Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_CAM_opt_diMethylformamide.com Output=isavuconazole_2113413_CAM_opt_diMethylformamide.log Initial command: /opt/g16/l1.exe "/tmp/Gau-98878.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= 98880. 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=n,n-diMethylformamide) ---------------------------------------------------------------------- 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=148,74=-40,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=148/2; 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=148,74=-40,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=148/2; 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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 = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11897843 A.U. after 15 cycles NFock= 15 Conv=0.80D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.99965 -24.79843 -24.78797 -19.24913 -14.51297 Alpha occ. eigenvalues -- -14.45217 -14.41956 -14.41634 -14.41124 -10.36955 Alpha occ. eigenvalues -- -10.36866 -10.35796 -10.34759 -10.34157 -10.32886 Alpha occ. eigenvalues -- -10.32342 -10.32075 -10.31475 -10.31379 -10.31041 Alpha occ. eigenvalues -- -10.31036 -10.30089 -10.30028 -10.29552 -10.28878 Alpha occ. eigenvalues -- -10.28798 -10.28637 -10.28054 -10.27627 -10.25431 Alpha occ. eigenvalues -- -8.06114 -6.02613 -6.02211 -6.01921 -1.31365 Alpha occ. eigenvalues -- -1.30856 -1.18524 -1.14719 -1.06700 -1.00506 Alpha occ. eigenvalues -- -1.00110 -0.99078 -0.96487 -0.94346 -0.93130 Alpha occ. eigenvalues -- -0.89368 -0.88882 -0.84777 -0.84410 -0.83781 Alpha occ. eigenvalues -- -0.83061 -0.79964 -0.74017 -0.72516 -0.71835 Alpha occ. eigenvalues -- -0.70237 -0.69924 -0.69444 -0.68481 -0.65566 Alpha occ. eigenvalues -- -0.64141 -0.63490 -0.63127 -0.62294 -0.60912 Alpha occ. eigenvalues -- -0.60626 -0.59052 -0.58294 -0.56546 -0.56144 Alpha occ. eigenvalues -- -0.55517 -0.54495 -0.54016 -0.53545 -0.53136 Alpha occ. eigenvalues -- -0.52183 -0.51621 -0.50974 -0.50618 -0.50493 Alpha occ. eigenvalues -- -0.50221 -0.49014 -0.48360 -0.47738 -0.47354 Alpha occ. eigenvalues -- -0.46811 -0.45599 -0.44717 -0.44465 -0.44208 Alpha occ. eigenvalues -- -0.43541 -0.43247 -0.42343 -0.42115 -0.40369 Alpha occ. eigenvalues -- -0.39519 -0.38814 -0.36621 -0.36160 -0.35724 Alpha occ. eigenvalues -- -0.35247 -0.34442 -0.34039 -0.33328 -0.32629 Alpha occ. eigenvalues -- -0.30796 -0.28709 -0.27166 Alpha virt. eigenvalues -- -0.05323 -0.02029 0.01516 0.03433 0.04440 Alpha virt. eigenvalues -- 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0.000000 -0.000000 0.000000 0.000000 15 C 0.000003 -0.000000 -0.000000 0.000000 0.000000 -0.000001 16 C 0.000001 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 17 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 18 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 19 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 21 C -0.000286 0.000002 -0.000000 0.000000 -0.000000 -0.000015 22 C 0.010986 -0.000067 0.000002 0.000000 -0.000019 -0.000066 23 C -0.069887 -0.022316 0.000083 0.000005 -0.000257 0.013065 24 C 0.324352 -0.047452 0.006512 0.000672 0.006592 -0.038193 25 C 4.816101 0.541401 -0.022143 -0.023905 -0.025400 0.485662 26 C 0.541401 4.953219 0.507865 -0.036563 -0.049714 -0.069980 27 C -0.022143 0.507865 4.834142 0.538321 -0.027458 -0.049014 28 C -0.023905 -0.036563 0.538321 4.900047 0.535483 -0.033669 29 C -0.025400 -0.049714 -0.027458 0.535483 4.862057 0.482589 30 C 0.485662 -0.069980 -0.049014 -0.033669 0.482589 4.993969 31 C 0.001108 0.005039 -0.040595 0.218763 -0.040721 0.004618 32 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 33 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 34 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 36 H -0.000022 -0.000000 -0.000000 0.000000 0.000000 -0.000010 37 H -0.006807 0.002679 0.000118 -0.000000 0.000003 -0.000257 38 H -0.034154 0.371434 -0.033566 0.003499 0.000555 0.005021 39 H 0.002713 -0.028169 0.377501 -0.041021 0.004152 0.000626 40 H 0.003005 0.000577 0.004221 -0.041990 0.378093 -0.028549 41 H -0.041074 0.004950 0.000478 0.003714 -0.036005 0.374674 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 0.001992 -0.000001 0.003955 2 F -0.000000 -0.000000 -0.000000 -0.001219 0.000344 0.000000 3 F 0.000000 0.000000 0.002379 -0.000010 -0.000010 0.000630 4 O 0.000000 0.000006 0.000001 0.006855 0.000000 0.001481 5 H -0.000000 -0.000046 -0.000018 0.000390 -0.000000 -0.000115 6 N 0.000000 -0.040072 -0.029562 0.000000 0.000000 0.000000 7 N 0.000000 -0.046901 0.003140 -0.000021 -0.000000 0.000006 8 N 0.000000 0.004954 -0.041355 0.000010 0.000000 0.000115 9 N -0.000000 -0.000000 -0.000000 0.000071 -0.000001 -0.000433 10 N 0.948174 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000000 0.403023 0.004915 -0.000001 -0.000000 0.000000 12 C 0.000000 0.005518 0.392645 -0.000000 -0.000000 -0.000002 13 C 0.000000 -0.000125 0.000764 0.000209 0.000000 -0.004463 14 C -0.000000 0.000001 -0.000008 -0.003477 -0.000007 -0.026651 15 C 0.000000 0.000000 0.000083 -0.038217 0.000158 -0.020964 16 C 0.000000 0.000000 -0.000001 0.369042 0.003262 0.002413 17 C 0.000000 -0.000000 -0.000000 -0.026137 -0.043523 0.000105 18 C -0.000000 -0.000000 0.000000 0.005191 0.364153 0.000045 19 C -0.000000 0.000000 -0.000001 0.000619 -0.025186 0.000030 20 C 0.000000 0.000000 -0.000019 0.003613 0.003369 -0.008250 21 C -0.000000 0.000000 0.000004 -0.001277 0.000107 0.383611 22 C 0.000000 0.000000 0.000000 0.001299 -0.000006 -0.019496 23 C -0.000000 -0.000000 -0.000000 -0.000080 0.000000 0.000003 24 C -0.000003 0.000000 0.000000 -0.000005 0.000000 0.000474 25 C 0.001108 -0.000000 -0.000000 0.000000 -0.000000 -0.000022 26 C 0.005039 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 27 C -0.040595 0.000000 0.000000 0.000000 0.000000 -0.000000 28 C 0.218763 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.040721 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004618 0.000000 0.000000 0.000000 -0.000000 -0.000010 31 C 4.684760 0.000000 0.000000 0.000000 -0.000000 0.000000 32 H 0.000000 0.525182 -0.000117 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000117 0.493472 0.000000 -0.000000 -0.000001 34 H 0.000000 -0.000000 0.000000 0.532152 -0.000098 -0.000128 35 H -0.000000 -0.000000 -0.000000 -0.000098 0.551890 -0.000002 36 H 0.000000 0.000000 -0.000001 -0.000128 -0.000002 0.506174 37 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001 38 H -0.000220 -0.000000 -0.000000 0.000000 -0.000000 0.000000 39 H -0.006027 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006203 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 0.001502 -0.000012 0.000000 0.001651 43 H -0.000000 -0.000001 -0.000018 -0.000009 -0.000000 0.000656 37 38 39 40 41 42 1 S -0.027880 0.000009 -0.000000 -0.000000 0.000136 -0.000012 2 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 F 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.010269 4 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.002867 5 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000064 6 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000202 7 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.003640 8 N -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.033167 9 N 0.004627 0.000006 0.000001 -0.000004 0.019135 -0.000003 10 N 0.000000 -0.000001 0.000540 0.000523 -0.000001 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000235 12 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.002705 13 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.376942 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000001 -0.024626 15 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.001818 16 C -0.000001 0.000000 -0.000000 0.000000 0.000000 -0.000208 17 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000001 18 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000012 19 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000129 20 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000353 21 C -0.000070 0.000000 0.000000 -0.000000 -0.000048 0.000318 22 C 0.001833 -0.000001 -0.000000 0.000000 -0.000343 0.000230 23 C 0.358072 0.004775 0.000005 0.000001 0.000651 -0.000000 24 C -0.003352 -0.011931 -0.000178 -0.000178 -0.012401 0.000000 25 C -0.006807 -0.034154 0.002713 0.003005 -0.041074 0.000000 26 C 0.002679 0.371434 -0.028169 0.000577 0.004950 -0.000000 27 C 0.000118 -0.033566 0.377501 0.004221 0.000478 -0.000000 28 C -0.000000 0.003499 -0.041021 -0.041990 0.003714 0.000000 29 C 0.000003 0.000555 0.004152 0.378093 -0.036005 -0.000000 30 C -0.000257 0.005021 0.000626 -0.028549 0.374674 -0.000000 31 C 0.000000 -0.000220 -0.006027 -0.006203 -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 0.001502 34 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000012 35 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000097 0.001651 37 H 0.497277 0.001861 -0.000001 0.000000 -0.000011 0.000000 38 H 0.001861 0.573050 -0.004759 0.000015 -0.000138 0.000000 39 H -0.000001 -0.004759 0.556639 -0.000141 0.000014 0.000000 40 H 0.000000 0.000015 -0.000141 0.558906 -0.004756 -0.000000 41 H -0.000011 -0.000138 0.000014 -0.004756 0.560211 0.000000 42 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.519386 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.020415 43 1 S 0.000072 2 F -0.000000 3 F 0.000322 4 O -0.000035 5 H 0.000213 6 N -0.000165 7 N -0.000092 8 N -0.041318 9 N -0.000004 10 N 0.000000 11 C 0.000166 12 C 0.001444 13 C 0.380923 14 C -0.039772 15 C 0.005531 16 C -0.000082 17 C 0.000000 18 C 0.000000 19 C 0.000002 20 C 0.000101 21 C -0.004146 22 C -0.000038 23 C 0.000000 24 C -0.000000 25 C -0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C -0.000000 30 C -0.000000 31 C -0.000000 32 H -0.000001 33 H -0.000018 34 H -0.000009 35 H -0.000000 36 H 0.000656 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.020415 43 H 0.539897 Mulliken charges: 1 1 S 0.296305 2 F -0.290112 3 F -0.282898 4 O -0.568921 5 H 0.351975 6 N -0.493359 7 N -0.325010 8 N -0.247195 9 N -0.488774 10 N -0.496608 11 C 0.224596 12 C 0.284285 13 C -0.073524 14 C 0.312831 15 C -0.104478 16 C -0.121234 17 C 0.316853 18 C -0.139793 19 C -0.141155 20 C 0.325183 21 C -0.146561 22 C 0.111774 23 C -0.350911 24 C 0.257791 25 C 0.092241 26 C -0.138376 27 C -0.096400 28 C 0.079310 29 C -0.090805 30 C -0.128406 31 C 0.231508 32 H 0.148571 33 H 0.172194 34 H 0.149250 35 H 0.145552 36 H 0.179091 37 H 0.171908 38 H 0.124543 39 H 0.138105 40 H 0.136479 41 H 0.130913 42 H 0.166492 43 H 0.176766 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.296305 2 F -0.290112 3 F -0.282898 4 O -0.216946 6 N -0.493359 7 N -0.325010 8 N -0.247195 9 N -0.488774 10 N -0.496608 11 C 0.373167 12 C 0.456480 13 C 0.269734 14 C 0.312831 15 C -0.104478 16 C 0.028016 17 C 0.316853 18 C 0.005759 19 C -0.141155 20 C 0.325183 21 C 0.032530 22 C 0.111774 23 C -0.179003 24 C 0.257791 25 C 0.092241 26 C -0.013833 27 C 0.041705 28 C 0.079310 29 C 0.045675 30 C 0.002507 31 C 0.231508 Electronic spatial extent (au): = 100035.6307 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2056 Y= -4.6064 Z= -3.0143 Tot= 6.3703 Quadrupole moment (field-independent basis, Debye-Ang): XX= -157.6169 YY= -242.5949 ZZ= -300.4657 XY= 26.3976 XZ= 32.0065 YZ= -71.3528 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 75.9423 YY= -9.0357 ZZ= -66.9066 XY= 26.3976 XZ= 32.0065 YZ= -71.3528 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -962.4527 YYY= -4756.4448 ZZZ= -6363.5562 XYY= -149.4164 XXY= -1170.6911 XXZ= -1068.1944 XZZ= -125.1539 YZZ= -2980.4139 YYZ= -2108.0658 XYZ= 302.5992 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7579.4027 YYYY= -70821.0200 ZZZZ= -118404.6399 XXXY= -6819.1305 XXXZ= -3858.3874 YYYX= -6267.1578 YYYZ= -37509.0657 ZZZX= -2286.2544 ZZZY= -59199.4000 XXYY= -10409.4651 XXZZ= -12062.9809 YYZZ= -39528.9349 XXYZ= -8033.7315 YYXZ= 1116.0854 ZZXY= -87.8012 N-N= 2.857399455979D+03 E-N=-9.820729832469D+03 KE= 1.741404028253D+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 -0.000433468 0.000920763 0.001246877 2 9 -0.002346949 -0.000967501 -0.000796096 3 9 -0.002200905 0.000589170 0.000707518 4 8 -0.000173013 -0.000483718 -0.002985276 5 1 -0.000859524 0.000822933 0.002438622 6 7 -0.000348784 -0.000738801 -0.001750880 7 7 0.000869673 0.001188527 -0.001166969 8 7 0.000000062 0.000589922 -0.002689190 9 7 0.000033164 0.001169448 0.000090460 10 7 -0.003650326 0.005777787 0.013480852 11 6 -0.001475612 -0.003537774 -0.001014970 12 6 0.000145714 0.002180319 0.005364945 13 6 0.000942185 0.001175672 0.001458892 14 6 0.002017026 -0.001194784 0.001411197 15 6 -0.001766294 0.000969607 -0.001555529 16 6 0.000688702 0.000433441 0.000272197 17 6 0.002569956 0.001875288 0.001135467 18 6 -0.002012319 -0.002455356 0.000861842 19 6 0.000963607 0.004461356 -0.000663041 20 6 0.001911109 -0.004153182 -0.000265808 21 6 0.001366260 0.000021746 -0.000120935 22 6 0.000480521 0.000010983 -0.001941081 23 6 -0.000636514 -0.000902133 0.000989884 24 6 -0.000144810 -0.000957928 -0.000380360 25 6 -0.000072243 0.000076562 0.000114085 26 6 -0.000513133 -0.001466486 0.000116086 27 6 -0.000731934 -0.000861796 0.001051324 28 6 0.000275314 -0.000422017 -0.001015307 29 6 0.000514858 0.001988281 0.000386938 30 6 0.000072692 0.000417363 0.000066778 31 6 0.003833182 -0.005935394 -0.014069969 32 1 -0.000074905 -0.000132797 0.000186210 33 1 0.000328496 -0.000446688 0.000430612 34 1 0.000149536 0.000073078 0.000156860 35 1 -0.000003997 0.000030512 -0.000673291 36 1 0.000160528 -0.000493087 -0.000554596 37 1 0.000199282 -0.000041302 -0.000321527 38 1 0.000006750 0.000559389 0.000383008 39 1 0.000162656 -0.000261912 -0.000612257 40 1 0.000156592 -0.000214996 -0.000503922 41 1 -0.000152327 0.000284622 0.000694273 42 1 0.000194619 -0.000830881 0.000259059 43 1 -0.000445427 0.000881765 -0.000222984 ------------------------------------------------------------------- Cartesian Forces: Max 0.014069969 RMS 0.002300285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015114364 RMS 0.001234233 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=-6.83334407D-04 EMin= 5.47411969D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01673267 RMS(Int)= 0.00013373 Iteration 2 RMS(Cart)= 0.00019812 RMS(Int)= 0.00001192 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29660 -0.00002 0.00000 -0.00011 -0.00011 3.29648 R2 3.24376 -0.00067 0.00000 -0.00221 -0.00221 3.24155 R3 2.53348 0.00266 0.00000 0.00465 0.00465 2.53814 R4 2.56236 -0.00212 0.00000 -0.00394 -0.00394 2.55842 R5 1.85964 -0.00271 0.00000 -0.00535 -0.00535 1.85430 R6 2.61040 0.00002 0.00000 0.00005 0.00005 2.61045 R7 2.55500 0.00167 0.00000 0.00347 0.00347 2.55847 R8 2.48956 0.00392 0.00000 0.00653 0.00652 2.49609 R9 2.56177 0.00082 0.00000 0.00105 0.00105 2.56282 R10 2.49362 -0.00086 0.00000 -0.00141 -0.00140 2.49222 R11 2.53736 -0.00270 0.00000 -0.00499 -0.00500 2.53236 R12 2.74467 0.00071 0.00000 0.00186 0.00186 2.74653 R13 2.45291 0.00107 0.00000 0.00167 0.00167 2.45458 R14 2.60134 0.00167 0.00000 0.00350 0.00350 2.60484 R15 2.17597 0.01511 0.00000 0.01131 0.01131 2.18728 R16 2.04236 -0.00002 0.00000 -0.00006 -0.00006 2.04230 R17 2.04124 -0.00020 0.00000 -0.00056 -0.00056 2.04068 R18 2.86581 -0.00008 0.00000 -0.00027 -0.00027 2.86553 R19 2.05271 -0.00065 0.00000 -0.00185 -0.00185 2.05086 R20 2.06736 -0.00095 0.00000 -0.00276 -0.00276 2.06460 R21 2.93791 0.00166 0.00000 0.00652 0.00651 2.94442 R22 2.78352 -0.00088 0.00000 -0.00371 -0.00372 2.77979 R23 2.80795 -0.00104 0.00000 -0.00348 -0.00349 2.80446 R24 2.78903 -0.00067 0.00000 -0.00200 -0.00199 2.78704 R25 2.97505 0.00018 0.00000 0.00182 0.00184 2.97689 R26 2.53900 -0.00010 0.00000 -0.00038 -0.00039 2.53861 R27 2.04403 -0.00008 0.00000 -0.00024 -0.00024 2.04379 R28 2.74634 -0.00100 0.00000 -0.00260 -0.00261 2.74373 R29 2.53312 0.00210 0.00000 0.00396 0.00396 2.53708 R30 2.05682 -0.00017 0.00000 -0.00048 -0.00048 2.05634 R31 2.50450 0.00249 0.00000 0.00432 0.00432 2.50883 R32 2.79162 0.00007 0.00000 0.00020 0.00020 2.79182 R33 2.05114 -0.00049 0.00000 -0.00138 -0.00138 2.04975 R34 2.57961 -0.00021 0.00000 -0.00043 -0.00043 2.57918 R35 2.04084 -0.00021 0.00000 -0.00059 -0.00059 2.04025 R36 2.78597 0.00009 0.00000 0.00024 0.00024 2.78621 R37 2.64283 0.00079 0.00000 0.00173 0.00173 2.64456 R38 2.64176 0.00103 0.00000 0.00224 0.00223 2.64400 R39 2.61467 -0.00058 0.00000 -0.00120 -0.00120 2.61347 R40 2.04975 -0.00061 0.00000 -0.00172 -0.00172 2.04803 R41 2.64148 0.00080 0.00000 0.00174 0.00174 2.64322 R42 2.04907 -0.00034 0.00000 -0.00097 -0.00097 2.04810 R43 2.63994 0.00051 0.00000 0.00110 0.00110 2.64103 R44 2.71081 -0.00063 0.00000 -0.00156 -0.00156 2.70925 R45 2.61644 -0.00066 0.00000 -0.00138 -0.00138 2.61506 R46 2.04927 -0.00028 0.00000 -0.00078 -0.00078 2.04849 R47 2.04662 -0.00039 0.00000 -0.00109 -0.00109 2.04554 A1 1.55008 0.00145 0.00000 0.00513 0.00512 1.55521 A2 1.87201 -0.00010 0.00000 -0.00060 -0.00060 1.87141 A3 1.79485 0.00087 0.00000 0.00605 0.00605 1.80089 A4 1.79321 0.00171 0.00000 0.00563 0.00563 1.79884 A5 1.90474 0.00075 0.00000 0.00189 0.00189 1.90662 A6 2.09243 0.00016 0.00000 0.00121 0.00121 2.09364 A7 2.28587 -0.00091 0.00000 -0.00307 -0.00306 2.28281 A8 1.95623 -0.00031 0.00000 -0.00035 -0.00036 1.95587 A9 2.00251 -0.00211 0.00000 -0.00850 -0.00850 1.99400 A10 2.15567 0.00130 0.00000 0.00577 0.00577 2.16144 A11 2.12501 0.00081 0.00000 0.00273 0.00273 2.12774 A12 1.92942 -0.00122 0.00000 -0.00503 -0.00504 1.92438 A13 2.20869 0.00104 0.00000 0.00523 0.00523 2.21392 A14 2.14501 0.00018 0.00000 -0.00014 -0.00014 2.14487 A15 1.93584 -0.00130 0.00000 -0.00531 -0.00532 1.93052 A16 1.88597 0.00054 0.00000 0.00506 0.00506 1.89103 A17 1.89857 0.00044 0.00000 0.00061 0.00060 1.89917 A18 1.95796 0.00064 0.00000 0.00522 0.00523 1.96319 A19 1.87596 0.00012 0.00000 -0.00208 -0.00208 1.87388 A20 1.90879 -0.00044 0.00000 -0.00370 -0.00370 1.90510 A21 1.96701 0.00034 0.00000 0.00173 0.00171 1.96872 A22 2.01592 -0.00144 0.00000 -0.01131 -0.01129 2.00462 A23 1.99970 -0.00017 0.00000 0.00445 0.00446 2.00416 A24 2.13084 0.00115 0.00000 0.00657 0.00657 2.13741 A25 2.10702 -0.00003 0.00000 -0.00233 -0.00233 2.10468 A26 2.04038 -0.00019 0.00000 -0.00208 -0.00210 2.03828 A27 2.14737 0.00083 0.00000 0.00880 0.00879 2.15616 A28 1.93885 -0.00040 0.00000 -0.00163 -0.00164 1.93721 A29 2.08548 -0.00002 0.00000 -0.00402 -0.00403 2.08144 A30 2.10068 0.00046 0.00000 0.00176 0.00176 2.10244 A31 2.10407 0.00068 0.00000 0.00135 0.00136 2.10542 A32 2.08038 -0.00052 0.00000 -0.00182 -0.00182 2.07855 A33 2.09866 -0.00016 0.00000 0.00047 0.00047 2.09914 A34 2.11241 -0.00027 0.00000 -0.00043 -0.00043 2.11198 A35 2.07412 -0.00018 0.00000 -0.00001 -0.00002 2.07410 A36 2.08031 0.00046 0.00000 0.00118 0.00119 2.08151 A37 2.01144 0.00015 0.00000 0.00162 0.00159 2.01303 A38 2.06945 -0.00006 0.00000 0.00068 0.00063 2.07008 A39 2.18061 -0.00001 0.00000 0.00121 0.00115 2.18176 A40 2.16712 -0.00188 0.00000 -0.00658 -0.00655 2.16057 A41 2.05992 0.00086 0.00000 0.00418 0.00414 2.06406 A42 2.13004 -0.00186 0.00000 -0.00663 -0.00669 2.12335 A43 2.08042 0.00105 0.00000 0.00483 0.00481 2.08522 A44 2.18773 -0.00078 0.00000 -0.00012 -0.00010 2.18763 A45 2.03218 0.00017 0.00000 -0.00444 -0.00444 2.02774 A46 2.15947 -0.00157 0.00000 -0.00649 -0.00649 2.15298 A47 1.93429 0.00075 0.00000 0.00323 0.00325 1.93754 A48 1.93249 0.00059 0.00000 0.00375 0.00375 1.93624 A49 1.99077 -0.00100 0.00000 -0.00368 -0.00369 1.98708 A50 2.19675 0.00001 0.00000 -0.00009 -0.00009 2.19667 A51 2.09545 0.00099 0.00000 0.00383 0.00383 2.09928 A52 1.93653 -0.00084 0.00000 -0.00408 -0.00409 1.93244 A53 2.10270 0.00010 0.00000 0.00008 0.00008 2.10278 A54 2.24394 0.00074 0.00000 0.00402 0.00402 2.24796 A55 1.99105 0.00070 0.00000 0.00311 0.00310 1.99415 A56 2.07586 0.00051 0.00000 0.00188 0.00189 2.07775 A57 2.21627 -0.00121 0.00000 -0.00499 -0.00499 2.21128 A58 2.12376 -0.00098 0.00000 -0.00397 -0.00397 2.11979 A59 2.08711 0.00044 0.00000 0.00169 0.00169 2.08880 A60 2.07232 0.00054 0.00000 0.00228 0.00228 2.07460 A61 2.11004 -0.00036 0.00000 -0.00146 -0.00146 2.10858 A62 2.09871 0.00048 0.00000 0.00261 0.00261 2.10131 A63 2.07444 -0.00012 0.00000 -0.00115 -0.00115 2.07329 A64 2.09282 -0.00059 0.00000 -0.00245 -0.00245 2.09036 A65 2.10135 -0.00031 0.00000 -0.00255 -0.00255 2.09880 A66 2.08901 0.00090 0.00000 0.00500 0.00500 2.09402 A67 2.08855 0.00132 0.00000 0.00542 0.00543 2.09397 A68 2.09586 -0.00051 0.00000 -0.00211 -0.00211 2.09374 A69 2.09878 -0.00081 0.00000 -0.00331 -0.00331 2.09547 A70 2.09457 -0.00096 0.00000 -0.00418 -0.00418 2.09039 A71 2.08818 0.00099 0.00000 0.00526 0.00526 2.09344 A72 2.10043 -0.00003 0.00000 -0.00108 -0.00108 2.09935 A73 2.10808 0.00005 0.00000 0.00039 0.00039 2.10847 A74 2.07216 0.00065 0.00000 0.00401 0.00401 2.07617 A75 2.10294 -0.00070 0.00000 -0.00439 -0.00439 2.09855 A76 3.14071 0.00005 0.00000 0.00277 0.00277 3.14348 A77 3.14207 -0.00002 0.00000 -0.00091 -0.00091 3.14116 D1 0.01317 -0.00015 0.00000 -0.00775 -0.00776 0.00541 D2 3.13232 -0.00009 0.00000 -0.00471 -0.00472 3.12760 D3 -0.01219 0.00012 0.00000 0.00649 0.00650 -0.00569 D4 3.13437 0.00007 0.00000 0.00394 0.00395 3.13833 D5 -0.79884 -0.00019 0.00000 -0.00227 -0.00228 -0.80112 D6 1.76476 0.00029 0.00000 -0.00435 -0.00431 1.76045 D7 2.98584 -0.00036 0.00000 -0.00639 -0.00642 2.97941 D8 -0.00885 0.00002 0.00000 0.00012 0.00012 -0.00872 D9 3.13327 0.00005 0.00000 0.00242 0.00242 3.13569 D10 0.00998 -0.00011 0.00000 -0.00437 -0.00437 0.00561 D11 -3.11978 -0.00026 0.00000 -0.01010 -0.01012 -3.12990 D12 0.00248 -0.00014 0.00000 -0.00651 -0.00653 -0.00406 D13 3.12806 -0.00011 0.00000 -0.00457 -0.00459 3.12347 D14 0.00405 0.00008 0.00000 0.00399 0.00398 0.00803 D15 -3.13805 0.00005 0.00000 0.00173 0.00173 -3.13632 D16 -0.00826 0.00017 0.00000 0.00718 0.00716 -0.00110 D17 3.12201 0.00033 0.00000 0.01271 0.01269 3.13470 D18 -3.13148 0.00012 0.00000 0.00489 0.00488 -3.12660 D19 -0.00120 0.00028 0.00000 0.01042 0.01041 0.00921 D20 -0.90290 0.00037 0.00000 0.01878 0.01878 -0.88412 D21 -3.05575 0.00004 0.00000 0.01227 0.01228 -3.04347 D22 1.15683 0.00002 0.00000 0.01349 0.01349 1.17032 D23 2.21866 0.00042 0.00000 0.02127 0.02127 2.23993 D24 0.06581 0.00010 0.00000 0.01477 0.01477 0.08058 D25 -2.00479 0.00007 0.00000 0.01598 0.01598 -1.98881 D26 -0.01030 0.00014 0.00000 0.00678 0.00676 -0.00354 D27 -3.13088 0.00010 0.00000 0.00397 0.00396 -3.12692 D28 0.00055 -0.00004 0.00000 -0.00157 -0.00157 -0.00102 D29 -3.13920 -0.00005 0.00000 -0.00252 -0.00253 3.14146 D30 1.14356 -0.00030 0.00000 -0.00587 -0.00587 1.13769 D31 -1.37682 0.00017 0.00000 0.00322 0.00322 -1.37360 D32 -2.68525 -0.00017 0.00000 0.00144 0.00145 -2.68380 D33 -3.02876 -0.00008 0.00000 0.00047 0.00047 -3.02829 D34 0.73405 0.00039 0.00000 0.00956 0.00955 0.74360 D35 -0.57438 0.00005 0.00000 0.00778 0.00779 -0.56659 D36 -0.92986 -0.00017 0.00000 -0.00232 -0.00233 -0.93219 D37 2.83294 0.00030 0.00000 0.00677 0.00676 2.83970 D38 1.52451 -0.00003 0.00000 0.00499 0.00500 1.52951 D39 -0.05522 0.00045 0.00000 0.01458 0.01458 -0.04064 D40 -2.57233 0.00019 0.00000 0.00627 0.00625 -2.56608 D41 2.44923 0.00058 0.00000 0.00971 0.00971 2.45895 D42 -0.06788 0.00032 0.00000 0.00139 0.00138 -0.06650 D43 0.09698 0.00034 0.00000 0.00844 0.00845 0.10543 D44 2.65980 0.00051 0.00000 0.00786 0.00788 2.66768 D45 -2.34551 0.00001 0.00000 0.00206 0.00205 -2.34346 D46 0.21731 0.00018 0.00000 0.00148 0.00148 0.21879 D47 -2.88317 -0.00056 0.00000 -0.00740 -0.00739 -2.89056 D48 0.27179 -0.00057 0.00000 -0.00787 -0.00786 0.26394 D49 -0.29469 0.00009 0.00000 0.00364 0.00362 -0.29107 D50 2.86028 0.00008 0.00000 0.00317 0.00316 2.86343 D51 2.27417 0.00031 0.00000 -0.00198 -0.00197 2.27220 D52 -0.85405 0.00030 0.00000 -0.00244 -0.00244 -0.85649 D53 0.09797 0.00007 0.00000 -0.00703 -0.00704 0.09093 D54 3.07180 0.00027 0.00000 0.00773 0.00776 3.07956 D55 -2.45067 -0.00021 0.00000 -0.01452 -0.01455 -2.46522 D56 0.52316 -0.00001 0.00000 0.00024 0.00025 0.52341 D57 1.26934 -0.00025 0.00000 -0.00668 -0.00670 1.26265 D58 -2.04002 -0.00005 0.00000 0.00808 0.00810 -2.03192 D59 -0.19198 -0.00038 0.00000 -0.00479 -0.00479 -0.19677 D60 -2.55111 -0.00049 0.00000 -0.00762 -0.00762 -2.55874 D61 2.32350 -0.00044 0.00000 -0.01229 -0.01229 2.31121 D62 -0.03563 -0.00055 0.00000 -0.01512 -0.01512 -0.05076 D63 3.13934 -0.00024 0.00000 -0.00724 -0.00724 3.13210 D64 -0.19774 -0.00015 0.00000 -0.00284 -0.00284 -0.20058 D65 -0.01577 -0.00023 0.00000 -0.00679 -0.00679 -0.02255 D66 2.93034 -0.00015 0.00000 -0.00239 -0.00239 2.92796 D67 -2.82721 0.00009 0.00000 0.00373 0.00374 -2.82347 D68 0.52547 -0.00027 0.00000 -0.01326 -0.01327 0.51220 D69 0.50555 0.00001 0.00000 -0.00051 -0.00052 0.50504 D70 -2.42496 -0.00034 0.00000 -0.01751 -0.01753 -2.44248 D71 -0.28080 0.00016 0.00000 0.00428 0.00425 -0.27655 D72 2.63440 0.00054 0.00000 0.02244 0.02243 2.65684 D73 2.72176 0.00035 0.00000 0.01234 0.01229 2.73405 D74 -0.24506 -0.00015 0.00000 -0.00417 -0.00415 -0.24921 D75 -0.13723 0.00012 0.00000 0.00090 0.00090 -0.13633 D76 2.98069 0.00016 0.00000 0.00402 0.00402 2.98472 D77 1.19572 -0.00012 0.00000 0.00103 0.00102 1.19674 D78 -1.96954 -0.00008 0.00000 0.00415 0.00415 -1.96540 D79 -2.72765 0.00005 0.00000 0.00367 0.00367 -2.72398 D80 0.39027 0.00009 0.00000 0.00679 0.00680 0.39707 D81 0.00939 -0.00008 0.00000 -0.00432 -0.00431 0.00508 D82 -3.13421 -0.00007 0.00000 -0.00326 -0.00326 -3.13748 D83 -3.13768 -0.00003 0.00000 -0.00152 -0.00151 -3.13919 D84 0.00190 -0.00002 0.00000 -0.00047 -0.00046 0.00143 D85 -3.09607 -0.00003 0.00000 -0.00271 -0.00272 -3.09879 D86 0.04569 -0.00004 0.00000 -0.00279 -0.00279 0.04290 D87 0.04762 -0.00004 0.00000 -0.00381 -0.00381 0.04381 D88 -3.09380 -0.00004 0.00000 -0.00389 -0.00389 -3.09769 D89 -3.13964 0.00001 0.00000 0.00047 0.00047 -3.13917 D90 0.00532 -0.00001 0.00000 -0.00030 -0.00030 0.00502 D91 0.00178 0.00001 0.00000 0.00054 0.00054 0.00233 D92 -3.13644 -0.00000 0.00000 -0.00022 -0.00023 -3.13667 D93 3.14007 0.00000 0.00000 -0.00000 -0.00000 3.14007 D94 -0.00081 -0.00002 0.00000 -0.00090 -0.00090 -0.00171 D95 -0.00136 -0.00000 0.00000 -0.00008 -0.00008 -0.00144 D96 3.14094 -0.00002 0.00000 -0.00097 -0.00097 3.13997 D97 -0.00109 -0.00001 0.00000 -0.00045 -0.00045 -0.00154 D98 -3.14108 -0.00001 0.00000 -0.00050 -0.00050 -3.14157 D99 3.13719 0.00001 0.00000 0.00031 0.00031 3.13750 D100 -0.00280 0.00001 0.00000 0.00027 0.00027 -0.00254 D101 -0.00006 -0.00000 0.00000 -0.00011 -0.00011 -0.00017 D102 -3.14062 -0.00000 0.00000 -0.00017 -0.00017 -3.14079 D103 3.13994 -0.00000 0.00000 -0.00007 -0.00007 3.13987 D104 -0.00062 -0.00000 0.00000 -0.00013 -0.00013 -0.00075 D105 0.00048 0.00001 0.00000 0.00057 0.00057 0.00105 D106 3.14145 0.00001 0.00000 0.00057 0.00057 -3.14116 D107 3.14103 0.00001 0.00000 0.00063 0.00063 -3.14152 D108 -0.00118 0.00001 0.00000 0.00064 0.00064 -0.00054 D109 0.00025 -0.00001 0.00000 -0.00048 -0.00048 -0.00023 D110 3.14112 0.00001 0.00000 0.00044 0.00043 3.14155 D111 -3.14072 -0.00001 0.00000 -0.00048 -0.00048 -3.14120 D112 0.00015 0.00001 0.00000 0.00043 0.00043 0.00058 Item Value Threshold Converged? Maximum Force 0.015114 0.000002 NO RMS Force 0.001234 0.000001 NO Maximum Displacement 0.116536 0.000006 NO RMS Displacement 0.016754 0.000004 NO Predicted change in Energy=-3.442275D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.652001 5.317708 7.276574 2 9 0 -1.147198 7.896508 3.750568 3 9 0 3.794495 9.735597 3.870259 4 8 0 3.126197 5.697327 4.869157 5 1 0 3.393843 5.436177 3.961953 6 7 0 5.384731 7.344251 0.992793 7 7 0 4.553224 5.965390 2.556840 8 7 0 5.025280 7.099136 3.132188 9 7 0 1.998359 7.562132 8.461995 10 7 0 -0.378875 9.335675 15.471978 11 6 0 4.786015 6.162914 1.273838 12 6 0 5.515084 7.906135 2.181068 13 6 0 4.927511 7.277697 4.571261 14 6 0 3.512593 7.011564 5.047260 15 6 0 2.367855 8.057366 4.893598 16 6 0 1.028598 7.533877 4.526476 17 6 0 0.064080 8.363503 4.095106 18 6 0 0.250585 9.797453 4.225784 19 6 0 1.525602 10.216526 4.191333 20 6 0 2.571099 9.414441 4.353054 21 6 0 3.004124 7.644064 6.274146 22 6 0 2.250828 6.954826 7.341905 23 6 0 1.028345 5.511022 8.862804 24 6 0 1.304550 6.758953 9.341528 25 6 0 0.937020 7.296473 10.664347 26 6 0 0.277540 6.509181 11.614975 27 6 0 -0.063517 7.027872 12.850812 28 6 0 0.254478 8.354688 13.158865 29 6 0 0.914780 9.150785 12.218946 30 6 0 1.250386 8.621827 10.985028 31 6 0 -0.096246 8.896344 14.439109 32 1 0 4.517106 5.431326 0.525195 33 1 0 5.942422 8.874227 2.396288 34 1 0 0.833819 6.474341 4.622113 35 1 0 -0.599570 10.408554 4.522268 36 1 0 3.605440 8.449462 6.681935 37 1 0 0.501894 4.702065 9.346634 38 1 0 0.026953 5.478094 11.394469 39 1 0 -0.574149 6.409988 13.580273 40 1 0 1.161345 10.178880 12.458351 41 1 0 1.761832 9.231642 10.251371 42 1 0 5.265790 8.279690 4.814942 43 1 0 5.578752 6.550318 5.061616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188299 0.000000 3 F 5.975869 5.274174 0.000000 4 O 2.848336 4.934526 4.213318 0.000000 5 H 3.746300 5.169039 4.319021 0.981251 0.000000 6 N 7.584594 7.111710 4.065366 4.779073 4.052196 7 N 5.577855 6.135879 4.063890 2.730398 1.896990 8 N 5.632799 6.254413 3.001751 2.930639 2.472959 9 N 2.561762 5.674846 5.388330 4.202142 5.168891 10 N 9.350571 11.834398 12.335998 11.744910 12.724786 11 C 6.824167 6.659021 4.526432 3.987241 3.113238 12 C 6.898373 6.844665 3.026670 4.220360 3.711052 13 C 4.678594 6.161052 2.795783 2.414756 2.472770 14 C 3.361665 4.917132 2.980798 1.381391 1.916725 15 C 3.700912 3.699729 2.428782 2.479005 2.965004 16 C 3.586514 2.338295 3.595605 2.808962 3.211451 17 C 4.681891 1.343125 3.981105 4.133305 4.435571 18 C 5.598161 2.406911 3.562235 5.049169 5.382416 19 C 5.790778 3.566598 2.341421 4.841953 5.137574 20 C 5.116145 4.061138 1.353857 3.793604 4.081231 21 C 2.871417 4.864736 3.282966 2.403889 3.220696 22 C 1.744425 5.032996 4.708282 2.908961 3.877738 23 C 1.715355 6.046362 7.100995 4.514965 5.442383 24 C 2.542036 6.209987 6.707833 4.944446 5.920702 25 C 3.987946 7.245988 7.763641 6.397967 7.376907 26 C 4.704304 8.111933 9.097217 7.367497 8.332552 27 C 6.077812 9.205614 10.142306 8.697784 9.669470 28 C 6.765919 9.523165 10.035777 9.166656 10.146748 29 C 6.297858 8.805588 8.850725 8.416420 9.387331 30 C 4.983084 7.655841 7.637598 7.033864 8.004146 31 C 8.195421 10.786523 11.293485 10.592537 11.572566 32 H 7.335043 6.968824 5.498943 4.568960 3.615667 33 H 7.407680 7.283730 2.743746 4.913135 4.557054 34 H 3.008885 2.589706 4.468409 2.433060 2.840303 35 H 6.210676 2.684360 4.492860 6.016422 6.402018 36 H 3.738637 5.611260 3.097646 3.330178 4.064845 37 H 2.446816 6.651310 8.134393 5.284440 6.156060 38 H 4.429850 8.102875 9.430506 7.227245 8.159657 39 H 6.773879 9.957973 11.154779 9.491259 10.450137 40 H 7.121977 9.293227 8.993626 9.029996 9.983289 41 H 4.917353 7.246066 6.715972 6.581877 7.525011 42 H 5.281329 6.512000 2.275259 3.354012 3.509607 43 H 4.673835 6.983515 3.840431 2.603778 2.687823 6 7 8 9 10 6 N 0.000000 7 N 2.244751 0.000000 8 N 2.183186 1.356186 0.000000 9 N 8.203900 6.629311 6.146825 0.000000 10 N 15.710880 14.229730 13.655673 7.611607 0.000000 11 C 1.353885 1.318826 2.094571 7.835716 15.437930 12 C 1.320872 2.198379 1.340069 7.206646 14.609266 13 C 3.608174 2.433132 1.453401 4.878385 12.297099 14 C 4.478201 2.894750 2.442005 3.775771 11.367488 15 C 4.982605 3.822648 3.329065 3.621497 11.003669 16 C 5.612376 4.331582 4.255174 4.053337 11.181747 17 C 6.242800 5.316918 5.209543 4.842866 11.426922 18 C 6.544454 5.998565 5.592368 5.098712 11.273258 19 C 5.776979 5.469023 4.804961 5.050531 11.474140 20 C 4.847016 4.364762 3.588057 4.543399 11.503870 21 C 5.800851 4.363028 3.775436 2.409349 9.945167 22 C 7.091137 5.401560 5.043820 1.298909 8.870281 23 C 9.180191 7.238536 7.165023 2.304045 7.764626 24 C 9.310845 7.564100 7.246755 1.378421 6.859726 25 C 10.645345 8.976657 8.572411 2.459140 5.385466 26 C 11.815731 10.031300 9.738929 3.743154 4.826637 27 C 13.053587 11.331770 10.970532 4.878369 3.506553 28 C 13.242122 11.687210 11.174578 5.072460 2.591132 29 C 12.217632 10.804688 10.182074 4.220502 3.505702 30 C 10.888975 9.433967 8.845083 2.836919 4.826675 31 C 14.603203 13.091844 12.542187 6.472511 1.157458 32 H 2.151907 2.100979 3.136279 8.595186 16.205583 33 H 2.149801 3.227534 2.129236 7.353232 14.530843 34 H 5.885534 4.284665 4.492059 4.157420 11.286162 35 H 7.593353 7.082083 6.672594 5.511153 11.004360 36 H 6.062484 4.907679 4.054631 2.557084 9.691491 37 H 10.030449 8.006907 8.051478 3.346935 7.730844 38 H 11.848342 9.941241 9.791646 4.102324 5.627762 39 H 13.958000 12.165677 11.873963 5.843116 3.489459 40 H 12.543171 11.282653 10.554247 4.849621 3.487868 41 H 10.119729 8.812836 8.116677 2.458674 5.643420 42 H 3.936752 3.311006 2.069593 4.948938 12.105774 43 H 4.150096 2.769070 2.080919 5.040393 12.313699 11 12 13 14 15 11 C 0.000000 12 C 2.096051 0.000000 13 C 3.483643 2.540315 0.000000 14 C 4.071919 3.609056 1.516375 0.000000 15 C 4.747538 4.157613 2.695111 1.558120 0.000000 16 C 5.155325 5.076226 3.907577 2.591188 1.484058 17 C 5.924426 5.795358 5.005863 3.824471 2.457375 18 C 6.518741 5.955913 5.323736 4.367688 2.820764 19 C 5.964381 5.029417 4.511545 3.866849 2.421680 20 C 4.995984 3.957216 3.188411 2.672480 1.474838 21 C 5.511082 4.809043 2.594891 1.471002 1.575300 22 C 6.623876 6.180177 3.865921 2.619287 2.687656 23 C 8.493377 8.397202 6.061516 4.793902 4.902321 24 C 8.807014 8.385512 6.012519 4.835288 4.754006 25 C 10.211825 9.659005 7.283547 6.185986 5.993979 26 C 11.286512 10.880347 8.475066 7.338449 7.207163 27 C 12.581433 12.072099 9.670767 8.583954 8.383835 28 C 12.907074 12.181429 9.835857 8.844062 8.536357 29 C 11.987878 11.111748 8.837281 7.921993 7.547696 30 C 10.623283 9.808648 7.514275 6.554969 6.218751 31 C 14.304982 13.517660 11.190736 10.236355 9.894062 32 H 1.080740 3.140470 4.466338 4.894412 5.531574 33 H 3.154107 1.079879 2.882613 4.049843 4.436366 34 H 5.189199 5.470190 4.172084 2.764994 2.221023 35 H 7.588299 7.009445 6.352424 5.359575 3.804153 36 H 5.989122 4.919324 2.752426 2.179068 2.209865 37 H 9.255150 9.313618 7.001725 5.734345 5.879574 38 H 11.204679 10.995533 8.591287 7.401911 7.375215 39 H 13.425377 13.009962 10.591670 9.480278 9.318131 40 H 12.424152 11.390477 9.209074 8.395507 7.948709 41 H 9.957855 8.998537 6.789924 5.922558 5.518326 42 H 4.153354 2.671888 1.085266 2.176192 2.907514 43 H 3.889187 3.184313 1.092540 2.117066 3.550955 16 17 18 19 20 16 C 0.000000 17 C 1.343374 0.000000 18 C 2.412363 1.451921 0.000000 19 C 2.748807 2.361991 1.342564 0.000000 20 C 2.438422 2.730596 2.355351 1.327613 0.000000 21 C 2.639923 3.729567 4.051524 3.625148 2.648082 22 C 3.123425 4.160281 4.668160 4.592466 3.884007 23 C 4.784944 5.638918 6.362418 6.649186 6.160732 24 C 4.884811 5.624792 6.042695 6.207108 5.791428 25 C 6.143143 6.712339 6.941267 7.125521 6.854810 26 C 7.201452 7.748064 8.087868 8.391217 8.150856 27 C 8.410905 8.857910 9.064235 9.363728 9.211341 28 C 8.705810 9.065763 9.048841 9.246558 9.166903 29 C 7.861389 8.206112 8.046737 8.121052 8.042709 30 C 6.553298 6.996075 6.933187 6.983774 6.808495 31 C 10.068858 10.358959 10.258865 10.458977 10.445653 32 H 5.709699 6.416492 7.138671 6.729621 5.857017 33 H 5.520860 6.140173 6.049496 4.953004 3.935299 34 H 1.081528 2.106933 3.397104 3.829893 3.425598 35 H 3.303743 2.192061 1.088169 2.159341 3.327167 36 H 3.482013 4.386377 4.370905 3.694772 2.724836 37 H 5.615203 6.416880 7.228364 7.618031 7.171049 38 H 7.238706 7.849055 8.372391 8.751221 8.458667 39 H 9.263000 9.705254 9.983065 10.346540 10.201025 40 H 8.362314 8.628062 8.291570 8.275125 8.262422 41 H 6.016183 6.444814 6.237925 6.144092 5.956381 42 H 4.311988 5.251950 5.272854 4.257843 2.960128 43 H 4.685900 5.885014 6.295384 5.534121 4.213222 21 22 23 24 25 21 C 0.000000 22 C 1.477367 0.000000 23 C 3.892907 2.427379 0.000000 24 C 3.616740 2.220879 1.364844 0.000000 25 C 4.864936 3.589072 2.538056 1.474400 0.000000 26 C 6.103005 4.727747 3.022329 2.507129 1.399441 27 C 7.283039 5.975750 4.404226 3.776109 2.419473 28 C 7.447476 6.307302 5.209745 4.268616 2.794334 29 C 6.478905 5.512966 4.952217 3.761956 2.419865 30 C 5.120940 4.129422 3.772299 2.484818 1.399142 31 C 8.823102 7.723249 6.619690 5.702281 4.228009 32 H 6.343167 7.343337 9.038448 9.476858 10.913212 33 H 5.018433 6.463056 8.790627 8.615138 9.793066 34 H 2.967776 3.104199 4.353078 4.751366 6.098782 35 H 4.868069 5.291820 6.743603 6.338022 7.054877 36 H 1.084683 2.122374 4.475717 3.901967 4.930462 37 H 4.935251 3.486064 1.079654 2.207957 2.942219 38 H 6.306559 4.852797 2.722719 2.736316 2.160510 39 H 8.228395 6.869832 5.062671 4.649543 3.401781 40 H 6.932930 6.144878 5.893602 4.629362 3.402506 41 H 4.458925 3.726662 4.038457 2.674156 2.143769 42 H 2.765579 4.151000 6.481254 6.204357 7.343058 43 H 3.048806 4.054432 6.019582 6.052270 7.313892 26 27 28 29 30 26 C 0.000000 27 C 1.382988 0.000000 28 C 2.406247 1.398734 0.000000 29 C 2.783690 2.421379 1.397575 0.000000 30 C 2.409675 2.783556 2.405985 1.383829 0.000000 31 C 3.716719 2.452539 1.433676 2.452762 3.717453 32 H 11.921364 13.245826 13.650116 12.788860 11.413101 33 H 11.075582 12.197434 12.184239 11.038037 9.790064 34 H 7.015040 8.295969 8.760564 8.054923 6.728440 35 H 8.141310 9.004499 8.918440 7.944438 6.955717 36 H 6.258953 7.316912 7.293048 6.195966 4.908421 37 H 2.908844 4.243623 5.285450 5.311475 4.313828 38 H 1.083770 2.128599 3.382256 3.867384 3.398159 39 H 2.144204 1.083808 2.155474 3.403247 3.867358 40 H 3.867698 3.403404 2.154252 1.084015 2.145466 41 H 3.387379 3.865953 3.390381 2.143685 1.082453 42 H 8.617295 9.723362 9.733443 8.631880 7.369565 43 H 8.429178 9.629893 9.857438 8.929862 7.623169 31 32 33 34 35 31 C 0.000000 32 H 15.062749 0.000000 33 H 13.472028 4.169662 0.000000 34 H 10.154041 5.607069 6.067254 0.000000 35 H 10.044096 8.181061 7.047809 4.188389 0.000000 36 H 8.606738 6.917061 4.899865 3.978173 5.117061 37 H 6.624429 9.719647 9.762868 5.056900 7.553261 38 H 4.579241 11.760306 11.291313 6.892631 8.481104 39 H 2.673567 14.046841 13.176483 9.068360 9.901345 40 H 2.673918 13.274058 11.216324 8.673956 8.132342 41 H 4.593695 10.799650 8.905471 6.336597 6.307453 42 H 11.034323 5.203425 2.580929 4.789451 6.246613 43 H 11.209230 4.791488 3.554825 4.765850 7.304009 36 37 38 39 40 36 H 0.000000 37 H 5.547577 0.000000 38 H 6.621373 2.240853 0.000000 39 H 8.319585 4.690264 2.451018 0.000000 40 H 6.506264 6.333495 4.951371 4.298278 0.000000 41 H 4.092868 4.787804 4.290175 4.949761 2.475602 42 H 2.504246 7.485341 8.864792 10.697275 8.881165 43 H 3.182160 6.895789 8.489827 10.509301 9.348349 41 42 43 41 H 0.000000 42 H 6.537484 0.000000 43 H 6.977961 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3174967 0.0636580 0.0615175 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2857.4092914891 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.86D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.017521 -0.008449 0.006617 Rot= 1.000000 0.000192 -0.000107 -0.000800 Ang= 0.10 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36289452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2686. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2402 2009. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2686. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 1178 222. Error on total polarization charges = 0.01027 SCF Done: E(RCAM-B3LYP) = -1754.11925603 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000477488 -0.000463264 -0.000034054 2 9 -0.000758079 -0.000444792 -0.000002527 3 9 -0.000290011 -0.001149109 0.000397491 4 8 0.000019678 0.000221550 0.001015153 5 1 0.000030336 0.000081120 -0.000283087 6 7 0.000551211 0.000399830 -0.001724196 7 7 -0.000572585 0.000156284 0.000751976 8 7 0.000278342 -0.000870021 -0.001409359 9 7 -0.000018763 0.000081197 0.000640407 10 7 -0.000058504 -0.000000842 0.000203836 11 6 0.000887598 0.001474102 0.001290161 12 6 -0.001123649 -0.000869267 0.000440645 13 6 -0.000735474 -0.000012070 -0.000161112 14 6 0.000279349 -0.001293973 0.000420317 15 6 -0.000466929 0.002447159 -0.001204280 16 6 0.000188442 -0.000603718 0.000059072 17 6 0.000916279 0.001370119 0.000434722 18 6 -0.000804554 -0.002165107 -0.000360281 19 6 0.000236390 0.003529443 -0.000144012 20 6 0.001062503 -0.002508262 0.000537952 21 6 0.000217395 -0.000906102 0.000426546 22 6 -0.000759079 -0.000285706 -0.000106350 23 6 -0.000092231 0.000326514 -0.000333225 24 6 0.000319493 0.000362637 -0.000134598 25 6 0.000117134 0.000333781 0.000010298 26 6 0.000045741 -0.000054217 -0.000247701 27 6 -0.000055479 0.000229666 0.000344166 28 6 -0.000054279 -0.000258820 -0.000004070 29 6 -0.000087849 0.000277094 0.000388265 30 6 -0.000037814 -0.000613466 -0.000297280 31 6 0.000084490 0.000091058 -0.000269004 32 1 0.000040077 0.000146593 0.000108219 33 1 0.000084450 -0.000029059 -0.000113707 34 1 -0.000005381 0.000105966 -0.000094674 35 1 0.000018516 0.000060695 -0.000122583 36 1 0.000044184 0.000090615 -0.000217314 37 1 0.000046933 -0.000021021 -0.000219223 38 1 -0.000002256 0.000075793 0.000033243 39 1 0.000028314 0.000040505 -0.000032521 40 1 -0.000016704 -0.000097533 -0.000021814 41 1 0.000017793 0.000041008 -0.000014726 42 1 -0.000189027 0.000524210 -0.000185018 43 1 0.000136508 0.000179412 0.000234247 ------------------------------------------------------------------- Cartesian Forces: Max 0.003529443 RMS 0.000691533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002156623 RMS 0.000484523 Search for a local minimum. Step number 2 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.78D-04 DEPred=-3.44D-04 R= 8.06D-01 TightC=F SS= 1.41D+00 RLast= 8.59D-02 DXNew= 5.0454D-01 2.5784D-01 Trust test= 8.06D-01 RLast= 8.59D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00543 0.00985 0.01063 0.01105 0.01216 Eigenvalues --- 0.01434 0.01581 0.01632 0.01633 0.01641 Eigenvalues --- 0.01719 0.01789 0.01803 0.01901 0.01936 Eigenvalues --- 0.02032 0.02115 0.02123 0.02123 0.02173 Eigenvalues --- 0.02178 0.02184 0.02208 0.02209 0.02229 Eigenvalues --- 0.02235 0.02240 0.02289 0.02397 0.02496 Eigenvalues --- 0.02516 0.02525 0.02546 0.02575 0.02595 Eigenvalues --- 0.02741 0.02842 0.04533 0.04562 0.05089 Eigenvalues --- 0.05634 0.09115 0.09209 0.11222 0.12633 Eigenvalues --- 0.14674 0.15743 0.15906 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16056 0.17662 0.19664 0.20476 0.21536 Eigenvalues --- 0.22026 0.22122 0.22743 0.22960 0.23306 Eigenvalues --- 0.23452 0.23828 0.23963 0.24207 0.24464 Eigenvalues --- 0.24587 0.24912 0.24971 0.24997 0.24999 Eigenvalues --- 0.25000 0.25000 0.30304 0.30381 0.30646 Eigenvalues --- 0.30866 0.32447 0.33270 0.34142 0.34704 Eigenvalues --- 0.34893 0.34997 0.35229 0.35314 0.35396 Eigenvalues --- 0.35458 0.35472 0.35581 0.35731 0.35810 Eigenvalues --- 0.35945 0.35975 0.35999 0.36423 0.37860 Eigenvalues --- 0.40356 0.42112 0.42737 0.45963 0.46123 Eigenvalues --- 0.47023 0.47085 0.48025 0.48518 0.48878 Eigenvalues --- 0.49907 0.50222 0.51707 0.51951 0.53609 Eigenvalues --- 0.55138 0.55248 0.56698 0.58662 0.60386 Eigenvalues --- 0.62222 0.64810 1.29463 RFO step: Lambda=-2.28854506D-04 EMin= 5.42991434D-03 Quartic linear search produced a step of -0.15670. Iteration 1 RMS(Cart)= 0.02309008 RMS(Int)= 0.00010331 Iteration 2 RMS(Cart)= 0.00025629 RMS(Int)= 0.00000504 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29648 -0.00012 0.00002 -0.00033 -0.00031 3.29617 R2 3.24155 -0.00010 0.00035 -0.00135 -0.00100 3.24055 R3 2.53814 0.00084 -0.00073 0.00353 0.00280 2.54094 R4 2.55842 -0.00068 0.00062 -0.00300 -0.00238 2.55604 R5 1.85430 0.00025 0.00084 -0.00222 -0.00138 1.85292 R6 2.61045 -0.00040 -0.00001 -0.00066 -0.00067 2.60978 R7 2.55847 -0.00029 -0.00054 0.00131 0.00076 2.55924 R8 2.49609 -0.00020 -0.00102 0.00295 0.00193 2.49802 R9 2.56282 -0.00138 -0.00016 -0.00169 -0.00185 2.56097 R10 2.49222 0.00030 0.00022 -0.00028 -0.00006 2.49216 R11 2.53236 -0.00007 0.00078 -0.00260 -0.00181 2.53055 R12 2.74653 0.00061 -0.00029 0.00227 0.00198 2.74851 R13 2.45458 0.00031 -0.00026 0.00123 0.00097 2.45555 R14 2.60484 -0.00059 -0.00055 0.00071 0.00016 2.60500 R15 2.18728 0.00020 -0.00177 0.00569 0.00392 2.19120 R16 2.04230 -0.00018 0.00001 -0.00046 -0.00045 2.04185 R17 2.04068 -0.00001 0.00009 -0.00031 -0.00022 2.04045 R18 2.86553 -0.00017 0.00004 -0.00059 -0.00055 2.86499 R19 2.05086 0.00038 0.00029 0.00001 0.00030 2.05115 R20 2.06460 0.00007 0.00043 -0.00120 -0.00077 2.06384 R21 2.94442 -0.00057 -0.00102 0.00264 0.00161 2.94603 R22 2.77979 -0.00011 0.00058 -0.00250 -0.00190 2.77789 R23 2.80446 -0.00047 0.00055 -0.00326 -0.00271 2.80175 R24 2.78704 -0.00187 0.00031 -0.00569 -0.00537 2.78167 R25 2.97689 0.00079 -0.00029 0.00275 0.00246 2.97934 R26 2.53861 -0.00000 0.00006 -0.00024 -0.00018 2.53843 R27 2.04379 -0.00011 0.00004 -0.00037 -0.00034 2.04345 R28 2.74373 -0.00049 0.00041 -0.00208 -0.00168 2.74206 R29 2.53708 0.00145 -0.00062 0.00428 0.00366 2.54074 R30 2.05634 -0.00001 0.00008 -0.00027 -0.00019 2.05615 R31 2.50883 0.00178 -0.00068 0.00463 0.00396 2.51278 R32 2.79182 -0.00008 -0.00003 -0.00009 -0.00012 2.79170 R33 2.04975 0.00001 0.00022 -0.00066 -0.00044 2.04932 R34 2.57918 0.00025 0.00007 0.00017 0.00024 2.57942 R35 2.04025 -0.00011 0.00009 -0.00054 -0.00044 2.03981 R36 2.78621 0.00011 -0.00004 0.00039 0.00035 2.78656 R37 2.64456 0.00003 -0.00027 0.00090 0.00063 2.64519 R38 2.64400 -0.00036 -0.00035 0.00043 0.00008 2.64407 R39 2.61347 0.00032 0.00019 -0.00003 0.00016 2.61362 R40 2.04803 -0.00008 0.00027 -0.00103 -0.00076 2.04726 R41 2.64322 -0.00021 -0.00027 0.00049 0.00021 2.64344 R42 2.04810 -0.00006 0.00015 -0.00062 -0.00046 2.04764 R43 2.64103 -0.00008 -0.00017 0.00041 0.00023 2.64127 R44 2.70925 -0.00003 0.00024 -0.00083 -0.00059 2.70867 R45 2.61506 0.00037 0.00022 -0.00004 0.00018 2.61524 R46 2.04849 -0.00010 0.00012 -0.00062 -0.00050 2.04799 R47 2.04554 0.00004 0.00017 -0.00044 -0.00027 2.04527 A1 1.55521 -0.00047 -0.00080 0.00094 0.00013 1.55533 A2 1.87141 -0.00024 0.00009 -0.00155 -0.00146 1.86995 A3 1.80089 -0.00164 -0.00095 -0.00263 -0.00358 1.79731 A4 1.79884 -0.00091 -0.00088 -0.00067 -0.00155 1.79728 A5 1.90662 0.00025 -0.00030 0.00143 0.00113 1.90775 A6 2.09364 0.00064 -0.00019 0.00288 0.00269 2.09633 A7 2.28281 -0.00088 0.00048 -0.00435 -0.00387 2.27894 A8 1.95587 -0.00024 0.00006 -0.00102 -0.00097 1.95490 A9 1.99400 0.00145 0.00133 0.00129 0.00262 1.99662 A10 2.16144 -0.00075 -0.00090 -0.00003 -0.00093 2.16051 A11 2.12774 -0.00070 -0.00043 -0.00126 -0.00168 2.12605 A12 1.92438 0.00086 0.00079 0.00060 0.00138 1.92576 A13 2.21392 -0.00055 -0.00082 0.00039 -0.00044 2.21348 A14 2.14487 -0.00030 0.00002 -0.00094 -0.00093 2.14394 A15 1.93052 0.00112 0.00083 0.00180 0.00262 1.93314 A16 1.89103 -0.00070 -0.00079 -0.00409 -0.00488 1.88614 A17 1.89917 0.00006 -0.00009 0.00531 0.00520 1.90437 A18 1.96319 -0.00051 -0.00082 -0.00265 -0.00347 1.95972 A19 1.87388 -0.00014 0.00033 0.00177 0.00207 1.87595 A20 1.90510 0.00019 0.00058 -0.00180 -0.00121 1.90388 A21 1.96872 0.00103 -0.00027 0.00609 0.00581 1.97453 A22 2.00462 0.00067 0.00177 -0.00067 0.00110 2.00572 A23 2.00416 -0.00037 -0.00070 0.00043 -0.00028 2.00388 A24 2.13741 -0.00177 -0.00103 -0.00860 -0.00963 2.12778 A25 2.10468 -0.00045 0.00037 -0.00120 -0.00084 2.10384 A26 2.03828 0.00052 0.00033 0.00262 0.00295 2.04123 A27 2.15616 -0.00106 -0.00138 -0.00613 -0.00749 2.14867 A28 1.93721 0.00050 0.00026 0.00147 0.00172 1.93893 A29 2.08144 -0.00005 0.00063 -0.00085 -0.00023 2.08122 A30 2.10244 -0.00019 -0.00028 0.00302 0.00274 2.10518 A31 2.10542 -0.00046 -0.00021 -0.00185 -0.00207 2.10336 A32 2.07855 0.00028 0.00029 0.00063 0.00091 2.07947 A33 2.09914 0.00018 -0.00007 0.00123 0.00116 2.10029 A34 2.11198 -0.00046 0.00007 -0.00178 -0.00171 2.11026 A35 2.07410 -0.00001 0.00000 -0.00005 -0.00005 2.07405 A36 2.08151 0.00048 -0.00019 0.00234 0.00215 2.08366 A37 2.01303 0.00063 -0.00025 0.00421 0.00396 2.01699 A38 2.07008 -0.00025 -0.00010 -0.00111 -0.00120 2.06888 A39 2.18176 -0.00037 -0.00018 -0.00141 -0.00159 2.18017 A40 2.16057 -0.00216 0.00103 -0.00958 -0.00856 2.15201 A41 2.06406 -0.00192 -0.00065 -0.00472 -0.00536 2.05870 A42 2.12335 0.00074 0.00105 -0.00116 -0.00011 2.12324 A43 2.08522 0.00117 -0.00075 0.00608 0.00534 2.09056 A44 2.18763 0.00072 0.00002 0.00003 0.00005 2.18768 A45 2.02774 -0.00075 0.00070 -0.00207 -0.00137 2.02637 A46 2.15298 0.00100 0.00102 -0.00215 -0.00113 2.15185 A47 1.93754 -0.00099 -0.00051 -0.00135 -0.00186 1.93568 A48 1.93624 0.00012 -0.00059 0.00288 0.00229 1.93853 A49 1.98708 0.00045 0.00058 -0.00027 0.00030 1.98737 A50 2.19667 -0.00026 0.00001 -0.00099 -0.00098 2.19569 A51 2.09928 -0.00019 -0.00060 0.00117 0.00057 2.09985 A52 1.93244 0.00040 0.00064 -0.00063 -0.00001 1.93244 A53 2.10278 -0.00040 -0.00001 -0.00171 -0.00172 2.10106 A54 2.24796 -0.00000 -0.00063 0.00233 0.00170 2.24966 A55 1.99415 -0.00014 -0.00049 0.00092 0.00043 1.99458 A56 2.07775 -0.00007 -0.00030 0.00077 0.00047 2.07822 A57 2.21128 0.00021 0.00078 -0.00169 -0.00090 2.21038 A58 2.11979 0.00015 0.00062 -0.00142 -0.00080 2.11899 A59 2.08880 -0.00004 -0.00026 0.00070 0.00043 2.08923 A60 2.07460 -0.00011 -0.00036 0.00072 0.00036 2.07496 A61 2.10858 0.00006 0.00023 -0.00049 -0.00026 2.10832 A62 2.10131 -0.00001 -0.00041 0.00130 0.00089 2.10220 A63 2.07329 -0.00006 0.00018 -0.00081 -0.00063 2.07266 A64 2.09036 -0.00001 0.00038 -0.00122 -0.00084 2.08953 A65 2.09880 0.00001 0.00040 -0.00119 -0.00079 2.09801 A66 2.09402 -0.00001 -0.00078 0.00241 0.00163 2.09565 A67 2.09397 -0.00003 -0.00085 0.00257 0.00172 2.09569 A68 2.09374 0.00008 0.00033 -0.00079 -0.00046 2.09328 A69 2.09547 -0.00004 0.00052 -0.00178 -0.00126 2.09421 A70 2.09039 -0.00002 0.00066 -0.00213 -0.00148 2.08891 A71 2.09344 0.00001 -0.00082 0.00263 0.00181 2.09525 A72 2.09935 0.00001 0.00017 -0.00050 -0.00033 2.09902 A73 2.10847 0.00010 -0.00006 0.00055 0.00049 2.10896 A74 2.07617 -0.00003 -0.00063 0.00191 0.00128 2.07745 A75 2.09855 -0.00007 0.00069 -0.00246 -0.00177 2.09678 A76 3.14348 -0.00017 -0.00043 -0.00732 -0.00776 3.13572 A77 3.14116 0.00004 0.00014 0.00170 0.00184 3.14300 D1 0.00541 0.00025 0.00122 0.00798 0.00920 0.01461 D2 3.12760 0.00013 0.00074 0.00261 0.00336 3.13096 D3 -0.00569 -0.00023 -0.00102 -0.00752 -0.00853 -0.01423 D4 3.13833 -0.00008 -0.00062 -0.00246 -0.00309 3.13524 D5 -0.80112 0.00023 0.00036 0.00026 0.00063 -0.80049 D6 1.76045 -0.00052 0.00068 -0.00750 -0.00683 1.75361 D7 2.97941 0.00012 0.00101 -0.00641 -0.00541 2.97400 D8 -0.00872 0.00003 -0.00002 0.00130 0.00129 -0.00743 D9 3.13569 -0.00008 -0.00038 -0.00205 -0.00243 3.13326 D10 0.00561 0.00012 0.00068 0.00244 0.00312 0.00873 D11 -3.12990 -0.00009 0.00159 -0.00771 -0.00613 -3.13604 D12 -0.00406 0.00023 0.00102 0.00564 0.00666 0.00260 D13 3.12347 0.00014 0.00072 0.00249 0.00320 3.12667 D14 0.00803 -0.00016 -0.00062 -0.00432 -0.00494 0.00309 D15 -3.13632 -0.00005 -0.00027 -0.00104 -0.00131 -3.13763 D16 -0.00110 -0.00023 -0.00112 -0.00527 -0.00640 -0.00750 D17 3.13470 -0.00003 -0.00199 0.00441 0.00242 3.13712 D18 -3.12660 -0.00014 -0.00076 -0.00176 -0.00253 -3.12913 D19 0.00921 0.00006 -0.00163 0.00793 0.00629 0.01550 D20 -0.88412 -0.00024 -0.00294 0.00656 0.00362 -0.88050 D21 -3.04347 0.00014 -0.00192 0.01147 0.00954 -3.03393 D22 1.17032 0.00028 -0.00211 0.01296 0.01086 1.18118 D23 2.23993 -0.00034 -0.00333 0.00271 -0.00063 2.23930 D24 0.08058 0.00004 -0.00231 0.00762 0.00530 0.08588 D25 -1.98881 0.00017 -0.00250 0.00911 0.00662 -1.98220 D26 -0.00354 -0.00021 -0.00106 -0.00609 -0.00715 -0.01068 D27 -3.12692 -0.00009 -0.00062 -0.00103 -0.00164 -3.12856 D28 -0.00102 0.00003 0.00025 0.00009 0.00034 -0.00068 D29 3.14146 0.00006 0.00040 0.00210 0.00249 -3.13924 D30 1.13769 0.00046 0.00092 0.01652 0.01744 1.15513 D31 -1.37360 0.00025 -0.00050 0.02140 0.02090 -1.35270 D32 -2.68380 0.00066 -0.00023 0.02453 0.02430 -2.65949 D33 -3.02829 0.00001 -0.00007 0.01071 0.01064 -3.01765 D34 0.74360 -0.00020 -0.00150 0.01559 0.01410 0.75770 D35 -0.56659 0.00021 -0.00122 0.01872 0.01750 -0.54909 D36 -0.93219 -0.00016 0.00036 0.00805 0.00841 -0.92378 D37 2.83970 -0.00037 -0.00106 0.01293 0.01187 2.85158 D38 1.52951 0.00004 -0.00078 0.01606 0.01527 1.54478 D39 -0.04064 -0.00017 -0.00229 0.00418 0.00189 -0.03874 D40 -2.56608 -0.00030 -0.00098 0.00720 0.00622 -2.55987 D41 2.45895 0.00014 -0.00152 0.00133 -0.00019 2.45876 D42 -0.06650 0.00001 -0.00022 0.00435 0.00414 -0.06236 D43 0.10543 -0.00025 -0.00132 -0.00160 -0.00293 0.10250 D44 2.66768 -0.00009 -0.00123 0.00094 -0.00030 2.66738 D45 -2.34346 -0.00096 -0.00032 -0.01177 -0.01209 -2.35555 D46 0.21879 -0.00079 -0.00023 -0.00923 -0.00946 0.20933 D47 -2.89056 0.00033 0.00116 0.00593 0.00709 -2.88347 D48 0.26394 0.00027 0.00123 0.00529 0.00653 0.27046 D49 -0.29107 -0.00010 -0.00057 0.00057 0.00001 -0.29105 D50 2.86343 -0.00016 -0.00049 -0.00006 -0.00055 2.86288 D51 2.27220 0.00025 0.00031 0.00746 0.00777 2.27997 D52 -0.85649 0.00019 0.00038 0.00682 0.00721 -0.84928 D53 0.09093 0.00029 0.00110 -0.00370 -0.00258 0.08836 D54 3.07956 0.00029 -0.00122 -0.00234 -0.00353 3.07602 D55 -2.46522 0.00012 0.00228 -0.00138 0.00091 -2.46431 D56 0.52341 0.00013 -0.00004 -0.00001 -0.00005 0.52336 D57 1.26265 -0.00029 0.00105 -0.00688 -0.00585 1.25680 D58 -2.03192 -0.00028 -0.00127 -0.00552 -0.00680 -2.03872 D59 -0.19677 0.00025 0.00075 0.00194 0.00269 -0.19408 D60 -2.55874 0.00014 0.00119 0.00143 0.00262 -2.55612 D61 2.31121 0.00086 0.00193 0.00879 0.01072 2.32194 D62 -0.05076 0.00075 0.00237 0.00829 0.01066 -0.04010 D63 3.13210 0.00010 0.00113 0.00004 0.00117 3.13327 D64 -0.20058 0.00022 0.00045 0.00311 0.00356 -0.19702 D65 -0.02255 0.00015 0.00106 0.00068 0.00174 -0.02081 D66 2.92796 0.00028 0.00037 0.00375 0.00413 2.93208 D67 -2.82347 -0.00008 -0.00059 -0.00225 -0.00283 -2.82630 D68 0.51220 -0.00007 0.00208 -0.01094 -0.00886 0.50334 D69 0.50504 -0.00016 0.00008 -0.00505 -0.00498 0.50006 D70 -2.44248 -0.00014 0.00275 -0.01374 -0.01100 -2.45349 D71 -0.27655 0.00007 -0.00067 0.00502 0.00434 -0.27220 D72 2.65684 0.00008 -0.00352 0.01444 0.01092 2.66775 D73 2.73405 -0.00017 -0.00193 -0.00097 -0.00289 2.73116 D74 -0.24921 0.00006 0.00065 -0.00209 -0.00144 -0.25065 D75 -0.13633 -0.00003 -0.00014 0.01129 0.01115 -0.12518 D76 2.98472 -0.00015 -0.00063 0.00558 0.00496 2.98967 D77 1.19674 0.00039 -0.00016 0.01128 0.01112 1.20787 D78 -1.96540 0.00026 -0.00065 0.00558 0.00493 -1.96047 D79 -2.72398 0.00008 -0.00058 0.01019 0.00961 -2.71436 D80 0.39707 -0.00005 -0.00106 0.00449 0.00342 0.40049 D81 0.00508 0.00017 0.00068 0.00592 0.00659 0.01167 D82 -3.13748 0.00013 0.00051 0.00373 0.00424 -3.13323 D83 -3.13919 0.00001 0.00024 0.00032 0.00055 -3.13864 D84 0.00143 -0.00003 0.00007 -0.00187 -0.00180 -0.00036 D85 -3.09879 -0.00005 0.00043 -0.00529 -0.00486 -3.10365 D86 0.04290 -0.00005 0.00044 -0.00534 -0.00490 0.03800 D87 0.04381 -0.00001 0.00060 -0.00301 -0.00241 0.04140 D88 -3.09769 -0.00002 0.00061 -0.00306 -0.00245 -3.10014 D89 -3.13917 -0.00000 -0.00007 0.00008 0.00001 -3.13917 D90 0.00502 -0.00000 0.00005 -0.00031 -0.00026 0.00476 D91 0.00233 -0.00000 -0.00009 0.00013 0.00004 0.00237 D92 -3.13667 -0.00000 0.00004 -0.00026 -0.00023 -3.13689 D93 3.14007 -0.00000 0.00000 -0.00007 -0.00007 3.14000 D94 -0.00171 0.00000 0.00014 -0.00037 -0.00023 -0.00194 D95 -0.00144 -0.00000 0.00001 -0.00011 -0.00010 -0.00154 D96 3.13997 0.00000 0.00015 -0.00042 -0.00026 3.13971 D97 -0.00154 0.00001 0.00007 0.00001 0.00008 -0.00146 D98 -3.14157 0.00000 0.00008 -0.00017 -0.00010 3.14152 D99 3.13750 0.00001 -0.00005 0.00039 0.00035 3.13784 D100 -0.00254 0.00000 -0.00004 0.00021 0.00017 -0.00236 D101 -0.00017 -0.00000 0.00002 -0.00016 -0.00014 -0.00031 D102 -3.14079 -0.00001 0.00003 -0.00036 -0.00033 -3.14112 D103 3.13987 0.00000 0.00001 0.00002 0.00003 3.13990 D104 -0.00075 -0.00000 0.00002 -0.00018 -0.00016 -0.00091 D105 0.00105 -0.00000 -0.00009 0.00017 0.00008 0.00113 D106 -3.14116 0.00000 -0.00009 0.00034 0.00025 -3.14091 D107 -3.14152 0.00000 -0.00010 0.00037 0.00027 -3.14124 D108 -0.00054 0.00001 -0.00010 0.00054 0.00044 -0.00010 D109 -0.00023 0.00001 0.00007 -0.00004 0.00004 -0.00019 D110 3.14155 0.00000 -0.00007 0.00027 0.00020 -3.14144 D111 -3.14120 0.00000 0.00008 -0.00020 -0.00013 -3.14133 D112 0.00058 -0.00000 -0.00007 0.00010 0.00003 0.00061 Item Value Threshold Converged? Maximum Force 0.002157 0.000002 NO RMS Force 0.000485 0.000001 NO Maximum Displacement 0.120042 0.000006 NO RMS Displacement 0.023096 0.000004 NO Predicted change in Energy=-1.252983D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.670305 5.302686 7.295330 2 9 0 -1.141866 7.892282 3.762383 3 9 0 3.814764 9.684630 3.860187 4 8 0 3.129663 5.676495 4.882628 5 1 0 3.390084 5.414830 3.974259 6 7 0 5.361401 7.397959 0.987298 7 7 0 4.533989 5.989894 2.530539 8 7 0 5.013254 7.109853 3.124324 9 7 0 2.006440 7.555711 8.468384 10 7 0 -0.400518 9.346720 15.467237 11 6 0 4.763539 6.211729 1.250962 12 6 0 5.495602 7.935980 2.187269 13 6 0 4.927187 7.264196 4.567997 14 6 0 3.517598 6.990721 5.054609 15 6 0 2.374125 8.038879 4.898944 16 6 0 1.032243 7.521090 4.539190 17 6 0 0.074825 8.354601 4.099864 18 6 0 0.273045 9.787801 4.210081 19 6 0 1.551861 10.201225 4.172756 20 6 0 2.588029 9.385950 4.345397 21 6 0 3.013671 7.627393 6.280005 22 6 0 2.260174 6.943241 7.350800 23 6 0 1.034904 5.505922 8.875072 24 6 0 1.310693 6.755742 9.349445 25 6 0 0.937892 7.298417 10.668885 26 6 0 0.270996 6.514921 11.617967 27 6 0 -0.075223 7.037743 12.850717 28 6 0 0.245263 8.364711 13.156030 29 6 0 0.912905 9.157561 12.218371 30 6 0 1.253360 8.623749 10.987769 31 6 0 -0.110840 8.911086 14.432432 32 1 0 4.489369 5.494850 0.490439 33 1 0 5.928337 8.897283 2.420766 34 1 0 0.829575 6.464269 4.645829 35 1 0 -0.574596 10.409766 4.490351 36 1 0 3.617779 8.433243 6.682116 37 1 0 0.507240 4.698331 9.359339 38 1 0 0.018300 5.484373 11.399344 39 1 0 -0.591416 6.422650 13.578256 40 1 0 1.161561 10.185383 12.455575 41 1 0 1.770557 9.231097 10.256307 42 1 0 5.262705 8.265194 4.820135 43 1 0 5.586222 6.535839 5.045414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.205385 0.000000 3 F 5.966603 5.271647 0.000000 4 O 2.844396 4.940711 4.192839 0.000000 5 H 3.741621 5.169259 4.292384 0.980521 0.000000 6 N 7.603001 7.087873 3.984275 4.808086 4.091556 7 N 5.601444 6.111616 3.992032 2.757295 1.929649 8 N 5.642557 6.237373 2.933828 2.948570 2.496032 9 N 2.562257 5.671998 5.388674 4.201277 5.166720 10 N 9.350005 11.818147 12.353396 11.745922 12.724660 11 C 6.850463 6.633649 4.446265 4.018087 3.152423 12 C 6.903581 6.821942 2.946464 4.238856 3.739350 13 C 4.679011 6.154422 2.756262 2.418859 2.476966 14 C 3.358986 4.918666 2.961772 1.381037 1.914902 15 C 3.704697 3.698034 2.421354 2.480315 2.961899 16 C 3.595101 2.338367 3.589481 2.814188 3.211681 17 C 4.697951 1.344608 3.976628 4.137271 4.432716 18 C 5.620263 2.407363 3.560456 5.051279 5.375353 19 C 5.810351 3.571525 2.342072 4.844230 5.131086 20 C 5.120290 4.059934 1.352597 3.787089 4.068271 21 C 2.870502 4.865910 3.275590 2.402524 3.217699 22 C 1.744260 5.035007 4.702802 2.907324 3.874760 23 C 1.714825 6.047531 7.094948 4.511842 5.438119 24 C 2.541669 6.206612 6.706766 4.942255 5.917308 25 C 3.987510 7.237253 7.767159 6.396503 7.374222 26 C 4.702421 8.099598 9.098818 7.364762 8.328576 27 C 6.076151 9.190526 10.147297 8.695673 9.666111 28 C 6.764211 9.507256 10.044711 9.164903 10.143797 29 C 6.298416 8.793563 8.863285 8.416945 9.386684 30 C 4.983714 7.647114 7.647789 7.034172 8.003254 31 C 8.193366 10.768050 11.304030 10.590665 11.569514 32 H 7.368215 6.940037 5.418907 4.601426 3.654016 33 H 7.403604 7.266206 2.675639 4.926137 4.580780 34 H 3.012633 2.589648 4.460865 2.442758 2.847549 35 H 6.244178 2.681316 4.493263 6.023228 6.398002 36 H 3.737523 5.609965 3.093227 3.328074 4.061422 37 H 2.445015 6.651826 8.126719 5.279664 6.150061 38 H 4.427761 8.091179 9.428372 7.223924 8.155100 39 H 6.770883 9.940532 11.157769 9.487736 10.445324 40 H 7.122337 9.280931 9.009491 9.030672 9.982846 41 H 4.920350 7.241939 6.730143 6.584740 7.526678 42 H 5.273366 6.502034 2.243397 3.354868 3.513800 43 H 4.681580 6.982355 3.802330 2.607614 2.688318 6 7 8 9 10 6 N 0.000000 7 N 2.246965 0.000000 8 N 2.184283 1.355206 0.000000 9 N 8.200445 6.640654 6.148065 0.000000 10 N 15.705605 14.246957 13.662357 7.614795 0.000000 11 C 1.354289 1.318795 2.092479 7.842133 15.446622 12 C 1.321896 2.197677 1.339111 7.195225 14.598355 13 C 3.609410 2.435094 1.454448 4.881471 12.309134 14 C 4.484247 2.899247 2.444827 3.775801 11.372124 15 C 4.963424 3.804300 3.313211 3.620710 11.004449 16 C 5.601134 4.317576 4.244928 4.048312 11.171748 17 C 6.208955 5.285713 5.185476 4.842864 11.420482 18 C 6.479895 5.949840 5.551563 5.110776 11.285912 19 C 5.702459 5.415281 4.757839 5.065354 11.493792 20 C 4.787539 4.314355 3.543071 4.548301 11.516435 21 C 5.794586 4.364775 3.771538 2.410115 9.950779 22 C 7.093556 5.414243 5.046812 1.299420 8.873136 23 C 9.193224 7.261606 7.174327 2.304541 7.763299 24 C 9.313763 7.581137 7.251654 1.378507 6.860670 25 C 10.644739 8.993154 8.576976 2.459715 5.386193 26 C 11.819607 10.051373 9.746021 3.743645 4.825650 27 C 13.054783 11.351163 10.977273 4.879186 3.504764 28 C 13.235842 11.701879 11.177814 5.072499 2.592885 29 C 12.207470 10.816675 10.183696 4.221865 3.509415 30 C 10.880624 9.445870 8.846607 2.838157 4.829455 31 C 14.594746 13.105833 12.544883 6.472232 1.159531 32 H 2.151542 2.099778 3.133695 8.605794 16.218889 33 H 2.150400 3.226324 2.127740 7.331765 14.507474 34 H 5.898650 4.292105 4.498325 4.145863 11.266079 35 H 7.521863 7.033760 6.631706 5.534630 11.029615 36 H 6.045079 4.903569 4.044329 2.560709 9.703582 37 H 10.046987 8.032145 8.061949 3.347539 7.729033 38 H 11.858383 9.965074 9.801414 4.102886 5.625023 39 H 13.961357 12.186431 11.881468 5.843242 3.486385 40 H 12.527162 11.290781 10.553041 4.850432 3.494789 41 H 10.107873 8.822100 8.116646 2.461550 5.646302 42 H 3.930964 3.309118 2.067078 4.941291 12.107956 43 H 4.154769 2.780260 2.085275 5.056847 12.343278 11 12 13 14 15 11 C 0.000000 12 C 2.094189 0.000000 13 C 3.483846 2.538160 0.000000 14 C 4.077612 3.609384 1.516086 0.000000 15 C 4.728165 4.136109 2.688454 1.558973 0.000000 16 C 5.142901 5.062139 3.903513 2.593056 1.482625 17 C 5.890007 5.763514 4.995352 3.824185 2.454585 18 C 6.458266 5.898823 5.306385 4.366235 2.819184 19 C 5.896425 4.962519 4.491679 3.866409 2.424708 20 C 4.938020 3.900502 3.165920 2.665371 1.471995 21 C 5.509756 4.796425 2.593150 1.469996 1.576600 22 C 6.634001 6.173782 3.867811 2.618371 2.687937 23 C 8.516333 8.398198 6.065664 4.792112 4.900915 24 C 8.820630 8.378735 6.016627 4.834384 4.752292 25 C 10.223195 9.649716 7.289477 6.186247 5.991933 26 C 11.302639 10.874465 8.481957 7.337880 7.203531 27 C 12.595643 12.064413 9.678783 8.584281 8.380469 28 C 12.914363 12.168138 9.843061 8.844719 8.533327 29 C 11.991220 11.095782 8.844632 7.924589 7.547226 30 C 10.627540 9.793797 7.520563 6.557129 6.218679 31 C 14.310738 13.502853 11.198260 10.237037 9.890560 32 H 1.080500 3.138607 4.466402 4.900369 5.511920 33 H 3.152364 1.079761 2.877478 4.047687 4.417087 34 H 5.202400 5.475606 4.175687 2.769426 2.220157 35 H 7.524150 6.947742 6.338001 5.362305 3.805655 36 H 5.978739 4.896646 2.747857 2.177082 2.209502 37 H 9.281823 9.316905 7.005466 5.731319 5.877043 38 H 11.226576 10.994251 8.598386 7.400665 7.370930 39 H 13.441808 13.003713 10.599431 9.479413 9.313274 40 H 12.422058 11.370218 9.215594 8.398278 7.948614 41 H 9.958452 8.981240 6.796314 5.926981 5.521505 42 H 4.147876 2.663570 1.085424 2.173628 2.898504 43 H 3.896116 3.183960 1.092135 2.118067 3.549387 16 17 18 19 20 16 C 0.000000 17 C 1.343278 0.000000 18 C 2.413021 1.451034 0.000000 19 C 2.754523 2.365791 1.344501 0.000000 20 C 2.436335 2.727666 2.353496 1.329708 0.000000 21 C 2.639659 3.730772 4.057460 3.633455 2.648849 22 C 3.121999 4.163685 4.680205 4.606097 3.886742 23 C 4.781295 5.642635 6.377857 6.665200 6.163178 24 C 4.878714 5.625106 6.056662 6.223152 5.795695 25 C 6.134464 6.709131 6.953790 7.141634 6.860557 26 C 7.190338 7.742401 8.098674 8.405986 8.154859 27 C 8.398904 8.850652 9.074398 9.378807 9.216694 28 C 8.693731 9.057775 9.058474 9.261705 9.173807 29 C 7.852522 8.201053 8.058495 8.138146 8.052448 30 C 6.545909 6.993184 6.946445 7.001567 6.817874 31 C 10.055594 10.349207 10.267057 10.473298 10.452639 32 H 5.696468 6.379210 7.074076 6.658707 5.797970 33 H 5.509389 6.113713 5.998083 4.891143 3.885957 34 H 1.081349 2.107387 3.397862 3.835405 3.423249 35 H 3.305869 2.190418 1.088066 2.160133 3.327373 36 H 3.479821 4.384830 4.374132 3.700090 2.725489 37 H 5.610476 6.420076 7.243784 7.633722 7.172382 38 H 7.227587 7.843712 8.382714 8.764935 8.460732 39 H 9.249193 9.696196 9.991709 10.360246 10.204691 40 H 8.353702 8.622683 8.302753 8.292025 8.273385 41 H 6.012875 6.445583 6.253744 6.164298 5.969179 42 H 4.304583 5.238405 5.252353 4.235290 2.938599 43 H 4.686759 5.880260 6.285132 5.520204 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.892369 2.427051 0.000000 24 C 3.616818 2.220642 1.364969 0.000000 25 C 4.866143 3.589466 2.537758 1.474584 0.000000 26 C 6.103581 4.727473 3.020779 2.507021 1.399776 27 C 7.284450 5.975960 4.402796 3.776135 2.419658 28 C 7.448989 6.307229 5.207956 4.267788 2.793315 29 C 6.482193 5.514671 4.952474 3.762673 2.420320 30 C 5.123911 4.131020 3.772540 2.485326 1.399183 31 C 8.824540 7.722929 6.617562 5.701142 4.226681 32 H 6.343855 7.357425 9.068380 9.496095 10.930077 33 H 5.000163 6.448174 8.780950 8.597409 9.772020 34 H 2.965412 3.097240 4.341323 4.737133 6.081507 35 H 4.880587 5.313651 6.772293 6.365297 7.081130 36 H 1.084451 2.123755 4.477668 3.905292 4.935985 37 H 4.933954 3.485201 1.079420 2.208749 2.942926 38 H 6.306538 4.852320 2.721378 2.736557 2.161013 39 H 8.228762 6.869046 5.060163 4.648851 3.401499 40 H 6.936230 6.146313 5.893505 4.629549 3.402479 41 H 4.464099 3.730413 4.040535 2.676052 2.144482 42 H 2.756114 4.143311 6.475369 6.197701 7.338020 43 H 3.055114 4.067355 6.036680 6.070683 7.335660 26 27 28 29 30 26 C 0.000000 27 C 1.383070 0.000000 28 C 2.405831 1.398847 0.000000 29 C 2.784973 2.422785 1.397699 0.000000 30 C 2.410258 2.784084 2.405143 1.383924 0.000000 31 C 3.715995 2.452041 1.433366 2.451708 3.716087 32 H 11.943914 13.266216 13.662567 12.796520 11.421721 33 H 11.057561 12.177213 12.158407 11.009785 9.763390 34 H 6.994661 8.274522 8.739372 8.037671 6.712909 35 H 8.166257 9.028601 8.941387 7.968875 6.981957 36 H 6.264466 7.323751 7.300009 6.204120 4.915834 37 H 2.908128 4.242856 5.284490 5.312566 4.314787 38 H 1.083366 2.127954 3.381391 3.868260 3.398595 39 H 2.143596 1.083563 2.156365 3.404704 3.867643 40 H 3.868718 3.404909 2.155245 1.083749 2.145130 41 H 3.388275 3.866350 3.389032 2.142584 1.082312 42 H 8.613428 9.720616 9.729943 8.628498 7.364993 43 H 8.452840 9.655393 9.881938 8.953470 7.644910 31 32 33 34 35 31 C 0.000000 32 H 15.073545 0.000000 33 H 13.444403 4.168134 0.000000 34 H 10.131579 5.621488 6.071889 0.000000 35 H 10.065092 8.111685 6.989917 4.190801 0.000000 36 H 8.613846 6.908740 4.869612 3.974595 5.127035 37 H 6.623110 9.754444 9.755168 5.043770 7.582738 38 H 4.578063 11.789605 11.277915 6.872287 8.505599 39 H 2.674488 14.070044 13.157530 9.044844 9.924082 40 H 2.674097 13.275537 11.183862 8.657311 8.155329 41 H 4.591522 10.803873 8.876614 6.325998 6.335240 42 H 11.031248 5.197992 2.568964 4.788148 6.227523 43 H 11.234519 4.799432 3.547146 4.773938 7.298705 36 37 38 39 40 36 H 0.000000 37 H 5.549103 0.000000 38 H 6.626035 2.240211 0.000000 39 H 8.325657 4.688238 2.449444 0.000000 40 H 6.514280 6.334236 4.951985 4.300174 0.000000 41 H 4.101664 4.790249 4.291256 4.949913 2.473523 42 H 2.490180 7.479394 8.861307 10.694410 8.877301 43 H 3.186487 6.912484 8.513505 10.534962 9.370554 41 42 43 41 H 0.000000 42 H 6.532996 0.000000 43 H 6.998366 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3198980 0.0636043 0.0615148 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.1124584409 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.86D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.021787 -0.019062 0.012771 Rot= 1.000000 0.000385 -0.000024 -0.000693 Ang= 0.09 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36206028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 543. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2399 2003. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 543. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2146 433. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11930183 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000232631 -0.000133230 -0.000538533 2 9 0.000162603 0.000095251 0.000225378 3 9 -0.000128760 0.000899656 0.000162995 4 8 0.000940342 0.000043167 -0.000075099 5 1 -0.000297943 0.000126381 -0.000442668 6 7 0.000083458 0.000260847 0.000192572 7 7 -0.000138158 -0.000583784 0.001110792 8 7 -0.000291533 -0.000752479 0.000205222 9 7 -0.000420368 -0.000236643 0.000078767 10 7 0.001265853 -0.001597015 -0.004409281 11 6 0.000093563 0.000992192 0.000513743 12 6 0.000578547 -0.000751212 -0.000879360 13 6 -0.000413617 0.000328354 -0.000572843 14 6 -0.000080526 -0.000840738 -0.000008977 15 6 -0.000437734 0.001142199 -0.000704541 16 6 0.000210690 -0.000553937 0.000126421 17 6 -0.000081885 0.000739739 -0.000040287 18 6 -0.000004925 -0.001498265 -0.000264942 19 6 0.000348967 0.001688091 -0.000044627 20 6 -0.000783925 -0.000992823 0.000461814 21 6 0.000366884 -0.000401728 0.000407951 22 6 -0.000140430 -0.000307220 0.000511933 23 6 0.000652829 0.000194908 -0.000160807 24 6 -0.000025040 0.000574057 -0.000067039 25 6 0.000048695 0.000187363 -0.000002951 26 6 0.000195994 0.000474946 -0.000165439 27 6 0.000182086 0.000386094 -0.000134610 28 6 -0.000015549 0.000320995 0.000177687 29 6 -0.000211653 -0.000535162 0.000067283 30 6 -0.000014485 -0.000506451 -0.000215622 31 6 -0.001398767 0.001401866 0.004692739 32 1 0.000020736 0.000018964 -0.000088792 33 1 -0.000069179 0.000080511 -0.000244669 34 1 -0.000127938 -0.000017819 0.000089170 35 1 -0.000046415 0.000107303 -0.000079476 36 1 0.000017350 0.000153122 0.000084746 37 1 0.000003314 -0.000063491 0.000026427 38 1 -0.000015316 -0.000165501 -0.000111629 39 1 -0.000045530 0.000096093 0.000177398 40 1 -0.000055340 0.000024027 0.000138188 41 1 0.000057090 -0.000047503 -0.000228815 42 1 -0.000017004 -0.000022363 0.000154502 43 1 0.000265648 -0.000328761 -0.000124721 ------------------------------------------------------------------- Cartesian Forces: Max 0.004692739 RMS 0.000749394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004851111 RMS 0.000490300 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= -4.58D-05 DEPred=-1.25D-04 R= 3.66D-01 Trust test= 3.66D-01 RLast= 7.59D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00670 0.00832 0.01052 0.01103 0.01190 Eigenvalues --- 0.01434 0.01584 0.01621 0.01632 0.01653 Eigenvalues --- 0.01674 0.01748 0.01803 0.01878 0.01944 Eigenvalues --- 0.02041 0.02116 0.02119 0.02123 0.02172 Eigenvalues --- 0.02178 0.02208 0.02209 0.02227 0.02232 Eigenvalues --- 0.02235 0.02240 0.02319 0.02396 0.02457 Eigenvalues --- 0.02516 0.02524 0.02568 0.02594 0.02619 Eigenvalues --- 0.02731 0.02952 0.04516 0.04712 0.05445 Eigenvalues --- 0.06080 0.09153 0.09231 0.11497 0.12723 Eigenvalues --- 0.13639 0.15766 0.15867 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16117 0.17650 0.18395 0.20560 0.20715 Eigenvalues --- 0.22016 0.22168 0.22958 0.23089 0.23267 Eigenvalues --- 0.23473 0.23829 0.23982 0.24340 0.24563 Eigenvalues --- 0.24636 0.24969 0.24992 0.24997 0.25000 Eigenvalues --- 0.25000 0.27379 0.30339 0.30490 0.30694 Eigenvalues --- 0.31315 0.33171 0.33307 0.34442 0.34886 Eigenvalues --- 0.34997 0.35199 0.35225 0.35358 0.35387 Eigenvalues --- 0.35457 0.35474 0.35638 0.35767 0.35843 Eigenvalues --- 0.35911 0.35978 0.36042 0.37261 0.40317 Eigenvalues --- 0.40827 0.42126 0.42745 0.45927 0.46216 Eigenvalues --- 0.46575 0.47066 0.48070 0.48584 0.48797 Eigenvalues --- 0.49699 0.50174 0.51541 0.51734 0.53617 Eigenvalues --- 0.55008 0.55255 0.56783 0.58608 0.60446 Eigenvalues --- 0.62485 0.64837 1.45141 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.92500875D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.65871 0.34129 Iteration 1 RMS(Cart)= 0.02174297 RMS(Int)= 0.00011171 Iteration 2 RMS(Cart)= 0.00024843 RMS(Int)= 0.00000373 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29617 -0.00012 0.00011 -0.00049 -0.00039 3.29579 R2 3.24055 0.00015 0.00034 -0.00086 -0.00052 3.24003 R3 2.54094 -0.00023 -0.00096 0.00285 0.00189 2.54284 R4 2.55604 0.00002 0.00081 -0.00259 -0.00178 2.55426 R5 1.85292 0.00030 0.00047 -0.00147 -0.00100 1.85192 R6 2.60978 -0.00028 0.00023 -0.00095 -0.00072 2.60906 R7 2.55924 -0.00020 -0.00026 0.00080 0.00054 2.55978 R8 2.49802 -0.00085 -0.00066 0.00165 0.00099 2.49901 R9 2.56097 -0.00054 0.00063 -0.00218 -0.00155 2.55942 R10 2.49216 0.00018 0.00002 -0.00003 -0.00001 2.49216 R11 2.53055 0.00049 0.00062 -0.00167 -0.00105 2.52950 R12 2.74851 -0.00071 -0.00068 0.00101 0.00033 2.74884 R13 2.45555 -0.00019 -0.00033 0.00090 0.00057 2.45611 R14 2.60500 -0.00076 -0.00006 -0.00041 -0.00047 2.60454 R15 2.19120 -0.00485 -0.00134 0.00272 0.00139 2.19258 R16 2.04185 0.00004 0.00015 -0.00037 -0.00021 2.04164 R17 2.04045 -0.00001 0.00008 -0.00028 -0.00020 2.04025 R18 2.86499 -0.00012 0.00019 -0.00076 -0.00057 2.86442 R19 2.05115 0.00001 -0.00010 0.00013 0.00003 2.05118 R20 2.06384 0.00032 0.00026 -0.00045 -0.00019 2.06364 R21 2.94603 0.00160 -0.00055 0.00550 0.00495 2.95098 R22 2.77789 0.00038 0.00065 -0.00215 -0.00151 2.77638 R23 2.80175 -0.00008 0.00092 -0.00297 -0.00204 2.79971 R24 2.78167 0.00054 0.00183 -0.00440 -0.00256 2.77911 R25 2.97934 -0.00009 -0.00084 0.00294 0.00210 2.98145 R26 2.53843 0.00003 0.00006 -0.00017 -0.00011 2.53831 R27 2.04345 0.00005 0.00012 -0.00026 -0.00015 2.04331 R28 2.74206 -0.00067 0.00057 -0.00284 -0.00227 2.73978 R29 2.54074 0.00029 -0.00125 0.00410 0.00285 2.54359 R30 2.05615 0.00008 0.00007 -0.00010 -0.00004 2.05611 R31 2.51278 0.00040 -0.00135 0.00451 0.00316 2.51595 R32 2.79170 -0.00007 0.00004 -0.00021 -0.00017 2.79153 R33 2.04932 0.00016 0.00015 -0.00030 -0.00015 2.04917 R34 2.57942 0.00016 -0.00008 0.00036 0.00028 2.57969 R35 2.03981 0.00006 0.00015 -0.00039 -0.00023 2.03957 R36 2.78656 0.00000 -0.00012 0.00036 0.00024 2.78680 R37 2.64519 -0.00026 -0.00022 0.00044 0.00023 2.64542 R38 2.64407 -0.00056 -0.00003 -0.00040 -0.00043 2.64365 R39 2.61362 0.00032 -0.00005 0.00041 0.00036 2.61398 R40 2.04726 0.00018 0.00026 -0.00059 -0.00033 2.04693 R41 2.64344 -0.00037 -0.00007 -0.00008 -0.00015 2.64328 R42 2.04764 0.00009 0.00016 -0.00039 -0.00023 2.04740 R43 2.64127 -0.00019 -0.00008 0.00009 0.00001 2.64128 R44 2.70867 0.00021 0.00020 -0.00041 -0.00021 2.70846 R45 2.61524 0.00041 -0.00006 0.00052 0.00046 2.61570 R46 2.04799 0.00004 0.00017 -0.00048 -0.00031 2.04768 R47 2.04527 0.00016 0.00009 -0.00011 -0.00002 2.04526 A1 1.55533 -0.00055 -0.00004 -0.00048 -0.00052 1.55481 A2 1.86995 -0.00013 0.00050 -0.00190 -0.00141 1.86855 A3 1.79731 -0.00030 0.00122 -0.00370 -0.00248 1.79483 A4 1.79728 -0.00070 0.00053 -0.00246 -0.00193 1.79535 A5 1.90775 0.00030 -0.00038 0.00199 0.00161 1.90936 A6 2.09633 -0.00138 -0.00092 -0.00044 -0.00135 2.09498 A7 2.27894 0.00108 0.00132 -0.00156 -0.00024 2.27870 A8 1.95490 0.00006 0.00033 -0.00096 -0.00063 1.95428 A9 1.99662 0.00065 -0.00089 0.00324 0.00235 1.99898 A10 2.16051 -0.00041 0.00032 -0.00142 -0.00110 2.15941 A11 2.12605 -0.00024 0.00057 -0.00183 -0.00125 2.12480 A12 1.92576 0.00005 -0.00047 0.00092 0.00045 1.92622 A13 2.21348 -0.00027 0.00015 -0.00084 -0.00069 2.21279 A14 2.14394 0.00022 0.00032 -0.00009 0.00023 2.14417 A15 1.93314 -0.00072 -0.00089 0.00010 -0.00079 1.93235 A16 1.88614 0.00083 0.00167 0.00200 0.00367 1.88981 A17 1.90437 -0.00050 -0.00178 -0.00111 -0.00288 1.90149 A18 1.95972 0.00030 0.00118 0.00076 0.00194 1.96166 A19 1.87595 0.00014 -0.00071 -0.00072 -0.00142 1.87453 A20 1.90388 -0.00008 0.00041 -0.00115 -0.00073 1.90315 A21 1.97453 -0.00125 -0.00198 0.00163 -0.00035 1.97418 A22 2.00572 0.00024 -0.00038 0.00033 -0.00005 2.00567 A23 2.00388 0.00050 0.00009 0.00005 0.00015 2.00403 A24 2.12778 0.00097 0.00329 -0.00486 -0.00158 2.12621 A25 2.10384 0.00061 0.00029 0.00183 0.00212 2.10596 A26 2.04123 -0.00075 -0.00101 -0.00063 -0.00164 2.03959 A27 2.14867 0.00102 0.00256 0.00075 0.00330 2.15197 A28 1.93893 -0.00006 -0.00059 0.00187 0.00128 1.94021 A29 2.08122 -0.00013 0.00008 -0.00047 -0.00040 2.08082 A30 2.10518 0.00003 -0.00093 -0.00136 -0.00228 2.10290 A31 2.10336 -0.00013 0.00070 -0.00159 -0.00090 2.10246 A32 2.07947 0.00015 -0.00031 0.00089 0.00058 2.08005 A33 2.10029 -0.00002 -0.00040 0.00071 0.00032 2.10061 A34 2.11026 -0.00012 0.00058 -0.00230 -0.00171 2.10856 A35 2.07405 -0.00015 0.00002 -0.00075 -0.00073 2.07332 A36 2.08366 0.00025 -0.00073 0.00296 0.00221 2.08587 A37 2.01699 0.00057 -0.00135 0.00565 0.00429 2.02129 A38 2.06888 -0.00025 0.00041 -0.00211 -0.00170 2.06718 A39 2.18017 -0.00033 0.00054 -0.00278 -0.00224 2.17794 A40 2.15201 -0.00082 0.00292 -0.00993 -0.00702 2.14499 A41 2.05870 0.00088 0.00183 -0.00259 -0.00078 2.05792 A42 2.12324 -0.00121 0.00004 -0.00316 -0.00315 2.12010 A43 2.09056 0.00038 -0.00182 0.00715 0.00531 2.09587 A44 2.18768 -0.00081 -0.00002 0.00054 0.00052 2.18820 A45 2.02637 0.00066 0.00047 -0.00111 -0.00064 2.02573 A46 2.15185 -0.00057 0.00039 -0.00260 -0.00222 2.14963 A47 1.93568 0.00024 0.00064 -0.00205 -0.00141 1.93426 A48 1.93853 0.00008 -0.00078 0.00204 0.00125 1.93978 A49 1.98737 0.00040 -0.00010 0.00083 0.00073 1.98810 A50 2.19569 0.00004 0.00033 -0.00081 -0.00048 2.19521 A51 2.09985 -0.00044 -0.00019 -0.00006 -0.00026 2.09959 A52 1.93244 0.00036 0.00000 0.00057 0.00058 1.93302 A53 2.10106 -0.00019 0.00059 -0.00214 -0.00155 2.09950 A54 2.24966 -0.00016 -0.00058 0.00157 0.00099 2.25065 A55 1.99458 -0.00027 -0.00015 0.00003 -0.00012 1.99446 A56 2.07822 -0.00018 -0.00016 0.00026 0.00010 2.07832 A57 2.21038 0.00045 0.00031 -0.00029 0.00002 2.21040 A58 2.11899 0.00035 0.00027 -0.00031 -0.00004 2.11895 A59 2.08923 -0.00015 -0.00015 0.00024 0.00009 2.08933 A60 2.07496 -0.00020 -0.00012 0.00007 -0.00005 2.07491 A61 2.10832 0.00015 0.00009 -0.00004 0.00005 2.10837 A62 2.10220 -0.00016 -0.00030 0.00062 0.00032 2.10252 A63 2.07266 0.00001 0.00021 -0.00058 -0.00037 2.07229 A64 2.08953 0.00017 0.00029 -0.00061 -0.00033 2.08920 A65 2.09801 0.00011 0.00027 -0.00052 -0.00025 2.09776 A66 2.09565 -0.00028 -0.00056 0.00113 0.00057 2.09622 A67 2.09569 -0.00044 -0.00059 0.00113 0.00055 2.09624 A68 2.09328 0.00008 0.00016 -0.00044 -0.00029 2.09300 A69 2.09421 0.00036 0.00043 -0.00069 -0.00026 2.09395 A70 2.08891 0.00030 0.00050 -0.00104 -0.00054 2.08837 A71 2.09525 -0.00030 -0.00062 0.00131 0.00069 2.09595 A72 2.09902 -0.00000 0.00011 -0.00027 -0.00015 2.09887 A73 2.10896 0.00001 -0.00017 0.00049 0.00033 2.10928 A74 2.07745 -0.00019 -0.00044 0.00093 0.00050 2.07795 A75 2.09678 0.00018 0.00060 -0.00143 -0.00082 2.09596 A76 3.13572 0.00053 0.00265 0.01074 0.01339 3.14911 A77 3.14300 -0.00009 -0.00063 -0.00127 -0.00190 3.14110 D1 0.01461 -0.00022 -0.00314 0.00107 -0.00207 0.01254 D2 3.13096 -0.00016 -0.00115 -0.00136 -0.00251 3.12846 D3 -0.01423 0.00023 0.00291 -0.00029 0.00263 -0.01160 D4 3.13524 0.00007 0.00105 -0.00005 0.00101 3.13624 D5 -0.80049 -0.00035 -0.00022 -0.00784 -0.00806 -0.80855 D6 1.75361 -0.00007 0.00233 -0.01388 -0.01154 1.74207 D7 2.97400 -0.00038 0.00185 -0.01334 -0.01149 2.96252 D8 -0.00743 -0.00007 -0.00044 -0.00036 -0.00080 -0.00823 D9 3.13326 0.00005 0.00083 -0.00067 0.00015 3.13341 D10 0.00873 -0.00006 -0.00107 0.00087 -0.00019 0.00854 D11 -3.13604 0.00011 0.00209 -0.00453 -0.00243 -3.13847 D12 0.00260 -0.00019 -0.00227 0.00084 -0.00143 0.00117 D13 3.12667 -0.00009 -0.00109 0.00053 -0.00056 3.12611 D14 0.00309 0.00016 0.00169 -0.00029 0.00140 0.00449 D15 -3.13763 0.00004 0.00045 0.00003 0.00047 -3.13716 D16 -0.00750 0.00016 0.00218 -0.00114 0.00104 -0.00646 D17 3.13712 -0.00000 -0.00083 0.00401 0.00318 3.14031 D18 -3.12913 0.00008 0.00086 -0.00081 0.00006 -3.12906 D19 0.01550 -0.00008 -0.00215 0.00435 0.00220 0.01770 D20 -0.88050 0.00044 -0.00123 0.01662 0.01539 -0.86512 D21 -3.03393 -0.00003 -0.00326 0.01427 0.01101 -3.02292 D22 1.18118 -0.00013 -0.00371 0.01512 0.01141 1.19259 D23 2.23930 0.00055 0.00021 0.01627 0.01649 2.25579 D24 0.08588 0.00008 -0.00181 0.01392 0.01211 0.09799 D25 -1.98220 -0.00002 -0.00226 0.01477 0.01251 -1.96968 D26 -0.01068 0.00014 0.00244 -0.00154 0.00090 -0.00978 D27 -3.12856 0.00007 0.00056 0.00076 0.00132 -3.12725 D28 -0.00068 0.00004 -0.00012 0.00132 0.00121 0.00052 D29 -3.13924 -0.00001 -0.00085 0.00109 0.00024 -3.13900 D30 1.15513 -0.00090 -0.00595 -0.02337 -0.02932 1.12581 D31 -1.35270 -0.00085 -0.00713 -0.01905 -0.02618 -1.37888 D32 -2.65949 -0.00097 -0.00829 -0.01824 -0.02653 -2.68603 D33 -3.01765 -0.00014 -0.00363 -0.02021 -0.02384 -3.04149 D34 0.75770 -0.00009 -0.00481 -0.01589 -0.02070 0.73700 D35 -0.54909 -0.00021 -0.00597 -0.01508 -0.02105 -0.57014 D36 -0.92378 0.00004 -0.00287 -0.02165 -0.02451 -0.94829 D37 2.85158 0.00009 -0.00405 -0.01732 -0.02138 2.83020 D38 1.54478 -0.00004 -0.00521 -0.01652 -0.02173 1.52305 D39 -0.03874 0.00013 -0.00065 0.00102 0.00037 -0.03837 D40 -2.55987 -0.00021 -0.00212 -0.00320 -0.00532 -2.56519 D41 2.45876 -0.00041 0.00006 -0.00299 -0.00293 2.45583 D42 -0.06236 -0.00074 -0.00141 -0.00721 -0.00862 -0.07098 D43 0.10250 -0.00008 0.00100 -0.00286 -0.00186 0.10064 D44 2.66738 -0.00015 0.00010 0.00070 0.00081 2.66818 D45 -2.35555 0.00062 0.00413 -0.00865 -0.00452 -2.36007 D46 0.20933 0.00055 0.00323 -0.00509 -0.00186 0.20747 D47 -2.88347 -0.00038 -0.00242 0.00384 0.00143 -2.88205 D48 0.27046 -0.00034 -0.00223 0.00353 0.00131 0.27177 D49 -0.29105 0.00033 -0.00000 0.00731 0.00731 -0.28375 D50 2.86288 0.00036 0.00019 0.00700 0.00719 2.87007 D51 2.27997 0.00008 -0.00265 0.00697 0.00432 2.28429 D52 -0.84928 0.00012 -0.00246 0.00666 0.00420 -0.84509 D53 0.08836 -0.00032 0.00088 -0.01123 -0.01035 0.07801 D54 3.07602 -0.00012 0.00121 -0.00154 -0.00033 3.07569 D55 -2.46431 -0.00039 -0.00031 -0.01447 -0.01479 -2.47910 D56 0.52336 -0.00018 0.00002 -0.00479 -0.00477 0.51859 D57 1.25680 -0.00008 0.00200 -0.01448 -0.01248 1.24432 D58 -2.03872 0.00012 0.00232 -0.00479 -0.00246 -2.04118 D59 -0.19408 -0.00038 -0.00092 -0.00382 -0.00473 -0.19881 D60 -2.55612 -0.00014 -0.00089 -0.00143 -0.00233 -2.55845 D61 2.32194 -0.00069 -0.00366 -0.00310 -0.00676 2.31518 D62 -0.04010 -0.00045 -0.00364 -0.00072 -0.00436 -0.04445 D63 3.13327 0.00006 -0.00040 0.00121 0.00080 3.13407 D64 -0.19702 -0.00006 -0.00121 0.00058 -0.00065 -0.19767 D65 -0.02081 0.00003 -0.00060 0.00152 0.00092 -0.01989 D66 2.93208 -0.00009 -0.00141 0.00089 -0.00052 2.93156 D67 -2.82630 -0.00019 0.00097 -0.00952 -0.00856 -2.83486 D68 0.50334 -0.00008 0.00302 -0.01331 -0.01029 0.49304 D69 0.50006 -0.00008 0.00170 -0.00872 -0.00703 0.49303 D70 -2.45349 0.00003 0.00375 -0.01251 -0.00876 -2.46225 D71 -0.27220 0.00028 -0.00148 0.01085 0.00936 -0.26284 D72 2.66775 0.00018 -0.00373 0.01508 0.01135 2.67910 D73 2.73116 0.00029 0.00098 0.00652 0.00750 2.73867 D74 -0.25065 -0.00011 0.00049 -0.00363 -0.00313 -0.25379 D75 -0.12518 0.00004 -0.00380 0.01213 0.00833 -0.11685 D76 2.98967 0.00012 -0.00169 0.00957 0.00788 2.99755 D77 1.20787 0.00010 -0.00380 0.01351 0.00972 1.21758 D78 -1.96047 0.00018 -0.00168 0.01095 0.00927 -1.95120 D79 -2.71436 -0.00008 -0.00328 0.00957 0.00629 -2.70807 D80 0.40049 0.00000 -0.00117 0.00701 0.00584 0.40633 D81 0.01167 -0.00021 -0.00225 -0.00050 -0.00275 0.00893 D82 -3.13323 -0.00015 -0.00145 -0.00024 -0.00169 -3.13492 D83 -3.13864 -0.00003 -0.00019 -0.00078 -0.00096 -3.13960 D84 -0.00036 0.00003 0.00061 -0.00052 0.00009 -0.00027 D85 -3.10365 0.00000 0.00166 -0.00497 -0.00331 -3.10696 D86 0.03800 0.00000 0.00167 -0.00506 -0.00339 0.03461 D87 0.04140 -0.00006 0.00082 -0.00523 -0.00441 0.03699 D88 -3.10014 -0.00006 0.00084 -0.00532 -0.00449 -3.10463 D89 -3.13917 -0.00001 -0.00000 -0.00010 -0.00010 -3.13926 D90 0.00476 -0.00000 0.00009 -0.00038 -0.00030 0.00446 D91 0.00237 -0.00000 -0.00002 -0.00001 -0.00002 0.00235 D92 -3.13689 -0.00000 0.00008 -0.00029 -0.00022 -3.13711 D93 3.14000 0.00000 0.00002 0.00003 0.00006 3.14006 D94 -0.00194 0.00001 0.00008 0.00004 0.00012 -0.00182 D95 -0.00154 0.00000 0.00004 -0.00005 -0.00002 -0.00156 D96 3.13971 0.00001 0.00009 -0.00004 0.00005 3.13975 D97 -0.00146 0.00000 -0.00003 0.00006 0.00003 -0.00143 D98 3.14152 0.00000 0.00003 -0.00007 -0.00004 3.14148 D99 3.13784 -0.00000 -0.00012 0.00034 0.00023 3.13807 D100 -0.00236 0.00000 -0.00006 0.00021 0.00016 -0.00221 D101 -0.00031 0.00000 0.00005 -0.00005 -0.00000 -0.00031 D102 -3.14112 0.00000 0.00011 -0.00023 -0.00011 -3.14124 D103 3.13990 0.00000 -0.00001 0.00008 0.00007 3.13996 D104 -0.00091 0.00000 0.00006 -0.00010 -0.00004 -0.00096 D105 0.00113 -0.00001 -0.00003 -0.00001 -0.00004 0.00110 D106 -3.14091 -0.00001 -0.00008 0.00013 0.00005 -3.14087 D107 -3.14124 -0.00001 -0.00009 0.00017 0.00008 -3.14117 D108 -0.00010 -0.00001 -0.00015 0.00031 0.00016 0.00005 D109 -0.00019 0.00000 -0.00001 0.00006 0.00005 -0.00014 D110 -3.14144 -0.00001 -0.00007 0.00005 -0.00002 -3.14145 D111 -3.14133 0.00000 0.00004 -0.00008 -0.00004 -3.14137 D112 0.00061 -0.00001 -0.00001 -0.00009 -0.00010 0.00051 Item Value Threshold Converged? Maximum Force 0.004851 0.000002 NO RMS Force 0.000490 0.000001 NO Maximum Displacement 0.117325 0.000006 NO RMS Displacement 0.021679 0.000004 NO Predicted change in Energy=-9.714633D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.687726 5.305358 7.291693 2 9 0 -1.142855 7.903835 3.774953 3 9 0 3.809445 9.719779 3.891795 4 8 0 3.134663 5.693545 4.874917 5 1 0 3.383889 5.441003 3.961409 6 7 0 5.364491 7.341199 0.975622 7 7 0 4.529102 5.969744 2.550046 8 7 0 5.013385 7.099771 3.118264 9 7 0 2.009510 7.559915 8.467225 10 7 0 -0.414189 9.345365 15.459646 11 6 0 4.759886 6.164403 1.266278 12 6 0 5.500772 7.903112 2.164941 13 6 0 4.927364 7.285041 4.558475 14 6 0 3.521307 7.007104 5.051786 15 6 0 2.374192 8.056237 4.903401 16 6 0 1.033838 7.536409 4.545346 17 6 0 0.074253 8.369551 4.110252 18 6 0 0.266957 9.802052 4.223454 19 6 0 1.544224 10.225694 4.194199 20 6 0 2.581360 9.408016 4.362518 21 6 0 3.020081 7.637473 6.280588 22 6 0 2.268222 6.948951 7.349611 23 6 0 1.051955 5.503305 8.871661 24 6 0 1.317865 6.755149 9.346760 25 6 0 0.939603 7.294656 10.666086 26 6 0 0.272947 6.507322 11.612333 27 6 0 -0.078397 7.027075 12.845142 28 6 0 0.236726 8.354679 13.152893 29 6 0 0.903975 9.151587 12.218391 30 6 0 1.249461 8.620394 10.987783 31 6 0 -0.124725 8.897866 14.429031 32 1 0 4.481988 5.432764 0.521485 33 1 0 5.940520 8.865729 2.378590 34 1 0 0.833481 6.478967 4.649375 35 1 0 -0.585690 10.419474 4.498458 36 1 0 3.624297 8.442640 6.683691 37 1 0 0.530026 4.691120 9.354182 38 1 0 0.024187 5.476409 11.391792 39 1 0 -0.594278 6.408910 13.570109 40 1 0 1.148558 10.179809 12.457335 41 1 0 1.766368 9.231127 10.258953 42 1 0 5.256014 8.292757 4.792305 43 1 0 5.592494 6.570700 5.048226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208813 0.000000 3 F 5.962223 5.276038 0.000000 4 O 2.843435 4.938873 4.199097 0.000000 5 H 3.739807 5.156715 4.300449 0.979993 0.000000 6 N 7.586567 7.106220 4.071840 4.784495 4.055669 7 N 5.567589 6.116551 4.047340 2.725027 1.892888 8 N 5.630047 6.243160 2.985341 2.931364 2.473391 9 N 2.562899 5.663312 5.370227 4.201665 5.165374 10 N 9.351746 11.795805 12.320489 11.745920 12.723164 11 C 6.817752 6.645406 4.520772 3.985640 3.111335 12 C 6.897190 6.835929 3.023722 4.221922 3.710858 13 C 4.678127 6.151777 2.760825 2.418009 2.477757 14 C 3.357848 4.918215 2.964322 1.380657 1.913238 15 C 3.707089 3.696788 2.418816 2.482224 2.957411 16 C 3.598275 2.338055 3.591410 2.813935 3.202256 17 C 4.702567 1.345610 3.977751 4.136645 4.421791 18 C 5.626094 2.406648 3.558930 5.052521 5.366812 19 C 5.815906 3.575918 2.340646 4.851107 5.131454 20 C 5.119614 4.059257 1.351654 3.790249 4.067202 21 C 2.869888 4.866127 3.265797 2.401644 3.214876 22 C 1.744055 5.032438 4.691412 2.907039 3.872794 23 C 1.714552 6.046170 7.083888 4.510857 5.436210 24 C 2.542045 6.198359 6.689816 4.942180 5.915863 25 C 3.987922 7.224642 7.746498 6.396835 7.373144 26 C 4.702579 8.085745 9.079284 7.365082 8.327763 27 C 6.076536 9.174427 10.125630 8.696353 9.665597 28 C 6.764424 9.489588 10.019768 9.165401 10.142856 29 C 6.299214 8.777132 8.837239 8.417876 9.385955 30 C 4.984237 7.632926 7.623333 7.034740 8.002139 31 C 8.193453 10.748677 11.277702 10.591146 11.568551 32 H 7.325289 6.951985 5.494525 4.564609 3.610951 33 H 7.409526 7.283493 2.749668 4.916017 4.557458 34 H 3.014787 2.588583 4.464656 2.441966 2.838177 35 H 6.254979 2.676253 4.491639 6.026371 6.389925 36 H 3.736644 5.610419 3.075719 3.327000 4.059364 37 H 2.443649 6.651907 8.116629 5.277576 6.147264 38 H 4.428028 8.079024 9.411924 7.224394 8.154719 39 H 6.770811 9.923751 11.136624 9.488052 10.444605 40 H 7.122839 9.263606 8.981114 9.031293 9.981670 41 H 4.921634 7.229630 6.704748 6.585937 7.525987 42 H 5.282440 6.490901 2.222583 3.356017 3.511088 43 H 4.677761 6.983080 3.799117 2.615410 2.708381 6 7 8 9 10 6 N 0.000000 7 N 2.248905 0.000000 8 N 2.184600 1.354387 0.000000 9 N 8.211447 6.624953 6.151942 0.000000 10 N 15.722493 14.229853 13.667881 7.612890 0.000000 11 C 1.354576 1.318792 2.090222 7.833624 15.438305 12 C 1.322421 2.197807 1.338554 7.212870 14.622450 13 C 3.609858 2.433599 1.454625 4.885464 12.313109 14 C 4.485985 2.889718 2.444052 3.775759 11.370099 15 C 4.988047 3.812528 3.326692 3.616652 10.994145 16 C 5.615656 4.318857 4.250177 4.041488 11.157556 17 C 6.234584 5.295186 5.195326 4.835694 11.401733 18 C 6.526029 5.970993 5.572463 5.106199 11.266079 19 C 5.768361 5.452141 4.792087 5.057827 11.468245 20 C 4.846506 4.347467 3.576438 4.537743 11.494498 21 C 5.807470 4.356077 3.776596 2.410114 9.948176 22 C 7.097075 5.395021 5.046084 1.299720 8.871911 23 C 9.182770 7.229864 7.165418 2.304371 7.766115 24 C 9.316361 7.558057 7.250503 1.378261 6.861239 25 C 10.653023 8.972737 8.579237 2.459685 5.386685 26 C 11.821962 10.026410 9.745356 3.743702 4.829955 27 C 13.061746 11.328548 10.979239 4.879490 3.510393 28 C 13.251681 11.684724 11.184143 5.072465 2.593503 29 C 12.230027 10.804747 10.193601 4.222187 3.504403 30 C 10.900146 9.432783 8.854871 2.838221 4.826062 31 C 14.613312 13.089778 12.552560 6.472108 1.160264 32 H 2.151087 2.098959 3.131223 8.589104 16.199681 33 H 2.150423 3.226178 2.127276 7.364066 14.550821 34 H 5.896606 4.280667 4.494585 4.138535 11.253216 35 H 7.569069 7.053899 6.653946 5.537441 11.015025 36 H 6.068237 4.901113 4.055260 2.562759 9.702663 37 H 10.029718 7.995234 8.049148 3.347469 7.735000 38 H 11.852969 9.935497 9.796870 4.103120 5.631024 39 H 13.964140 12.160744 11.881256 5.843282 3.496506 40 H 12.556334 11.283045 10.566067 4.850366 3.486022 41 H 10.134030 8.814566 8.128668 2.462185 5.640486 42 H 3.935009 3.309458 2.069902 4.958013 12.126473 43 H 4.151115 2.780801 2.083276 5.050335 12.335991 11 12 13 14 15 11 C 0.000000 12 C 2.092753 0.000000 13 C 3.481729 2.537679 0.000000 14 C 4.071154 3.613169 1.515783 0.000000 15 C 4.743335 4.159100 2.689313 1.561592 0.000000 16 C 5.149574 5.074869 3.901653 2.593096 1.481544 17 C 5.908132 5.783504 4.992970 3.824255 2.452951 18 C 6.493365 5.936015 5.307257 4.369057 2.819688 19 C 5.950402 5.016627 4.497306 3.873452 2.428653 20 C 4.985349 3.951842 3.170040 2.668889 1.470639 21 C 5.508190 4.812790 2.593763 1.469199 1.577714 22 C 6.620486 6.183899 3.869681 2.617939 2.687239 23 C 8.486911 8.398282 6.066049 4.790674 4.900292 24 C 8.802879 8.390057 6.019712 4.833781 4.748905 25 C 10.209232 9.666641 7.294192 6.186134 5.987202 26 C 11.282334 10.887222 8.486775 7.337738 7.198898 27 C 12.578683 12.081443 9.684680 8.584560 8.375298 28 C 12.905344 12.192178 9.849377 8.844907 8.527131 29 C 11.989165 11.124796 8.851325 7.925242 7.541247 30 C 10.623682 9.819912 7.526362 6.557442 6.213131 31 C 14.303471 13.529362 11.205028 10.237248 9.883853 32 H 1.080389 3.137114 4.463920 4.891327 5.525088 33 H 3.150920 1.079655 2.876970 4.056236 4.443945 34 H 5.192394 5.475784 4.173475 2.768623 2.219482 35 H 7.558293 6.987303 6.342084 5.368227 3.809169 36 H 5.985674 4.922535 2.748556 2.175887 2.209412 37 H 9.245348 9.311842 7.004556 5.729062 5.876598 38 H 11.199384 11.000756 8.602703 7.400577 7.367309 39 H 13.420548 13.017686 10.604983 9.479330 9.307918 40 H 12.425978 11.404319 9.222312 8.398699 7.941892 41 H 9.961634 9.012349 6.802543 5.927958 5.516499 42 H 4.148361 2.667353 1.085439 2.174728 2.893645 43 H 3.893770 3.177588 1.092033 2.116667 3.547571 16 17 18 19 20 16 C 0.000000 17 C 1.343218 0.000000 18 C 2.413474 1.449831 0.000000 19 C 2.759719 2.369205 1.346008 0.000000 20 C 2.435397 2.725369 2.351821 1.331382 0.000000 21 C 2.639402 3.731515 4.061638 3.637315 2.646940 22 C 3.119730 4.162337 4.681678 4.606282 3.881724 23 C 4.780256 5.642897 6.379756 6.664978 6.157777 24 C 4.872845 5.619064 6.052792 6.216494 5.785913 25 C 6.126238 6.699491 6.946006 7.130348 6.848111 26 C 7.181942 7.732308 8.090168 8.394709 8.142641 27 C 8.389464 8.838769 9.063845 9.364981 9.203157 28 C 8.683020 9.044113 9.046032 9.244915 9.158467 29 C 7.842275 8.187913 8.046609 8.121039 8.037046 30 C 6.536552 6.981723 6.936698 6.986891 6.803560 31 C 10.044056 10.334210 10.253037 10.454678 10.436370 32 H 5.701449 6.397820 7.110678 6.715017 5.845387 33 H 5.526069 6.136607 6.039001 4.947056 3.938782 34 H 1.081272 2.107459 3.397830 3.840612 3.422966 35 H 3.307133 2.188244 1.088046 2.160245 3.327421 36 H 3.479116 4.385287 4.378641 3.701831 2.721674 37 H 5.610205 6.421633 7.246738 7.634495 7.167551 38 H 7.220583 7.835406 8.375870 8.756229 8.450287 39 H 9.239501 9.684004 9.980737 10.346435 10.191126 40 H 8.342679 8.608423 8.289555 8.272730 8.256794 41 H 6.004497 6.435223 6.245114 6.149776 5.955119 42 H 4.296489 5.227021 5.243306 4.227453 2.929556 43 H 4.686878 5.879341 6.283568 5.520582 4.193744 21 22 23 24 25 21 C 0.000000 22 C 1.477215 0.000000 23 C 3.891253 2.426074 0.000000 24 C 3.616275 2.220212 1.365116 0.000000 25 C 4.866056 3.589394 2.538016 1.474711 0.000000 26 C 6.103400 4.727257 3.020958 2.507208 1.399896 27 C 7.284677 5.976085 4.403194 3.776528 2.419960 28 C 7.449163 6.307229 5.208059 4.267788 2.793187 29 C 6.482896 5.515233 4.953025 3.763042 2.420560 30 C 5.124345 4.131330 3.772695 2.485312 1.398957 31 C 8.824710 7.722865 6.617550 5.701033 4.226443 32 H 6.337601 7.336408 9.027489 9.468150 10.905415 33 H 5.026248 6.470769 8.795677 8.624319 9.806122 34 H 2.963817 3.093646 4.339050 4.730363 6.072679 35 H 4.890512 5.321505 6.780524 6.368425 7.080300 36 H 1.084372 2.124499 4.477036 3.906301 4.938109 37 H 4.932377 3.483881 1.079296 2.209289 2.944018 38 H 6.306344 4.852143 2.721780 2.736957 2.161170 39 H 8.228613 6.868781 5.060199 4.648962 3.401571 40 H 6.936734 6.146620 5.893732 4.629540 3.402402 41 H 4.465302 3.731549 4.041241 2.676513 2.144579 42 H 2.764739 4.156023 6.488166 6.214203 7.357236 43 H 3.045329 4.060817 6.031127 6.064971 7.330339 26 27 28 29 30 26 C 0.000000 27 C 1.383258 0.000000 28 C 2.405695 1.398766 0.000000 29 C 2.785254 2.423102 1.397705 0.000000 30 C 2.410128 2.784180 2.404983 1.384169 0.000000 31 C 3.715727 2.451675 1.433257 2.451434 3.715853 32 H 11.911239 13.236747 13.642299 12.784734 11.408488 33 H 11.088078 12.212973 12.201641 11.057584 9.807366 34 H 6.985541 8.264535 8.728358 8.027320 6.703295 35 H 8.163909 9.024016 8.935267 7.963919 6.979671 36 H 6.266459 7.326475 7.303010 6.207709 4.919008 37 H 2.909282 4.244251 5.285631 5.314065 4.315719 38 H 1.083190 2.127749 3.380989 3.868362 3.398405 39 H 2.143514 1.083438 2.156538 3.405024 3.867615 40 H 3.868835 3.405223 2.155537 1.083585 2.145120 41 H 3.388372 3.866443 3.388636 2.142299 1.082303 42 H 8.633164 9.741975 9.751745 8.650120 7.385375 43 H 8.449207 9.651901 9.876866 8.947315 7.638162 31 32 33 34 35 31 C 0.000000 32 H 15.054852 0.000000 33 H 13.490787 4.166701 0.000000 34 H 10.119827 5.607640 6.077413 0.000000 35 H 10.057040 8.146468 7.035579 4.190992 0.000000 36 H 8.616999 6.911423 4.906912 3.972796 5.138784 37 H 6.624160 9.704874 9.765228 5.042191 7.591898 38 H 4.577484 11.748935 11.301694 6.864420 8.504345 39 H 2.674534 14.035239 13.190513 9.034540 9.918647 40 H 2.674362 13.270671 11.237028 8.646372 8.149158 41 H 4.590952 10.799095 8.925087 6.317597 6.334639 42 H 11.053732 5.197940 2.573493 4.782161 6.223727 43 H 11.229505 4.797865 3.537687 4.776579 7.299675 36 37 38 39 40 36 H 0.000000 37 H 5.547967 0.000000 38 H 6.627633 2.241518 0.000000 39 H 8.327976 4.689232 2.448902 0.000000 40 H 6.517822 6.335443 4.951925 4.300631 0.000000 41 H 4.105619 4.791536 4.291436 4.949880 2.472765 42 H 2.502461 7.491160 8.880149 10.715626 8.898587 43 H 3.170600 6.906712 8.511424 10.532085 9.363180 41 42 43 41 H 0.000000 42 H 6.553046 0.000000 43 H 6.990622 1.773187 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3188973 0.0637037 0.0615116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3389843177 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.87D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.006118 0.010508 -0.005125 Rot= 1.000000 -0.000247 0.000126 0.000365 Ang= -0.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3172. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3431 1157. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3172. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2477 1730. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11935089 A.U. after 12 cycles NFock= 12 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 -0.000018854 -0.000017790 -0.000443975 2 9 0.000672062 0.000339802 0.000252252 3 9 0.000706085 0.000598298 -0.000473586 4 8 -0.000050045 0.001059499 0.001711107 5 1 0.000465218 -0.000735678 -0.001313884 6 7 -0.000365576 -0.000449479 0.001269472 7 7 0.000252354 0.000113937 -0.000710953 8 7 -0.000480566 0.000498179 0.001751491 9 7 -0.000319156 -0.000467943 -0.000278818 10 7 0.001552912 -0.002821880 -0.005796828 11 6 0.000158728 0.000460529 -0.000861433 12 6 0.000494529 -0.000354497 -0.001188999 13 6 0.000348136 -0.000437967 0.000122860 14 6 -0.000755326 -0.000717952 -0.000256316 15 6 -0.000695259 0.000760055 -0.000436916 16 6 0.000395682 -0.000527554 0.000177927 17 6 -0.000929694 0.000415541 -0.000309858 18 6 0.000489927 -0.001232573 -0.000029297 19 6 0.000187294 0.000913011 -0.000147891 20 6 -0.001181164 -0.000442955 0.000491726 21 6 0.000504939 -0.000211327 0.000168926 22 6 -0.000001359 -0.000098791 0.000591426 23 6 0.000420826 0.000213276 -0.000178428 24 6 -0.000023234 0.000384295 0.000126370 25 6 -0.000004601 -0.000061273 0.000008597 26 6 0.000182853 0.000634869 -0.000031209 27 6 0.000367829 0.000340235 -0.000580829 28 6 -0.000233678 -0.000124549 0.000486205 29 6 -0.000206642 -0.000814397 -0.000140830 30 6 -0.000014820 -0.000196597 -0.000013140 31 6 -0.001522510 0.003206532 0.005984818 32 1 -0.000007519 -0.000044503 -0.000183355 33 1 -0.000116990 0.000268015 -0.000104498 34 1 -0.000149616 -0.000051064 0.000109956 35 1 -0.000124313 0.000127809 -0.000044151 36 1 -0.000021151 0.000262210 0.000172722 37 1 -0.000089403 -0.000051757 0.000175977 38 1 -0.000026855 -0.000274890 -0.000187344 39 1 -0.000082099 0.000084125 0.000254807 40 1 -0.000056899 0.000109324 0.000208331 41 1 0.000066653 -0.000082782 -0.000275697 42 1 -0.000144625 -0.000141359 -0.000106873 43 1 0.000355926 -0.000429988 0.000030137 ------------------------------------------------------------------- Cartesian Forces: Max 0.005984818 RMS 0.000977050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006624920 RMS 0.000526676 Search for a local minimum. Step number 4 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.91D-05 DEPred=-9.71D-05 R= 5.05D-01 TightC=F SS= 1.41D+00 RLast= 9.53D-02 DXNew= 5.0454D-01 2.8599D-01 Trust test= 5.05D-01 RLast= 9.53D-02 DXMaxT set to 3.00D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00570 0.00945 0.01049 0.01101 0.01174 Eigenvalues --- 0.01439 0.01582 0.01584 0.01633 0.01644 Eigenvalues --- 0.01739 0.01803 0.01840 0.01877 0.02028 Eigenvalues --- 0.02049 0.02115 0.02116 0.02123 0.02172 Eigenvalues --- 0.02178 0.02208 0.02209 0.02231 0.02235 Eigenvalues --- 0.02240 0.02268 0.02328 0.02397 0.02469 Eigenvalues --- 0.02514 0.02529 0.02571 0.02595 0.02715 Eigenvalues --- 0.02784 0.02938 0.04571 0.05087 0.05470 Eigenvalues --- 0.06476 0.09153 0.09228 0.11359 0.12333 Eigenvalues --- 0.12797 0.15773 0.15944 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16086 Eigenvalues --- 0.16185 0.17349 0.18019 0.20464 0.20734 Eigenvalues --- 0.22013 0.22384 0.23041 0.23096 0.23330 Eigenvalues --- 0.23496 0.23820 0.24263 0.24436 0.24554 Eigenvalues --- 0.24638 0.24985 0.24996 0.25000 0.25000 Eigenvalues --- 0.25715 0.28998 0.30292 0.30429 0.30878 Eigenvalues --- 0.31970 0.33222 0.33315 0.34483 0.34884 Eigenvalues --- 0.35005 0.35216 0.35242 0.35366 0.35417 Eigenvalues --- 0.35455 0.35475 0.35626 0.35695 0.35803 Eigenvalues --- 0.35898 0.35987 0.36041 0.37437 0.40346 Eigenvalues --- 0.41184 0.42131 0.42752 0.46000 0.46156 Eigenvalues --- 0.47036 0.47957 0.48187 0.48512 0.48739 Eigenvalues --- 0.49877 0.51051 0.51620 0.52395 0.54366 Eigenvalues --- 0.55066 0.55232 0.57312 0.58535 0.60138 Eigenvalues --- 0.62228 0.65013 1.66699 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.03577594D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.86901 0.55046 -0.41947 Iteration 1 RMS(Cart)= 0.01307983 RMS(Int)= 0.00005420 Iteration 2 RMS(Cart)= 0.00010666 RMS(Int)= 0.00000384 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29579 -0.00011 -0.00008 -0.00014 -0.00022 3.29557 R2 3.24003 0.00028 -0.00035 0.00065 0.00030 3.24033 R3 2.54284 -0.00079 0.00093 -0.00117 -0.00025 2.54259 R4 2.55426 0.00094 -0.00077 0.00115 0.00038 2.55464 R5 1.85192 0.00153 -0.00045 0.00150 0.00105 1.85297 R6 2.60906 -0.00048 -0.00019 -0.00033 -0.00052 2.60854 R7 2.55978 -0.00089 0.00025 -0.00089 -0.00064 2.55914 R8 2.49901 -0.00070 0.00068 -0.00111 -0.00043 2.49858 R9 2.55942 0.00060 -0.00057 0.00070 0.00013 2.55955 R10 2.49216 0.00035 -0.00002 0.00027 0.00025 2.49240 R11 2.52950 0.00068 -0.00062 0.00102 0.00040 2.52990 R12 2.74884 -0.00004 0.00079 -0.00086 -0.00007 2.74877 R13 2.45611 -0.00048 0.00033 -0.00055 -0.00022 2.45590 R14 2.60454 -0.00055 0.00013 -0.00077 -0.00064 2.60389 R15 2.19258 -0.00662 0.00146 -0.00338 -0.00191 2.19067 R16 2.04164 0.00016 -0.00016 0.00029 0.00013 2.04177 R17 2.04025 0.00017 -0.00007 0.00021 0.00015 2.04040 R18 2.86442 0.00036 -0.00015 0.00047 0.00031 2.86473 R19 2.05118 -0.00020 0.00012 -0.00029 -0.00017 2.05102 R20 2.06364 0.00051 -0.00030 0.00089 0.00060 2.06424 R21 2.95098 0.00065 0.00003 0.00213 0.00215 2.95314 R22 2.77638 0.00011 -0.00060 0.00034 -0.00027 2.77612 R23 2.79971 -0.00005 -0.00087 0.00052 -0.00035 2.79936 R24 2.77911 0.00052 -0.00192 0.00211 0.00020 2.77930 R25 2.98145 0.00039 0.00076 0.00018 0.00094 2.98239 R26 2.53831 0.00021 -0.00006 0.00019 0.00012 2.53844 R27 2.04331 0.00009 -0.00012 0.00020 0.00007 2.04338 R28 2.73978 -0.00054 -0.00041 -0.00061 -0.00101 2.73877 R29 2.54359 -0.00000 0.00116 -0.00070 0.00046 2.54405 R30 2.05611 0.00016 -0.00008 0.00025 0.00018 2.05629 R31 2.51595 -0.00004 0.00125 -0.00072 0.00053 2.51647 R32 2.79153 -0.00005 -0.00003 -0.00006 -0.00009 2.79144 R33 2.04917 0.00025 -0.00016 0.00044 0.00027 2.04944 R34 2.57969 0.00002 0.00006 0.00004 0.00010 2.57979 R35 2.03957 0.00016 -0.00016 0.00029 0.00014 2.03971 R36 2.78680 -0.00008 0.00011 -0.00016 -0.00004 2.78676 R37 2.64542 -0.00038 0.00024 -0.00055 -0.00032 2.64510 R38 2.64365 -0.00041 0.00009 -0.00059 -0.00050 2.64315 R39 2.61398 0.00017 0.00002 0.00022 0.00024 2.61422 R40 2.04693 0.00031 -0.00028 0.00058 0.00031 2.04724 R41 2.64328 -0.00027 0.00011 -0.00042 -0.00031 2.64298 R42 2.04740 0.00016 -0.00016 0.00031 0.00015 2.04755 R43 2.64128 -0.00024 0.00010 -0.00032 -0.00022 2.64106 R44 2.70846 0.00031 -0.00022 0.00051 0.00029 2.70875 R45 2.61570 0.00024 0.00002 0.00031 0.00033 2.61603 R46 2.04768 0.00014 -0.00017 0.00027 0.00010 2.04778 R47 2.04526 0.00017 -0.00011 0.00032 0.00021 2.04547 A1 1.55481 -0.00036 0.00012 -0.00082 -0.00070 1.55411 A2 1.86855 0.00056 -0.00043 0.00143 0.00100 1.86954 A3 1.79483 0.00064 -0.00117 0.00117 -0.00000 1.79483 A4 1.79535 0.00039 -0.00040 0.00066 0.00026 1.79561 A5 1.90936 -0.00087 0.00026 -0.00101 -0.00075 1.90862 A6 2.09498 0.00129 0.00130 0.00002 0.00132 2.09630 A7 2.27870 -0.00042 -0.00159 0.00103 -0.00056 2.27813 A8 1.95428 0.00025 -0.00033 0.00046 0.00013 1.95440 A9 1.99898 -0.00037 0.00079 -0.00079 -0.00000 1.99897 A10 2.15941 0.00008 -0.00025 -0.00003 -0.00028 2.15913 A11 2.12480 0.00029 -0.00054 0.00082 0.00027 2.12508 A12 1.92622 0.00020 0.00052 -0.00002 0.00049 1.92671 A13 2.21279 -0.00022 -0.00010 -0.00061 -0.00072 2.21207 A14 2.14417 0.00002 -0.00042 0.00066 0.00023 2.14440 A15 1.93235 0.00087 0.00120 0.00006 0.00126 1.93361 A16 1.88981 -0.00064 -0.00253 0.00086 -0.00167 1.88814 A17 1.90149 -0.00001 0.00256 -0.00211 0.00045 1.90194 A18 1.96166 -0.00031 -0.00171 0.00075 -0.00096 1.96070 A19 1.87453 -0.00007 0.00106 -0.00030 0.00076 1.87529 A20 1.90315 0.00018 -0.00041 0.00064 0.00022 1.90337 A21 1.97418 -0.00002 0.00248 -0.00281 -0.00034 1.97384 A22 2.00567 -0.00001 0.00047 0.00027 0.00073 2.00640 A23 2.00403 0.00009 -0.00014 -0.00031 -0.00046 2.00358 A24 2.12621 0.00020 -0.00383 0.00537 0.00154 2.12775 A25 2.10596 -0.00025 -0.00063 -0.00071 -0.00134 2.10462 A26 2.03959 -0.00033 0.00145 -0.00273 -0.00128 2.03832 A27 2.15197 0.00039 -0.00357 0.00537 0.00180 2.15377 A28 1.94021 0.00001 0.00055 0.00006 0.00060 1.94081 A29 2.08082 -0.00008 -0.00004 -0.00063 -0.00067 2.08015 A30 2.10290 0.00008 0.00145 -0.00192 -0.00048 2.10242 A31 2.10246 -0.00021 -0.00075 0.00034 -0.00043 2.10203 A32 2.08005 0.00020 0.00031 0.00019 0.00050 2.08055 A33 2.10061 0.00001 0.00044 -0.00054 -0.00009 2.10053 A34 2.10856 0.00006 -0.00050 0.00017 -0.00032 2.10824 A35 2.07332 -0.00010 0.00008 -0.00048 -0.00041 2.07292 A36 2.08587 0.00004 0.00061 -0.00013 0.00047 2.08634 A37 2.02129 0.00057 0.00110 0.00080 0.00189 2.02318 A38 2.06718 -0.00025 -0.00028 -0.00048 -0.00077 2.06642 A39 2.17794 -0.00029 -0.00038 -0.00064 -0.00102 2.17692 A40 2.14499 -0.00056 -0.00267 0.00055 -0.00212 2.14287 A41 2.05792 0.00045 -0.00215 0.00263 0.00048 2.05840 A42 2.12010 -0.00066 0.00037 -0.00210 -0.00173 2.11837 A43 2.09587 0.00021 0.00154 -0.00008 0.00146 2.09734 A44 2.18820 -0.00028 -0.00005 0.00024 0.00019 2.18839 A45 2.02573 0.00033 -0.00049 0.00120 0.00071 2.02644 A46 2.14963 -0.00015 -0.00018 -0.00027 -0.00046 2.14917 A47 1.93426 0.00011 -0.00060 -0.00024 -0.00084 1.93343 A48 1.93978 -0.00006 0.00080 -0.00103 -0.00023 1.93954 A49 1.98810 0.00021 0.00003 0.00051 0.00053 1.98864 A50 2.19521 0.00014 -0.00035 0.00050 0.00016 2.19537 A51 2.09959 -0.00034 0.00027 -0.00093 -0.00066 2.09893 A52 1.93302 0.00016 -0.00008 0.00068 0.00060 1.93361 A53 2.09950 0.00005 -0.00052 0.00031 -0.00021 2.09929 A54 2.25065 -0.00021 0.00058 -0.00096 -0.00038 2.25027 A55 1.99446 -0.00025 0.00019 -0.00070 -0.00051 1.99395 A56 2.07832 -0.00016 0.00019 -0.00046 -0.00027 2.07804 A57 2.21040 0.00041 -0.00038 0.00117 0.00079 2.21119 A58 2.11895 0.00034 -0.00033 0.00096 0.00063 2.11958 A59 2.08933 -0.00016 0.00017 -0.00043 -0.00026 2.08907 A60 2.07491 -0.00018 0.00016 -0.00053 -0.00037 2.07454 A61 2.10837 0.00011 -0.00012 0.00033 0.00022 2.10858 A62 2.10252 -0.00019 0.00033 -0.00074 -0.00041 2.10211 A63 2.07229 0.00008 -0.00021 0.00041 0.00019 2.07249 A64 2.08920 0.00027 -0.00031 0.00073 0.00043 2.08963 A65 2.09776 0.00010 -0.00030 0.00066 0.00036 2.09813 A66 2.09622 -0.00037 0.00061 -0.00140 -0.00079 2.09543 A67 2.09624 -0.00055 0.00065 -0.00155 -0.00090 2.09534 A68 2.09300 0.00036 -0.00016 0.00069 0.00054 2.09353 A69 2.09395 0.00019 -0.00049 0.00085 0.00036 2.09431 A70 2.08837 0.00038 -0.00055 0.00119 0.00064 2.08901 A71 2.09595 -0.00039 0.00067 -0.00147 -0.00080 2.09515 A72 2.09887 0.00001 -0.00012 0.00028 0.00016 2.09903 A73 2.10928 -0.00003 0.00016 -0.00018 -0.00001 2.10927 A74 2.07795 -0.00023 0.00047 -0.00102 -0.00055 2.07739 A75 2.09596 0.00026 -0.00063 0.00120 0.00057 2.09652 A76 3.14911 -0.00065 -0.00501 -0.00597 -0.01098 3.13813 A77 3.14110 0.00004 0.00102 -0.00059 0.00043 3.14154 D1 0.01254 -0.00012 0.00413 -0.00737 -0.00324 0.00930 D2 3.12846 -0.00007 0.00174 -0.00350 -0.00176 3.12669 D3 -0.01160 0.00012 -0.00392 0.00719 0.00327 -0.00833 D4 3.13624 0.00004 -0.00143 0.00261 0.00118 3.13742 D5 -0.80855 -0.00010 0.00132 -0.00371 -0.00238 -0.81093 D6 1.74207 0.00023 -0.00135 0.00237 0.00101 1.74308 D7 2.96252 0.00024 -0.00076 0.00180 0.00104 2.96355 D8 -0.00823 -0.00001 0.00064 -0.00117 -0.00052 -0.00876 D9 3.13341 0.00001 -0.00104 0.00138 0.00035 3.13376 D10 0.00854 -0.00003 0.00134 -0.00189 -0.00055 0.00799 D11 -3.13847 0.00015 -0.00225 0.00427 0.00201 -3.13646 D12 0.00117 -0.00007 0.00298 -0.00459 -0.00161 -0.00044 D13 3.12611 -0.00006 0.00141 -0.00232 -0.00091 3.12519 D14 0.00449 0.00005 -0.00226 0.00359 0.00133 0.00582 D15 -3.13716 0.00002 -0.00061 0.00109 0.00048 -3.13668 D16 -0.00646 0.00007 -0.00282 0.00424 0.00141 -0.00504 D17 3.14031 -0.00010 0.00060 -0.00162 -0.00103 3.13928 D18 -3.12906 0.00003 -0.00107 0.00167 0.00060 -3.12847 D19 0.01770 -0.00014 0.00235 -0.00419 -0.00185 0.01585 D20 -0.86512 -0.00023 -0.00050 0.00198 0.00148 -0.86363 D21 -3.02292 0.00003 0.00256 0.00043 0.00299 -3.01993 D22 1.19259 0.00019 0.00306 0.00037 0.00343 1.19602 D23 2.25579 -0.00021 -0.00242 0.00478 0.00236 2.25815 D24 0.09799 0.00004 0.00064 0.00323 0.00387 0.10185 D25 -1.96968 0.00020 0.00114 0.00316 0.00430 -1.96538 D26 -0.00978 0.00009 -0.00312 0.00536 0.00225 -0.00753 D27 -3.12725 0.00003 -0.00086 0.00171 0.00085 -3.12640 D28 0.00052 -0.00000 -0.00002 0.00038 0.00037 0.00089 D29 -3.13900 -0.00002 0.00102 -0.00163 -0.00061 -3.13961 D30 1.12581 0.00074 0.01116 0.00500 0.01615 1.14196 D31 -1.37888 0.00048 0.01220 0.00067 0.01286 -1.36602 D32 -2.68603 0.00052 0.01367 -0.00078 0.01290 -2.67313 D33 -3.04149 0.00032 0.00758 0.00666 0.01424 -3.02725 D34 0.73700 0.00006 0.00863 0.00233 0.01095 0.74794 D35 -0.57014 0.00010 0.01010 0.00088 0.01098 -0.55916 D36 -0.94829 0.00031 0.00674 0.00769 0.01443 -0.93386 D37 2.83020 0.00004 0.00778 0.00336 0.01114 2.84134 D38 1.52305 0.00009 0.00925 0.00192 0.01118 1.53423 D39 -0.03837 0.00006 0.00075 -0.00125 -0.00051 -0.03889 D40 -2.56519 -0.00006 0.00330 -0.00601 -0.00271 -2.56789 D41 2.45583 0.00033 0.00031 0.00218 0.00249 2.45832 D42 -0.07098 0.00021 0.00286 -0.00258 0.00029 -0.07069 D43 0.10064 0.00003 -0.00099 -0.00028 -0.00127 0.09937 D44 2.66818 0.00001 -0.00023 0.00026 0.00003 2.66821 D45 -2.36007 0.00029 -0.00448 0.00648 0.00200 -2.35807 D46 0.20747 0.00028 -0.00372 0.00702 0.00330 0.21078 D47 -2.88205 -0.00014 0.00279 -0.00209 0.00070 -2.88135 D48 0.27177 -0.00010 0.00257 -0.00105 0.00151 0.27328 D49 -0.28375 0.00012 -0.00095 0.00409 0.00314 -0.28060 D50 2.87007 0.00016 -0.00117 0.00513 0.00396 2.87402 D51 2.28429 0.00017 0.00269 -0.00056 0.00214 2.28643 D52 -0.84509 0.00022 0.00247 0.00048 0.00295 -0.84213 D53 0.07801 0.00002 0.00027 -0.00277 -0.00249 0.07551 D54 3.07569 -0.00004 -0.00144 0.00048 -0.00096 3.07473 D55 -2.47910 0.00001 0.00232 -0.00629 -0.00397 -2.48306 D56 0.51859 -0.00004 0.00061 -0.00305 -0.00244 0.51615 D57 1.24432 0.00002 -0.00082 -0.00207 -0.00288 1.24143 D58 -2.04118 -0.00004 -0.00253 0.00117 -0.00135 -2.04254 D59 -0.19881 -0.00020 0.00175 -0.00396 -0.00221 -0.20103 D60 -2.55845 -0.00006 0.00140 -0.00158 -0.00018 -2.55862 D61 2.31518 -0.00017 0.00538 -0.00835 -0.00297 2.31221 D62 -0.04445 -0.00003 0.00504 -0.00597 -0.00093 -0.04538 D63 3.13407 0.00008 0.00039 0.00055 0.00093 3.13500 D64 -0.19767 0.00004 0.00158 -0.00223 -0.00066 -0.19832 D65 -0.01989 0.00004 0.00061 -0.00050 0.00011 -0.01978 D66 2.93156 -0.00001 0.00180 -0.00328 -0.00148 2.93008 D67 -2.83486 0.00002 -0.00007 -0.00339 -0.00346 -2.83833 D68 0.49304 -0.00005 -0.00237 -0.00156 -0.00393 0.48911 D69 0.49303 0.00005 -0.00117 -0.00074 -0.00192 0.49111 D70 -2.46225 -0.00003 -0.00347 0.00109 -0.00239 -2.46464 D71 -0.26284 0.00002 0.00060 0.00199 0.00258 -0.26026 D72 2.67910 0.00012 0.00309 0.00007 0.00315 2.68224 D73 2.73867 0.00002 -0.00219 0.00369 0.00150 2.74017 D74 -0.25379 -0.00002 -0.00020 -0.00008 -0.00028 -0.25406 D75 -0.11685 0.00005 0.00359 -0.00078 0.00281 -0.11404 D76 2.99755 0.00012 0.00105 0.00334 0.00439 3.00194 D77 1.21758 0.00003 0.00339 0.00019 0.00358 1.22117 D78 -1.95120 0.00010 0.00085 0.00431 0.00516 -1.94604 D79 -2.70807 -0.00004 0.00321 -0.00190 0.00131 -2.70676 D80 0.40633 0.00002 0.00067 0.00222 0.00289 0.40922 D81 0.00893 -0.00009 0.00313 -0.00592 -0.00280 0.00613 D82 -3.13492 -0.00007 0.00200 -0.00374 -0.00173 -3.13666 D83 -3.13960 -0.00000 0.00036 -0.00083 -0.00048 -3.14008 D84 -0.00027 0.00002 -0.00077 0.00136 0.00059 0.00032 D85 -3.10696 -0.00002 -0.00161 0.00039 -0.00121 -3.10817 D86 0.03461 -0.00001 -0.00161 0.00038 -0.00123 0.03338 D87 0.03699 -0.00004 -0.00043 -0.00189 -0.00232 0.03467 D88 -3.10463 -0.00004 -0.00044 -0.00190 -0.00234 -3.10696 D89 -3.13926 -0.00001 0.00002 -0.00021 -0.00020 -3.13946 D90 0.00446 -0.00001 -0.00007 -0.00011 -0.00018 0.00427 D91 0.00235 -0.00001 0.00002 -0.00020 -0.00018 0.00217 D92 -3.13711 -0.00001 -0.00007 -0.00010 -0.00017 -3.13728 D93 3.14006 0.00001 -0.00004 0.00017 0.00013 3.14019 D94 -0.00182 0.00001 -0.00011 0.00039 0.00028 -0.00154 D95 -0.00156 0.00001 -0.00004 0.00016 0.00012 -0.00144 D96 3.13975 0.00001 -0.00012 0.00038 0.00027 3.14002 D97 -0.00143 0.00001 0.00003 0.00007 0.00010 -0.00133 D98 3.14148 0.00000 -0.00004 0.00011 0.00007 3.14155 D99 3.13807 0.00000 0.00012 -0.00003 0.00009 3.13816 D100 -0.00221 0.00000 0.00005 0.00001 0.00006 -0.00215 D101 -0.00031 0.00000 -0.00006 0.00010 0.00004 -0.00027 D102 -3.14124 0.00000 -0.00012 0.00013 0.00001 -3.14123 D103 3.13996 0.00000 0.00000 0.00007 0.00007 3.14003 D104 -0.00096 0.00000 -0.00006 0.00010 0.00003 -0.00092 D105 0.00110 -0.00000 0.00004 -0.00014 -0.00010 0.00100 D106 -3.14087 -0.00001 0.00010 -0.00021 -0.00012 -3.14098 D107 -3.14117 -0.00000 0.00011 -0.00017 -0.00006 -3.14123 D108 0.00005 -0.00001 0.00016 -0.00025 -0.00008 -0.00003 D109 -0.00014 -0.00000 0.00001 0.00001 0.00002 -0.00013 D110 -3.14145 -0.00001 0.00009 -0.00022 -0.00013 -3.14158 D111 -3.14137 0.00000 -0.00005 0.00008 0.00004 -3.14133 D112 0.00051 -0.00000 0.00003 -0.00014 -0.00011 0.00040 Item Value Threshold Converged? Maximum Force 0.006625 0.000002 NO RMS Force 0.000527 0.000001 NO Maximum Displacement 0.086806 0.000006 NO RMS Displacement 0.013080 0.000004 NO Predicted change in Energy=-5.056649D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.688794 5.297186 7.295809 2 9 0 -1.143396 7.897273 3.780085 3 9 0 3.810172 9.714308 3.897023 4 8 0 3.132264 5.682618 4.876949 5 1 0 3.380427 5.427521 3.963266 6 7 0 5.367020 7.371863 0.978488 7 7 0 4.519588 5.985341 2.532898 8 7 0 5.012883 7.103007 3.117733 9 7 0 2.009263 7.554928 8.466097 10 7 0 -0.419318 9.352005 15.454978 11 6 0 4.751770 6.196846 1.251916 12 6 0 5.508268 7.915029 2.175657 13 6 0 4.928222 7.269845 4.560237 14 6 0 3.520671 6.995628 5.051869 15 6 0 2.374497 8.047593 4.904260 16 6 0 1.033599 7.528395 4.548114 17 6 0 0.074619 8.362168 4.112694 18 6 0 0.268088 9.794145 4.224345 19 6 0 1.545135 10.219337 4.196740 20 6 0 2.581490 9.400257 4.365242 21 6 0 3.021819 7.627200 6.280851 22 6 0 2.269478 6.940690 7.350761 23 6 0 1.055436 5.498464 8.876498 24 6 0 1.318553 6.752370 9.347849 25 6 0 0.939711 7.295948 10.665312 26 6 0 0.272592 6.512358 11.614089 27 6 0 -0.078893 7.036405 12.845183 28 6 0 0.236266 8.364727 13.149037 29 6 0 0.903860 9.157735 12.211644 30 6 0 1.249653 8.622422 10.982713 31 6 0 -0.125265 8.912502 14.423360 32 1 0 4.467643 5.478700 0.496321 33 1 0 5.955410 8.871312 2.402398 34 1 0 0.831740 6.471417 4.654343 35 1 0 -0.585201 10.411930 4.496903 36 1 0 3.626944 8.432249 6.683214 37 1 0 0.534893 4.686873 9.361669 38 1 0 0.023552 5.480672 11.396708 39 1 0 -0.595178 6.421098 13.572409 40 1 0 1.148458 10.186728 12.447476 41 1 0 1.766814 9.230327 10.251537 42 1 0 5.262754 8.272832 4.805379 43 1 0 5.589907 6.545745 5.040944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.209805 0.000000 3 F 5.963468 5.277605 0.000000 4 O 2.843069 4.938529 4.204086 0.000000 5 H 3.739579 5.157345 4.308783 0.980549 0.000000 6 N 7.598827 7.107075 4.053229 4.800592 4.078715 7 N 5.583213 6.105763 4.033522 2.740600 1.911754 8 N 5.636211 6.242543 2.978708 2.940931 2.487386 9 N 2.563137 5.658194 5.364945 4.201031 5.165408 10 N 9.351884 11.787436 12.312846 11.746183 12.723957 11 C 6.835192 6.635968 4.500636 4.003511 3.134304 12 C 6.903437 6.842451 3.013973 4.233915 3.729739 13 C 4.676391 6.153604 2.768625 2.417657 2.479153 14 C 3.357937 4.917714 2.967946 1.380381 1.914075 15 C 3.708697 3.696206 2.419426 2.483559 2.960092 16 C 3.599639 2.337786 3.593256 2.814146 3.203642 17 C 4.704455 1.345479 3.978587 4.136818 4.422991 18 C 5.628049 2.405780 3.558071 5.053123 5.368633 19 C 5.818285 3.576839 2.339931 4.854223 5.136566 20 C 5.120578 4.059081 1.351856 3.792892 4.072163 21 C 2.869854 4.865777 3.264989 2.400945 3.215336 22 C 1.743938 5.031152 4.689883 2.906353 3.872856 23 C 1.714711 6.046699 7.082167 4.510379 5.436034 24 C 2.542737 6.194513 6.685264 4.941949 5.916104 25 C 3.988699 7.218537 7.739364 6.396504 7.373298 26 C 4.704233 8.080509 9.073040 7.365815 8.328901 27 C 6.078252 9.167893 10.117587 8.696954 9.666636 28 C 6.766086 9.481521 10.009692 9.165585 10.143535 29 C 6.299634 8.767622 8.825494 8.416648 9.385287 30 C 4.984305 7.624328 7.612849 7.033279 8.001264 31 C 8.195322 10.739953 11.266514 10.591393 11.569293 32 H 7.347651 6.936595 5.471509 4.584182 3.633781 33 H 7.411063 7.296561 2.747106 4.925579 4.574553 34 H 3.015079 2.588156 4.467766 2.442164 2.839562 35 H 6.258237 2.673745 4.490638 6.027468 6.391816 36 H 3.736351 5.609857 3.072476 3.326826 4.060453 37 H 2.443716 6.654127 8.115720 5.277362 6.147225 38 H 4.429907 8.075560 9.407839 7.225796 8.156439 39 H 6.773139 9.918128 11.129486 9.489478 10.446448 40 H 7.123149 9.252992 8.967617 9.029694 9.980659 41 H 4.920570 7.219837 6.692488 6.583075 7.523791 42 H 5.275405 6.498540 2.238964 3.354597 3.513986 43 H 4.675682 6.982390 3.809962 2.609960 2.700669 6 7 8 9 10 6 N 0.000000 7 N 2.248727 0.000000 8 N 2.184963 1.354455 0.000000 9 N 8.208065 6.630851 6.150688 0.000000 10 N 15.715324 14.237533 13.666543 7.613931 0.000000 11 C 1.354237 1.318923 2.090593 7.836462 15.440924 12 C 1.322193 2.197455 1.338766 7.207104 14.613060 13 C 3.609969 2.434551 1.454586 4.884398 12.313689 14 C 4.488094 2.892012 2.445222 3.775463 11.371046 15 C 4.982317 3.804951 3.323402 3.614250 10.992022 16 C 5.616517 4.312103 4.249900 4.037724 11.153305 17 C 6.230045 5.282311 5.192484 4.831832 11.396103 18 C 6.511693 5.953422 5.565959 5.102768 11.260335 19 C 5.750831 5.435298 4.785504 5.053900 11.461207 20 C 4.831527 4.333053 3.570057 4.533177 11.488665 21 C 5.803465 4.357311 3.774179 2.409522 9.948919 22 C 7.098347 5.402545 5.046895 1.299606 8.872564 23 C 9.191188 7.244216 7.169332 2.303749 7.765376 24 C 9.317728 7.568258 7.251577 1.377921 6.861145 25 C 10.650886 8.981613 8.578689 2.459178 5.386579 26 C 11.824041 10.039061 9.747168 3.743371 4.826465 27 C 13.060970 11.339929 10.979704 4.879104 3.505556 28 C 13.245100 11.692336 11.181908 5.072397 2.592657 29 C 12.218548 10.808131 10.188483 4.221377 3.508241 30 C 10.890414 9.436421 8.850335 2.837235 4.828966 31 C 14.604908 13.096794 12.549583 6.472109 1.159252 32 H 2.150681 2.099292 3.131686 8.594864 16.206365 33 H 2.149900 3.226057 2.127666 7.353461 14.534030 34 H 5.906901 4.282175 4.499115 4.134008 11.247962 35 H 7.553158 7.036396 6.647528 5.536082 11.010466 36 H 6.057737 4.899928 4.049737 2.562276 9.703712 37 H 10.041730 8.012236 8.054616 3.346873 7.733200 38 H 11.860378 9.951691 9.801369 4.102934 5.626091 39 H 13.966338 12.174626 11.883417 5.843210 3.487866 40 H 12.540232 11.283396 10.558751 4.849612 3.492814 41 H 10.119526 8.813914 8.121183 2.460394 5.645332 42 H 3.932901 3.308939 2.068593 4.949894 12.118767 43 H 4.151590 2.783870 2.083804 5.056791 12.346577 11 12 13 14 15 11 C 0.000000 12 C 2.092305 0.000000 13 C 3.482448 2.537506 0.000000 14 C 4.073487 3.615030 1.515948 0.000000 15 C 4.734586 4.157327 2.691608 1.562732 0.000000 16 C 5.144195 5.079440 3.903215 2.592901 1.481356 17 C 5.894779 5.785896 4.995091 3.824233 2.452545 18 C 6.471422 5.931921 5.310533 4.369873 2.819519 19 C 5.927473 5.010094 4.502989 3.876376 2.430000 20 C 4.966362 3.945404 3.175504 2.671284 1.470743 21 C 5.507161 4.808107 2.592795 1.469058 1.578214 22 C 6.626536 6.182297 3.868370 2.617901 2.687309 23 C 8.502051 8.400523 6.063528 4.790268 4.900680 24 C 8.811341 8.387243 6.018200 4.833626 4.747432 25 C 10.215275 9.660705 7.292520 6.185651 5.984422 26 C 11.293237 10.884107 8.485606 7.338003 7.196996 27 C 12.587454 12.075891 9.683286 8.584536 8.372568 28 C 12.908562 12.182418 9.847878 8.844539 8.523436 29 C 11.987030 11.111522 8.848935 7.923684 7.536116 30 C 10.622459 9.808182 7.523930 6.555828 6.208324 31 C 14.305495 13.518058 11.203448 10.236801 9.879785 32 H 1.080457 3.136681 4.464946 4.893960 5.514562 33 H 3.150416 1.079733 2.876817 4.057812 4.445307 34 H 5.197936 5.486148 4.174627 2.768244 2.219660 35 H 7.535260 6.982340 6.346223 5.370036 3.809966 36 H 5.980071 4.911717 2.748006 2.176341 2.209357 37 H 9.264457 9.316342 7.001917 5.728839 5.877677 38 H 11.215425 11.001636 8.601992 7.401480 7.366676 39 H 13.432598 13.014217 10.604130 9.479974 9.305981 40 H 12.419484 11.387661 9.219727 8.396756 7.935943 41 H 9.955156 8.997129 6.799183 5.925068 5.510128 42 H 4.147037 2.665284 1.085351 2.174135 2.898713 43 H 3.896272 3.176709 1.092350 2.117606 3.551492 16 17 18 19 20 16 C 0.000000 17 C 1.343283 0.000000 18 C 2.413391 1.449295 0.000000 19 C 2.761576 2.370350 1.346253 0.000000 20 C 2.435832 2.725034 2.350921 1.331660 0.000000 21 C 2.639160 3.731900 4.062992 3.639133 2.647108 22 C 3.118914 4.162101 4.682120 4.606739 3.880740 23 C 4.780796 5.644168 6.380856 6.665327 6.156644 24 C 4.870408 5.616554 6.050303 6.213303 5.782101 25 C 6.122333 6.694924 6.941046 7.124266 6.842108 26 C 7.179099 7.728643 8.085695 8.389167 8.137368 27 C 8.385765 8.833888 9.057835 9.357569 9.196458 28 C 8.678195 9.037789 9.038494 9.235602 9.150271 29 C 7.835896 8.180070 8.037796 8.110297 8.027408 30 C 6.530516 6.974640 6.929065 6.977598 6.794832 31 C 10.038885 10.327277 10.244605 10.444224 10.427376 32 H 5.693060 6.378965 7.082195 6.686388 5.822776 33 H 5.534595 6.145571 6.042908 4.948470 3.939019 34 H 1.081311 2.107500 3.397517 3.842556 3.423931 35 H 3.307251 2.187351 1.088140 2.159981 3.326973 36 H 3.478655 4.385373 4.379807 3.702724 2.720847 37 H 5.611887 6.424281 7.248967 7.635787 7.167205 38 H 7.219183 7.833421 8.373091 8.752697 8.446758 39 H 9.236717 9.680010 9.975419 10.339765 10.185212 40 H 8.335458 8.599462 8.279436 8.260331 8.245886 41 H 5.996933 6.426711 6.236274 6.139043 5.944834 42 H 4.301875 5.234935 5.253445 4.240285 2.941766 43 H 4.687049 5.880429 6.288140 5.528847 4.201831 21 22 23 24 25 21 C 0.000000 22 C 1.477166 0.000000 23 C 3.890445 2.425240 0.000000 24 C 3.615650 2.219929 1.365168 0.000000 25 C 4.865018 3.588974 2.538542 1.474688 0.000000 26 C 6.102831 4.727260 3.022454 2.507485 1.399728 27 C 7.283812 5.976009 4.404818 3.776887 2.420073 28 C 7.448170 6.307284 5.209711 4.268497 2.793924 29 C 6.480941 5.514379 4.953426 3.762853 2.420471 30 C 5.122357 4.130295 3.772661 2.484878 1.398693 31 C 8.823638 7.722985 6.619470 5.701893 4.227333 32 H 6.337763 7.345249 9.048254 9.480957 10.915908 33 H 5.019578 6.465268 8.792031 8.615663 9.793607 34 H 2.962737 3.091598 4.338579 4.727042 6.068217 35 H 4.893648 5.323833 6.783413 6.367757 7.077003 36 H 1.084516 2.124401 4.475516 3.905246 4.936548 37 H 4.931710 3.483135 1.079368 2.209206 2.944594 38 H 6.306281 4.852373 2.723336 2.737164 2.160906 39 H 8.228255 6.869144 5.062347 4.649625 3.401832 40 H 6.934546 6.145726 5.894095 4.629409 3.402396 41 H 4.462219 3.729558 4.040246 2.675417 2.144092 42 H 2.759646 4.148888 6.478630 6.205043 7.347232 43 H 3.049916 4.064048 6.030730 6.069316 7.336255 26 27 28 29 30 26 C 0.000000 27 C 1.383387 0.000000 28 C 2.405963 1.398604 0.000000 29 C 2.784527 2.422234 1.397587 0.000000 30 C 2.409493 2.783753 2.405477 1.384342 0.000000 31 C 3.716314 2.452047 1.433409 2.451719 3.716531 32 H 11.927768 13.251106 13.650088 12.786110 11.410646 33 H 11.077649 12.199649 12.184230 11.037277 9.789172 34 H 6.982291 8.260649 8.723476 8.020866 6.696995 35 H 8.160686 9.019107 8.928900 7.956602 6.973862 36 H 6.265077 7.324717 7.301241 6.205244 4.916642 37 H 2.911115 4.246399 5.287716 5.314800 4.315925 38 H 1.083352 2.128116 3.381372 3.867797 3.397839 39 H 2.143915 1.083518 2.155977 3.404112 3.867268 40 H 3.868161 3.404277 2.154987 1.083638 2.145420 41 H 3.387713 3.866126 3.389299 2.142890 1.082415 42 H 8.623196 9.731413 9.741183 8.639199 7.374730 43 H 8.454654 9.658270 9.884904 8.955471 7.645587 31 32 33 34 35 31 C 0.000000 32 H 15.061481 0.000000 33 H 13.471445 4.166101 0.000000 34 H 10.114764 5.611989 6.089560 0.000000 35 H 10.049595 8.116196 7.038469 4.190484 0.000000 36 H 8.615078 6.907088 4.892843 3.971693 5.142106 37 H 6.626648 9.730771 9.763349 5.042979 7.595844 38 H 4.578234 11.771507 11.295175 6.862524 8.502658 39 H 2.674328 14.053624 13.178881 9.031641 9.914215 40 H 2.673974 13.266975 11.213416 8.639258 8.140510 41 H 4.591850 10.795064 8.904055 6.309875 6.328030 42 H 11.042893 5.196860 2.571433 4.785582 6.234539 43 H 11.238081 4.801214 3.536069 4.774426 7.305842 36 37 38 39 40 36 H 0.000000 37 H 5.546417 0.000000 38 H 6.626709 2.243428 0.000000 39 H 8.326587 4.692007 2.449674 0.000000 40 H 6.515198 6.336172 4.951413 4.299501 0.000000 41 H 4.102431 4.790873 4.290721 4.949643 2.473705 42 H 2.495506 7.481413 8.870795 10.705377 8.887749 43 H 3.179493 6.904870 8.515540 10.538345 9.372297 41 42 43 41 H 0.000000 42 H 6.542097 0.000000 43 H 6.998092 1.773513 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3190940 0.0637102 0.0615543 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.4626001511 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.86D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.012369 -0.007770 0.004775 Rot= 1.000000 0.000154 -0.000024 -0.000466 Ang= 0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36185187. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1108. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2850 1714. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1108. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1176 221. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11940558 A.U. after 11 cycles NFock= 11 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 0.000183926 0.000010008 -0.000090205 2 9 0.000574054 0.000291020 0.000167510 3 9 0.000740973 0.000158863 -0.000187638 4 8 0.000214611 0.000501676 0.000402867 5 1 0.000077329 -0.000174029 -0.000672915 6 7 -0.000284202 -0.000220556 0.001169988 7 7 -0.000161081 -0.000048365 -0.000127585 8 7 -0.000270298 0.000198768 0.001145765 9 7 -0.000107537 -0.000356719 -0.000290638 10 7 0.001127378 -0.001465892 -0.003765424 11 6 0.000138792 0.000039143 -0.000539715 12 6 0.000417167 0.000032260 -0.000989587 13 6 0.000140999 -0.000128378 -0.000309596 14 6 -0.000278811 -0.000352138 0.000029451 15 6 -0.000427888 0.000553802 -0.000387612 16 6 0.000447067 -0.000446254 0.000134627 17 6 -0.000884283 0.000273939 -0.000253558 18 6 0.000360565 -0.000945585 0.000087264 19 6 0.000185234 0.000706392 -0.000165682 20 6 -0.000912592 -0.000418584 0.000329328 21 6 0.000271307 -0.000143277 0.000157136 22 6 -0.000119110 0.000114598 0.000317484 23 6 0.000041228 0.000118042 -0.000127876 24 6 0.000031689 0.000119856 0.000142669 25 6 -0.000014589 -0.000125379 0.000017286 26 6 0.000081279 0.000423987 0.000062981 27 6 0.000222250 0.000114106 -0.000410067 28 6 0.000028604 0.000331331 0.000192244 29 6 -0.000110697 -0.000634466 -0.000236795 30 6 0.000027152 0.000072516 0.000063173 31 6 -0.001259537 0.001371503 0.003991680 32 1 -0.000006006 -0.000050592 -0.000113386 33 1 -0.000094722 0.000198421 -0.000060452 34 1 -0.000113897 -0.000025342 0.000087154 35 1 -0.000120927 0.000085094 -0.000048400 36 1 -0.000001163 0.000125159 0.000096981 37 1 -0.000088716 -0.000018887 0.000151489 38 1 -0.000029960 -0.000184199 -0.000120259 39 1 -0.000061380 0.000041081 0.000166301 40 1 -0.000025264 0.000097761 0.000128777 41 1 0.000035382 -0.000066280 -0.000161250 42 1 -0.000101454 0.000077845 -0.000016564 43 1 0.000127127 -0.000252252 0.000033048 ------------------------------------------------------------------- Cartesian Forces: Max 0.003991680 RMS 0.000625740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004192596 RMS 0.000321841 Search for a local minimum. Step number 5 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.47D-05 DEPred=-5.06D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.56D-02 DXNew= 5.0454D-01 1.3688D-01 Trust test= 1.08D+00 RLast= 4.56D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00497 0.00947 0.01040 0.01100 0.01163 Eigenvalues --- 0.01438 0.01577 0.01631 0.01639 0.01667 Eigenvalues --- 0.01748 0.01803 0.01866 0.01897 0.02034 Eigenvalues --- 0.02098 0.02115 0.02123 0.02172 0.02178 Eigenvalues --- 0.02186 0.02208 0.02209 0.02231 0.02235 Eigenvalues --- 0.02240 0.02274 0.02343 0.02398 0.02492 Eigenvalues --- 0.02515 0.02554 0.02566 0.02592 0.02715 Eigenvalues --- 0.02923 0.03381 0.04587 0.05259 0.05679 Eigenvalues --- 0.06478 0.09164 0.09284 0.11117 0.12598 Eigenvalues --- 0.13020 0.15776 0.15984 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16034 Eigenvalues --- 0.16120 0.17544 0.17990 0.20310 0.20794 Eigenvalues --- 0.22000 0.22661 0.22968 0.23167 0.23419 Eigenvalues --- 0.23641 0.23987 0.24197 0.24503 0.24578 Eigenvalues --- 0.24859 0.24994 0.24998 0.24999 0.25000 Eigenvalues --- 0.28465 0.29653 0.30278 0.30412 0.31292 Eigenvalues --- 0.33076 0.33244 0.33489 0.34401 0.34930 Eigenvalues --- 0.35000 0.35240 0.35248 0.35353 0.35436 Eigenvalues --- 0.35470 0.35480 0.35615 0.35650 0.35796 Eigenvalues --- 0.35911 0.35982 0.36011 0.39832 0.40346 Eigenvalues --- 0.41383 0.42116 0.42751 0.45995 0.46120 Eigenvalues --- 0.47045 0.47785 0.48010 0.48482 0.48747 Eigenvalues --- 0.49954 0.50994 0.51378 0.51997 0.53958 Eigenvalues --- 0.54849 0.55549 0.57087 0.58580 0.59810 Eigenvalues --- 0.62334 0.64925 1.33733 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-7.13456969D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.84442 -0.40716 0.08793 -0.52519 Iteration 1 RMS(Cart)= 0.01853137 RMS(Int)= 0.00007487 Iteration 2 RMS(Cart)= 0.00014759 RMS(Int)= 0.00000998 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000998 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29557 -0.00005 -0.00052 -0.00009 -0.00061 3.29496 R2 3.24033 0.00017 -0.00050 0.00089 0.00039 3.24073 R3 2.54259 -0.00066 0.00209 -0.00209 0.00000 2.54259 R4 2.55464 0.00077 -0.00171 0.00232 0.00061 2.55525 R5 1.85297 0.00069 -0.00027 0.00175 0.00147 1.85444 R6 2.60854 -0.00036 -0.00111 -0.00058 -0.00169 2.60686 R7 2.55914 -0.00036 0.00010 -0.00093 -0.00083 2.55831 R8 2.49858 -0.00061 0.00109 -0.00147 -0.00038 2.49820 R9 2.55955 0.00042 -0.00154 0.00185 0.00031 2.55986 R10 2.49240 0.00013 0.00017 0.00017 0.00034 2.49275 R11 2.52990 0.00046 -0.00107 0.00134 0.00027 2.53017 R12 2.74877 -0.00051 0.00112 -0.00212 -0.00099 2.74778 R13 2.45590 -0.00038 0.00057 -0.00093 -0.00036 2.45554 R14 2.60389 -0.00020 -0.00066 -0.00026 -0.00092 2.60297 R15 2.19067 -0.00419 0.00105 -0.00426 -0.00321 2.18746 R16 2.04177 0.00011 -0.00022 0.00053 0.00031 2.04208 R17 2.04040 0.00012 -0.00008 0.00045 0.00037 2.04077 R18 2.86473 -0.00018 -0.00027 -0.00047 -0.00075 2.86398 R19 2.05102 0.00004 0.00003 -0.00011 -0.00008 2.05094 R20 2.06424 0.00026 0.00002 0.00095 0.00097 2.06521 R21 2.95314 -0.00000 0.00483 -0.00062 0.00421 2.95735 R22 2.77612 0.00020 -0.00188 0.00072 -0.00118 2.77494 R23 2.79936 -0.00013 -0.00261 0.00041 -0.00221 2.79714 R24 2.77930 -0.00006 -0.00378 0.00170 -0.00207 2.77723 R25 2.98239 0.00023 0.00301 0.00092 0.00394 2.98633 R26 2.53844 0.00023 -0.00004 0.00053 0.00048 2.53891 R27 2.04338 0.00006 -0.00018 0.00029 0.00011 2.04349 R28 2.73877 -0.00034 -0.00273 -0.00053 -0.00326 2.73551 R29 2.54405 0.00013 0.00356 -0.00093 0.00264 2.54669 R30 2.05629 0.00013 0.00003 0.00047 0.00050 2.05679 R31 2.51647 -0.00002 0.00391 -0.00131 0.00261 2.51908 R32 2.79144 0.00006 -0.00021 0.00025 0.00004 2.79148 R33 2.04944 0.00013 -0.00007 0.00048 0.00042 2.04985 R34 2.57979 -0.00005 0.00033 -0.00021 0.00012 2.57991 R35 2.03971 0.00012 -0.00022 0.00053 0.00031 2.04002 R36 2.78676 -0.00008 0.00025 -0.00037 -0.00012 2.78663 R37 2.64510 -0.00022 0.00016 -0.00068 -0.00051 2.64459 R38 2.64315 -0.00016 -0.00057 -0.00023 -0.00079 2.64235 R39 2.61422 -0.00001 0.00044 -0.00020 0.00024 2.61447 R40 2.04724 0.00021 -0.00029 0.00083 0.00055 2.04778 R41 2.64298 -0.00012 -0.00021 -0.00024 -0.00045 2.64253 R42 2.04755 0.00012 -0.00022 0.00049 0.00027 2.04782 R43 2.64106 -0.00011 -0.00006 -0.00027 -0.00033 2.64073 R44 2.70875 0.00020 -0.00015 0.00067 0.00052 2.70927 R45 2.61603 0.00004 0.00057 -0.00010 0.00048 2.61650 R46 2.04778 0.00012 -0.00031 0.00051 0.00020 2.04798 R47 2.04547 0.00009 0.00003 0.00030 0.00033 2.04580 A1 1.55411 -0.00009 -0.00075 0.00012 -0.00063 1.55348 A2 1.86954 0.00005 -0.00054 0.00089 0.00036 1.86990 A3 1.79483 0.00065 -0.00297 0.00426 0.00130 1.79612 A4 1.79561 0.00010 -0.00144 0.00206 0.00062 1.79623 A5 1.90862 -0.00024 0.00067 -0.00103 -0.00037 1.90825 A6 2.09630 -0.00002 0.00194 -0.00102 0.00091 2.09721 A7 2.27813 0.00026 -0.00261 0.00206 -0.00055 2.27758 A8 1.95440 0.00022 -0.00068 0.00111 0.00043 1.95483 A9 1.99897 -0.00031 0.00240 -0.00343 -0.00103 1.99794 A10 2.15913 0.00011 -0.00120 0.00134 0.00013 2.15927 A11 2.12508 0.00021 -0.00120 0.00210 0.00090 2.12597 A12 1.92671 -0.00019 0.00134 -0.00184 -0.00051 1.92620 A13 2.21207 0.00002 -0.00114 0.00053 -0.00062 2.21146 A14 2.14440 0.00017 -0.00019 0.00133 0.00113 2.14553 A15 1.93361 -0.00043 0.00209 -0.00397 -0.00188 1.93173 A16 1.88814 0.00015 -0.00237 0.00182 -0.00056 1.88758 A17 1.90194 0.00010 0.00185 -0.00103 0.00082 1.90276 A18 1.96070 0.00004 -0.00179 0.00091 -0.00088 1.95982 A19 1.87529 0.00014 0.00111 0.00036 0.00146 1.87674 A20 1.90337 0.00001 -0.00077 0.00191 0.00114 1.90451 A21 1.97384 -0.00018 0.00261 -0.00328 -0.00067 1.97317 A22 2.00640 0.00013 0.00117 -0.00181 -0.00064 2.00576 A23 2.00358 0.00022 -0.00046 0.00343 0.00296 2.00654 A24 2.12775 -0.00005 -0.00445 0.00304 -0.00140 2.12634 A25 2.10462 -0.00004 -0.00064 0.00044 -0.00020 2.10442 A26 2.03832 -0.00010 -0.00025 -0.00211 -0.00235 2.03597 A27 2.15377 -0.00010 -0.00097 0.00104 0.00008 2.15384 A28 1.94081 0.00020 0.00197 0.00075 0.00270 1.94351 A29 2.08015 -0.00003 -0.00086 -0.00036 -0.00121 2.07894 A30 2.10242 -0.00012 0.00004 0.00005 0.00009 2.10251 A31 2.10203 -0.00026 -0.00184 -0.00035 -0.00224 2.09980 A32 2.08055 0.00020 0.00116 0.00066 0.00185 2.08240 A33 2.10053 0.00005 0.00068 -0.00033 0.00037 2.10090 A34 2.10824 0.00009 -0.00192 0.00109 -0.00080 2.10744 A35 2.07292 -0.00006 -0.00069 -0.00030 -0.00098 2.07194 A36 2.08634 -0.00003 0.00250 -0.00095 0.00152 2.08786 A37 2.02318 0.00046 0.00555 0.00106 0.00659 2.02977 A38 2.06642 -0.00023 -0.00202 -0.00047 -0.00250 2.06392 A39 2.17692 -0.00021 -0.00267 -0.00013 -0.00283 2.17409 A40 2.14287 -0.00054 -0.00935 0.00030 -0.00906 2.13381 A41 2.05840 -0.00017 -0.00275 0.00122 -0.00154 2.05686 A42 2.11837 -0.00004 -0.00289 -0.00049 -0.00339 2.11498 A43 2.09734 0.00021 0.00636 -0.00063 0.00570 2.10303 A44 2.18839 0.00006 0.00042 0.00058 0.00100 2.18940 A45 2.02644 0.00006 -0.00040 0.00137 0.00097 2.02740 A46 2.14917 0.00010 -0.00195 0.00029 -0.00166 2.14751 A47 1.93343 -0.00002 -0.00230 0.00004 -0.00227 1.93116 A48 1.93954 -0.00009 0.00155 -0.00130 0.00024 1.93978 A49 1.98864 -0.00000 0.00093 -0.00054 0.00038 1.98902 A50 2.19537 0.00016 -0.00059 0.00116 0.00057 2.19593 A51 2.09893 -0.00016 -0.00037 -0.00058 -0.00095 2.09798 A52 1.93361 -0.00002 0.00075 -0.00024 0.00051 1.93412 A53 2.09929 0.00013 -0.00176 0.00156 -0.00020 2.09909 A54 2.25027 -0.00012 0.00101 -0.00132 -0.00031 2.24996 A55 1.99395 -0.00011 -0.00026 -0.00044 -0.00069 1.99326 A56 2.07804 -0.00006 0.00006 -0.00033 -0.00027 2.07777 A57 2.21119 0.00018 0.00020 0.00077 0.00096 2.21215 A58 2.11958 0.00015 0.00010 0.00068 0.00078 2.12035 A59 2.08907 -0.00007 0.00005 -0.00036 -0.00031 2.08875 A60 2.07454 -0.00007 -0.00014 -0.00032 -0.00046 2.07408 A61 2.10858 0.00007 0.00007 0.00027 0.00034 2.10892 A62 2.10211 -0.00012 0.00026 -0.00087 -0.00061 2.10150 A63 2.07249 0.00005 -0.00033 0.00060 0.00027 2.07276 A64 2.08963 0.00015 -0.00022 0.00085 0.00062 2.09025 A65 2.09813 0.00007 -0.00022 0.00077 0.00056 2.09869 A66 2.09543 -0.00022 0.00044 -0.00162 -0.00118 2.09425 A67 2.09534 -0.00032 0.00039 -0.00178 -0.00139 2.09395 A68 2.09353 0.00005 0.00009 0.00030 0.00038 2.09392 A69 2.09431 0.00027 -0.00047 0.00148 0.00101 2.09531 A70 2.08901 0.00025 -0.00047 0.00153 0.00106 2.09007 A71 2.09515 -0.00024 0.00058 -0.00179 -0.00122 2.09393 A72 2.09903 -0.00001 -0.00010 0.00026 0.00016 2.09918 A73 2.10927 -0.00007 0.00039 -0.00056 -0.00017 2.10910 A74 2.07739 -0.00012 0.00042 -0.00112 -0.00070 2.07670 A75 2.09652 0.00019 -0.00081 0.00168 0.00087 2.09739 A76 3.13813 0.00031 -0.00749 0.02408 0.01659 3.15472 A77 3.14154 0.00001 0.00050 0.00042 0.00092 3.14246 D1 0.00930 0.00004 0.00119 -0.00107 0.00012 0.00943 D2 3.12669 0.00003 -0.00082 0.00081 -0.00002 3.12668 D3 -0.00833 -0.00004 -0.00057 0.00037 -0.00020 -0.00853 D4 3.13742 -0.00001 -0.00019 0.00033 0.00014 3.13756 D5 -0.81093 -0.00001 -0.00520 -0.00079 -0.00599 -0.81692 D6 1.74308 -0.00017 -0.00778 -0.00271 -0.01049 1.73259 D7 2.96355 0.00001 -0.00699 -0.00174 -0.00873 2.95482 D8 -0.00876 0.00004 -0.00012 0.00185 0.00173 -0.00702 D9 3.13376 0.00000 -0.00091 0.00102 0.00010 3.13387 D10 0.00799 -0.00002 0.00109 -0.00219 -0.00110 0.00689 D11 -3.13646 0.00009 -0.00259 0.00547 0.00288 -3.13359 D12 -0.00044 0.00003 0.00151 -0.00069 0.00082 0.00038 D13 3.12519 0.00003 0.00066 -0.00011 0.00055 3.12574 D14 0.00582 -0.00005 -0.00086 -0.00075 -0.00161 0.00421 D15 -3.13668 -0.00001 -0.00008 0.00006 -0.00002 -3.13669 D16 -0.00504 -0.00001 -0.00171 0.00192 0.00020 -0.00484 D17 3.13928 -0.00011 0.00180 -0.00538 -0.00359 3.13569 D18 -3.12847 0.00000 -0.00080 0.00130 0.00050 -3.12797 D19 0.01585 -0.00010 0.00271 -0.00600 -0.00330 0.01256 D20 -0.86363 -0.00004 0.00988 -0.00203 0.00785 -0.85579 D21 -3.01993 0.00009 0.01235 -0.00183 0.01053 -3.00940 D22 1.19602 -0.00006 0.01359 -0.00457 0.00902 1.20504 D23 2.25815 -0.00005 0.00887 -0.00135 0.00751 2.26566 D24 0.10185 0.00008 0.01134 -0.00115 0.01019 0.11205 D25 -1.96538 -0.00007 0.01258 -0.00390 0.00868 -1.95670 D26 -0.00753 -0.00002 -0.00146 0.00145 -0.00001 -0.00755 D27 -3.12640 -0.00002 0.00043 -0.00034 0.00010 -3.12630 D28 0.00089 -0.00001 0.00101 -0.00117 -0.00015 0.00073 D29 -3.13961 -0.00000 0.00090 -0.00094 -0.00005 -3.13966 D30 1.14196 -0.00003 0.00998 -0.00226 0.00772 1.14968 D31 -1.36602 0.00008 0.01039 0.00187 0.01226 -1.35377 D32 -2.67313 0.00005 0.01205 -0.00017 0.01188 -2.66125 D33 -3.02725 -0.00012 0.00719 -0.00211 0.00507 -3.02218 D34 0.74794 -0.00001 0.00760 0.00202 0.00961 0.75755 D35 -0.55916 -0.00004 0.00926 -0.00003 0.00924 -0.54993 D36 -0.93386 0.00001 0.00588 0.00103 0.00691 -0.92695 D37 2.84134 0.00013 0.00630 0.00516 0.01145 2.85279 D38 1.53423 0.00010 0.00796 0.00311 0.01108 1.54531 D39 -0.03889 0.00020 0.00072 0.00411 0.00482 -0.03407 D40 -2.56789 0.00013 -0.00135 0.00452 0.00318 -2.56471 D41 2.45832 -0.00002 0.00072 -0.00053 0.00019 2.45850 D42 -0.07069 -0.00008 -0.00135 -0.00011 -0.00145 -0.07214 D43 0.09937 -0.00002 -0.00342 0.00326 -0.00017 0.09920 D44 2.66821 0.00001 0.00022 0.00420 0.00442 2.67263 D45 -2.35807 0.00004 -0.00664 0.00356 -0.00308 -2.36115 D46 0.21078 0.00007 -0.00299 0.00450 0.00151 0.21228 D47 -2.88135 0.00007 0.00494 0.00212 0.00706 -2.87428 D48 0.27328 0.00009 0.00527 0.00343 0.00870 0.28198 D49 -0.28060 0.00005 0.00586 0.00200 0.00786 -0.27274 D50 2.87402 0.00006 0.00619 0.00332 0.00950 2.88352 D51 2.28643 0.00008 0.00778 0.00275 0.01053 2.29695 D52 -0.84213 0.00010 0.00811 0.00406 0.01216 -0.82997 D53 0.07551 -0.00003 -0.00798 -0.00413 -0.01212 0.06340 D54 3.07473 -0.00001 -0.00281 -0.00345 -0.00627 3.06847 D55 -2.48306 -0.00001 -0.00934 -0.00285 -0.01218 -2.49524 D56 0.51615 0.00001 -0.00417 -0.00218 -0.00633 0.50982 D57 1.24143 -0.00008 -0.01096 -0.00346 -0.01442 1.22701 D58 -2.04254 -0.00006 -0.00579 -0.00279 -0.00857 -2.05110 D59 -0.20103 -0.00010 -0.00253 -0.00274 -0.00526 -0.20628 D60 -2.55862 -0.00004 0.00021 -0.00095 -0.00075 -2.55937 D61 2.31221 0.00004 0.00017 -0.00172 -0.00155 2.31067 D62 -0.04538 0.00011 0.00291 0.00007 0.00296 -0.04242 D63 3.13500 0.00004 0.00175 -0.00083 0.00088 3.13588 D64 -0.19832 0.00005 0.00103 -0.00179 -0.00078 -0.19911 D65 -0.01978 0.00002 0.00141 -0.00215 -0.00076 -0.02054 D66 2.93008 0.00003 0.00069 -0.00311 -0.00243 2.92766 D67 -2.83833 0.00006 -0.00816 0.00121 -0.00698 -2.84531 D68 0.48911 -0.00004 -0.01247 -0.00132 -0.01381 0.47530 D69 0.49111 0.00003 -0.00731 0.00199 -0.00536 0.48575 D70 -2.46464 -0.00007 -0.01163 -0.00053 -0.01219 -2.47683 D71 -0.26026 -0.00003 0.00856 -0.00219 0.00634 -0.25392 D72 2.68224 0.00008 0.01335 0.00049 0.01379 2.69603 D73 2.74017 0.00004 0.00303 0.00322 0.00625 2.74642 D74 -0.25406 0.00003 -0.00236 0.00238 0.00002 -0.25404 D75 -0.11404 0.00008 0.01187 0.00187 0.01374 -0.10030 D76 3.00194 0.00008 0.00975 0.00386 0.01361 3.01555 D77 1.22117 0.00005 0.01312 0.00153 0.01465 1.23582 D78 -1.94604 0.00005 0.01100 0.00352 0.01452 -1.93152 D79 -2.70676 0.00001 0.00891 0.00026 0.00916 -2.69761 D80 0.40922 0.00001 0.00679 0.00224 0.00903 0.41825 D81 0.00613 0.00004 -0.00010 0.00035 0.00025 0.00638 D82 -3.13666 0.00003 0.00003 0.00010 0.00013 -3.13653 D83 -3.14008 0.00001 -0.00053 0.00040 -0.00013 -3.14021 D84 0.00032 -0.00000 -0.00041 0.00016 -0.00025 0.00007 D85 -3.10817 -0.00004 -0.00502 -0.00212 -0.00714 -3.11532 D86 0.03338 -0.00003 -0.00509 -0.00185 -0.00694 0.02645 D87 0.03467 -0.00003 -0.00516 -0.00187 -0.00702 0.02764 D88 -3.10696 -0.00002 -0.00522 -0.00159 -0.00682 -3.11378 D89 -3.13946 -0.00000 -0.00020 -0.00017 -0.00038 -3.13984 D90 0.00427 -0.00001 -0.00042 -0.00024 -0.00066 0.00361 D91 0.00217 -0.00001 -0.00014 -0.00044 -0.00058 0.00159 D92 -3.13728 -0.00001 -0.00036 -0.00051 -0.00087 -3.13815 D93 3.14019 0.00000 0.00010 0.00011 0.00021 3.14040 D94 -0.00154 0.00000 0.00017 0.00023 0.00040 -0.00114 D95 -0.00144 0.00001 0.00004 0.00037 0.00041 -0.00103 D96 3.14002 0.00001 0.00011 0.00049 0.00060 3.14062 D97 -0.00133 0.00000 0.00014 0.00020 0.00034 -0.00099 D98 3.14155 0.00000 -0.00001 0.00009 0.00008 -3.14155 D99 3.13816 0.00001 0.00036 0.00026 0.00061 3.13878 D100 -0.00215 0.00000 0.00021 0.00015 0.00036 -0.00178 D101 -0.00027 0.00000 -0.00004 0.00013 0.00008 -0.00019 D102 -3.14123 0.00000 -0.00022 0.00014 -0.00008 -3.14131 D103 3.14003 0.00000 0.00010 0.00023 0.00034 3.14037 D104 -0.00092 0.00000 -0.00008 0.00025 0.00017 -0.00075 D105 0.00100 -0.00000 -0.00006 -0.00019 -0.00025 0.00075 D106 -3.14098 -0.00000 0.00005 -0.00028 -0.00022 -3.14121 D107 -3.14123 -0.00000 0.00012 -0.00021 -0.00008 -3.14132 D108 -0.00003 -0.00000 0.00023 -0.00029 -0.00006 -0.00009 D109 -0.00013 0.00000 0.00006 -0.00006 -0.00000 -0.00013 D110 -3.14158 -0.00000 -0.00001 -0.00018 -0.00019 3.14141 D111 -3.14133 0.00000 -0.00005 0.00002 -0.00003 -3.14136 D112 0.00040 -0.00000 -0.00012 -0.00010 -0.00022 0.00018 Item Value Threshold Converged? Maximum Force 0.004193 0.000002 NO RMS Force 0.000322 0.000001 NO Maximum Displacement 0.092449 0.000006 NO RMS Displacement 0.018525 0.000004 NO Predicted change in Energy=-3.568192D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.711259 5.279449 7.308489 2 9 0 -1.136125 7.891630 3.791725 3 9 0 3.821290 9.708078 3.919939 4 8 0 3.136381 5.672971 4.873268 5 1 0 3.375229 5.424543 3.954442 6 7 0 5.347784 7.402999 0.976412 7 7 0 4.494337 6.005891 2.516593 8 7 0 5.005311 7.109161 3.113830 9 7 0 2.014627 7.545031 8.467865 10 7 0 -0.432861 9.388037 15.433235 11 6 0 4.721250 6.231513 1.236890 12 6 0 5.504357 7.928099 2.179499 13 6 0 4.932603 7.257835 4.558442 14 6 0 3.527113 6.983474 5.054651 15 6 0 2.380690 8.039169 4.912078 16 6 0 1.040033 7.520011 4.559854 17 6 0 0.083505 8.354975 4.120565 18 6 0 0.279089 9.785455 4.225094 19 6 0 1.555680 10.216711 4.202940 20 6 0 2.588425 9.391902 4.376517 21 6 0 3.033771 7.612510 6.286410 22 6 0 2.281864 6.926346 7.356875 23 6 0 1.071670 5.486130 8.886194 24 6 0 1.326044 6.744009 9.351912 25 6 0 0.940431 7.293395 10.664921 26 6 0 0.267515 6.515348 11.613764 27 6 0 -0.089695 7.045291 12.840825 28 6 0 0.224829 8.374335 13.141060 29 6 0 0.897789 9.161592 12.202915 30 6 0 1.249657 8.620645 10.977899 31 6 0 -0.142886 8.927997 14.411372 32 1 0 4.423624 5.527622 0.472889 33 1 0 5.962220 8.877420 2.414866 34 1 0 0.834641 6.464355 4.672822 35 1 0 -0.577650 10.405107 4.483276 36 1 0 3.639747 8.417511 6.688179 37 1 0 0.554291 4.674066 9.374308 38 1 0 0.018091 5.482864 11.399192 39 1 0 -0.610549 6.434205 13.568564 40 1 0 1.141854 10.191502 12.435760 41 1 0 1.770981 9.224457 10.246027 42 1 0 5.271284 8.257044 4.812954 43 1 0 5.595502 6.525311 5.025687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224817 0.000000 3 F 5.962152 5.281277 0.000000 4 O 2.848883 4.934216 4.202383 0.000000 5 H 3.746929 5.144445 4.306835 0.981328 0.000000 6 N 7.604536 7.085607 4.038307 4.802997 4.083371 7 N 5.588873 6.073226 4.016038 2.740218 1.912532 8 N 5.638598 6.228084 2.967505 2.941286 2.490328 9 N 2.563015 5.649217 5.350367 4.205243 5.169012 10 N 9.353569 11.758340 12.278282 11.749643 12.726882 11 C 6.843302 6.602425 4.482765 4.005874 3.138163 12 C 6.907205 6.833492 3.005024 4.236662 3.735157 13 C 4.674807 6.149716 2.765211 2.416055 2.480158 14 C 3.358692 4.915844 2.966071 1.379489 1.914104 15 C 3.715775 3.693907 2.417628 2.484244 2.956762 16 C 3.609107 2.337475 3.596181 2.811486 3.195410 17 C 4.719248 1.345482 3.980223 4.132766 4.410269 18 C 5.644690 2.403583 3.556164 5.049433 5.355080 19 C 5.834826 3.580630 2.339185 4.857317 5.131996 20 C 5.126222 4.057717 1.352179 3.791763 4.066589 21 C 2.869993 4.867175 3.257572 2.401939 3.215877 22 C 1.743618 5.032367 4.681922 2.910232 3.876520 23 C 1.714918 6.050983 7.074527 4.516804 5.443560 24 C 2.543405 6.188294 6.672202 4.947999 5.922232 25 C 3.989460 7.204914 7.721711 6.402438 7.379117 26 C 4.706085 8.065274 9.056367 7.373891 8.337442 27 C 6.080162 9.148634 10.097942 8.704757 9.674725 28 C 6.768064 9.460193 9.987115 9.172289 10.149889 29 C 6.299856 8.746298 8.800750 8.420540 9.388320 30 C 4.984098 7.606872 7.590165 7.036691 8.003878 31 C 8.197604 10.716225 11.242481 10.598312 11.575780 32 H 7.358256 6.893041 5.451712 4.587096 3.637440 33 H 7.413744 7.297535 2.745690 4.929259 4.580958 34 H 3.019801 2.587927 4.473103 2.442227 2.837581 35 H 6.284370 2.666028 4.489306 6.028202 6.380512 36 H 3.735142 5.610254 3.059685 3.328630 4.062160 37 H 2.443906 6.661491 8.109544 5.284351 6.155961 38 H 4.431936 8.062749 9.394466 7.235162 8.166889 39 H 6.775898 9.898833 11.111049 9.498796 10.456442 40 H 7.123300 9.230273 8.940486 9.032528 9.982215 41 H 4.918922 7.203173 6.667612 6.583610 7.523098 42 H 5.269491 6.498563 2.237288 3.352444 3.514986 43 H 4.674473 6.978846 3.807954 2.607104 2.699790 6 7 8 9 10 6 N 0.000000 7 N 2.247763 0.000000 8 N 2.184532 1.354619 0.000000 9 N 8.200730 6.628390 6.148159 0.000000 10 N 15.695731 14.232211 13.657772 7.609419 0.000000 11 C 1.353799 1.319104 2.091377 7.831867 15.429346 12 C 1.321992 2.197421 1.338910 7.201979 14.596010 13 C 3.608931 2.434869 1.454061 4.886783 12.312071 14 C 4.485853 2.886682 2.442878 3.775313 11.365664 15 C 4.969690 3.786829 3.314701 3.608573 10.974073 16 C 5.604593 4.289486 4.240661 4.027779 11.130559 17 C 6.205206 5.248463 5.175881 4.825377 11.371471 18 C 6.474697 5.913746 5.543882 5.102225 11.237760 19 C 5.719048 5.404672 4.768960 5.053523 11.435057 20 C 4.809419 4.307771 3.556209 4.525407 11.462077 21 C 5.796087 4.350402 3.769031 2.408725 9.941552 22 C 7.094883 5.400982 5.045197 1.299417 8.868892 23 C 9.193703 7.249594 7.171328 2.302876 7.768670 24 C 9.314379 7.569973 7.251483 1.377433 6.860548 25 C 10.644434 8.982381 8.577655 2.458511 5.386119 26 C 11.821603 10.044107 9.749267 3.742904 4.830241 27 C 13.055972 11.343873 10.980783 4.878595 3.510956 28 C 13.235060 11.692627 11.180296 5.072463 2.591180 29 C 12.203666 10.803631 10.183108 4.220332 3.500982 30 C 10.876904 9.431785 8.844947 2.835911 4.823876 31 C 14.593533 13.096881 12.547770 6.472459 1.157552 32 H 2.150498 2.100111 3.132761 8.590276 16.195684 33 H 2.149558 3.226563 2.128606 7.348302 14.513294 34 H 5.908719 4.272340 4.498968 4.118565 11.222342 35 H 7.511425 6.996141 6.626318 5.547692 10.998046 36 H 6.047388 4.893707 4.043824 2.563107 9.695569 37 H 10.047353 8.020348 8.058217 3.346141 7.739934 38 H 11.862836 9.960467 9.806347 4.102606 5.632694 39 H 13.964332 12.181518 11.886753 5.843168 3.497669 40 H 12.521272 11.276008 10.551091 4.848684 3.479963 41 H 10.101336 8.804544 8.111942 2.457987 5.638333 42 H 3.931196 3.308264 2.067704 4.946832 12.108129 43 H 4.150702 2.788891 2.084323 5.070609 12.363390 11 12 13 14 15 11 C 0.000000 12 C 2.092886 0.000000 13 C 3.482917 2.536834 0.000000 14 C 4.070222 3.615012 1.515552 0.000000 15 C 4.717292 4.151701 2.692174 1.564962 0.000000 16 C 5.123834 5.075708 3.901389 2.591961 1.480185 17 C 5.859467 5.773699 4.990912 3.822560 2.450160 18 C 6.425937 5.910809 5.306145 4.369087 2.817479 19 C 5.890678 4.992405 4.503880 3.881466 2.434174 20 C 4.939054 3.933480 3.175297 2.672364 1.469648 21 C 5.500217 4.803135 2.591762 1.468435 1.580298 22 C 6.624773 6.180064 3.868789 2.618042 2.687969 23 C 8.508048 8.401886 6.064254 4.790820 4.901545 24 C 8.811564 8.384741 6.020684 4.834098 4.743611 25 C 10.213225 9.655810 7.295738 6.185637 5.977101 26 C 11.295832 10.882359 8.490695 7.339351 7.190281 27 C 12.588039 12.072143 9.688473 8.585430 8.363948 28 C 12.904215 12.174907 9.852464 8.844749 8.513297 29 C 11.977392 11.100038 8.851101 7.921819 7.524304 30 C 10.613537 9.797649 7.525342 6.553777 6.197704 31 C 14.300273 13.509621 11.208490 10.237103 9.868893 32 H 1.080621 3.137322 4.465919 4.890376 5.494346 33 H 3.150946 1.079929 2.877166 4.060202 4.445906 34 H 5.192839 5.492309 4.175641 2.768516 2.219809 35 H 7.485736 6.959437 6.346168 5.374302 3.812257 36 H 5.972000 4.903518 2.748109 2.176594 2.209729 37 H 9.273984 9.319719 7.002717 5.729788 5.879724 38 H 11.222860 11.003683 8.608067 7.403936 7.362013 39 H 13.436493 13.012863 10.610711 9.482017 9.298289 40 H 12.405978 11.373009 9.221081 8.394145 7.922945 41 H 9.941145 8.982624 6.797947 5.920844 5.497970 42 H 4.146510 2.664135 1.085311 2.173138 2.900487 43 H 3.899438 3.174414 1.092861 2.118722 3.555234 16 17 18 19 20 16 C 0.000000 17 C 1.343535 0.000000 18 C 2.413159 1.447568 0.000000 19 C 2.768658 2.374899 1.347649 0.000000 20 C 2.436207 2.723114 2.347519 1.333042 0.000000 21 C 2.639041 3.734462 4.069273 3.647939 2.648067 22 C 3.117356 4.165029 4.689740 4.615317 3.880139 23 C 4.780678 5.649598 6.390480 6.674243 6.155711 24 C 4.862900 5.613030 6.052336 6.214845 5.775768 25 C 6.110083 6.685048 6.936794 7.119094 6.831079 26 C 7.166852 7.717909 8.079987 8.383303 8.126434 27 C 8.371148 8.819762 9.048498 9.347632 9.182778 28 C 8.662074 9.021623 9.027107 9.222554 9.134508 29 C 7.818657 8.163215 8.026060 8.096030 8.010231 30 C 6.515108 6.960856 6.920922 6.967147 6.779777 31 C 10.021682 10.309234 10.231010 10.428710 10.410263 32 H 5.667590 6.335305 7.027471 6.642735 5.791280 33 H 5.538181 6.143423 6.033194 4.940496 3.936401 34 H 1.081368 2.107994 3.396881 3.849787 3.425505 35 H 3.308556 2.184428 1.088406 2.159902 3.325960 36 H 3.477612 4.386731 4.385440 3.709025 2.720018 37 H 5.613761 6.432150 7.260609 7.646355 7.167538 38 H 7.209083 7.825070 8.369474 8.749831 8.438316 39 H 9.222811 9.666217 9.966081 10.330286 10.172273 40 H 8.317279 8.581108 8.265851 8.243253 8.226988 41 H 5.980969 6.412867 6.228331 6.127791 5.928525 42 H 4.302413 5.234696 5.253916 4.244776 2.945524 43 H 4.686013 5.877842 6.287586 5.533851 4.204911 21 22 23 24 25 21 C 0.000000 22 C 1.477187 0.000000 23 C 3.889757 2.424377 0.000000 24 C 3.614959 2.219687 1.365232 0.000000 25 C 4.863668 3.588500 2.539153 1.474623 0.000000 26 C 6.102183 4.727327 3.024168 2.507737 1.399455 27 C 7.282728 5.975964 4.406683 3.777247 2.420180 28 C 7.446930 6.307524 5.211790 4.269459 2.794957 29 C 6.478203 5.513265 4.953776 3.762490 2.420208 30 C 5.119518 4.128911 3.772544 2.484236 1.398273 31 C 8.822509 7.723467 6.621871 5.703130 4.228640 32 H 6.330519 7.343897 9.056545 9.482175 10.914582 33 H 5.016439 6.463370 8.791837 8.612094 9.787283 34 H 2.959408 3.084158 4.331929 4.713127 6.050103 35 H 4.908385 5.341926 6.804578 6.382108 7.085200 36 H 1.084736 2.124753 4.474291 3.905036 4.936033 37 H 4.931267 3.482429 1.079530 2.209246 2.945449 38 H 6.306367 4.852694 2.724922 2.737259 2.160530 39 H 8.227955 6.869740 5.064908 4.650433 3.402188 40 H 6.931455 6.144586 5.894478 4.629174 3.402275 41 H 4.457756 3.726864 4.038969 2.673954 2.143429 42 H 2.755532 4.144746 6.473484 6.201317 7.343733 43 H 3.055142 4.071298 6.037256 6.082132 7.352591 26 27 28 29 30 26 C 0.000000 27 C 1.383516 0.000000 28 C 2.406302 1.398366 0.000000 29 C 2.783335 2.420906 1.397414 0.000000 30 C 2.408568 2.783181 2.406285 1.384594 0.000000 31 C 3.716977 2.452352 1.433683 2.452519 3.717846 32 H 11.931803 13.252894 13.646106 12.776179 11.401582 33 H 11.073787 12.193563 12.174645 11.024296 9.777510 34 H 6.964259 8.240640 8.702353 7.998836 6.676512 35 H 8.166296 9.020814 8.928899 7.957141 6.978788 36 H 6.265107 7.324396 7.300904 6.203572 4.914823 37 H 2.913369 4.249019 5.290459 5.315722 4.316308 38 H 1.083641 2.128638 3.381930 3.866896 3.397045 39 H 2.144487 1.083660 2.155161 3.402752 3.866837 40 H 3.867074 3.402857 2.154177 1.083743 2.145828 41 H 3.386796 3.865728 3.390355 2.143788 1.082591 42 H 8.621033 9.729087 9.738471 8.634650 7.369683 43 H 8.472916 9.678234 9.905670 8.973912 7.661959 31 32 33 34 35 31 C 0.000000 32 H 15.056455 0.000000 33 H 13.460721 4.166497 0.000000 34 H 10.092791 5.603365 6.100271 0.000000 35 H 10.046789 8.055172 7.027235 4.190468 0.000000 36 H 8.614906 6.898967 4.885345 3.968010 5.157380 37 H 6.629781 9.743488 9.764615 5.038621 7.618945 38 H 4.579092 11.781122 11.294857 6.846469 8.509600 39 H 2.673580 14.059213 13.174807 9.012419 9.915221 40 H 2.673956 13.252625 11.197368 8.616798 8.139062 41 H 4.593568 10.780414 8.888982 6.289317 6.333980 42 H 11.040517 5.196579 2.571592 4.787188 6.239622 43 H 11.260243 4.805897 3.533169 4.774309 7.311281 36 37 38 39 40 36 H 0.000000 37 H 5.545152 0.000000 38 H 6.627382 2.245400 0.000000 39 H 8.326957 4.695394 2.450798 0.000000 40 H 6.513156 6.337178 4.950616 4.297841 0.000000 41 H 4.098992 4.790228 4.289748 4.949387 2.475057 42 H 2.490809 7.476209 8.869647 10.704176 8.882651 43 H 3.188930 6.910241 8.533216 10.559551 9.390694 41 42 43 41 H 0.000000 42 H 6.535005 0.000000 43 H 7.011727 1.774619 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3198310 0.0637894 0.0616518 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4966904105 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.024215 -0.014585 0.011285 Rot= 1.000000 0.000313 0.000037 -0.000731 Ang= 0.09 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 108. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2337 1824. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 108. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 1155 255. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11942857 A.U. after 11 cycles NFock= 11 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 0.000067394 0.000104654 -0.000019303 2 9 0.000504899 0.000253879 0.000080966 3 9 0.000632741 0.000071734 0.000004503 4 8 0.000066192 -0.000128445 0.000217300 5 1 -0.000034969 0.000193601 -0.000121304 6 7 0.000122614 0.000051712 0.000615045 7 7 0.000040986 -0.000313763 0.000057004 8 7 -0.000084931 0.000101983 0.000383143 9 7 0.000073622 -0.000062062 -0.000273427 10 7 -0.000223018 -0.000478340 0.000078828 11 6 -0.000091662 0.000136619 -0.000056313 12 6 0.000136694 0.000031244 -0.000970579 13 6 0.000223252 -0.000010822 -0.000356562 14 6 -0.000192295 0.000086172 0.000125332 15 6 -0.000072671 0.000077245 -0.000045343 16 6 0.000418571 -0.000097069 0.000114297 17 6 -0.000896010 -0.000139052 -0.000244778 18 6 0.000117287 -0.000069260 0.000099681 19 6 0.000218329 -0.000167152 -0.000232304 20 6 -0.000795026 0.000066999 0.000291480 21 6 -0.000020482 -0.000174469 -0.000128542 22 6 -0.000043645 0.000320271 0.000103691 23 6 -0.000046660 -0.000177379 0.000049152 24 6 -0.000091011 -0.000121278 0.000043236 25 6 -0.000079751 -0.000239234 0.000007107 26 6 -0.000080641 -0.000022185 0.000151953 27 6 0.000095569 -0.000150592 -0.000327336 28 6 -0.000259937 -0.000441530 0.000176393 29 6 0.000056156 -0.000094969 -0.000198608 30 6 0.000051048 0.000421344 0.000249103 31 6 0.000483038 0.000991870 -0.000207579 32 1 0.000009286 -0.000005584 0.000032016 33 1 -0.000062997 -0.000005203 0.000006189 34 1 -0.000030674 0.000037168 0.000086583 35 1 -0.000071513 -0.000016342 0.000044160 36 1 0.000047576 -0.000085765 -0.000013144 37 1 -0.000022279 0.000045928 0.000099844 38 1 -0.000008881 -0.000017744 -0.000024497 39 1 -0.000022190 -0.000023916 0.000015861 40 1 0.000008739 0.000064707 0.000022749 41 1 -0.000020927 -0.000032989 0.000024603 42 1 0.000057287 0.000031335 0.000042449 43 1 -0.000179111 -0.000013323 -0.000003054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000991870 RMS 0.000241111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001156764 RMS 0.000140204 Search for a local minimum. Step number 6 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.30D-05 DEPred=-3.57D-05 R= 6.44D-01 TightC=F SS= 1.41D+00 RLast= 7.35D-02 DXNew= 5.0454D-01 2.2040D-01 Trust test= 6.44D-01 RLast= 7.35D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00262 0.01019 0.01041 0.01102 0.01176 Eigenvalues --- 0.01440 0.01582 0.01617 0.01636 0.01658 Eigenvalues --- 0.01751 0.01803 0.01859 0.01975 0.02047 Eigenvalues --- 0.02115 0.02123 0.02136 0.02173 0.02178 Eigenvalues --- 0.02208 0.02209 0.02231 0.02235 0.02240 Eigenvalues --- 0.02260 0.02340 0.02398 0.02481 0.02499 Eigenvalues --- 0.02537 0.02555 0.02585 0.02671 0.02837 Eigenvalues --- 0.03080 0.04343 0.04802 0.05427 0.05687 Eigenvalues --- 0.06489 0.09150 0.09268 0.10963 0.12475 Eigenvalues --- 0.12900 0.15796 0.15940 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16049 Eigenvalues --- 0.16266 0.17561 0.17952 0.20375 0.20863 Eigenvalues --- 0.22006 0.22709 0.22939 0.23183 0.23481 Eigenvalues --- 0.23720 0.23993 0.24194 0.24501 0.24611 Eigenvalues --- 0.24858 0.24981 0.24997 0.25000 0.25776 Eigenvalues --- 0.29099 0.29978 0.30401 0.30535 0.31288 Eigenvalues --- 0.33034 0.33229 0.33382 0.34491 0.34926 Eigenvalues --- 0.34997 0.35242 0.35254 0.35367 0.35425 Eigenvalues --- 0.35475 0.35479 0.35625 0.35654 0.35799 Eigenvalues --- 0.35915 0.35993 0.36017 0.39472 0.40340 Eigenvalues --- 0.41317 0.42129 0.42743 0.45982 0.46291 Eigenvalues --- 0.47064 0.47672 0.48066 0.48542 0.49017 Eigenvalues --- 0.50072 0.50862 0.51533 0.52111 0.54120 Eigenvalues --- 0.54813 0.55870 0.57672 0.58606 0.59898 Eigenvalues --- 0.62493 0.64938 1.32251 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-6.64272579D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.57252 1.17992 -0.30085 -0.19035 -0.26124 Iteration 1 RMS(Cart)= 0.00503664 RMS(Int)= 0.00002496 Iteration 2 RMS(Cart)= 0.00002456 RMS(Int)= 0.00000926 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29496 0.00002 -0.00016 0.00003 -0.00014 3.29482 R2 3.24073 0.00003 -0.00044 0.00053 0.00009 3.24082 R3 2.54259 -0.00056 0.00140 -0.00163 -0.00023 2.54236 R4 2.55525 0.00059 -0.00140 0.00183 0.00043 2.55567 R5 1.85444 0.00006 -0.00065 0.00097 0.00032 1.85476 R6 2.60686 -0.00008 -0.00017 -0.00030 -0.00047 2.60639 R7 2.55831 -0.00003 0.00032 -0.00051 -0.00019 2.55812 R8 2.49820 -0.00054 0.00079 -0.00109 -0.00030 2.49790 R9 2.55986 0.00014 -0.00122 0.00136 0.00014 2.56000 R10 2.49275 -0.00003 0.00002 0.00003 0.00005 2.49280 R11 2.53017 0.00042 -0.00076 0.00101 0.00025 2.53042 R12 2.74778 -0.00006 0.00104 -0.00129 -0.00025 2.74753 R13 2.45554 -0.00021 0.00050 -0.00066 -0.00016 2.45538 R14 2.60297 0.00022 -0.00026 0.00021 -0.00005 2.60292 R15 2.18746 -0.00006 0.00158 -0.00221 -0.00063 2.18683 R16 2.04208 -0.00002 -0.00025 0.00029 0.00004 2.04212 R17 2.04077 -0.00003 -0.00020 0.00025 0.00005 2.04083 R18 2.86398 0.00024 0.00015 -0.00012 0.00003 2.86401 R19 2.05094 0.00006 -0.00000 0.00004 0.00004 2.05098 R20 2.06521 -0.00010 -0.00025 0.00035 0.00010 2.06531 R21 2.95735 -0.00002 0.00248 -0.00154 0.00094 2.95829 R22 2.77494 -0.00006 -0.00087 0.00043 -0.00046 2.77448 R23 2.79714 -0.00012 -0.00095 0.00026 -0.00070 2.79644 R24 2.77723 -0.00013 -0.00153 0.00077 -0.00075 2.77648 R25 2.98633 -0.00014 0.00062 0.00035 0.00097 2.98730 R26 2.53891 0.00027 -0.00021 0.00049 0.00027 2.53918 R27 2.04349 -0.00002 -0.00014 0.00014 -0.00000 2.04349 R28 2.73551 -0.00003 -0.00083 -0.00002 -0.00086 2.73465 R29 2.54669 0.00009 0.00146 -0.00070 0.00077 2.54745 R30 2.05679 0.00006 -0.00015 0.00031 0.00017 2.05695 R31 2.51908 -0.00022 0.00174 -0.00114 0.00061 2.51969 R32 2.79148 -0.00003 -0.00019 0.00018 -0.00002 2.79146 R33 2.04985 -0.00004 -0.00015 0.00020 0.00004 2.04990 R34 2.57991 -0.00004 0.00021 -0.00020 0.00001 2.57993 R35 2.04002 0.00002 -0.00025 0.00033 0.00008 2.04010 R36 2.78663 -0.00004 0.00022 -0.00027 -0.00005 2.78658 R37 2.64459 -0.00001 0.00025 -0.00035 -0.00011 2.64448 R38 2.64235 0.00029 -0.00021 0.00024 0.00003 2.64239 R39 2.61447 -0.00021 0.00028 -0.00037 -0.00009 2.61438 R40 2.04778 0.00002 -0.00035 0.00048 0.00012 2.04791 R41 2.64253 0.00017 -0.00005 0.00008 0.00003 2.64256 R42 2.04782 0.00003 -0.00023 0.00031 0.00008 2.04790 R43 2.64073 0.00001 0.00004 -0.00010 -0.00006 2.64067 R44 2.70927 0.00002 -0.00025 0.00037 0.00011 2.70938 R45 2.61650 -0.00027 0.00030 -0.00037 -0.00007 2.61643 R46 2.04798 0.00007 -0.00028 0.00037 0.00009 2.04807 R47 2.04580 -0.00004 -0.00006 0.00009 0.00003 2.04583 A1 1.55348 0.00012 -0.00046 0.00051 0.00005 1.55353 A2 1.86990 -0.00034 -0.00042 -0.00024 -0.00066 1.86925 A3 1.79612 0.00019 -0.00261 0.00303 0.00042 1.79654 A4 1.79623 -0.00010 -0.00135 0.00141 0.00006 1.79629 A5 1.90825 -0.00007 0.00062 -0.00066 -0.00005 1.90820 A6 2.09721 -0.00039 0.00070 -0.00099 -0.00029 2.09692 A7 2.27758 0.00046 -0.00131 0.00166 0.00035 2.27793 A8 1.95483 0.00002 -0.00062 0.00072 0.00010 1.95493 A9 1.99794 0.00004 0.00219 -0.00241 -0.00022 1.99772 A10 2.15927 0.00000 -0.00100 0.00109 0.00009 2.15935 A11 2.12597 -0.00004 -0.00118 0.00132 0.00014 2.12611 A12 1.92620 -0.00005 0.00115 -0.00137 -0.00021 1.92599 A13 2.21146 0.00004 -0.00070 0.00066 -0.00004 2.21141 A14 2.14553 0.00001 -0.00045 0.00070 0.00026 2.14578 A15 1.93173 -0.00006 0.00208 -0.00266 -0.00058 1.93115 A16 1.88758 0.00014 -0.00064 0.00123 0.00059 1.88818 A17 1.90276 -0.00006 0.00005 -0.00027 -0.00023 1.90253 A18 1.95982 0.00004 -0.00038 0.00051 0.00013 1.95995 A19 1.87674 -0.00009 -0.00016 -0.00008 -0.00024 1.87651 A20 1.90451 0.00002 -0.00097 0.00128 0.00031 1.90483 A21 1.97317 -0.00013 0.00139 -0.00170 -0.00031 1.97286 A22 2.00576 0.00004 0.00109 -0.00116 -0.00007 2.00568 A23 2.00654 -0.00007 -0.00161 0.00206 0.00045 2.00698 A24 2.12634 0.00005 -0.00147 0.00069 -0.00078 2.12556 A25 2.10442 0.00021 -0.00018 0.00097 0.00078 2.10521 A26 2.03597 -0.00006 0.00007 -0.00078 -0.00071 2.03526 A27 2.15384 -0.00001 0.00085 -0.00111 -0.00025 2.15359 A28 1.94351 0.00009 0.00033 0.00063 0.00094 1.94445 A29 2.07894 -0.00010 -0.00022 0.00008 -0.00014 2.07880 A30 2.10251 0.00001 -0.00071 0.00054 -0.00016 2.10235 A31 2.09980 -0.00000 -0.00031 -0.00012 -0.00048 2.09932 A32 2.08240 0.00001 0.00009 0.00030 0.00041 2.08281 A33 2.10090 -0.00001 0.00022 -0.00019 0.00006 2.10096 A34 2.10744 0.00017 -0.00112 0.00108 -0.00001 2.10742 A35 2.07194 0.00000 -0.00023 -0.00002 -0.00024 2.07170 A36 2.08786 -0.00017 0.00127 -0.00099 0.00025 2.08811 A37 2.02977 0.00008 0.00158 0.00026 0.00182 2.03159 A38 2.06392 -0.00009 -0.00059 -0.00024 -0.00083 2.06309 A39 2.17409 0.00001 -0.00098 0.00031 -0.00069 2.17340 A40 2.13381 -0.00001 -0.00313 0.00082 -0.00232 2.13149 A41 2.05686 -0.00020 -0.00073 -0.00005 -0.00079 2.05607 A42 2.11498 0.00017 -0.00130 0.00072 -0.00059 2.11439 A43 2.10303 0.00003 0.00246 -0.00078 0.00164 2.10468 A44 2.18940 -0.00006 -0.00003 0.00006 0.00003 2.18942 A45 2.02740 -0.00001 -0.00053 0.00061 0.00009 2.02749 A46 2.14751 -0.00004 -0.00093 0.00041 -0.00053 2.14698 A47 1.93116 -0.00001 -0.00079 0.00043 -0.00036 1.93080 A48 1.93978 0.00006 0.00089 -0.00059 0.00029 1.94007 A49 1.98902 -0.00006 0.00064 -0.00067 -0.00003 1.98899 A50 2.19593 -0.00019 -0.00060 0.00048 -0.00011 2.19582 A51 2.09798 0.00024 -0.00006 0.00019 0.00013 2.09811 A52 1.93412 -0.00016 0.00049 -0.00059 -0.00010 1.93402 A53 2.09909 0.00019 -0.00122 0.00147 0.00024 2.09933 A54 2.24996 -0.00003 0.00074 -0.00088 -0.00014 2.24982 A55 1.99326 0.00007 -0.00003 0.00001 -0.00002 1.99324 A56 2.07777 0.00002 0.00008 -0.00010 -0.00003 2.07775 A57 2.21215 -0.00009 -0.00005 0.00009 0.00004 2.21219 A58 2.12035 -0.00008 -0.00008 0.00012 0.00004 2.12039 A59 2.08875 0.00001 0.00009 -0.00014 -0.00005 2.08871 A60 2.07408 0.00007 -0.00001 0.00002 0.00001 2.07409 A61 2.10892 -0.00008 -0.00003 -0.00001 -0.00004 2.10888 A62 2.10150 0.00002 0.00033 -0.00042 -0.00009 2.10141 A63 2.07276 0.00006 -0.00030 0.00043 0.00013 2.07289 A64 2.09025 0.00003 -0.00031 0.00047 0.00015 2.09040 A65 2.09869 -0.00002 -0.00028 0.00035 0.00006 2.09875 A66 2.09425 -0.00001 0.00060 -0.00081 -0.00022 2.09403 A67 2.09395 0.00003 0.00062 -0.00084 -0.00023 2.09373 A68 2.09392 0.00020 -0.00001 0.00033 0.00032 2.09424 A69 2.09531 -0.00024 -0.00061 0.00051 -0.00009 2.09522 A70 2.09007 -0.00001 -0.00060 0.00078 0.00017 2.09025 A71 2.09393 -0.00000 0.00070 -0.00093 -0.00023 2.09370 A72 2.09918 0.00002 -0.00010 0.00015 0.00005 2.09924 A73 2.10910 -0.00004 0.00034 -0.00041 -0.00007 2.10902 A74 2.07670 0.00001 0.00044 -0.00055 -0.00011 2.07658 A75 2.09739 0.00003 -0.00078 0.00096 0.00019 2.09758 A76 3.15472 -0.00116 -0.01133 -0.00648 -0.01781 3.13691 A77 3.14246 -0.00004 -0.00044 -0.00013 -0.00057 3.14189 D1 0.00943 -0.00000 -0.00102 0.00134 0.00032 0.00974 D2 3.12668 -0.00002 -0.00157 0.00125 -0.00032 3.12635 D3 -0.00853 0.00001 0.00150 -0.00177 -0.00027 -0.00880 D4 3.13756 0.00001 0.00048 -0.00045 0.00003 3.13759 D5 -0.81692 -0.00003 -0.00271 0.00044 -0.00226 -0.81919 D6 1.73259 -0.00007 -0.00175 -0.00250 -0.00425 1.72834 D7 2.95482 -0.00013 -0.00209 -0.00173 -0.00382 2.95100 D8 -0.00702 -0.00007 -0.00116 0.00079 -0.00037 -0.00739 D9 3.13387 0.00001 -0.00035 0.00049 0.00014 3.13401 D10 0.00689 0.00004 0.00078 -0.00055 0.00023 0.00712 D11 -3.13359 0.00004 -0.00242 0.00325 0.00083 -3.13275 D12 0.00038 -0.00004 -0.00047 0.00029 -0.00018 0.00020 D13 3.12574 0.00002 -0.00034 0.00099 0.00065 3.12639 D14 0.00421 0.00007 0.00103 -0.00069 0.00034 0.00455 D15 -3.13669 -0.00001 0.00024 -0.00040 -0.00016 -3.13685 D16 -0.00484 -0.00001 -0.00022 0.00019 -0.00004 -0.00487 D17 3.13569 -0.00000 0.00283 -0.00344 -0.00061 3.13508 D18 -3.12797 -0.00006 -0.00040 -0.00057 -0.00097 -3.12894 D19 0.01256 -0.00006 0.00266 -0.00420 -0.00154 0.01101 D20 -0.85579 0.00002 0.00566 -0.00486 0.00079 -0.85500 D21 -3.00940 -0.00009 0.00522 -0.00462 0.00060 -3.00880 D22 1.20504 -0.00016 0.00672 -0.00670 0.00002 1.20506 D23 2.26566 0.00009 0.00584 -0.00403 0.00181 2.26747 D24 0.11205 -0.00002 0.00541 -0.00378 0.00162 0.11367 D25 -1.95670 -0.00009 0.00690 -0.00586 0.00104 -1.95566 D26 -0.00755 0.00000 0.00024 -0.00051 -0.00027 -0.00782 D27 -3.12630 0.00002 0.00077 -0.00043 0.00033 -3.12597 D28 0.00073 0.00000 0.00097 -0.00092 0.00006 0.00079 D29 -3.13966 -0.00001 0.00032 -0.00034 -0.00002 -3.13967 D30 1.14968 -0.00020 0.00017 -0.00430 -0.00413 1.14555 D31 -1.35377 -0.00015 -0.00193 -0.00034 -0.00227 -1.35604 D32 -2.66125 -0.00022 -0.00101 -0.00164 -0.00264 -2.66389 D33 -3.02218 -0.00003 0.00056 -0.00424 -0.00369 -3.02587 D34 0.75755 0.00002 -0.00154 -0.00029 -0.00183 0.75572 D35 -0.54993 -0.00005 -0.00062 -0.00159 -0.00220 -0.55213 D36 -0.92695 -0.00005 -0.00097 -0.00240 -0.00338 -0.93032 D37 2.85279 0.00001 -0.00306 0.00155 -0.00152 2.85127 D38 1.54531 -0.00007 -0.00215 0.00025 -0.00189 1.54342 D39 -0.03407 -0.00003 -0.00179 0.00238 0.00058 -0.03349 D40 -2.56471 -0.00009 -0.00418 0.00448 0.00031 -2.56440 D41 2.45850 -0.00014 0.00042 -0.00180 -0.00139 2.45711 D42 -0.07214 -0.00020 -0.00197 0.00030 -0.00166 -0.07380 D43 0.09920 -0.00007 -0.00249 0.00212 -0.00037 0.09883 D44 2.67263 -0.00008 -0.00158 0.00213 0.00055 2.67319 D45 -2.36115 -0.00003 -0.00238 0.00076 -0.00161 -2.36276 D46 0.21228 -0.00004 -0.00147 0.00078 -0.00069 0.21159 D47 -2.87428 0.00002 0.00000 0.00295 0.00296 -2.87132 D48 0.28198 0.00003 -0.00029 0.00364 0.00335 0.28533 D49 -0.27274 0.00005 0.00231 0.00056 0.00287 -0.26987 D50 2.88352 0.00005 0.00202 0.00125 0.00326 2.88678 D51 2.29695 0.00007 0.00109 0.00278 0.00387 2.30082 D52 -0.82997 0.00007 0.00080 0.00347 0.00426 -0.82571 D53 0.06340 -0.00010 -0.00204 -0.00319 -0.00523 0.05817 D54 3.06847 -0.00005 0.00088 -0.00404 -0.00314 3.06532 D55 -2.49524 -0.00011 -0.00422 -0.00079 -0.00501 -2.50025 D56 0.50982 -0.00006 -0.00129 -0.00164 -0.00292 0.50691 D57 1.22701 -0.00009 -0.00317 -0.00287 -0.00604 1.22098 D58 -2.05110 -0.00004 -0.00025 -0.00371 -0.00395 -2.05505 D59 -0.20628 0.00003 -0.00085 -0.00049 -0.00133 -0.20761 D60 -2.55937 -0.00002 -0.00018 -0.00054 -0.00072 -2.56009 D61 2.31067 0.00007 -0.00182 0.00194 0.00012 2.31079 D62 -0.04242 0.00002 -0.00115 0.00189 0.00073 -0.04169 D63 3.13588 -0.00002 0.00099 -0.00125 -0.00030 3.13558 D64 -0.19911 0.00001 0.00048 -0.00082 -0.00037 -0.19948 D65 -0.02054 -0.00003 0.00128 -0.00194 -0.00068 -0.02123 D66 2.92766 0.00000 0.00077 -0.00152 -0.00076 2.92690 D67 -2.84531 0.00003 -0.00423 0.00263 -0.00163 -2.84694 D68 0.47530 0.00002 -0.00402 0.00069 -0.00334 0.47196 D69 0.48575 -0.00002 -0.00363 0.00209 -0.00158 0.48417 D70 -2.47683 -0.00003 -0.00342 0.00015 -0.00329 -2.48012 D71 -0.25392 -0.00007 0.00459 -0.00324 0.00133 -0.25260 D72 2.69603 -0.00006 0.00445 -0.00123 0.00317 2.69920 D73 2.74642 0.00010 0.00109 0.00212 0.00322 2.74964 D74 -0.25404 0.00008 -0.00201 0.00307 0.00106 -0.25298 D75 -0.10030 0.00002 0.00291 0.00122 0.00414 -0.09616 D76 3.01555 -0.00000 0.00233 0.00112 0.00346 3.01901 D77 1.23582 0.00001 0.00373 0.00045 0.00417 1.23999 D78 -1.93152 -0.00001 0.00315 0.00034 0.00349 -1.92802 D79 -2.69761 0.00004 0.00242 0.00089 0.00331 -2.69430 D80 0.41825 0.00002 0.00184 0.00079 0.00263 0.42088 D81 0.00638 -0.00001 -0.00173 0.00191 0.00018 0.00656 D82 -3.13653 0.00000 -0.00101 0.00128 0.00026 -3.13627 D83 -3.14021 -0.00001 -0.00059 0.00045 -0.00015 -3.14036 D84 0.00007 0.00000 0.00012 -0.00019 -0.00007 0.00000 D85 -3.11532 -0.00002 -0.00062 -0.00175 -0.00238 -3.11769 D86 0.02645 -0.00002 -0.00077 -0.00160 -0.00237 0.02408 D87 0.02764 -0.00003 -0.00137 -0.00109 -0.00246 0.02518 D88 -3.11378 -0.00003 -0.00151 -0.00094 -0.00245 -3.11623 D89 -3.13984 -0.00000 -0.00003 -0.00012 -0.00015 -3.13999 D90 0.00361 -0.00001 -0.00006 -0.00022 -0.00028 0.00334 D91 0.00159 -0.00000 0.00011 -0.00028 -0.00016 0.00143 D92 -3.13815 -0.00001 0.00008 -0.00037 -0.00029 -3.13844 D93 3.14040 0.00000 0.00002 0.00010 0.00012 3.14052 D94 -0.00114 0.00000 0.00004 0.00008 0.00012 -0.00102 D95 -0.00103 0.00000 -0.00012 0.00025 0.00013 -0.00090 D96 3.14062 -0.00000 -0.00010 0.00023 0.00013 3.14075 D97 -0.00099 -0.00000 -0.00003 0.00011 0.00008 -0.00092 D98 -3.14155 -0.00000 -0.00002 0.00002 0.00000 -3.14155 D99 3.13878 0.00000 -0.00000 0.00020 0.00020 3.13898 D100 -0.00178 0.00000 0.00001 0.00012 0.00013 -0.00166 D101 -0.00019 0.00000 -0.00004 0.00009 0.00005 -0.00014 D102 -3.14131 0.00001 -0.00010 0.00016 0.00006 -3.14125 D103 3.14037 0.00000 -0.00005 0.00018 0.00012 3.14049 D104 -0.00075 0.00001 -0.00011 0.00025 0.00014 -0.00061 D105 0.00075 -0.00000 0.00004 -0.00012 -0.00008 0.00066 D106 -3.14121 -0.00000 0.00009 -0.00015 -0.00006 -3.14126 D107 -3.14132 -0.00001 0.00009 -0.00019 -0.00010 -3.14142 D108 -0.00009 -0.00000 0.00015 -0.00022 -0.00007 -0.00016 D109 -0.00013 -0.00000 0.00005 -0.00005 -0.00001 -0.00014 D110 3.14141 0.00000 0.00003 -0.00004 -0.00001 3.14140 D111 -3.14136 -0.00000 -0.00001 -0.00002 -0.00003 -3.14139 D112 0.00018 0.00000 -0.00003 -0.00001 -0.00003 0.00015 Item Value Threshold Converged? Maximum Force 0.001157 0.000002 NO RMS Force 0.000140 0.000001 NO Maximum Displacement 0.030501 0.000006 NO RMS Displacement 0.005036 0.000004 NO Predicted change in Energy=-2.205833D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.718984 5.278514 7.310983 2 9 0 -1.133745 7.893568 3.792882 3 9 0 3.824802 9.711614 3.928688 4 8 0 3.137886 5.675408 4.872635 5 1 0 3.372993 5.429738 3.951926 6 7 0 5.341918 7.395544 0.973152 7 7 0 4.490859 6.003168 2.518604 8 7 0 5.002880 7.108218 3.111811 9 7 0 2.016249 7.545666 8.468530 10 7 0 -0.447052 9.371896 15.436051 11 6 0 4.715521 6.225042 1.237820 12 6 0 5.500528 7.924405 2.174147 13 6 0 4.933205 7.260286 4.556085 14 6 0 3.528844 6.985411 5.055248 15 6 0 2.382093 8.041701 4.914269 16 6 0 1.041789 7.522124 4.562880 17 6 0 0.085828 8.356863 4.121504 18 6 0 0.281663 9.787036 4.223434 19 6 0 1.558065 10.220217 4.203335 20 6 0 2.589947 9.394423 4.379822 21 6 0 3.037005 7.613453 6.287827 22 6 0 2.285556 6.926759 7.358262 23 6 0 1.077564 5.485083 8.888013 24 6 0 1.328857 6.743926 9.352813 25 6 0 0.941279 7.293610 10.665086 26 6 0 0.266992 6.515848 11.613107 27 6 0 -0.091851 7.046100 12.839506 28 6 0 0.222228 8.375201 13.140027 29 6 0 0.896430 9.162115 12.202534 30 6 0 1.250025 8.620970 10.978146 31 6 0 -0.147039 8.929407 14.409719 32 1 0 4.416732 5.518921 0.476302 33 1 0 5.958401 8.874708 2.405633 34 1 0 0.835664 6.466875 4.678280 35 1 0 -0.576339 10.407024 4.476941 36 1 0 3.643312 8.418297 6.689470 37 1 0 0.561715 4.672320 9.376678 38 1 0 0.017695 5.483324 11.398246 39 1 0 -0.613801 6.435271 13.566738 40 1 0 1.140112 10.192120 12.435591 41 1 0 1.772330 9.224530 10.246745 42 1 0 5.271429 8.260311 4.808081 43 1 0 5.597447 6.528978 5.023450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.230067 0.000000 3 F 5.960433 5.283079 0.000000 4 O 2.848922 4.932842 4.201648 0.000000 5 H 3.747250 5.138720 4.305710 0.981495 0.000000 6 N 7.601025 7.080474 4.049817 4.798186 4.076047 7 N 5.583486 6.069066 4.023001 2.734853 1.906006 8 N 5.636030 6.224050 2.972008 2.937966 2.485884 9 N 2.562861 5.648467 5.345311 4.205520 5.168909 10 N 9.352230 11.756716 12.279395 11.751663 12.728648 11 C 6.838016 6.597441 4.493366 4.000363 3.130697 12 C 6.905643 6.828971 3.013402 4.233427 3.729648 13 C 4.674196 6.147472 2.762461 2.415619 2.479956 14 C 3.358189 4.915085 2.964610 1.379240 1.913565 15 C 3.717412 3.693314 2.416896 2.484411 2.954714 16 C 3.611710 2.337481 3.597391 2.810681 3.191529 17 C 4.724003 1.345360 3.981514 4.131520 4.404801 18 C 5.650276 2.402910 3.556177 5.048263 5.349400 19 C 5.839846 3.581565 2.339274 4.857889 5.128924 20 C 5.127474 4.057455 1.352405 3.791329 4.063864 21 C 2.869837 4.868097 3.253988 2.401867 3.215266 22 C 1.743545 5.033714 4.678319 2.910445 3.876431 23 C 1.714967 6.054011 7.071477 4.517125 5.443989 24 C 2.543364 6.188612 6.667686 4.948365 5.922429 25 C 3.989416 7.203670 7.716249 6.402824 7.379280 26 C 4.706117 8.063255 9.051034 7.374438 8.337899 27 C 6.080135 9.145772 10.091968 8.705231 9.675063 28 C 6.768124 9.457259 9.980646 9.172771 10.150088 29 C 6.299700 8.743744 8.793966 8.420729 9.388106 30 C 4.983976 7.605227 7.583787 7.036876 8.003669 31 C 8.197751 10.712786 11.235630 10.598832 11.575999 32 H 7.351769 6.888138 5.463335 4.581231 3.630056 33 H 7.414023 7.292848 2.751791 4.927162 4.576372 34 H 3.020527 2.588040 4.474949 2.442217 2.835716 35 H 6.293005 2.663851 4.489344 6.028286 6.375440 36 H 3.734643 5.611224 3.054100 3.328632 4.061860 37 H 2.444143 6.665568 8.106960 5.284813 6.156695 38 H 4.431934 8.060809 9.389717 7.235751 8.167531 39 H 6.776019 9.895718 11.105297 9.499473 10.457066 40 H 7.123217 9.227686 8.933412 9.032724 9.981915 41 H 4.918596 7.202019 6.660911 6.583470 7.522455 42 H 5.270247 6.495489 2.229874 3.352297 3.514144 43 H 4.673215 6.977488 3.803938 2.607828 2.702719 6 7 8 9 10 6 N 0.000000 7 N 2.247540 0.000000 8 N 2.184346 1.354693 0.000000 9 N 8.201420 6.626055 6.148639 0.000000 10 N 15.703299 14.233472 13.664293 7.612445 0.000000 11 C 1.353698 1.319132 2.091510 7.830279 15.431935 12 C 1.321832 2.197552 1.339041 7.204367 14.606405 13 C 3.608705 2.434614 1.453928 4.888486 12.319892 14 C 4.485416 2.885279 2.442296 3.775225 11.369438 15 C 4.970964 3.787046 3.314931 3.607307 10.976401 16 C 5.602970 4.287467 4.238768 4.025448 11.129428 17 C 6.201834 5.245328 5.172620 4.825059 11.372476 18 C 6.472229 5.911127 5.540908 5.104250 11.243938 19 C 5.721049 5.405840 4.768933 5.055199 11.441768 20 C 4.813966 4.310245 3.557645 4.523778 11.465778 21 C 5.797058 4.348994 3.769218 2.408734 9.945893 22 C 7.094416 5.398025 5.044713 1.299333 8.871106 23 C 9.191279 7.244886 7.169880 2.302846 7.765859 24 C 9.313860 7.566597 7.251294 1.377408 6.860456 25 C 10.644699 8.979417 8.578050 2.458446 5.385986 26 C 11.821056 10.040611 9.749439 3.742832 4.825119 27 C 13.055969 11.340633 10.981266 4.878431 3.503932 28 C 13.236457 11.690268 11.181458 5.072428 2.590958 29 C 12.205825 10.801729 10.184433 4.220153 3.507789 30 C 10.878656 9.429726 8.845991 2.835763 4.828756 31 C 14.595298 13.094716 12.549149 6.472425 1.157221 32 H 2.150475 2.100235 3.132944 8.587532 16.195552 33 H 2.149414 3.226792 2.128896 7.352934 14.528208 34 H 5.907346 4.270794 4.497871 4.113826 11.216690 35 H 7.508083 6.993248 6.623699 5.553526 11.008646 36 H 6.050420 4.893599 4.045291 2.563956 9.702737 37 H 10.044179 8.015142 8.056432 3.346120 7.734315 38 H 11.861135 9.956278 9.805985 4.102525 5.625020 39 H 13.963922 12.178076 11.887197 5.843105 3.485097 40 H 12.524517 11.274815 10.552929 4.848599 3.492079 41 H 10.103796 8.802939 8.113108 2.457668 5.645907 42 H 3.931853 3.308427 2.068035 4.950333 12.119835 43 H 4.149837 2.788417 2.084081 5.072199 12.370950 11 12 13 14 15 11 C 0.000000 12 C 2.093031 0.000000 13 C 3.482815 2.537034 0.000000 14 C 4.069290 3.615245 1.515569 0.000000 15 C 4.718200 4.152911 2.692039 1.565459 0.000000 16 C 5.121986 5.074271 3.900221 2.591511 1.479814 17 C 5.856138 5.770460 4.988829 3.821926 2.449620 18 C 6.423456 5.908090 5.303958 4.368662 2.816959 19 C 5.892812 4.993133 4.503021 3.882486 2.435238 20 C 4.943199 3.936679 3.174346 2.672278 1.469250 21 C 5.499788 4.804998 2.592148 1.468194 1.580812 22 C 6.622458 6.181132 3.869559 2.617839 2.688032 23 C 8.503395 8.401721 6.064892 4.790600 4.901911 24 C 8.808623 8.386276 6.022172 4.833976 4.742805 25 C 10.210783 9.658194 7.297704 6.185529 5.975574 26 C 11.292499 10.884296 8.492896 7.339324 7.188623 27 C 12.585073 12.074602 9.690827 8.585324 8.361878 28 C 12.902534 12.178432 9.854968 8.844709 8.511130 29 C 11.976510 11.103972 8.853287 7.921574 7.522056 30 C 10.612449 9.801142 7.527293 6.553532 6.195783 31 C 14.298846 13.513485 11.211109 10.237059 9.866515 32 H 1.080644 3.137458 4.465840 4.889344 5.495427 33 H 3.151074 1.079958 2.877817 4.061115 4.447149 34 H 5.191199 5.491452 4.175438 2.768431 2.219732 35 H 7.482289 6.956621 6.345337 5.375351 3.812916 36 H 5.973315 4.907273 2.748844 2.176453 2.209940 37 H 9.268552 9.319034 7.003257 5.729660 5.880442 38 H 11.218465 11.004742 8.610168 7.403921 7.360545 39 H 13.433097 13.015133 10.613284 9.482069 9.296301 40 H 12.406101 11.377742 9.223331 8.393956 7.920676 41 H 9.940827 8.986470 6.799485 5.920358 5.496017 42 H 4.147061 2.665132 1.085332 2.173261 2.899539 43 H 3.898867 3.174136 1.092913 2.118598 3.555101 16 17 18 19 20 16 C 0.000000 17 C 1.343675 0.000000 18 C 2.413056 1.447113 0.000000 19 C 2.770473 2.376188 1.348055 0.000000 20 C 2.436351 2.722842 2.346652 1.333365 0.000000 21 C 2.639066 3.735647 4.071621 3.650697 2.648056 22 C 3.116982 4.166606 4.692965 4.618406 3.879836 23 C 4.780962 5.652457 6.395198 6.678217 6.155813 24 C 4.861220 5.613669 6.055383 6.217255 5.774610 25 C 6.107311 6.684367 6.938815 7.120371 6.829061 26 C 7.163700 7.716622 8.081346 8.384148 8.124206 27 C 8.367454 8.817779 9.049251 9.347764 9.180028 28 C 8.658342 9.019573 9.027871 9.222419 9.131599 29 C 7.815051 8.161406 8.027111 8.095957 8.007296 30 C 6.512025 6.959787 6.922685 6.967821 6.777278 31 C 10.017685 10.306765 10.231311 10.428032 10.407025 32 H 5.665966 6.332310 7.025425 6.645671 5.796044 33 H 5.536810 6.139991 6.030099 4.940150 3.938783 34 H 1.081367 2.108152 3.396656 3.851625 3.425949 35 H 3.308832 2.183566 1.088494 2.159962 3.325681 36 H 3.477562 4.387929 4.388105 3.711609 2.719720 37 H 5.614669 6.435773 7.265994 7.650840 7.168023 38 H 7.206088 7.823863 8.370755 8.750865 8.436317 39 H 9.219094 9.664080 9.966620 10.330350 10.169563 40 H 8.313732 8.579262 8.266835 8.242907 8.223975 41 H 5.978144 6.412153 6.230472 6.128630 5.926057 42 H 4.300569 5.231746 5.250758 4.242171 2.942781 43 H 4.685347 5.876446 6.285899 5.533032 4.203581 21 22 23 24 25 21 C 0.000000 22 C 1.477178 0.000000 23 C 3.889773 2.424420 0.000000 24 C 3.614967 2.219670 1.365238 0.000000 25 C 4.863617 3.588418 2.539160 1.474595 0.000000 26 C 6.102156 4.727277 3.024176 2.507689 1.399399 27 C 7.282591 5.975813 4.406654 3.777135 2.420066 28 C 7.446870 6.307465 5.211910 4.269505 2.795032 29 C 6.477976 5.513026 4.953728 3.762384 2.420138 30 C 5.119324 4.128708 3.772557 2.484193 1.398290 31 C 8.822415 7.723417 6.622104 5.703236 4.228776 32 H 6.329655 7.340660 9.050308 9.477767 10.910528 33 H 5.019637 6.466285 8.793940 8.616045 9.792342 34 H 2.958240 3.081555 4.329466 4.708636 6.044542 35 H 4.913207 5.348336 6.813109 6.389224 7.091519 36 H 1.084758 2.124964 4.474416 3.905588 4.936743 37 H 4.931361 3.482546 1.079572 2.209214 2.945373 38 H 6.306351 4.852645 2.724810 2.737162 2.160478 39 H 8.227943 6.869716 5.064982 4.650414 3.402147 40 H 6.931287 6.144420 5.894525 4.629167 3.402291 41 H 4.457354 3.726458 4.038851 2.673795 2.143387 42 H 2.756941 4.146953 6.475820 6.204667 7.347736 43 H 3.054602 4.071633 6.037707 6.083621 7.354768 26 27 28 29 30 26 C 0.000000 27 C 1.383471 0.000000 28 C 2.406384 1.398381 0.000000 29 C 2.783226 2.420734 1.397382 0.000000 30 C 2.408541 2.783076 2.406346 1.384555 0.000000 31 C 3.717221 2.452644 1.433744 2.452478 3.717878 32 H 11.926551 13.247959 13.642658 12.773797 11.399099 33 H 11.078535 12.198978 12.181150 11.031112 9.783719 34 H 6.958276 8.234160 8.695928 7.992647 6.670841 35 H 8.171738 9.025687 8.933928 7.962639 6.985073 36 H 6.265863 7.325115 7.301737 6.204232 4.915449 37 H 2.913257 4.248901 5.290499 5.315614 4.316284 38 H 1.083706 2.128732 3.382098 3.866854 3.397049 39 H 2.144520 1.083702 2.155076 3.402577 3.866774 40 H 3.867014 3.402694 2.154051 1.083793 2.145866 41 H 3.386731 3.865635 3.390465 2.143876 1.082605 42 H 8.625307 9.733595 9.743149 8.638970 7.373701 43 H 8.475700 9.681232 9.908599 8.976202 7.663870 31 32 33 34 35 31 C 0.000000 32 H 15.053224 0.000000 33 H 13.467646 4.166578 0.000000 34 H 10.086162 5.601722 6.099592 0.000000 35 H 10.051255 8.051672 7.024324 4.190353 0.000000 36 H 8.615698 6.899856 4.890727 3.966840 5.162923 37 H 6.629980 9.736251 9.766256 5.036905 7.628198 38 H 4.579476 11.774619 11.298697 6.840642 8.514702 39 H 2.673798 14.053664 13.180097 9.005922 9.919709 40 H 2.673646 13.251401 11.204979 8.610808 8.144476 41 H 4.593629 10.778959 8.895427 6.284091 6.340754 42 H 11.045313 5.197118 2.573164 4.786363 6.238142 43 H 11.263357 4.805295 3.533512 4.774681 7.311192 36 37 38 39 40 36 H 0.000000 37 H 5.545238 0.000000 38 H 6.628102 2.245088 0.000000 39 H 8.327798 4.695364 2.450990 0.000000 40 H 6.513860 6.337167 4.950623 4.297629 0.000000 41 H 4.099365 4.790117 4.289676 4.949337 2.475273 42 H 2.493060 7.478446 8.873762 10.708911 8.886989 43 H 3.188070 6.910598 8.536102 10.562961 9.392884 41 42 43 41 H 0.000000 42 H 6.538538 0.000000 43 H 7.012869 1.774876 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200846 0.0637985 0.0616402 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.5533974344 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.003263 0.000986 -0.001205 Rot= 1.000000 -0.000064 0.000064 -0.000032 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= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2611 2483. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 2470 2412. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11944110 A.U. after 11 cycles NFock= 11 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 -0.000004688 0.000055792 -0.000037587 2 9 0.000416104 0.000196338 0.000061940 3 9 0.000503030 0.000103292 -0.000040992 4 8 -0.000089422 -0.000093089 0.000340841 5 1 0.000068343 0.000039082 -0.000079725 6 7 0.000114407 0.000090404 0.000353237 7 7 0.000087938 -0.000211562 -0.000110857 8 7 -0.000064277 0.000182762 0.000288738 9 7 0.000069177 0.000015259 -0.000210657 10 7 -0.000119825 0.000450586 0.000605067 11 6 -0.000031707 0.000119370 -0.000001993 12 6 0.000039327 -0.000020762 -0.000776520 13 6 0.000312805 -0.000101878 -0.000143988 14 6 -0.000194381 0.000137602 0.000097933 15 6 -0.000129457 -0.000023047 0.000064440 16 6 0.000360571 0.000026165 0.000110414 17 6 -0.000761311 -0.000184479 -0.000247054 18 6 0.000045705 0.000080080 0.000101345 19 6 0.000226424 -0.000281369 -0.000257236 20 6 -0.000681131 0.000139182 0.000275769 21 6 0.000001695 -0.000124310 -0.000210490 22 6 0.000001689 0.000265858 0.000081265 23 6 -0.000007188 -0.000186725 0.000050647 24 6 -0.000100979 -0.000118577 0.000021663 25 6 -0.000054436 -0.000167564 -0.000015136 26 6 -0.000082871 -0.000049917 0.000137326 27 6 -0.000019701 -0.000182486 -0.000084217 28 6 0.000119628 0.000289796 -0.000077670 29 6 0.000069836 -0.000098554 -0.000225306 30 6 0.000068877 0.000403080 0.000184204 31 6 0.000037747 -0.000665922 -0.000569560 32 1 0.000001968 0.000010505 0.000051384 33 1 -0.000045031 -0.000036586 0.000035192 34 1 -0.000013185 0.000040002 0.000078307 35 1 -0.000042752 -0.000032234 0.000066240 36 1 0.000037000 -0.000082490 -0.000026850 37 1 -0.000000853 0.000055550 0.000066036 38 1 -0.000008347 0.000027516 0.000013236 39 1 -0.000009148 -0.000020654 -0.000007779 40 1 0.000014115 0.000038046 -0.000005946 41 1 -0.000025803 -0.000032825 0.000036915 42 1 0.000075006 -0.000062491 0.000016601 43 1 -0.000184898 0.000011255 -0.000009178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000776520 RMS 0.000207490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000740007 RMS 0.000110321 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= -1.25D-05 DEPred=-2.21D-05 R= 5.68D-01 TightC=F SS= 1.41D+00 RLast= 2.87D-02 DXNew= 5.0454D-01 8.6017D-02 Trust test= 5.68D-01 RLast= 2.87D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00300 0.01022 0.01060 0.01099 0.01158 Eigenvalues --- 0.01440 0.01590 0.01632 0.01652 0.01674 Eigenvalues --- 0.01751 0.01803 0.01868 0.01989 0.02055 Eigenvalues --- 0.02115 0.02123 0.02142 0.02173 0.02178 Eigenvalues --- 0.02208 0.02209 0.02231 0.02235 0.02240 Eigenvalues --- 0.02260 0.02336 0.02398 0.02483 0.02517 Eigenvalues --- 0.02528 0.02558 0.02586 0.02746 0.02898 Eigenvalues --- 0.03267 0.04603 0.05365 0.05666 0.06441 Eigenvalues --- 0.08394 0.09137 0.09255 0.10850 0.12378 Eigenvalues --- 0.12879 0.15781 0.15847 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16087 Eigenvalues --- 0.16263 0.17508 0.17940 0.20451 0.20844 Eigenvalues --- 0.22011 0.22512 0.22923 0.23206 0.23361 Eigenvalues --- 0.23764 0.24063 0.24218 0.24515 0.24660 Eigenvalues --- 0.24875 0.24977 0.25000 0.25845 0.25923 Eigenvalues --- 0.29243 0.29909 0.30400 0.30596 0.31345 Eigenvalues --- 0.33130 0.33233 0.33538 0.34530 0.34925 Eigenvalues --- 0.34998 0.35245 0.35261 0.35373 0.35422 Eigenvalues --- 0.35468 0.35476 0.35630 0.35679 0.35806 Eigenvalues --- 0.35924 0.35992 0.36056 0.40055 0.40352 Eigenvalues --- 0.41230 0.42144 0.42740 0.45925 0.46340 Eigenvalues --- 0.46854 0.47074 0.48077 0.48616 0.49056 Eigenvalues --- 0.50079 0.50184 0.51515 0.52063 0.53626 Eigenvalues --- 0.54772 0.55775 0.56569 0.58587 0.59961 Eigenvalues --- 0.62253 0.64831 1.41147 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-1.35305381D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.13347 0.04694 0.02976 -0.20686 -0.12437 RFO-DIIS coefs: 0.12106 Iteration 1 RMS(Cart)= 0.00260554 RMS(Int)= 0.00000365 Iteration 2 RMS(Cart)= 0.00000443 RMS(Int)= 0.00000175 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29482 0.00006 -0.00014 0.00014 0.00001 3.29483 R2 3.24082 -0.00000 0.00027 -0.00019 0.00008 3.24090 R3 2.54236 -0.00046 -0.00041 -0.00024 -0.00066 2.54170 R4 2.55567 0.00050 0.00053 0.00031 0.00084 2.55652 R5 1.85476 0.00008 0.00069 -0.00032 0.00037 1.85513 R6 2.60639 0.00002 -0.00040 0.00014 -0.00026 2.60613 R7 2.55812 -0.00003 -0.00040 0.00016 -0.00024 2.55788 R8 2.49790 -0.00039 -0.00043 -0.00019 -0.00062 2.49728 R9 2.56000 0.00011 0.00032 -0.00009 0.00023 2.56023 R10 2.49280 -0.00003 0.00013 -0.00011 0.00002 2.49282 R11 2.53042 0.00035 0.00038 0.00021 0.00059 2.53101 R12 2.74753 0.00015 -0.00047 0.00060 0.00013 2.74766 R13 2.45538 -0.00013 -0.00025 0.00001 -0.00023 2.45515 R14 2.60292 0.00022 -0.00033 0.00052 0.00019 2.60311 R15 2.18683 0.00074 -0.00153 0.00137 -0.00016 2.18667 R16 2.04212 -0.00004 0.00014 -0.00019 -0.00004 2.04208 R17 2.04083 -0.00004 0.00013 -0.00017 -0.00004 2.04079 R18 2.86401 0.00037 -0.00000 0.00083 0.00083 2.86484 R19 2.05098 -0.00003 -0.00008 0.00004 -0.00004 2.05094 R20 2.06531 -0.00012 0.00041 -0.00052 -0.00012 2.06519 R21 2.95829 0.00008 0.00116 -0.00028 0.00088 2.95917 R22 2.77448 -0.00013 -0.00010 -0.00047 -0.00058 2.77391 R23 2.79644 -0.00012 -0.00025 -0.00032 -0.00056 2.79588 R24 2.77648 -0.00003 0.00021 -0.00060 -0.00040 2.77608 R25 2.98730 -0.00014 0.00075 -0.00045 0.00030 2.98760 R26 2.53918 0.00023 0.00017 0.00024 0.00041 2.53959 R27 2.04349 -0.00003 0.00008 -0.00012 -0.00004 2.04345 R28 2.73465 0.00001 -0.00072 0.00019 -0.00053 2.73412 R29 2.54745 0.00007 0.00024 0.00024 0.00048 2.54793 R30 2.05695 0.00003 0.00017 -0.00002 0.00016 2.05711 R31 2.51969 -0.00023 0.00019 -0.00009 0.00011 2.51980 R32 2.79146 -0.00004 -0.00000 -0.00009 -0.00009 2.79137 R33 2.04990 -0.00005 0.00019 -0.00023 -0.00004 2.04985 R34 2.57993 -0.00002 0.00002 -0.00001 0.00001 2.57993 R35 2.04010 -0.00001 0.00015 -0.00012 0.00003 2.04013 R36 2.78658 -0.00001 -0.00008 0.00003 -0.00005 2.78653 R37 2.64448 0.00006 -0.00025 0.00025 -0.00000 2.64448 R38 2.64239 0.00026 -0.00025 0.00059 0.00034 2.64272 R39 2.61438 -0.00019 0.00007 -0.00033 -0.00026 2.61412 R40 2.04791 -0.00003 0.00027 -0.00023 0.00005 2.04795 R41 2.64256 0.00013 -0.00017 0.00032 0.00016 2.64271 R42 2.04790 0.00001 0.00015 -0.00007 0.00007 2.04797 R43 2.64067 0.00007 -0.00014 0.00018 0.00004 2.64071 R44 2.70938 -0.00003 0.00024 -0.00020 0.00004 2.70942 R45 2.61643 -0.00023 0.00012 -0.00043 -0.00031 2.61612 R46 2.04807 0.00004 0.00013 -0.00000 0.00013 2.04820 R47 2.04583 -0.00006 0.00014 -0.00020 -0.00006 2.04576 A1 1.55353 0.00009 -0.00027 0.00044 0.00016 1.55369 A2 1.86925 -0.00014 0.00036 -0.00114 -0.00078 1.86846 A3 1.79654 0.00005 0.00071 -0.00059 0.00012 1.79667 A4 1.79629 -0.00004 0.00036 -0.00034 0.00002 1.79631 A5 1.90820 -0.00016 -0.00036 -0.00003 -0.00039 1.90781 A6 2.09692 -0.00002 0.00007 -0.00017 -0.00010 2.09682 A7 2.27793 0.00018 0.00030 0.00023 0.00053 2.27846 A8 1.95493 -0.00003 0.00023 -0.00025 -0.00001 1.95492 A9 1.99772 0.00008 -0.00053 0.00060 0.00007 1.99780 A10 2.15935 -0.00001 0.00009 -0.00005 0.00004 2.15939 A11 2.12611 -0.00007 0.00044 -0.00055 -0.00011 2.12600 A12 1.92599 0.00007 -0.00018 0.00035 0.00017 1.92616 A13 2.21141 0.00001 -0.00022 0.00020 -0.00002 2.21139 A14 2.14578 -0.00008 0.00040 -0.00055 -0.00015 2.14564 A15 1.93115 0.00028 -0.00047 0.00126 0.00079 1.93194 A16 1.88818 -0.00011 0.00023 -0.00024 -0.00001 1.88817 A17 1.90253 -0.00002 -0.00043 0.00041 -0.00001 1.90252 A18 1.95995 -0.00003 0.00008 -0.00006 0.00002 1.95997 A19 1.87651 -0.00017 0.00013 -0.00098 -0.00084 1.87566 A20 1.90483 0.00004 0.00044 -0.00039 0.00005 1.90487 A21 1.97286 -0.00002 -0.00094 0.00074 -0.00020 1.97266 A22 2.00568 -0.00004 -0.00011 0.00064 0.00054 2.00622 A23 2.00698 -0.00014 0.00053 -0.00159 -0.00105 2.00593 A24 2.12556 0.00009 0.00113 -0.00103 0.00010 2.12566 A25 2.10521 0.00013 -0.00010 0.00077 0.00067 2.10587 A26 2.03526 -0.00004 -0.00115 0.00037 -0.00077 2.03449 A27 2.15359 0.00005 0.00128 -0.00121 0.00006 2.15366 A28 1.94445 0.00001 0.00054 0.00026 0.00079 1.94524 A29 2.07880 -0.00008 -0.00035 0.00027 -0.00009 2.07872 A30 2.10235 0.00008 -0.00044 0.00017 -0.00027 2.10208 A31 2.09932 0.00009 -0.00031 0.00047 0.00015 2.09947 A32 2.08281 -0.00005 0.00039 -0.00038 0.00001 2.08282 A33 2.10096 -0.00004 -0.00008 -0.00009 -0.00017 2.10079 A34 2.10742 0.00014 -0.00001 0.00031 0.00030 2.10772 A35 2.07170 0.00003 -0.00029 0.00019 -0.00010 2.07160 A36 2.08811 -0.00017 0.00015 -0.00035 -0.00020 2.08791 A37 2.03159 -0.00000 0.00137 -0.00024 0.00113 2.03272 A38 2.06309 -0.00005 -0.00058 -0.00018 -0.00076 2.06233 A39 2.17340 0.00005 -0.00063 0.00030 -0.00032 2.17308 A40 2.13149 0.00009 -0.00138 0.00039 -0.00099 2.13049 A41 2.05607 -0.00008 0.00036 -0.00104 -0.00068 2.05539 A42 2.11439 0.00008 -0.00105 0.00074 -0.00031 2.11408 A43 2.10468 0.00000 0.00093 0.00023 0.00114 2.10582 A44 2.18942 -0.00010 0.00022 -0.00070 -0.00048 2.18895 A45 2.02749 -0.00000 0.00050 -0.00060 -0.00010 2.02739 A46 2.14698 -0.00010 -0.00034 -0.00017 -0.00051 2.14647 A47 1.93080 0.00002 -0.00041 0.00055 0.00013 1.93093 A48 1.94007 0.00008 -0.00024 0.00071 0.00046 1.94053 A49 1.98899 -0.00002 0.00014 -0.00019 -0.00004 1.98895 A50 2.19582 -0.00021 0.00024 -0.00080 -0.00057 2.19525 A51 2.09811 0.00023 -0.00036 0.00096 0.00059 2.09870 A52 1.93402 -0.00011 0.00021 -0.00046 -0.00025 1.93377 A53 2.09933 0.00014 0.00016 0.00042 0.00058 2.09991 A54 2.24982 -0.00003 -0.00036 0.00003 -0.00032 2.24949 A55 1.99324 0.00007 -0.00029 0.00044 0.00016 1.99340 A56 2.07775 0.00003 -0.00017 0.00018 0.00001 2.07776 A57 2.21219 -0.00010 0.00045 -0.00063 -0.00017 2.21202 A58 2.12039 -0.00009 0.00037 -0.00052 -0.00015 2.12024 A59 2.08871 0.00003 -0.00017 0.00018 0.00001 2.08871 A60 2.07409 0.00006 -0.00020 0.00035 0.00014 2.07423 A61 2.10888 -0.00003 0.00013 -0.00021 -0.00008 2.10881 A62 2.10141 0.00003 -0.00031 0.00032 0.00000 2.10141 A63 2.07289 0.00000 0.00018 -0.00011 0.00008 2.07297 A64 2.09040 -0.00003 0.00032 -0.00030 0.00002 2.09043 A65 2.09875 -0.00000 0.00028 -0.00025 0.00004 2.09879 A66 2.09403 0.00004 -0.00060 0.00054 -0.00006 2.09397 A67 2.09373 0.00008 -0.00068 0.00067 -0.00001 2.09372 A68 2.09424 -0.00015 0.00028 -0.00040 -0.00013 2.09411 A69 2.09522 0.00006 0.00040 -0.00026 0.00013 2.09535 A70 2.09025 -0.00002 0.00053 -0.00042 0.00010 2.09035 A71 2.09370 0.00002 -0.00064 0.00052 -0.00011 2.09359 A72 2.09924 -0.00001 0.00011 -0.00010 0.00001 2.09925 A73 2.10902 -0.00006 -0.00010 -0.00009 -0.00019 2.10884 A74 2.07658 0.00003 -0.00041 0.00036 -0.00005 2.07654 A75 2.09758 0.00003 0.00051 -0.00028 0.00023 2.09781 A76 3.13691 0.00042 -0.00071 0.00489 0.00418 3.14108 A77 3.14189 -0.00001 -0.00005 -0.00053 -0.00058 3.14131 D1 0.00974 -0.00003 -0.00174 0.00077 -0.00097 0.00878 D2 3.12635 -0.00003 -0.00083 -0.00075 -0.00158 3.12477 D3 -0.00880 0.00003 0.00166 -0.00053 0.00113 -0.00767 D4 3.13759 0.00001 0.00065 -0.00008 0.00058 3.13817 D5 -0.81919 -0.00001 -0.00199 0.00035 -0.00164 -0.82083 D6 1.72834 0.00008 -0.00146 0.00048 -0.00097 1.72737 D7 2.95100 -0.00003 -0.00125 0.00015 -0.00110 2.94989 D8 -0.00739 -0.00005 -0.00001 -0.00140 -0.00141 -0.00879 D9 3.13401 0.00000 0.00041 -0.00021 0.00019 3.13420 D10 0.00712 0.00003 -0.00066 0.00125 0.00059 0.00771 D11 -3.13275 0.00001 0.00179 -0.00097 0.00081 -3.13194 D12 0.00020 -0.00003 -0.00103 -0.00010 -0.00113 -0.00093 D13 3.12639 0.00002 -0.00040 0.00140 0.00100 3.12739 D14 0.00455 0.00004 0.00064 0.00095 0.00159 0.00614 D15 -3.13685 -0.00000 0.00024 -0.00021 0.00003 -3.13683 D16 -0.00487 0.00000 0.00111 -0.00077 0.00034 -0.00453 D17 3.13508 0.00001 -0.00123 0.00136 0.00013 3.13521 D18 -3.12894 -0.00005 0.00039 -0.00247 -0.00208 -3.13102 D19 0.01101 -0.00004 -0.00194 -0.00034 -0.00229 0.00872 D20 -0.85500 -0.00003 0.00145 -0.00462 -0.00317 -0.85817 D21 -3.00880 -0.00010 0.00149 -0.00519 -0.00370 -3.01250 D22 1.20506 -0.00008 0.00107 -0.00481 -0.00374 1.20132 D23 2.26747 0.00002 0.00222 -0.00275 -0.00053 2.26694 D24 0.11367 -0.00005 0.00227 -0.00333 -0.00106 0.11261 D25 -1.95566 -0.00003 0.00185 -0.00295 -0.00110 -1.95676 D26 -0.00782 0.00002 0.00130 -0.00078 0.00052 -0.00730 D27 -3.12597 0.00003 0.00044 0.00067 0.00112 -3.12485 D28 0.00079 0.00001 0.00002 0.00036 0.00038 0.00117 D29 -3.13967 -0.00001 -0.00044 0.00012 -0.00032 -3.13999 D30 1.14555 0.00006 0.00203 0.00029 0.00232 1.14788 D31 -1.35604 0.00001 0.00199 -0.00055 0.00144 -1.35460 D32 -2.66389 -0.00003 0.00147 -0.00043 0.00104 -2.66285 D33 -3.02587 0.00010 0.00205 0.00083 0.00288 -3.02299 D34 0.75572 0.00005 0.00201 -0.00001 0.00200 0.75773 D35 -0.55213 0.00001 0.00149 0.00011 0.00160 -0.55053 D36 -0.93032 0.00003 0.00273 -0.00033 0.00240 -0.92793 D37 2.85127 -0.00002 0.00270 -0.00118 0.00152 2.85279 D38 1.54342 -0.00006 0.00217 -0.00106 0.00111 1.54453 D39 -0.03349 -0.00007 0.00061 -0.00224 -0.00163 -0.03513 D40 -2.56440 -0.00011 -0.00072 -0.00131 -0.00203 -2.56643 D41 2.45711 -0.00002 0.00038 -0.00137 -0.00099 2.45612 D42 -0.07380 -0.00005 -0.00095 -0.00044 -0.00139 -0.07519 D43 0.09883 -0.00004 0.00000 -0.00135 -0.00135 0.09748 D44 2.67319 -0.00006 0.00092 -0.00235 -0.00143 2.67176 D45 -2.36276 0.00000 0.00110 -0.00146 -0.00036 -2.36313 D46 0.21159 -0.00002 0.00201 -0.00246 -0.00044 0.21115 D47 -2.87132 -0.00001 0.00096 0.00227 0.00324 -2.86809 D48 0.28533 -0.00000 0.00155 0.00207 0.00362 0.28895 D49 -0.26987 0.00004 0.00249 0.00094 0.00342 -0.26645 D50 2.88678 0.00004 0.00307 0.00073 0.00380 2.89058 D51 2.30082 0.00007 0.00194 0.00212 0.00405 2.30488 D52 -0.82571 0.00008 0.00253 0.00191 0.00444 -0.82127 D53 0.05817 -0.00006 -0.00313 -0.00253 -0.00566 0.05251 D54 3.06532 -0.00005 -0.00133 -0.00309 -0.00442 3.06091 D55 -2.50025 -0.00007 -0.00386 -0.00171 -0.00558 -2.50582 D56 0.50691 -0.00007 -0.00205 -0.00227 -0.00433 0.50257 D57 1.22098 -0.00005 -0.00335 -0.00295 -0.00630 1.21468 D58 -2.05505 -0.00005 -0.00154 -0.00351 -0.00505 -2.06010 D59 -0.20761 0.00003 -0.00193 0.00108 -0.00085 -0.20847 D60 -2.56009 -0.00002 -0.00059 -0.00061 -0.00120 -2.56129 D61 2.31079 0.00005 -0.00221 0.00240 0.00020 2.31098 D62 -0.04169 -0.00000 -0.00087 0.00072 -0.00015 -0.04184 D63 3.13558 -0.00002 0.00018 -0.00090 -0.00072 3.13486 D64 -0.19948 -0.00000 -0.00076 0.00002 -0.00074 -0.20022 D65 -0.02123 -0.00002 -0.00041 -0.00070 -0.00111 -0.02234 D66 2.92690 -0.00001 -0.00135 0.00022 -0.00113 2.92577 D67 -2.84694 0.00002 -0.00189 0.00087 -0.00102 -2.84796 D68 0.47196 0.00002 -0.00273 0.00150 -0.00123 0.47073 D69 0.48417 -0.00000 -0.00100 -0.00005 -0.00105 0.48312 D70 -2.48012 -0.00001 -0.00184 0.00058 -0.00126 -2.48138 D71 -0.25260 -0.00008 0.00137 -0.00144 -0.00007 -0.25267 D72 2.69920 -0.00009 0.00229 -0.00217 0.00012 2.69932 D73 2.74964 0.00008 0.00225 0.00186 0.00410 2.75374 D74 -0.25298 0.00008 0.00025 0.00259 0.00284 -0.25014 D75 -0.09616 -0.00001 0.00230 0.00024 0.00254 -0.09362 D76 3.01901 -0.00002 0.00327 -0.00138 0.00188 3.02090 D77 1.23999 0.00000 0.00264 -0.00010 0.00253 1.24252 D78 -1.92802 -0.00001 0.00360 -0.00173 0.00188 -1.92615 D79 -2.69430 0.00003 0.00123 0.00153 0.00275 -2.69154 D80 0.42088 0.00002 0.00219 -0.00010 0.00210 0.42297 D81 0.00656 -0.00003 -0.00133 0.00022 -0.00111 0.00545 D82 -3.13627 -0.00001 -0.00083 0.00048 -0.00034 -3.13661 D83 -3.14036 -0.00001 -0.00021 -0.00028 -0.00049 -3.14085 D84 0.00000 0.00001 0.00029 -0.00002 0.00027 0.00027 D85 -3.11769 -0.00001 -0.00128 -0.00080 -0.00208 -3.11978 D86 0.02408 -0.00001 -0.00124 -0.00095 -0.00219 0.02188 D87 0.02518 -0.00003 -0.00181 -0.00107 -0.00288 0.02231 D88 -3.11623 -0.00003 -0.00177 -0.00122 -0.00299 -3.11922 D89 -3.13999 -0.00000 -0.00013 -0.00008 -0.00021 -3.14020 D90 0.00334 -0.00001 -0.00016 -0.00021 -0.00037 0.00297 D91 0.00143 -0.00000 -0.00017 0.00007 -0.00010 0.00133 D92 -3.13844 -0.00000 -0.00020 -0.00006 -0.00026 -3.13869 D93 3.14052 0.00000 0.00009 0.00011 0.00021 3.14072 D94 -0.00102 0.00000 0.00017 -0.00002 0.00016 -0.00086 D95 -0.00090 0.00000 0.00013 -0.00003 0.00010 -0.00080 D96 3.14075 -0.00000 0.00021 -0.00016 0.00005 3.14080 D97 -0.00092 -0.00000 0.00008 -0.00005 0.00003 -0.00088 D98 -3.14155 -0.00000 0.00004 -0.00009 -0.00005 3.14159 D99 3.13898 0.00000 0.00012 0.00007 0.00019 3.13917 D100 -0.00166 0.00000 0.00007 0.00003 0.00011 -0.00155 D101 -0.00014 0.00000 0.00005 -0.00001 0.00004 -0.00011 D102 -3.14125 0.00000 0.00003 0.00005 0.00009 -3.14116 D103 3.14049 0.00000 0.00009 0.00003 0.00012 3.14061 D104 -0.00061 0.00000 0.00008 0.00009 0.00017 -0.00044 D105 0.00066 0.00000 -0.00009 0.00005 -0.00004 0.00063 D106 -3.14126 0.00000 -0.00010 0.00007 -0.00004 -3.14130 D107 -3.14142 -0.00000 -0.00007 -0.00001 -0.00009 -3.14150 D108 -0.00016 -0.00000 -0.00009 0.00001 -0.00008 -0.00024 D109 -0.00014 -0.00000 -0.00000 -0.00003 -0.00003 -0.00016 D110 3.14140 0.00000 -0.00009 0.00011 0.00002 3.14142 D111 -3.14139 -0.00000 0.00001 -0.00005 -0.00003 -3.14142 D112 0.00015 0.00000 -0.00007 0.00009 0.00002 0.00016 Item Value Threshold Converged? Maximum Force 0.000740 0.000002 NO RMS Force 0.000110 0.000001 NO Maximum Displacement 0.016792 0.000006 NO RMS Displacement 0.002605 0.000004 NO Predicted change in Energy=-6.578059D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.722225 5.278938 7.312161 2 9 0 -1.132857 7.893855 3.791258 3 9 0 3.827416 9.713812 3.936056 4 8 0 3.136827 5.675891 4.875903 5 1 0 3.369946 5.429782 3.954595 6 7 0 5.341108 7.394855 0.971620 7 7 0 4.490829 6.002192 2.517181 8 7 0 5.001304 7.108124 3.110357 9 7 0 2.015802 7.546837 8.468902 10 7 0 -0.447831 9.373782 15.435217 11 6 0 4.714894 6.224412 1.236342 12 6 0 5.498753 7.924292 2.172125 13 6 0 4.932720 7.259372 4.554841 14 6 0 3.528313 6.985943 5.055995 15 6 0 2.381777 8.043209 4.915409 16 6 0 1.041673 7.523419 4.564828 17 6 0 0.086252 8.357284 4.119988 18 6 0 0.282519 9.787369 4.218300 19 6 0 1.558927 10.221398 4.199882 20 6 0 2.590135 9.395722 4.381205 21 6 0 3.037782 7.614478 6.288479 22 6 0 2.286386 6.928024 7.359036 23 6 0 1.081295 5.484374 8.889584 24 6 0 1.329806 6.744095 9.353513 25 6 0 0.941378 7.293432 10.665653 26 6 0 0.266325 6.515313 11.612834 27 6 0 -0.093103 7.045037 12.839135 28 6 0 0.221086 8.374009 13.140491 29 6 0 0.895988 9.161246 12.203741 30 6 0 1.250229 8.620788 10.979421 31 6 0 -0.148823 8.927512 14.410327 32 1 0 4.416983 5.517781 0.474986 33 1 0 5.955600 8.875144 2.403298 34 1 0 0.834702 6.468759 4.683834 35 1 0 -0.576318 10.407870 4.468056 36 1 0 3.645091 8.418792 6.689612 37 1 0 0.567318 4.670952 9.379161 38 1 0 0.016806 5.482977 11.397211 39 1 0 -0.615705 6.434023 13.565801 40 1 0 1.139676 10.191153 12.437536 41 1 0 1.773071 9.224457 10.248545 42 1 0 5.272764 8.258644 4.807278 43 1 0 5.595934 6.526652 5.021303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.233168 0.000000 3 F 5.958023 5.285596 0.000000 4 O 2.845000 4.932142 4.202979 0.000000 5 H 3.743126 5.135521 4.308426 0.981693 0.000000 6 N 7.601045 7.078954 4.056686 4.801782 4.079845 7 N 5.583914 6.068567 4.028579 2.739226 1.910547 8 N 5.635020 6.221650 2.974794 2.940190 2.488152 9 N 2.562734 5.649321 5.340826 4.203187 5.166681 10 N 9.352054 11.757602 12.272900 11.748331 12.725377 11 C 6.838536 6.596274 4.500221 4.004694 3.135159 12 C 6.905074 6.826476 3.017814 4.236085 3.732506 13 C 4.672496 6.146288 2.762040 2.415724 2.479911 14 C 3.356502 4.914303 2.963950 1.379105 1.913060 15 C 3.717610 3.693058 2.416593 2.485127 2.954597 16 C 3.612297 2.337566 3.599103 2.810658 3.190071 17 C 4.726795 1.345012 3.983756 4.131257 4.402303 18 C 5.654263 2.402301 3.556876 5.048145 5.346991 19 C 5.843019 3.581917 2.339507 4.858848 5.128308 20 C 5.127542 4.057625 1.352850 3.792194 4.064330 21 C 2.869385 4.869126 3.250326 2.400688 3.214070 22 C 1.743548 5.035185 4.674632 2.908098 3.874151 23 C 1.715010 6.058135 7.068719 4.513483 5.440131 24 C 2.543186 6.190746 6.663792 4.945238 5.919282 25 C 3.989212 7.205571 7.711999 6.399815 7.376274 26 C 4.705747 8.064437 9.046806 7.370933 8.334234 27 C 6.079634 9.146893 10.087500 8.701728 9.671442 28 C 6.767741 9.458957 9.976088 9.169777 10.147141 29 C 6.299407 8.745990 8.789381 8.418210 9.385771 30 C 4.983928 7.607707 7.579287 7.034529 8.001493 31 C 8.197370 10.714541 11.231167 10.595932 11.573166 32 H 7.352941 6.887969 5.471131 4.586052 3.634792 33 H 7.412901 7.289417 2.753521 4.928943 4.578499 34 H 3.018522 2.588219 4.477263 2.442399 2.835265 35 H 6.299062 2.662342 4.489723 6.028716 6.373225 36 H 3.734122 5.612914 3.048342 3.327368 4.060813 37 H 2.444575 6.671009 8.104695 5.281252 6.152761 38 H 4.431446 8.061301 9.385603 7.231819 8.163265 39 H 6.775555 9.896476 11.100916 9.495820 10.453190 40 H 7.123110 9.230391 8.928996 9.030753 9.980233 41 H 4.918542 7.204962 6.656375 6.581598 7.520862 42 H 5.268721 6.495949 2.228357 3.352245 3.514292 43 H 4.670165 6.975592 3.803079 2.606174 2.701113 6 7 8 9 10 6 N 0.000000 7 N 2.247497 0.000000 8 N 2.184462 1.354817 0.000000 9 N 8.203047 6.628323 6.149772 0.000000 10 N 15.704254 14.234943 13.664862 7.611620 0.000000 11 C 1.353573 1.319143 2.091629 7.832230 15.433092 12 C 1.321502 2.197600 1.339352 7.205749 14.607275 13 C 3.608961 2.434712 1.453999 4.889879 12.320862 14 C 4.487265 2.887867 2.443387 3.774947 11.368366 15 C 4.973075 3.790164 3.315798 3.606609 10.974673 16 C 5.604713 4.289949 4.238706 4.023838 11.126896 17 C 6.200968 5.245545 5.170831 4.826286 11.373342 18 C 6.469496 5.910266 5.538305 5.108020 11.248275 19 C 5.719782 5.406406 4.767546 5.058314 11.444575 20 C 4.816283 4.313150 3.558355 4.522997 11.463895 21 C 5.798494 4.351264 3.769917 2.408996 9.945223 22 C 7.095656 5.400026 5.045244 1.299211 8.870309 23 C 9.191850 7.245728 7.169554 2.303049 7.766017 24 C 9.315050 7.568218 7.251856 1.377507 6.860201 25 C 10.646228 8.981285 8.579034 2.458519 5.385768 26 C 11.822117 10.041943 9.750055 3.742863 4.826123 27 C 13.057217 11.342075 10.982080 4.878342 3.505500 28 C 13.238383 11.692345 11.182868 5.072373 2.590899 29 C 12.208184 10.804255 10.186194 4.220109 3.506203 30 C 10.880913 9.432287 8.847648 2.835873 4.827476 31 C 14.597507 13.096976 12.550829 6.472434 1.157135 32 H 2.150363 2.100160 3.133018 8.589845 16.197026 33 H 2.149083 3.226822 2.129078 7.353772 14.528712 34 H 5.911504 4.275434 4.499465 4.109013 11.210543 35 H 7.504615 6.992273 6.621294 5.559799 11.016555 36 H 6.051475 4.895345 4.045767 2.565299 9.703073 37 H 10.044673 8.015791 8.055926 3.346251 7.734529 38 H 11.861551 9.956977 9.806032 4.102499 5.626699 39 H 13.964963 12.179292 11.887872 5.843079 3.487847 40 H 12.527511 11.277901 10.555260 4.848718 3.489178 41 H 10.106417 8.805861 8.115053 2.457734 5.644136 42 H 3.932311 3.308707 2.068073 4.951966 12.121132 43 H 4.149536 2.786924 2.084086 5.073860 12.372665 11 12 13 14 15 11 C 0.000000 12 C 2.092778 0.000000 13 C 3.482962 2.537685 0.000000 14 C 4.071567 3.616606 1.516007 0.000000 15 C 4.720911 4.153949 2.692902 1.565925 0.000000 16 C 5.124333 5.074573 3.900008 2.591043 1.479516 17 C 5.855671 5.768607 4.988262 3.821579 2.449648 18 C 6.421269 5.904828 5.303621 4.368627 2.816903 19 C 5.892249 4.991064 4.503562 3.883244 2.435892 20 C 4.945904 3.937664 3.175191 2.672555 1.469040 21 C 5.501734 4.805906 2.592758 1.467888 1.580972 22 C 6.624206 6.181901 3.869933 2.617200 2.687759 23 C 8.504283 8.401869 6.064165 4.789469 4.902342 24 C 8.810072 8.387212 6.022770 4.833279 4.742479 25 C 10.212450 9.659589 7.298903 6.185066 5.975133 26 C 11.293626 10.885335 8.493771 7.338542 7.187844 27 C 12.586305 12.075887 9.691974 8.584603 8.361029 28 C 12.904412 12.180356 9.856739 8.844408 8.510581 29 C 11.978851 11.106251 8.855394 7.921575 7.521791 30 C 10.614806 9.803241 7.529238 6.553576 6.195663 31 C 14.300923 13.515737 11.213179 10.236921 9.866073 32 H 1.080620 3.137165 4.465909 4.891920 5.498837 33 H 3.150797 1.079939 2.878565 4.061725 4.446913 34 H 5.196229 5.493690 4.175579 2.767945 2.219450 35 H 7.479453 6.953125 6.345870 5.376174 3.813407 36 H 5.974775 4.907981 2.749453 2.176097 2.210163 37 H 9.269366 9.319048 7.002194 5.728564 5.881280 38 H 11.218958 11.005179 8.610448 7.402743 7.359458 39 H 13.434091 13.016273 10.614312 9.481260 9.295356 40 H 12.409028 11.380636 9.226018 8.394410 7.920787 41 H 9.943561 8.988865 6.801706 5.920675 5.496199 42 H 4.147397 2.665875 1.085311 2.173647 2.901019 43 H 3.897886 3.175006 1.092850 2.118303 3.555554 16 17 18 19 20 16 C 0.000000 17 C 1.343891 0.000000 18 C 2.412855 1.446835 0.000000 19 C 2.771250 2.376989 1.348309 0.000000 20 C 2.436590 2.723237 2.346278 1.333421 0.000000 21 C 2.638885 3.737063 4.074134 3.653119 2.647812 22 C 3.116312 4.168309 4.696335 4.621230 3.879339 23 C 4.781505 5.656215 6.401149 6.682877 6.156357 24 C 4.860234 5.615923 6.060424 6.221258 5.774375 25 C 6.105982 6.686460 6.944218 7.124643 6.828785 26 C 7.161832 7.718032 8.086145 8.387953 8.123627 27 C 8.365448 8.819165 9.054295 9.351747 9.179437 28 C 8.656724 9.021526 9.033651 9.226980 9.131341 29 C 7.813878 8.163889 8.033407 8.100936 8.007320 30 C 6.511123 6.962478 6.928934 6.972761 6.777339 31 C 10.016118 10.308807 10.237325 10.432821 10.406940 32 H 5.669401 6.332776 7.023929 6.645852 5.799512 33 H 5.535888 6.137137 6.025798 4.936684 3.938207 34 H 1.081345 2.108228 3.396292 3.852403 3.426403 35 H 3.308673 2.182900 1.088577 2.160083 3.325419 36 H 3.477669 4.389998 4.391728 3.714865 2.719570 37 H 5.615994 6.440448 7.272780 7.656088 7.169017 38 H 7.203833 7.824604 8.374673 8.753989 8.435398 39 H 9.216897 9.665146 9.971334 10.334103 10.168868 40 H 8.312999 8.582213 8.273669 8.248372 8.224416 41 H 5.977718 6.415338 6.237184 6.134010 5.926433 42 H 4.301334 5.232782 5.252280 4.244281 2.944653 43 H 4.684358 5.875388 6.285656 5.533833 4.204297 21 22 23 24 25 21 C 0.000000 22 C 1.477128 0.000000 23 C 3.889851 2.424655 0.000000 24 C 3.615133 2.219643 1.365242 0.000000 25 C 4.863911 3.588354 2.539033 1.474570 0.000000 26 C 6.102286 4.727132 3.023756 2.507561 1.399399 27 C 7.282705 5.975545 4.406112 3.776876 2.419892 28 C 7.447197 6.307263 5.211541 4.269319 2.794869 29 C 6.478433 5.512863 4.953520 3.762262 2.420021 30 C 5.119858 4.128712 3.772671 2.484328 1.398468 31 C 8.822864 7.723270 6.621706 5.703071 4.228634 32 H 6.332064 7.342913 9.051707 9.479597 10.912491 33 H 5.019718 6.466355 8.793639 8.616544 9.793403 34 H 2.956538 3.078151 4.326448 4.703917 6.039339 35 H 4.917183 5.353706 6.821907 6.397207 7.100235 36 H 1.084736 2.125229 4.474790 3.906600 4.938157 37 H 4.931517 3.482883 1.079589 2.209065 2.944891 38 H 6.306246 4.852423 2.724211 2.736985 2.160500 39 H 8.228053 6.869505 5.064449 4.650218 3.402051 40 H 6.932025 6.144438 5.894501 4.629207 3.402305 41 H 4.457987 3.726441 4.039004 2.673904 2.143490 42 H 2.757545 4.147346 6.475355 6.205565 7.349360 43 H 3.055036 4.071756 6.035885 6.084010 7.356053 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406353 1.398463 0.000000 29 C 2.783273 2.420820 1.397403 0.000000 30 C 2.408797 2.783176 2.406296 1.384392 0.000000 31 C 3.717125 2.452644 1.433765 2.452608 3.717868 32 H 11.927896 13.249361 13.644729 12.776382 11.401760 33 H 11.079360 12.200114 12.182902 11.033141 9.785454 34 H 6.952428 8.228113 8.690313 7.987630 6.666206 35 H 8.179848 9.034219 8.943354 7.972614 6.994842 36 H 6.267169 7.326522 7.303401 6.205999 4.917177 37 H 2.912312 4.247805 5.289623 5.314980 4.316063 38 H 1.083731 2.128675 3.382133 3.866926 3.397313 39 H 2.144450 1.083741 2.155146 3.402671 3.866913 40 H 3.867127 3.402804 2.154058 1.083860 2.145779 41 H 3.386890 3.865699 3.390468 2.143842 1.082571 42 H 8.626658 9.735302 9.745523 8.641674 7.376130 43 H 8.476623 9.682580 9.910748 8.978752 7.666141 31 32 33 34 35 31 C 0.000000 32 H 15.055450 0.000000 33 H 13.469799 4.166247 0.000000 34 H 10.080548 5.608164 6.100421 0.000000 35 H 10.060963 8.049262 7.019859 4.189765 0.000000 36 H 8.617541 6.901685 4.890726 3.965357 5.168368 37 H 6.629011 9.737627 9.765833 5.034849 7.638003 38 H 4.579424 11.775303 11.298962 6.834482 8.521711 39 H 2.673704 14.054782 13.181146 8.999679 9.927839 40 H 2.673747 13.254575 11.207629 8.606342 8.155012 41 H 4.593722 10.782030 8.897386 6.280160 6.350918 42 H 11.048057 5.197446 2.573996 4.786995 6.240673 43 H 11.265883 4.803827 3.535354 4.773528 7.312088 36 37 38 39 40 36 H 0.000000 37 H 5.545509 0.000000 38 H 6.629099 2.243874 0.000000 39 H 8.329206 4.694243 2.450988 0.000000 40 H 6.515904 6.336709 4.950761 4.297717 0.000000 41 H 4.101165 4.789998 4.289822 4.949440 2.475353 42 H 2.493622 7.477625 8.874494 10.710511 8.890324 43 H 3.188924 6.908077 8.536282 10.564160 9.396133 41 42 43 41 H 0.000000 42 H 6.541257 0.000000 43 H 7.015446 1.774836 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200486 0.0637935 0.0616297 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3965250813 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.001681 0.000293 0.000078 Rot= 1.000000 -0.000006 0.000019 -0.000027 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 2449 2408. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2217 163. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11944801 A.U. after 10 cycles NFock= 10 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 0.000008529 -0.000090985 0.000056363 2 9 0.000218122 0.000071770 0.000036764 3 9 0.000276637 0.000024469 -0.000005009 4 8 0.000003144 -0.000097698 -0.000344076 5 1 -0.000004526 -0.000040016 0.000148929 6 7 -0.000013238 0.000175203 0.000112158 7 7 -0.000148923 -0.000085709 0.000035665 8 7 0.000001048 0.000100570 0.000123099 9 7 0.000046138 0.000043139 -0.000075128 10 7 -0.000223580 0.000379982 0.000847493 11 6 0.000090700 -0.000146914 0.000099486 12 6 0.000030066 0.000063858 -0.000313573 13 6 0.000165317 -0.000057706 -0.000109749 14 6 0.000090384 0.000232817 0.000128958 15 6 -0.000213641 -0.000097009 0.000155363 16 6 0.000236692 0.000101592 0.000064602 17 6 -0.000398390 -0.000130885 -0.000217176 18 6 0.000002672 0.000074412 0.000143141 19 6 0.000193145 -0.000196764 -0.000230777 20 6 -0.000379784 0.000103528 0.000117701 21 6 0.000013457 0.000025042 -0.000166223 22 6 -0.000016591 0.000130637 0.000043834 23 6 -0.000044841 -0.000059802 -0.000033812 24 6 -0.000022999 -0.000082247 0.000043212 25 6 -0.000010155 -0.000066170 -0.000018166 26 6 -0.000051001 -0.000076700 0.000028656 27 6 -0.000037396 -0.000080293 0.000037142 28 6 0.000034132 0.000031421 -0.000017530 29 6 0.000045716 0.000047685 -0.000065354 30 6 0.000029124 0.000165252 0.000082819 31 6 0.000208563 -0.000420248 -0.000893636 32 1 -0.000011783 0.000005520 0.000032850 33 1 -0.000020202 -0.000023301 0.000050053 34 1 -0.000014402 0.000015977 0.000044205 35 1 -0.000003795 -0.000024019 0.000053548 36 1 -0.000000533 -0.000025457 -0.000019415 37 1 0.000004617 0.000046925 0.000011850 38 1 -0.000004341 0.000048681 0.000019671 39 1 0.000005434 -0.000006714 -0.000023931 40 1 0.000006020 -0.000002762 -0.000013037 41 1 -0.000016902 -0.000014826 0.000028830 42 1 0.000057392 -0.000058602 0.000022069 43 1 -0.000130026 -0.000003654 -0.000021869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000893636 RMS 0.000164084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000954980 RMS 0.000086615 Search for a local minimum. Step number 8 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -6.90D-06 DEPred=-6.58D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.24D-02 DXNew= 5.0454D-01 6.7172D-02 Trust test= 1.05D+00 RLast= 2.24D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00285 0.00888 0.01053 0.01094 0.01152 Eigenvalues --- 0.01442 0.01582 0.01631 0.01639 0.01705 Eigenvalues --- 0.01773 0.01803 0.01863 0.02011 0.02049 Eigenvalues --- 0.02114 0.02123 0.02136 0.02173 0.02178 Eigenvalues --- 0.02208 0.02209 0.02230 0.02235 0.02240 Eigenvalues --- 0.02255 0.02336 0.02398 0.02491 0.02511 Eigenvalues --- 0.02522 0.02565 0.02655 0.02721 0.02902 Eigenvalues --- 0.03757 0.04658 0.05505 0.05750 0.06476 Eigenvalues --- 0.08521 0.09143 0.09234 0.10946 0.12721 Eigenvalues --- 0.12913 0.15729 0.15848 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16107 Eigenvalues --- 0.16917 0.17587 0.17901 0.20440 0.21077 Eigenvalues --- 0.22027 0.22839 0.22973 0.23173 0.23281 Eigenvalues --- 0.23849 0.24130 0.24399 0.24515 0.24619 Eigenvalues --- 0.24882 0.24998 0.25002 0.25914 0.26256 Eigenvalues --- 0.29098 0.29397 0.30439 0.30494 0.30995 Eigenvalues --- 0.33224 0.33264 0.34347 0.34512 0.34990 Eigenvalues --- 0.35250 0.35257 0.35312 0.35368 0.35453 Eigenvalues --- 0.35472 0.35497 0.35648 0.35792 0.35810 Eigenvalues --- 0.35926 0.36006 0.36049 0.40362 0.41019 Eigenvalues --- 0.42144 0.42564 0.42768 0.46029 0.46281 Eigenvalues --- 0.47005 0.47770 0.48053 0.48627 0.49522 Eigenvalues --- 0.50176 0.50697 0.51994 0.52483 0.53456 Eigenvalues --- 0.54643 0.55732 0.56338 0.58678 0.60686 Eigenvalues --- 0.62025 0.64926 1.47697 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-8.96710732D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.93944 -0.49445 -0.23429 -0.32069 -0.05089 RFO-DIIS coefs: 0.06800 0.09288 Iteration 1 RMS(Cart)= 0.00477409 RMS(Int)= 0.00000803 Iteration 2 RMS(Cart)= 0.00001111 RMS(Int)= 0.00000311 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29483 0.00011 -0.00007 0.00035 0.00029 3.29511 R2 3.24090 -0.00002 0.00034 -0.00030 0.00005 3.24094 R3 2.54170 -0.00023 -0.00126 0.00037 -0.00089 2.54082 R4 2.55652 0.00026 0.00157 -0.00042 0.00116 2.55767 R5 1.85513 -0.00013 0.00097 -0.00076 0.00022 1.85535 R6 2.60613 0.00016 -0.00057 0.00052 -0.00005 2.60608 R7 2.55788 0.00014 -0.00057 0.00053 -0.00004 2.55785 R8 2.49728 -0.00015 -0.00109 0.00030 -0.00079 2.49648 R9 2.56023 0.00003 0.00075 -0.00057 0.00018 2.56041 R10 2.49282 -0.00007 0.00009 -0.00013 -0.00004 2.49278 R11 2.53101 0.00011 0.00101 -0.00031 0.00071 2.53172 R12 2.74766 -0.00015 -0.00042 0.00005 -0.00038 2.74728 R13 2.45515 -0.00002 -0.00052 0.00029 -0.00023 2.45492 R14 2.60311 0.00011 0.00009 0.00008 0.00017 2.60328 R15 2.18667 0.00095 -0.00148 0.00166 0.00017 2.18684 R16 2.04208 -0.00002 0.00011 -0.00018 -0.00008 2.04200 R17 2.04079 -0.00002 0.00011 -0.00015 -0.00005 2.04074 R18 2.86484 0.00000 0.00074 -0.00013 0.00061 2.86545 R19 2.05094 -0.00003 -0.00005 -0.00009 -0.00015 2.05079 R20 2.06519 -0.00009 0.00017 -0.00038 -0.00020 2.06498 R21 2.95917 -0.00000 0.00095 0.00047 0.00142 2.96059 R22 2.77391 0.00001 -0.00055 -0.00006 -0.00060 2.77330 R23 2.79588 -0.00013 -0.00069 -0.00034 -0.00103 2.79485 R24 2.77608 -0.00004 -0.00025 -0.00027 -0.00054 2.77555 R25 2.98760 -0.00009 0.00087 -0.00049 0.00038 2.98799 R26 2.53959 0.00009 0.00062 -0.00012 0.00051 2.54009 R27 2.04345 -0.00001 0.00003 -0.00007 -0.00004 2.04340 R28 2.73412 0.00004 -0.00093 0.00019 -0.00074 2.73338 R29 2.54793 0.00007 0.00050 0.00027 0.00077 2.54871 R30 2.05711 0.00000 0.00033 -0.00016 0.00018 2.05729 R31 2.51980 -0.00018 -0.00001 0.00012 0.00010 2.51990 R32 2.79137 0.00006 -0.00004 0.00013 0.00009 2.79146 R33 2.04985 -0.00003 0.00010 -0.00015 -0.00004 2.04981 R34 2.57993 -0.00000 -0.00004 0.00008 0.00004 2.57997 R35 2.04013 -0.00003 0.00019 -0.00024 -0.00005 2.04008 R36 2.78653 0.00002 -0.00016 0.00018 0.00002 2.78655 R37 2.64448 0.00006 -0.00022 0.00027 0.00005 2.64453 R38 2.64272 0.00013 0.00028 0.00013 0.00040 2.64313 R39 2.61412 -0.00005 -0.00033 0.00012 -0.00021 2.61391 R40 2.04795 -0.00005 0.00030 -0.00035 -0.00005 2.04791 R41 2.64271 0.00006 0.00010 0.00005 0.00016 2.64287 R42 2.04797 -0.00002 0.00023 -0.00019 0.00004 2.04801 R43 2.64071 0.00004 -0.00006 0.00012 0.00006 2.64077 R44 2.70942 -0.00005 0.00025 -0.00029 -0.00004 2.70938 R45 2.61612 -0.00010 -0.00035 0.00002 -0.00033 2.61579 R46 2.04820 -0.00000 0.00029 -0.00019 0.00010 2.04829 R47 2.04576 -0.00004 0.00003 -0.00012 -0.00010 2.04567 A1 1.55369 0.00003 0.00019 -0.00020 -0.00000 1.55369 A2 1.86846 0.00011 -0.00070 0.00100 0.00030 1.86876 A3 1.79667 0.00001 0.00131 -0.00130 0.00001 1.79667 A4 1.79631 -0.00008 0.00060 -0.00098 -0.00038 1.79593 A5 1.90781 0.00007 -0.00075 0.00070 -0.00004 1.90777 A6 2.09682 -0.00025 -0.00021 -0.00078 -0.00099 2.09583 A7 2.27846 0.00018 0.00099 0.00006 0.00105 2.27951 A8 1.95492 -0.00001 0.00030 -0.00031 -0.00002 1.95490 A9 1.99780 0.00004 -0.00087 0.00126 0.00040 1.99819 A10 2.15939 0.00000 0.00040 -0.00044 -0.00005 2.15934 A11 2.12600 -0.00005 0.00047 -0.00082 -0.00035 2.12565 A12 1.92616 -0.00005 -0.00030 0.00033 0.00003 1.92619 A13 2.21139 0.00008 0.00006 0.00018 0.00024 2.21163 A14 2.14564 -0.00003 0.00024 -0.00051 -0.00027 2.14536 A15 1.93194 -0.00027 -0.00016 -0.00055 -0.00071 1.93123 A16 1.88817 0.00010 0.00019 0.00053 0.00071 1.88888 A17 1.90252 0.00009 -0.00001 -0.00000 -0.00001 1.90250 A18 1.95997 0.00011 0.00001 0.00084 0.00084 1.96081 A19 1.87566 -0.00000 -0.00064 -0.00055 -0.00119 1.87448 A20 1.90487 -0.00003 0.00063 -0.00029 0.00034 1.90521 A21 1.97266 -0.00011 -0.00091 -0.00014 -0.00105 1.97161 A22 2.00622 -0.00001 0.00016 -0.00030 -0.00014 2.00609 A23 2.00593 0.00006 -0.00011 0.00041 0.00029 2.00622 A24 2.12566 0.00009 0.00043 0.00004 0.00046 2.12612 A25 2.10587 0.00007 0.00082 0.00029 0.00111 2.10698 A26 2.03449 0.00004 -0.00141 0.00017 -0.00124 2.03326 A27 2.15366 -0.00007 -0.00007 -0.00028 -0.00035 2.15331 A28 1.94524 0.00001 0.00130 -0.00026 0.00104 1.94628 A29 2.07872 0.00002 -0.00024 0.00036 0.00012 2.07883 A30 2.10208 -0.00002 -0.00014 0.00021 0.00007 2.10215 A31 2.09947 0.00007 -0.00016 0.00045 0.00029 2.09976 A32 2.08282 -0.00003 0.00035 -0.00033 0.00002 2.08284 A33 2.10079 -0.00003 -0.00020 -0.00011 -0.00032 2.10047 A34 2.10772 0.00005 0.00058 -0.00031 0.00026 2.10798 A35 2.07160 0.00008 -0.00024 0.00033 0.00009 2.07169 A36 2.08791 -0.00013 -0.00037 -0.00017 -0.00054 2.08737 A37 2.03272 -0.00001 0.00199 -0.00045 0.00155 2.03426 A38 2.06233 -0.00001 -0.00114 0.00018 -0.00096 2.06137 A39 2.17308 0.00002 -0.00059 0.00011 -0.00047 2.17260 A40 2.13049 0.00003 -0.00172 0.00005 -0.00167 2.12882 A41 2.05539 -0.00009 -0.00075 -0.00025 -0.00099 2.05440 A42 2.11408 0.00008 -0.00056 -0.00001 -0.00057 2.11352 A43 2.10582 0.00001 0.00149 0.00025 0.00174 2.10756 A44 2.18895 0.00004 -0.00034 0.00034 0.00000 2.18895 A45 2.02739 -0.00004 0.00030 -0.00048 -0.00017 2.02722 A46 2.14647 -0.00004 -0.00055 -0.00010 -0.00065 2.14582 A47 1.93093 0.00002 -0.00002 -0.00016 -0.00018 1.93076 A48 1.94053 0.00000 0.00022 0.00009 0.00031 1.94084 A49 1.98895 -0.00003 -0.00018 0.00019 0.00001 1.98896 A50 2.19525 0.00001 -0.00031 -0.00006 -0.00037 2.19489 A51 2.09870 0.00002 0.00048 -0.00014 0.00034 2.09904 A52 1.93377 -0.00001 -0.00033 0.00027 -0.00007 1.93370 A53 2.09991 0.00004 0.00104 -0.00047 0.00057 2.10048 A54 2.24949 -0.00003 -0.00071 0.00020 -0.00051 2.24899 A55 1.99340 0.00002 0.00003 0.00004 0.00007 1.99347 A56 2.07776 0.00001 -0.00008 0.00006 -0.00003 2.07773 A57 2.21202 -0.00003 0.00006 -0.00010 -0.00004 2.21198 A58 2.12024 -0.00003 0.00005 -0.00012 -0.00007 2.12017 A59 2.08871 0.00001 -0.00011 0.00007 -0.00004 2.08867 A60 2.07423 0.00002 0.00006 0.00005 0.00011 2.07434 A61 2.10881 -0.00002 -0.00003 -0.00004 -0.00007 2.10874 A62 2.10141 0.00002 -0.00026 0.00030 0.00004 2.10146 A63 2.07297 -0.00001 0.00028 -0.00026 0.00003 2.07299 A64 2.09043 -0.00003 0.00031 -0.00033 -0.00002 2.09041 A65 2.09879 -0.00000 0.00025 -0.00021 0.00005 2.09883 A66 2.09397 0.00004 -0.00056 0.00053 -0.00003 2.09395 A67 2.09372 0.00007 -0.00055 0.00062 0.00007 2.09379 A68 2.09411 -0.00005 0.00013 -0.00027 -0.00013 2.09398 A69 2.09535 -0.00002 0.00041 -0.00036 0.00006 2.09541 A70 2.09035 -0.00004 0.00055 -0.00051 0.00004 2.09039 A71 2.09359 0.00003 -0.00065 0.00057 -0.00009 2.09350 A72 2.09925 0.00000 0.00010 -0.00006 0.00004 2.09929 A73 2.10884 -0.00001 -0.00034 0.00020 -0.00014 2.10870 A74 2.07654 0.00001 -0.00038 0.00027 -0.00010 2.07643 A75 2.09781 -0.00000 0.00072 -0.00047 0.00025 2.09806 A76 3.14108 0.00004 -0.00073 0.00054 -0.00020 3.14088 A77 3.14131 0.00003 -0.00051 0.00218 0.00166 3.14298 D1 0.00878 0.00003 -0.00091 0.00111 0.00020 0.00898 D2 3.12477 0.00002 -0.00135 0.00078 -0.00056 3.12421 D3 -0.00767 -0.00003 0.00091 -0.00099 -0.00008 -0.00775 D4 3.13817 -0.00001 0.00058 -0.00046 0.00012 3.13829 D5 -0.82083 0.00005 -0.00231 0.00282 0.00051 -0.82032 D6 1.72737 0.00004 -0.00264 0.00226 -0.00037 1.72700 D7 2.94989 0.00001 -0.00234 0.00195 -0.00039 2.94951 D8 -0.00879 0.00006 -0.00105 0.00251 0.00145 -0.00734 D9 3.13420 -0.00001 0.00043 -0.00082 -0.00040 3.13381 D10 0.00771 -0.00003 0.00023 -0.00102 -0.00079 0.00692 D11 -3.13194 -0.00002 0.00248 -0.00221 0.00026 -3.13168 D12 -0.00093 0.00004 -0.00118 0.00207 0.00089 -0.00003 D13 3.12739 0.00004 0.00124 0.00090 0.00214 3.12953 D14 0.00614 -0.00007 0.00139 -0.00287 -0.00148 0.00466 D15 -3.13683 0.00001 -0.00006 0.00039 0.00033 -3.13649 D16 -0.00453 -0.00001 0.00062 -0.00067 -0.00005 -0.00459 D17 3.13521 -0.00002 -0.00153 0.00047 -0.00106 3.13415 D18 -3.13102 0.00000 -0.00212 0.00067 -0.00145 -3.13247 D19 0.00872 -0.00001 -0.00427 0.00181 -0.00246 0.00627 D20 -0.85817 0.00002 -0.00395 0.00119 -0.00275 -0.86092 D21 -3.01250 -0.00001 -0.00397 0.00015 -0.00382 -3.01632 D22 1.20132 -0.00008 -0.00483 0.00020 -0.00463 1.19669 D23 2.26694 0.00001 -0.00096 -0.00026 -0.00122 2.26572 D24 0.11261 -0.00002 -0.00099 -0.00131 -0.00230 0.11031 D25 -1.95676 -0.00009 -0.00184 -0.00126 -0.00310 -1.95986 D26 -0.00730 -0.00002 0.00064 -0.00090 -0.00026 -0.00756 D27 -3.12485 -0.00001 0.00106 -0.00060 0.00047 -3.12439 D28 0.00117 -0.00000 0.00009 0.00012 0.00020 0.00138 D29 -3.13999 0.00000 -0.00052 0.00042 -0.00009 -3.14008 D30 1.14788 -0.00005 0.00329 -0.00104 0.00225 1.15013 D31 -1.35460 0.00002 0.00378 -0.00030 0.00349 -1.35111 D32 -2.66285 -0.00001 0.00290 -0.00008 0.00282 -2.66004 D33 -3.02299 -0.00004 0.00342 -0.00017 0.00324 -3.01974 D34 0.75773 0.00003 0.00391 0.00057 0.00448 0.76221 D35 -0.55053 0.00000 0.00302 0.00079 0.00381 -0.54672 D36 -0.92793 -0.00000 0.00378 -0.00039 0.00339 -0.92453 D37 2.85279 0.00006 0.00427 0.00035 0.00463 2.85741 D38 1.54453 0.00003 0.00339 0.00057 0.00395 1.54848 D39 -0.03513 0.00006 -0.00044 0.00015 -0.00029 -0.03541 D40 -2.56643 0.00009 -0.00052 0.00092 0.00039 -2.56604 D41 2.45612 -0.00004 -0.00129 -0.00055 -0.00184 2.45427 D42 -0.07519 -0.00001 -0.00138 0.00022 -0.00116 -0.07635 D43 0.09748 0.00000 -0.00076 0.00056 -0.00019 0.09729 D44 2.67176 -0.00000 -0.00027 0.00046 0.00019 2.67195 D45 -2.36313 0.00003 -0.00008 -0.00022 -0.00030 -2.36342 D46 0.21115 0.00002 0.00041 -0.00032 0.00008 0.21123 D47 -2.86809 0.00006 0.00488 0.00094 0.00582 -2.86227 D48 0.28895 0.00006 0.00574 0.00050 0.00625 0.29520 D49 -0.26645 0.00000 0.00462 0.00023 0.00485 -0.26160 D50 2.89058 0.00000 0.00548 -0.00021 0.00528 2.89586 D51 2.30488 0.00002 0.00610 0.00080 0.00689 2.31177 D52 -0.82127 0.00002 0.00696 0.00036 0.00732 -0.81395 D53 0.05251 -0.00003 -0.00802 -0.00100 -0.00902 0.04348 D54 3.06091 -0.00004 -0.00638 -0.00109 -0.00748 3.05342 D55 -2.50582 -0.00002 -0.00730 -0.00040 -0.00770 -2.51353 D56 0.50257 -0.00002 -0.00566 -0.00049 -0.00617 0.49641 D57 1.21468 -0.00005 -0.00877 -0.00102 -0.00980 1.20489 D58 -2.06010 -0.00005 -0.00713 -0.00112 -0.00826 -2.06836 D59 -0.20847 -0.00002 -0.00175 -0.00058 -0.00233 -0.21079 D60 -2.56129 -0.00001 -0.00146 -0.00041 -0.00186 -2.56316 D61 2.31098 0.00001 0.00033 -0.00011 0.00021 2.31120 D62 -0.04184 0.00002 0.00062 0.00006 0.00068 -0.04116 D63 3.13486 -0.00000 -0.00096 0.00043 -0.00052 3.13434 D64 -0.20022 -0.00000 -0.00118 -0.00045 -0.00163 -0.20184 D65 -0.02234 -0.00000 -0.00183 0.00087 -0.00096 -0.02329 D66 2.92577 -0.00000 -0.00205 -0.00001 -0.00206 2.92371 D67 -2.84796 0.00003 -0.00113 -0.00014 -0.00125 -2.84921 D68 0.47073 0.00001 -0.00264 0.00080 -0.00184 0.46889 D69 0.48312 0.00003 -0.00101 0.00080 -0.00019 0.48293 D70 -2.48138 0.00001 -0.00252 0.00173 -0.00078 -2.48216 D71 -0.25267 -0.00009 -0.00033 -0.00115 -0.00148 -0.25414 D72 2.69932 -0.00008 0.00124 -0.00215 -0.00089 2.69843 D73 2.75374 0.00005 0.00550 0.00087 0.00636 2.76010 D74 -0.25014 0.00007 0.00382 0.00098 0.00479 -0.24535 D75 -0.09362 -0.00000 0.00444 -0.00041 0.00403 -0.08959 D76 3.02090 -0.00001 0.00397 -0.00075 0.00322 3.02412 D77 1.24252 0.00002 0.00433 0.00012 0.00445 1.24698 D78 -1.92615 0.00001 0.00386 -0.00022 0.00364 -1.92251 D79 -2.69154 0.00001 0.00394 -0.00015 0.00379 -2.68775 D80 0.42297 0.00000 0.00347 -0.00048 0.00298 0.42595 D81 0.00545 0.00002 -0.00077 0.00072 -0.00005 0.00540 D82 -3.13661 0.00002 -0.00011 0.00039 0.00027 -3.13634 D83 -3.14085 0.00000 -0.00040 0.00013 -0.00027 -3.14112 D84 0.00027 -0.00000 0.00026 -0.00020 0.00005 0.00032 D85 -3.11978 -0.00002 -0.00340 -0.00086 -0.00426 -3.12404 D86 0.02188 -0.00002 -0.00344 -0.00094 -0.00438 0.01751 D87 0.02231 -0.00002 -0.00409 -0.00051 -0.00460 0.01771 D88 -3.11922 -0.00002 -0.00413 -0.00059 -0.00472 -3.12393 D89 -3.14020 -0.00000 -0.00031 -0.00003 -0.00033 -3.14053 D90 0.00297 -0.00001 -0.00052 -0.00008 -0.00060 0.00236 D91 0.00133 -0.00000 -0.00027 0.00005 -0.00022 0.00111 D92 -3.13869 -0.00000 -0.00048 -0.00001 -0.00049 -3.13918 D93 3.14072 0.00000 0.00027 0.00003 0.00030 3.14102 D94 -0.00086 0.00000 0.00026 -0.00002 0.00023 -0.00063 D95 -0.00080 0.00000 0.00023 -0.00005 0.00018 -0.00062 D96 3.14080 0.00000 0.00022 -0.00010 0.00012 3.14092 D97 -0.00088 0.00000 0.00011 0.00001 0.00012 -0.00076 D98 3.14159 -0.00000 -0.00002 -0.00004 -0.00006 3.14152 D99 3.13917 0.00000 0.00032 0.00007 0.00039 3.13955 D100 -0.00155 0.00000 0.00019 0.00001 0.00020 -0.00135 D101 -0.00011 -0.00000 0.00008 -0.00007 0.00001 -0.00009 D102 -3.14116 -0.00000 0.00014 -0.00017 -0.00003 -3.14120 D103 3.14061 0.00000 0.00022 -0.00002 0.00020 3.14081 D104 -0.00044 0.00000 0.00027 -0.00012 0.00015 -0.00029 D105 0.00063 0.00000 -0.00012 0.00007 -0.00005 0.00058 D106 -3.14130 0.00000 -0.00012 0.00008 -0.00004 -3.14134 D107 -3.14150 0.00000 -0.00017 0.00017 0.00000 -3.14150 D108 -0.00024 0.00000 -0.00018 0.00018 0.00000 -0.00024 D109 -0.00016 -0.00000 -0.00004 -0.00001 -0.00005 -0.00022 D110 3.14142 0.00000 -0.00003 0.00004 0.00001 3.14143 D111 -3.14142 -0.00000 -0.00004 -0.00002 -0.00006 -3.14148 D112 0.00016 0.00000 -0.00002 0.00003 0.00001 0.00017 Item Value Threshold Converged? Maximum Force 0.000955 0.000002 NO RMS Force 0.000087 0.000001 NO Maximum Displacement 0.022887 0.000006 NO RMS Displacement 0.004773 0.000004 NO Predicted change in Energy=-4.442384D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.729306 5.276964 7.315602 2 9 0 -1.129140 7.890864 3.788392 3 9 0 3.832482 9.715903 3.947997 4 8 0 3.137689 5.675934 4.876768 5 1 0 3.369651 5.430086 3.954974 6 7 0 5.332539 7.398722 0.969603 7 7 0 4.486058 6.004237 2.515973 8 7 0 4.998102 7.109711 3.108868 9 7 0 2.016992 7.546885 8.469963 10 7 0 -0.452103 9.374173 15.434268 11 6 0 4.708006 6.227550 1.234977 12 6 0 5.493209 7.926935 2.169783 13 6 0 4.934017 7.257629 4.553703 14 6 0 3.529867 6.985684 5.057359 15 6 0 2.383003 8.043885 4.918113 16 6 0 1.043742 7.523234 4.567899 17 6 0 0.089007 8.355270 4.117389 18 6 0 0.285145 9.785279 4.211248 19 6 0 1.561380 10.221172 4.195077 20 6 0 2.591763 9.396114 4.384125 21 6 0 3.040782 7.613932 6.290184 22 6 0 2.289611 6.927564 7.361024 23 6 0 1.086714 5.482697 8.892337 24 6 0 1.332059 6.743532 9.354982 25 6 0 0.941690 7.293376 10.666343 26 6 0 0.263188 6.516212 11.611884 27 6 0 -0.097649 7.046234 12.837514 28 6 0 0.218435 8.374624 13.139837 29 6 0 0.896643 9.160937 12.204651 30 6 0 1.252346 8.620320 10.981022 31 6 0 -0.153052 8.928343 14.409096 32 1 0 4.408148 5.521661 0.473756 33 1 0 5.949737 8.877951 2.400791 34 1 0 0.835946 6.469339 4.691940 35 1 0 -0.575100 10.406008 4.455944 36 1 0 3.648888 8.417835 6.690869 37 1 0 0.574296 4.668970 9.382988 38 1 0 0.011881 5.484530 11.395330 39 1 0 -0.622980 6.436075 13.562962 40 1 0 1.141686 10.190375 12.439332 41 1 0 1.777726 9.223060 10.251276 42 1 0 5.277775 8.254983 4.808354 43 1 0 5.595518 6.521207 5.016502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.238740 0.000000 3 F 5.955527 5.289040 0.000000 4 O 2.844404 4.929128 4.203178 0.000000 5 H 3.742726 5.130525 4.310741 0.981809 0.000000 6 N 7.599793 7.066899 4.060828 4.801177 4.079325 7 N 5.582566 6.058783 4.031664 2.738472 1.909643 8 N 5.633880 6.214101 2.975743 2.939783 2.487748 9 N 2.562783 5.650980 5.333744 4.203270 5.166783 10 N 9.351920 11.759465 12.264130 11.748379 12.725400 11 C 6.837417 6.584741 4.505066 4.004099 3.134570 12 C 6.904258 6.817383 3.020011 4.235947 3.732381 13 C 4.671327 6.143986 2.761045 2.415145 2.479038 14 C 3.355802 4.912837 2.962491 1.379081 1.913323 15 C 3.719023 3.692538 2.416145 2.485650 2.955174 16 C 3.614636 2.337563 3.601271 2.809365 3.188541 17 C 4.732348 1.344542 3.986681 4.129160 4.398375 18 C 5.661053 2.401628 3.557769 5.046448 5.342991 19 C 5.849023 3.582545 2.339712 4.858873 5.126597 20 C 5.128820 4.057807 1.353461 3.792160 4.064315 21 C 2.869298 4.870718 3.245137 2.400619 3.214115 22 C 1.743699 5.037807 4.669480 2.908151 3.874287 23 C 1.715034 6.062963 7.064402 4.513162 5.439863 24 C 2.543167 6.193608 6.657522 4.945146 5.919206 25 C 3.989201 7.207742 7.704641 6.399822 7.376267 26 C 4.705664 8.064444 9.039527 7.370931 8.334149 27 C 6.079440 9.146801 10.079513 8.701644 9.671277 28 C 6.767566 9.460418 9.967462 9.169695 10.147028 29 C 6.299315 8.749302 8.780631 8.418159 9.385743 30 C 4.984057 7.611669 7.571053 7.034618 8.001620 31 C 8.197164 10.715804 11.222269 10.595868 11.573067 32 H 7.351662 6.874699 5.476624 4.585235 3.633971 33 H 7.411782 7.280816 2.752957 4.928589 4.578221 34 H 3.017193 2.588183 4.480274 2.441654 2.835987 35 H 6.308329 2.660552 4.490104 6.027893 6.369601 36 H 3.733652 5.615302 3.040072 3.327208 4.060756 37 H 2.444951 6.676959 8.101014 5.281191 6.152774 38 H 4.431344 8.059644 9.378927 7.231802 8.163116 39 H 6.775418 9.895192 11.093060 9.495811 10.453064 40 H 7.123167 9.234888 8.920105 9.030868 9.980405 41 H 4.918556 7.210650 6.648025 6.581560 7.520923 42 H 5.267497 6.497804 2.227863 3.352035 3.514148 43 H 4.667076 6.971746 3.802115 2.602870 2.696640 6 7 8 9 10 6 N 0.000000 7 N 2.247750 0.000000 8 N 2.184451 1.354912 0.000000 9 N 8.201841 6.627673 6.149755 0.000000 10 N 15.703217 14.234614 13.665578 7.611633 0.000000 11 C 1.353554 1.319121 2.091370 7.831170 15.432039 12 C 1.321081 2.197947 1.339727 7.205609 14.607799 13 C 3.608947 2.433927 1.453800 4.891810 12.323829 14 C 4.486644 2.887244 2.442891 3.774865 11.368430 15 C 4.970585 3.788572 3.314331 3.605082 10.972558 16 C 5.599733 4.285707 4.235179 4.021676 11.123916 17 C 6.190167 5.236979 5.164083 4.828614 11.375531 18 C 6.456013 5.900670 5.530450 5.113351 11.254720 19 C 5.708900 5.399599 4.761523 5.063008 11.449496 20 C 4.812524 4.310821 3.555895 4.521514 11.461731 21 C 5.797158 4.350242 3.769100 2.409166 9.945500 22 C 7.094481 5.399206 5.044793 1.299087 8.870184 23 C 9.190641 7.244691 7.169006 2.303191 7.765849 24 C 9.313844 7.567450 7.251752 1.377595 6.860119 25 C 10.645065 8.980699 8.579257 2.458582 5.385674 26 C 11.820968 10.041431 9.750535 3.742964 4.825992 27 C 13.055975 11.341531 10.982589 4.878305 3.505435 28 C 13.237108 11.691785 11.183272 5.072246 2.590971 29 C 12.206919 10.803662 10.186401 4.219981 3.506425 30 C 10.879742 9.431746 8.847793 2.835906 4.827509 31 C 14.596280 13.096492 12.551373 6.472311 1.157227 32 H 2.150284 2.099905 3.132692 8.588276 16.195086 33 H 2.148802 3.227051 2.129238 7.353439 14.529326 34 H 5.910912 4.274864 4.498859 4.102370 11.202444 35 H 7.489895 6.982434 6.613680 5.568291 11.027394 36 H 6.050302 4.894493 4.045035 2.566479 9.704624 37 H 10.043777 8.015030 8.055548 3.346248 7.733720 38 H 11.860409 9.956471 9.806583 4.102627 5.626511 39 H 13.963795 12.178863 11.888584 5.843115 3.487607 40 H 12.526422 11.277483 10.555567 4.848720 3.489412 41 H 10.105164 8.805156 8.114866 2.457617 5.644324 42 H 3.933470 3.308728 2.068361 4.953937 12.124114 43 H 4.149287 2.784026 2.083821 5.077820 12.379135 11 12 13 14 15 11 C 0.000000 12 C 2.092443 0.000000 13 C 3.482252 2.538452 0.000000 14 C 4.071042 3.616457 1.516331 0.000000 15 C 4.719131 4.152153 2.694191 1.566676 0.000000 16 C 5.119960 5.070670 3.899357 2.590241 1.478969 17 C 5.845566 5.760386 4.986914 3.820841 2.449600 18 C 6.409159 5.894485 5.302669 4.368278 2.816579 19 C 5.883235 4.982431 4.503985 3.884180 2.436888 20 C 4.943219 3.934487 3.176166 2.672725 1.468757 21 C 5.500618 4.805213 2.593580 1.467568 1.581174 22 C 6.623224 6.181486 3.870772 2.616961 2.687510 23 C 8.503159 8.401442 6.064311 4.789052 4.902500 24 C 8.808957 8.387055 6.024174 4.833069 4.741435 25 C 10.211356 9.659672 7.300981 6.184985 5.973508 26 C 11.292472 10.885611 8.496132 7.338487 7.185678 27 C 12.585047 12.076167 9.694528 8.584483 8.358580 28 C 12.903173 12.180549 9.859316 8.844275 8.508320 29 C 11.977687 11.106293 8.857764 7.921450 7.520021 30 C 10.613780 9.803246 7.531405 6.553543 6.194315 31 C 14.299705 13.516059 11.215985 10.236835 9.863701 32 H 1.080580 3.136752 4.464984 4.891233 5.496829 33 H 3.150499 1.079914 2.879611 4.061256 4.444565 34 H 5.196335 5.493265 4.175487 2.767192 2.218949 35 H 7.466280 6.942385 6.346039 5.376901 3.813607 36 H 5.973762 4.907415 2.750476 2.175679 2.210196 37 H 9.268592 9.318818 7.002165 5.728318 5.881886 38 H 11.217773 11.005499 8.612732 7.402673 7.357096 39 H 13.432874 13.016719 10.617058 9.481218 9.292707 40 H 12.408069 11.380797 9.228538 8.394461 7.919408 41 H 9.942497 8.988619 6.803486 5.920525 5.495401 42 H 4.147787 2.667599 1.085233 2.174466 2.904533 43 H 3.895362 3.176531 1.092741 2.117622 3.556470 16 17 18 19 20 16 C 0.000000 17 C 1.344159 0.000000 18 C 2.412368 1.446445 0.000000 19 C 2.772331 2.378131 1.348718 0.000000 20 C 2.436765 2.723654 2.345596 1.333472 0.000000 21 C 2.638685 3.739464 4.078021 3.657295 2.647802 22 C 3.115856 4.171591 4.701649 4.626164 3.879042 23 C 4.781882 5.661027 6.408378 6.688999 6.156621 24 C 4.858726 5.619186 6.066815 6.226651 5.773427 25 C 6.103628 6.689057 6.950459 7.129747 6.827190 26 C 7.158287 7.718803 8.090530 8.391725 8.121367 27 C 8.361628 8.819807 9.058772 9.355444 9.176855 28 C 8.653561 9.023397 9.039585 9.231575 9.128999 29 C 7.811766 8.167324 8.041033 8.106741 8.005583 30 C 6.509628 6.966568 6.937034 6.979060 6.776057 31 C 10.012782 10.310491 10.243166 10.437282 10.404463 32 H 5.664585 6.321423 7.010452 6.636092 5.796691 33 H 5.531763 6.129279 6.015696 4.927614 3.934221 34 H 1.081323 2.108260 3.395571 3.853489 3.426902 35 H 3.308107 2.182013 1.088669 2.160269 3.324765 36 H 3.477657 4.393116 4.396952 3.720039 2.719488 37 H 5.617141 6.445994 7.280598 7.662617 7.169707 38 H 7.199643 7.824035 8.377478 8.756733 8.432869 39 H 9.212548 9.664837 9.974788 10.337101 10.165995 40 H 8.311600 8.586645 8.282459 8.254988 8.223134 41 H 5.977366 6.421012 6.247065 6.141708 5.925880 42 H 4.303523 5.235533 5.255920 4.248953 2.949036 43 H 4.682303 5.873147 6.285114 5.535228 4.205656 21 22 23 24 25 21 C 0.000000 22 C 1.477178 0.000000 23 C 3.889954 2.424773 0.000000 24 C 3.615289 2.219604 1.365262 0.000000 25 C 4.864125 3.588293 2.539034 1.474580 0.000000 26 C 6.102500 4.727093 3.023621 2.507542 1.399427 27 C 7.282826 5.975369 4.405881 3.776734 2.419770 28 C 7.447285 6.307015 5.211374 4.269163 2.794704 29 C 6.478540 5.512625 4.953484 3.762187 2.419959 30 C 5.120086 4.128647 3.772893 2.484491 1.398682 31 C 8.822980 7.723020 6.621490 5.702896 4.228448 32 H 6.330728 7.341609 9.050190 9.477946 10.910735 33 H 5.018679 6.465635 8.793003 8.616232 9.793404 34 H 2.953943 3.073618 4.322000 4.697369 6.031892 35 H 4.922877 5.361495 6.832437 6.407148 7.110428 36 H 1.084713 2.125476 4.475067 3.907490 4.939405 37 H 4.931712 3.483086 1.079565 2.208800 2.944399 38 H 6.306434 4.852425 2.724012 2.736965 2.160530 39 H 8.228232 6.869409 5.064260 4.650140 3.401993 40 H 6.932290 6.144337 5.894610 4.629274 3.402365 41 H 4.458122 3.726242 4.039124 2.673952 2.143576 42 H 2.758787 4.148167 6.475298 6.206850 7.351351 43 H 3.056630 4.073196 6.035719 6.086782 7.360371 26 27 28 29 30 26 C 0.000000 27 C 1.383219 0.000000 28 C 2.406313 1.398546 0.000000 29 C 2.783381 2.420972 1.397436 0.000000 30 C 2.409085 2.783307 2.406205 1.384218 0.000000 31 C 3.716991 2.452606 1.433745 2.452659 3.717756 32 H 11.925926 13.247227 13.642680 12.774541 11.400150 33 H 11.079661 12.200461 12.183114 11.033109 9.785306 34 H 6.943765 8.219172 8.682074 7.980552 6.659780 35 H 8.187839 9.042497 8.953559 7.984903 7.007487 36 H 6.268614 7.327965 7.304729 6.207160 4.918315 37 H 2.911541 4.246957 5.288897 5.314458 4.315859 38 H 1.083706 2.128570 3.382103 3.867011 3.397586 39 H 2.144393 1.083762 2.155223 3.402813 3.867065 40 H 3.867286 3.402958 2.154078 1.083911 2.145690 41 H 3.387050 3.865777 3.390431 2.143791 1.082520 42 H 8.628872 9.737745 9.748069 8.644089 7.378305 43 H 8.481322 9.687932 9.916489 8.984269 7.671044 31 32 33 34 35 31 C 0.000000 32 H 15.053362 0.000000 33 H 13.470187 4.165891 0.000000 34 H 10.072137 5.608190 6.099314 0.000000 35 H 10.071089 8.034141 7.009429 4.188568 0.000000 36 H 8.618955 6.900492 4.889825 3.962953 5.175885 37 H 6.628202 9.736524 9.765344 5.031473 7.649213 38 H 4.579284 11.773245 11.299343 6.825275 8.527635 39 H 2.673607 14.052605 13.181708 8.990251 9.934809 40 H 2.673769 13.252987 11.207680 8.600097 8.168741 41 H 4.593716 10.780508 8.896902 6.275041 6.365612 42 H 11.050861 5.197695 2.576040 4.788728 6.245578 43 H 11.272142 4.800571 3.538596 4.770907 7.313168 36 37 38 39 40 36 H 0.000000 37 H 5.545683 0.000000 38 H 6.630539 2.242982 0.000000 39 H 8.330779 4.693434 2.450942 0.000000 40 H 6.517114 6.336330 4.950897 4.297832 0.000000 41 H 4.101966 4.789770 4.289950 4.949539 2.475447 42 H 2.494726 7.477264 8.876559 10.713100 8.892963 43 H 3.192189 6.907217 8.540558 10.569718 9.402011 41 42 43 41 H 0.000000 42 H 6.543157 0.000000 43 H 7.019857 1.774899 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202606 0.0637976 0.0616365 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.5089498590 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.007189 -0.002463 0.001672 Rot= 1.000000 0.000038 0.000025 -0.000201 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3425 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1162 218. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945288 A.U. after 10 cycles NFock= 10 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 -0.000027460 -0.000081320 0.000063307 2 9 -0.000059546 -0.000076684 -0.000027285 3 9 0.000009094 -0.000081533 0.000066667 4 8 -0.000040855 -0.000073050 -0.000346986 5 1 -0.000023150 0.000015033 0.000219180 6 7 0.000068321 -0.000040503 -0.000123147 7 7 0.000185115 0.000055920 -0.000096234 8 7 0.000079884 0.000142744 -0.000039820 9 7 0.000000183 0.000053581 0.000024378 10 7 -0.000218744 0.000318231 0.000624568 11 6 -0.000251632 -0.000240535 -0.000039739 12 6 -0.000097839 0.000105294 0.000292656 13 6 -0.000090370 0.000019976 -0.000037846 14 6 0.000251699 0.000152297 0.000054782 15 6 -0.000190918 -0.000087411 0.000246465 16 6 0.000060549 0.000131582 0.000000891 17 6 0.000066896 -0.000017483 -0.000062343 18 6 -0.000035521 0.000078077 0.000118332 19 6 0.000066329 -0.000123606 -0.000130091 20 6 0.000028294 0.000103725 -0.000074245 21 6 -0.000064309 0.000008687 -0.000136382 22 6 0.000041534 -0.000002294 -0.000005114 23 6 -0.000007712 0.000034258 -0.000022026 24 6 -0.000009009 -0.000040137 0.000025227 25 6 0.000023821 0.000041621 -0.000007882 26 6 0.000004747 -0.000056139 -0.000071358 27 6 -0.000058509 0.000028171 0.000142173 28 6 -0.000027024 -0.000014263 -0.000044639 29 6 0.000006231 0.000134364 0.000068483 30 6 -0.000001150 -0.000097414 -0.000037568 31 6 0.000253546 -0.000371210 -0.000644632 32 1 0.000004852 -0.000013788 -0.000008614 33 1 0.000016152 -0.000013085 0.000055641 34 1 -0.000008714 -0.000008215 -0.000000028 35 1 0.000033057 -0.000002837 0.000020471 36 1 -0.000000907 0.000016594 -0.000030554 37 1 0.000011570 0.000004545 -0.000026162 38 1 -0.000003513 0.000035846 0.000016425 39 1 0.000012608 0.000003840 -0.000031389 40 1 -0.000002534 -0.000033605 -0.000019789 41 1 -0.000002227 0.000010217 0.000011945 42 1 0.000026375 -0.000014665 0.000019623 43 1 -0.000029215 -0.000004827 -0.000007337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000644632 RMS 0.000128146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000732479 RMS 0.000068345 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= -4.88D-06 DEPred=-4.44D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.35D-02 DXNew= 5.0454D-01 1.0043D-01 Trust test= 1.10D+00 RLast= 3.35D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00211 0.00746 0.01051 0.01094 0.01149 Eigenvalues --- 0.01445 0.01557 0.01623 0.01673 0.01725 Eigenvalues --- 0.01772 0.01803 0.01853 0.01988 0.02046 Eigenvalues --- 0.02113 0.02123 0.02131 0.02173 0.02178 Eigenvalues --- 0.02208 0.02209 0.02230 0.02235 0.02240 Eigenvalues --- 0.02298 0.02398 0.02428 0.02474 0.02501 Eigenvalues --- 0.02544 0.02599 0.02633 0.02899 0.03021 Eigenvalues --- 0.03698 0.04664 0.05500 0.05738 0.06458 Eigenvalues --- 0.08576 0.09194 0.09272 0.11059 0.12647 Eigenvalues --- 0.12967 0.15796 0.15849 0.15994 0.16000 Eigenvalues --- 0.16000 0.16001 0.16006 0.16044 0.16069 Eigenvalues --- 0.16812 0.17770 0.17875 0.20419 0.21024 Eigenvalues --- 0.22035 0.22864 0.23015 0.23105 0.23328 Eigenvalues --- 0.23910 0.24139 0.24389 0.24461 0.24656 Eigenvalues --- 0.24902 0.25000 0.25001 0.25914 0.26699 Eigenvalues --- 0.29382 0.30254 0.30509 0.30872 0.31541 Eigenvalues --- 0.33229 0.33534 0.34372 0.34597 0.35001 Eigenvalues --- 0.35252 0.35259 0.35349 0.35376 0.35453 Eigenvalues --- 0.35474 0.35540 0.35642 0.35726 0.35811 Eigenvalues --- 0.35940 0.36023 0.36112 0.40356 0.42126 Eigenvalues --- 0.42280 0.42755 0.43079 0.46028 0.46319 Eigenvalues --- 0.47035 0.48005 0.48257 0.48709 0.49561 Eigenvalues --- 0.50232 0.51253 0.52002 0.52636 0.54581 Eigenvalues --- 0.55032 0.55739 0.57075 0.58741 0.61555 Eigenvalues --- 0.64778 0.66772 1.42312 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-5.41721217D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07475 0.57599 -0.38813 -0.18711 -0.26181 RFO-DIIS coefs: 0.03620 0.08038 0.06973 Iteration 1 RMS(Cart)= 0.00260888 RMS(Int)= 0.00000402 Iteration 2 RMS(Cart)= 0.00000371 RMS(Int)= 0.00000324 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29511 0.00006 0.00006 0.00018 0.00025 3.29536 R2 3.24094 -0.00003 0.00020 -0.00021 -0.00001 3.24093 R3 2.54082 0.00009 -0.00099 0.00057 -0.00042 2.54040 R4 2.55767 -0.00003 0.00115 -0.00059 0.00057 2.55824 R5 1.85535 -0.00022 0.00050 -0.00059 -0.00008 1.85527 R6 2.60608 0.00009 -0.00017 0.00028 0.00011 2.60619 R7 2.55785 0.00015 -0.00028 0.00039 0.00011 2.55795 R8 2.49648 0.00026 -0.00078 0.00058 -0.00020 2.49629 R9 2.56041 0.00006 0.00056 -0.00039 0.00018 2.56059 R10 2.49278 -0.00008 0.00001 -0.00009 -0.00008 2.49269 R11 2.53172 -0.00019 0.00073 -0.00053 0.00020 2.53192 R12 2.74728 -0.00004 -0.00026 0.00009 -0.00017 2.74711 R13 2.45492 0.00006 -0.00035 0.00026 -0.00009 2.45483 R14 2.60328 0.00003 0.00023 -0.00010 0.00013 2.60341 R15 2.18684 0.00073 -0.00062 0.00093 0.00031 2.18715 R16 2.04200 0.00001 0.00004 -0.00005 -0.00001 2.04199 R17 2.04074 0.00001 0.00003 -0.00005 -0.00002 2.04072 R18 2.86545 -0.00009 0.00060 -0.00034 0.00026 2.86572 R19 2.05079 -0.00000 -0.00003 -0.00004 -0.00007 2.05072 R20 2.06498 -0.00002 -0.00002 -0.00010 -0.00012 2.06486 R21 2.96059 -0.00007 -0.00001 0.00050 0.00048 2.96107 R22 2.77330 0.00002 -0.00022 0.00003 -0.00018 2.77312 R23 2.79485 -0.00010 -0.00023 -0.00026 -0.00049 2.79436 R24 2.77555 -0.00005 0.00007 -0.00017 -0.00010 2.77545 R25 2.98799 -0.00005 0.00011 -0.00031 -0.00020 2.98778 R26 2.54009 -0.00004 0.00042 -0.00022 0.00020 2.54029 R27 2.04340 0.00001 0.00001 -0.00001 -0.00000 2.04340 R28 2.73338 0.00006 -0.00022 0.00007 -0.00015 2.73323 R29 2.54871 0.00003 0.00000 0.00021 0.00021 2.54892 R30 2.05729 -0.00002 0.00018 -0.00014 0.00004 2.05733 R31 2.51990 -0.00008 -0.00042 0.00022 -0.00020 2.51970 R32 2.79146 0.00006 -0.00001 0.00011 0.00011 2.79157 R33 2.04981 0.00000 0.00001 -0.00003 -0.00002 2.04979 R34 2.57997 -0.00001 -0.00006 0.00005 -0.00001 2.57996 R35 2.04008 -0.00002 0.00010 -0.00014 -0.00004 2.04004 R36 2.78655 0.00001 -0.00010 0.00011 0.00001 2.78656 R37 2.64453 0.00002 -0.00008 0.00012 0.00004 2.64457 R38 2.64313 -0.00003 0.00035 -0.00018 0.00017 2.64330 R39 2.61391 0.00007 -0.00030 0.00026 -0.00004 2.61386 R40 2.04791 -0.00004 0.00015 -0.00021 -0.00006 2.04785 R41 2.64287 -0.00002 0.00015 -0.00010 0.00006 2.64292 R42 2.04801 -0.00003 0.00013 -0.00015 -0.00001 2.04800 R43 2.64077 0.00002 0.00001 0.00004 0.00005 2.64082 R44 2.70938 -0.00005 0.00011 -0.00018 -0.00007 2.70932 R45 2.61579 0.00005 -0.00035 0.00023 -0.00012 2.61567 R46 2.04829 -0.00004 0.00019 -0.00019 0.00000 2.04830 R47 2.04567 -0.00000 -0.00004 -0.00001 -0.00005 2.04562 A1 1.55369 0.00000 0.00027 -0.00027 0.00000 1.55369 A2 1.86876 0.00005 -0.00051 0.00071 0.00021 1.86897 A3 1.79667 0.00004 0.00091 -0.00068 0.00023 1.79690 A4 1.79593 0.00015 0.00039 -0.00023 0.00016 1.79609 A5 1.90777 0.00002 -0.00048 0.00035 -0.00014 1.90763 A6 2.09583 -0.00002 -0.00038 -0.00008 -0.00046 2.09537 A7 2.27951 0.00001 0.00088 -0.00027 0.00061 2.28012 A8 1.95490 -0.00000 0.00019 -0.00018 0.00000 1.95491 A9 1.99819 -0.00016 -0.00059 0.00039 -0.00021 1.99799 A10 2.15934 0.00008 0.00033 -0.00017 0.00017 2.15951 A11 2.12565 0.00008 0.00026 -0.00022 0.00004 2.12569 A12 1.92619 -0.00005 -0.00024 0.00018 -0.00006 1.92613 A13 2.21163 0.00008 0.00021 0.00012 0.00033 2.21196 A14 2.14536 -0.00003 0.00002 -0.00029 -0.00027 2.14509 A15 1.93123 -0.00007 -0.00013 -0.00008 -0.00021 1.93102 A16 1.88888 0.00003 0.00026 0.00015 0.00041 1.88929 A17 1.90250 0.00002 -0.00002 -0.00008 -0.00010 1.90240 A18 1.96081 0.00000 0.00017 0.00018 0.00035 1.96116 A19 1.87448 0.00003 -0.00066 0.00009 -0.00057 1.87391 A20 1.90521 -0.00001 0.00038 -0.00027 0.00011 1.90532 A21 1.97161 0.00001 -0.00063 0.00014 -0.00048 1.97113 A22 2.00609 -0.00001 0.00007 -0.00032 -0.00025 2.00583 A23 2.00622 0.00003 -0.00024 0.00049 0.00025 2.00648 A24 2.12612 -0.00002 0.00041 -0.00014 0.00027 2.12639 A25 2.10698 -0.00000 0.00070 -0.00008 0.00062 2.10760 A26 2.03326 0.00010 -0.00068 0.00015 -0.00053 2.03273 A27 2.15331 -0.00015 -0.00035 -0.00036 -0.00071 2.15260 A28 1.94628 0.00001 0.00062 -0.00023 0.00039 1.94667 A29 2.07883 0.00005 0.00003 0.00037 0.00039 2.07923 A30 2.10215 -0.00004 0.00003 0.00024 0.00027 2.10243 A31 2.09976 0.00003 0.00018 0.00009 0.00029 2.10005 A32 2.08284 -0.00001 0.00001 -0.00007 -0.00006 2.08278 A33 2.10047 -0.00002 -0.00020 -0.00002 -0.00023 2.10024 A34 2.10798 -0.00005 0.00059 -0.00046 0.00012 2.10811 A35 2.07169 0.00009 -0.00001 0.00027 0.00026 2.07195 A36 2.08737 -0.00004 -0.00056 0.00007 -0.00048 2.08689 A37 2.03426 -0.00003 0.00055 -0.00022 0.00033 2.03460 A38 2.06137 0.00004 -0.00049 0.00028 -0.00021 2.06116 A39 2.17260 0.00000 -0.00000 -0.00007 -0.00007 2.17253 A40 2.12882 0.00001 -0.00002 -0.00030 -0.00032 2.12850 A41 2.05440 -0.00012 -0.00044 -0.00009 -0.00053 2.05388 A42 2.11352 0.00012 0.00015 -0.00009 0.00006 2.11358 A43 2.10756 -0.00000 0.00029 0.00022 0.00052 2.10808 A44 2.18895 0.00011 -0.00035 0.00044 0.00010 2.18904 A45 2.02722 -0.00010 0.00008 -0.00028 -0.00020 2.02702 A46 2.14582 0.00004 -0.00015 0.00007 -0.00008 2.14574 A47 1.93076 -0.00004 0.00031 -0.00045 -0.00014 1.93062 A48 1.94084 -0.00001 0.00011 -0.00005 0.00007 1.94091 A49 1.98896 -0.00003 -0.00023 0.00020 -0.00003 1.98893 A50 2.19489 0.00006 -0.00027 0.00017 -0.00010 2.19478 A51 2.09904 -0.00003 0.00050 -0.00036 0.00014 2.09918 A52 1.93370 0.00003 -0.00036 0.00036 0.00000 1.93371 A53 2.10048 -0.00004 0.00086 -0.00063 0.00024 2.10072 A54 2.24899 0.00000 -0.00051 0.00027 -0.00024 2.24875 A55 1.99347 -0.00000 0.00013 -0.00011 0.00003 1.99350 A56 2.07773 0.00000 -0.00002 0.00000 -0.00001 2.07772 A57 2.21198 0.00000 -0.00012 0.00010 -0.00002 2.21197 A58 2.12017 0.00001 -0.00009 0.00007 -0.00002 2.12015 A59 2.08867 -0.00000 -0.00003 0.00001 -0.00002 2.08865 A60 2.07434 -0.00001 0.00012 -0.00008 0.00004 2.07439 A61 2.10874 0.00000 -0.00007 0.00004 -0.00003 2.10871 A62 2.10146 0.00001 -0.00010 0.00014 0.00005 2.10150 A63 2.07299 -0.00002 0.00017 -0.00019 -0.00002 2.07297 A64 2.09041 -0.00003 0.00013 -0.00018 -0.00005 2.09036 A65 2.09883 -0.00000 0.00011 -0.00011 0.00000 2.09883 A66 2.09395 0.00003 -0.00024 0.00029 0.00005 2.09400 A67 2.09379 0.00004 -0.00020 0.00030 0.00010 2.09390 A68 2.09398 -0.00003 -0.00000 -0.00009 -0.00009 2.09389 A69 2.09541 -0.00001 0.00020 -0.00021 -0.00001 2.09540 A70 2.09039 -0.00004 0.00026 -0.00031 -0.00005 2.09035 A71 2.09350 0.00003 -0.00031 0.00033 0.00002 2.09353 A72 2.09929 0.00001 0.00005 -0.00002 0.00003 2.09931 A73 2.10870 0.00003 -0.00025 0.00023 -0.00002 2.10867 A74 2.07643 0.00000 -0.00018 0.00014 -0.00005 2.07639 A75 2.09806 -0.00003 0.00043 -0.00036 0.00007 2.09812 A76 3.14088 0.00006 -0.00015 0.00033 0.00019 3.14107 A77 3.14298 -0.00008 -0.00026 -0.00209 -0.00235 3.14063 D1 0.00898 0.00002 -0.00025 0.00020 -0.00005 0.00892 D2 3.12421 0.00002 -0.00069 0.00066 -0.00003 3.12418 D3 -0.00775 -0.00002 0.00023 -0.00016 0.00007 -0.00768 D4 3.13829 -0.00000 0.00025 -0.00011 0.00013 3.13843 D5 -0.82032 0.00006 -0.00047 0.00181 0.00134 -0.81898 D6 1.72700 0.00001 -0.00055 0.00130 0.00075 1.72775 D7 2.94951 0.00001 -0.00050 0.00107 0.00057 2.95008 D8 -0.00734 -0.00005 -0.00064 -0.00035 -0.00099 -0.00833 D9 3.13381 0.00001 0.00022 -0.00004 0.00019 3.13400 D10 0.00692 0.00003 0.00022 0.00013 0.00035 0.00726 D11 -3.13168 0.00001 0.00140 -0.00091 0.00049 -3.13119 D12 -0.00003 -0.00003 -0.00060 -0.00030 -0.00091 -0.00094 D13 3.12953 -0.00003 0.00106 -0.00107 -0.00002 3.12951 D14 0.00466 0.00005 0.00078 0.00041 0.00119 0.00585 D15 -3.13649 -0.00001 -0.00007 0.00011 0.00004 -3.13646 D16 -0.00459 0.00000 0.00025 0.00011 0.00036 -0.00423 D17 3.13415 0.00002 -0.00088 0.00110 0.00022 3.13437 D18 -3.13247 0.00000 -0.00162 0.00098 -0.00065 -3.13311 D19 0.00627 0.00002 -0.00275 0.00197 -0.00079 0.00548 D20 -0.86092 -0.00004 -0.00431 0.00055 -0.00375 -0.86467 D21 -3.01632 -0.00002 -0.00462 0.00029 -0.00433 -3.02065 D22 1.19669 -0.00003 -0.00520 0.00057 -0.00463 1.19205 D23 2.26572 -0.00004 -0.00226 -0.00039 -0.00265 2.26306 D24 0.11031 -0.00002 -0.00257 -0.00066 -0.00323 0.10708 D25 -1.95986 -0.00004 -0.00316 -0.00037 -0.00353 -1.96340 D26 -0.00756 -0.00001 0.00019 -0.00017 0.00002 -0.00754 D27 -3.12439 -0.00002 0.00061 -0.00061 -0.00000 -3.12439 D28 0.00138 -0.00000 -0.00001 0.00005 0.00004 0.00142 D29 -3.14008 0.00000 -0.00032 0.00023 -0.00009 -3.14017 D30 1.15013 -0.00003 0.00135 -0.00063 0.00072 1.15085 D31 -1.35111 0.00001 0.00161 -0.00003 0.00158 -1.34953 D32 -2.66004 0.00004 0.00097 0.00039 0.00136 -2.65868 D33 -3.01974 -0.00003 0.00172 -0.00038 0.00134 -3.01840 D34 0.76221 0.00001 0.00197 0.00023 0.00220 0.76440 D35 -0.54672 0.00003 0.00134 0.00064 0.00198 -0.54474 D36 -0.92453 -0.00003 0.00185 -0.00055 0.00131 -0.92323 D37 2.85741 0.00001 0.00211 0.00006 0.00217 2.85958 D38 1.54848 0.00003 0.00147 0.00047 0.00195 1.55043 D39 -0.03541 0.00001 -0.00066 0.00025 -0.00040 -0.03582 D40 -2.56604 0.00007 -0.00010 0.00112 0.00101 -2.56502 D41 2.45427 -0.00002 -0.00114 -0.00021 -0.00135 2.45293 D42 -0.07635 0.00004 -0.00058 0.00066 0.00007 -0.07628 D43 0.09729 0.00003 -0.00028 0.00076 0.00047 0.09777 D44 2.67195 0.00003 -0.00054 0.00096 0.00042 2.67236 D45 -2.36342 -0.00002 0.00023 -0.00015 0.00008 -2.36334 D46 0.21123 -0.00002 -0.00003 0.00005 0.00002 0.21126 D47 -2.86227 0.00008 0.00301 0.00053 0.00354 -2.85873 D48 0.29520 0.00007 0.00343 -0.00001 0.00342 0.29861 D49 -0.26160 -0.00003 0.00225 -0.00029 0.00195 -0.25965 D50 2.89586 -0.00004 0.00266 -0.00084 0.00183 2.89769 D51 2.31177 -0.00000 0.00338 0.00039 0.00377 2.31553 D52 -0.81395 -0.00001 0.00379 -0.00015 0.00364 -0.81031 D53 0.04348 -0.00001 -0.00445 -0.00051 -0.00496 0.03853 D54 3.05342 -0.00001 -0.00426 -0.00021 -0.00447 3.04895 D55 -2.51353 0.00001 -0.00354 0.00020 -0.00334 -2.51687 D56 0.49641 0.00002 -0.00335 0.00050 -0.00286 0.49355 D57 1.20489 -0.00005 -0.00468 -0.00055 -0.00523 1.19966 D58 -2.06836 -0.00005 -0.00449 -0.00024 -0.00474 -2.07310 D59 -0.21079 -0.00001 -0.00054 -0.00067 -0.00121 -0.21201 D60 -2.56316 0.00000 -0.00097 -0.00009 -0.00106 -2.56421 D61 2.31120 0.00004 0.00088 -0.00007 0.00081 2.31200 D62 -0.04116 0.00006 0.00045 0.00051 0.00096 -0.04020 D63 3.13434 -0.00000 -0.00090 0.00042 -0.00046 3.13388 D64 -0.20184 0.00000 -0.00079 -0.00021 -0.00099 -0.20284 D65 -0.02329 0.00001 -0.00131 0.00097 -0.00033 -0.02362 D66 2.92371 0.00001 -0.00120 0.00034 -0.00086 2.92285 D67 -2.84921 0.00003 0.00042 -0.00011 0.00032 -2.84889 D68 0.46889 0.00000 0.00004 -0.00000 0.00004 0.46893 D69 0.48293 0.00004 0.00025 0.00060 0.00086 0.48379 D70 -2.48216 0.00001 -0.00013 0.00070 0.00058 -2.48158 D71 -0.25414 -0.00006 -0.00152 -0.00042 -0.00193 -0.25607 D72 2.69843 -0.00003 -0.00117 -0.00049 -0.00164 2.69679 D73 2.76010 0.00002 0.00326 0.00020 0.00346 2.76355 D74 -0.24535 0.00004 0.00311 -0.00011 0.00299 -0.24236 D75 -0.08959 -0.00003 0.00153 -0.00047 0.00106 -0.08853 D76 3.02412 -0.00002 0.00106 0.00003 0.00108 3.02520 D77 1.24698 0.00002 0.00128 0.00014 0.00143 1.24840 D78 -1.92251 0.00003 0.00081 0.00064 0.00145 -1.92106 D79 -2.68775 -0.00000 0.00178 -0.00059 0.00119 -2.68656 D80 0.42595 0.00000 0.00131 -0.00009 0.00121 0.42717 D81 0.00540 0.00002 -0.00018 0.00010 -0.00008 0.00532 D82 -3.13634 0.00001 0.00016 -0.00009 0.00006 -3.13628 D83 -3.14112 0.00000 -0.00019 0.00005 -0.00015 -3.14127 D84 0.00032 -0.00001 0.00014 -0.00015 -0.00000 0.00032 D85 -3.12404 -0.00002 -0.00178 -0.00064 -0.00242 -3.12646 D86 0.01751 -0.00002 -0.00182 -0.00061 -0.00243 0.01507 D87 0.01771 -0.00001 -0.00213 -0.00043 -0.00256 0.01514 D88 -3.12393 -0.00001 -0.00217 -0.00040 -0.00258 -3.12651 D89 -3.14053 0.00000 -0.00018 0.00004 -0.00014 -3.14066 D90 0.00236 -0.00000 -0.00031 0.00001 -0.00030 0.00207 D91 0.00111 -0.00000 -0.00013 0.00001 -0.00012 0.00099 D92 -3.13918 -0.00000 -0.00027 -0.00002 -0.00028 -3.13946 D93 3.14102 -0.00000 0.00017 -0.00006 0.00011 3.14113 D94 -0.00063 -0.00000 0.00013 -0.00003 0.00009 -0.00054 D95 -0.00062 0.00000 0.00013 -0.00003 0.00010 -0.00052 D96 3.14092 0.00000 0.00008 -0.00000 0.00008 3.14100 D97 -0.00076 -0.00000 0.00005 -0.00001 0.00003 -0.00073 D98 3.14152 0.00000 -0.00003 0.00001 -0.00002 3.14150 D99 3.13955 0.00000 0.00018 0.00002 0.00019 3.13975 D100 -0.00135 0.00000 0.00010 0.00004 0.00014 -0.00121 D101 -0.00009 0.00000 0.00005 0.00003 0.00008 -0.00002 D102 -3.14120 0.00000 0.00010 -0.00002 0.00009 -3.14111 D103 3.14081 0.00000 0.00012 0.00000 0.00013 3.14094 D104 -0.00029 0.00000 0.00018 -0.00004 0.00014 -0.00015 D105 0.00058 -0.00000 -0.00005 -0.00005 -0.00010 0.00048 D106 -3.14134 -0.00000 -0.00006 0.00001 -0.00005 -3.14139 D107 -3.14150 -0.00000 -0.00011 -0.00000 -0.00011 3.14157 D108 -0.00024 -0.00000 -0.00012 0.00006 -0.00006 -0.00030 D109 -0.00022 0.00000 -0.00004 0.00005 0.00001 -0.00021 D110 3.14143 0.00000 0.00001 0.00002 0.00003 3.14146 D111 -3.14148 -0.00000 -0.00003 -0.00001 -0.00004 -3.14152 D112 0.00017 -0.00000 0.00002 -0.00004 -0.00002 0.00015 Item Value Threshold Converged? Maximum Force 0.000732 0.000002 NO RMS Force 0.000068 0.000001 NO Maximum Displacement 0.012696 0.000006 NO RMS Displacement 0.002609 0.000004 NO Predicted change in Energy=-2.241928D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.731638 5.276174 7.317247 2 9 0 -1.126955 7.889179 3.784943 3 9 0 3.835407 9.716027 3.953500 4 8 0 3.137727 5.676108 4.876822 5 1 0 3.369985 5.430324 3.955134 6 7 0 5.327556 7.401155 0.968755 7 7 0 4.486513 6.004169 2.515633 8 7 0 4.996581 7.110776 3.108332 9 7 0 2.017462 7.546812 8.470778 10 7 0 -0.455066 9.375138 15.433647 11 6 0 4.705433 6.228691 1.234373 12 6 0 5.488732 7.929385 2.168745 13 6 0 4.934363 7.257032 4.553327 14 6 0 3.530343 6.985694 5.058093 15 6 0 2.383317 8.044193 4.919582 16 6 0 1.044602 7.523210 4.568859 17 6 0 0.090459 8.354206 4.114869 18 6 0 0.286643 9.784259 4.206709 19 6 0 1.562907 10.220444 4.191318 20 6 0 2.592799 9.396017 4.385000 21 6 0 3.041692 7.613728 6.291083 22 6 0 2.290783 6.927320 7.362160 23 6 0 1.088632 5.482017 8.893791 24 6 0 1.332902 6.743223 9.355981 25 6 0 0.941938 7.293229 10.667104 26 6 0 0.261285 6.516727 11.611673 27 6 0 -0.099935 7.046843 12.837125 28 6 0 0.217913 8.374676 13.140185 29 6 0 0.898162 9.160394 12.205942 30 6 0 1.254245 8.619704 10.982530 31 6 0 -0.153889 8.928397 14.409308 32 1 0 4.406095 5.522375 0.473353 33 1 0 5.943380 8.881305 2.399689 34 1 0 0.836370 6.469670 4.695152 35 1 0 -0.574010 10.405317 4.449226 36 1 0 3.650118 8.417475 6.691572 37 1 0 0.576800 4.668225 9.384895 38 1 0 0.008458 5.485590 11.394450 39 1 0 -0.626942 6.437242 13.561814 40 1 0 1.144491 10.189384 12.441251 41 1 0 1.781204 9.221854 10.253475 42 1 0 5.279816 8.253443 4.809211 43 1 0 5.595045 6.518867 5.014364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.241805 0.000000 3 F 5.954237 5.290635 0.000000 4 O 2.844769 4.927209 4.202406 0.000000 5 H 3.743227 5.128099 4.310902 0.981765 0.000000 6 N 7.599311 7.059022 4.061261 4.800429 4.078569 7 N 5.583441 6.056023 4.033520 2.738988 1.909999 8 N 5.633879 6.209783 2.974890 2.939586 2.487330 9 N 2.562835 5.653462 5.330686 4.203694 5.167193 10 N 9.351958 11.762305 12.260429 11.748938 12.725912 11 C 6.837551 6.578706 4.506896 4.003808 3.134223 12 C 6.903794 6.810361 3.018431 4.235346 3.731700 13 C 4.671242 6.142442 2.759376 2.414926 2.478301 14 C 3.355827 4.911987 2.961066 1.379137 1.913481 15 C 3.719599 3.692349 2.415969 2.485717 2.955670 16 C 3.615914 2.337545 3.602180 2.808523 3.188140 17 C 4.735291 1.344321 3.988136 4.127787 4.396578 18 C 5.664477 2.401557 3.558440 5.045259 5.341072 19 C 5.851984 3.582638 2.339925 4.858082 5.125092 20 C 5.129599 4.057980 1.353762 3.791643 4.063930 21 C 2.869393 4.871778 3.242520 2.400777 3.214295 22 C 1.743831 5.040097 4.667088 2.908565 3.874726 23 C 1.715027 6.066596 7.062442 4.513591 5.440365 24 C 2.543160 6.196820 6.654840 4.945604 5.919676 25 C 3.989195 7.211076 7.701597 6.400308 7.376745 26 C 4.705635 8.066507 9.036453 7.371484 8.334679 27 C 6.079389 9.149115 10.076222 8.702172 9.671775 28 C 6.767472 9.463876 9.963968 9.170101 10.147410 29 C 6.299300 8.753874 8.777183 8.418545 9.386116 30 C 4.984114 7.616366 7.567799 7.035050 8.002050 31 C 8.197028 10.719328 11.218680 10.596245 11.573416 32 H 7.352022 6.868990 5.479400 4.585077 3.633841 33 H 7.410676 7.272749 2.748571 4.927591 4.577231 34 H 3.016840 2.588075 4.481417 2.441104 2.836736 35 H 6.312660 2.660446 4.490415 6.027043 6.367872 36 H 3.733605 5.616762 3.036051 3.327304 4.060744 37 H 2.445081 6.681077 8.099313 5.281752 6.153453 38 H 4.431341 8.060459 9.376026 7.232434 8.163721 39 H 6.775366 9.896734 11.089756 9.496375 10.453593 40 H 7.123187 9.240243 8.916671 9.031237 9.980765 41 H 4.918565 7.216323 6.644820 6.581859 7.521238 42 H 5.267252 6.498348 2.226592 3.351979 3.513816 43 H 4.666206 6.969542 3.800472 2.601455 2.694028 6 7 8 9 10 6 N 0.000000 7 N 2.247611 0.000000 8 N 2.184412 1.355005 0.000000 9 N 8.201115 6.628703 6.149887 0.000000 10 N 15.702497 14.235789 13.666060 7.611683 0.000000 11 C 1.353611 1.319077 2.091545 7.831231 15.432117 12 C 1.320977 2.198006 1.339834 7.204977 14.607414 13 C 3.608951 2.433604 1.453710 4.892720 12.325327 14 C 4.486120 2.888209 2.442759 3.774928 11.368599 15 C 4.969012 3.790000 3.313766 3.604474 10.971481 16 C 5.596368 4.286020 4.233365 4.021441 11.123051 17 C 6.183327 5.235028 5.160356 4.831063 11.377812 18 C 6.447816 5.898112 5.526072 5.117050 11.258847 19 C 5.701393 5.397440 4.757417 5.066430 11.453240 20 C 4.809273 4.311069 3.553925 4.521521 11.461348 21 C 5.796339 4.351116 3.768881 2.409273 9.945670 22 C 7.093810 5.400209 5.044805 1.299041 8.870197 23 C 9.190091 7.245628 7.169133 2.303268 7.765894 24 C 9.313201 7.568475 7.251949 1.377665 6.860162 25 C 10.644401 8.981768 8.579537 2.458639 5.385712 26 C 11.820364 10.042569 9.751037 3.743054 4.826092 27 C 13.055321 11.342656 10.983077 4.878353 3.505567 28 C 13.236310 11.692790 11.183523 5.072189 2.591099 29 C 12.206098 10.804633 10.186486 4.219944 3.506482 30 C 10.878990 9.432757 8.847878 2.835929 4.827511 31 C 14.595451 13.097478 12.551620 6.472224 1.157391 32 H 2.150425 2.099882 3.132859 8.588523 16.195217 33 H 2.148873 3.227044 2.129172 7.351995 14.528181 34 H 5.909691 4.276743 4.498485 4.100069 11.199322 35 H 7.481120 6.979812 6.609349 5.573120 11.033264 36 H 6.049574 4.895106 4.044754 2.566942 9.705335 37 H 10.043406 8.016069 8.055791 3.346249 7.733510 38 H 11.859903 9.957674 9.807260 4.102754 5.626593 39 H 13.963177 12.180027 11.889195 5.843172 3.487769 40 H 12.525591 11.278432 10.555559 4.848704 3.489414 41 H 10.104335 8.806042 8.114701 2.457558 5.644341 42 H 3.934181 3.308936 2.068550 4.954730 12.125416 43 H 4.149329 2.781620 2.083620 5.079623 12.382390 11 12 13 14 15 11 C 0.000000 12 C 2.092598 0.000000 13 C 3.482147 2.538822 0.000000 14 C 4.071207 3.615823 1.516471 0.000000 15 C 4.719008 4.150167 2.694736 1.566932 0.000000 16 C 5.118228 5.067131 3.898889 2.589823 1.478711 17 C 5.840639 5.754062 4.985925 3.820380 2.449667 18 C 6.403324 5.886900 5.301729 4.367885 2.816391 19 C 5.878188 4.975124 4.503286 3.884033 2.437111 20 C 4.941825 3.930550 3.175927 2.672396 1.468703 21 C 5.500607 4.804302 2.594077 1.467471 1.581067 22 C 6.623322 6.180823 3.871275 2.616991 2.687407 23 C 8.503261 8.400996 6.064648 4.789110 4.902580 24 C 8.809042 8.386553 6.024949 4.833154 4.741048 25 C 10.211442 9.659200 7.301989 6.185097 5.972900 26 C 11.292553 10.885343 8.497409 7.338670 7.184723 27 C 12.585102 12.075861 9.695857 8.584637 8.357556 28 C 12.903156 12.179996 9.860434 8.844302 8.507438 29 C 11.977709 11.105586 8.858681 7.921455 7.519484 30 C 10.613868 9.802562 7.532251 6.553592 6.193977 31 C 14.299662 13.515495 11.217136 10.236840 9.862765 32 H 1.080573 3.136902 4.464783 4.891635 5.497286 33 H 3.150688 1.079904 2.880023 4.059951 4.441246 34 H 5.196605 5.491627 4.175356 2.766857 2.218679 35 H 7.460028 6.934528 6.345449 5.376827 3.813388 36 H 5.973733 4.906597 2.751001 2.175453 2.209994 37 H 9.268855 9.318533 7.002452 5.728464 5.882150 38 H 11.217884 11.005415 8.614146 7.402932 7.355972 39 H 13.432926 13.016527 10.618522 9.481407 9.291508 40 H 12.408123 11.380001 9.229365 8.394459 7.919094 41 H 9.942552 8.987719 6.804015 5.920464 5.495438 42 H 4.148373 2.668468 1.085195 2.174807 2.906144 43 H 3.894090 3.177799 1.092677 2.117270 3.556797 16 17 18 19 20 16 C 0.000000 17 C 1.344266 0.000000 18 C 2.412052 1.446366 0.000000 19 C 2.772408 2.378401 1.348831 0.000000 20 C 2.436827 2.723977 2.345395 1.333368 0.000000 21 C 2.638677 3.740854 4.079965 3.659342 2.647869 22 C 3.116181 4.174006 4.704843 4.629115 3.879325 23 C 4.782620 5.664267 6.412583 6.692599 6.157200 24 C 4.858811 5.622116 6.071043 6.230386 5.773674 25 C 6.103444 6.691970 6.954951 7.133722 6.827290 26 C 7.157361 7.720594 8.093880 8.394844 8.121026 27 C 8.360689 8.821745 9.062393 9.358780 9.176483 28 C 8.653094 9.026239 9.044261 9.235696 9.128882 29 C 7.811969 8.171155 8.046794 8.111707 8.005901 30 C 6.510102 6.970627 6.942924 6.984139 6.776561 31 C 10.012262 10.313335 10.247908 10.441461 10.404313 32 H 5.663581 6.317011 7.005105 6.631654 5.796045 33 H 5.527001 6.121794 6.006607 4.918514 3.928458 34 H 1.081323 2.108220 3.395185 3.853571 3.427061 35 H 3.307682 2.181827 1.088693 2.160350 3.324379 36 H 3.477690 4.394835 4.399501 3.722689 2.719511 37 H 5.618184 6.449509 7.285027 7.666341 7.170441 38 H 7.198207 7.824831 8.379711 8.759010 8.432238 39 H 9.211223 9.666136 9.977733 10.339935 10.165382 40 H 8.312222 8.591129 8.289012 8.260595 8.223759 41 H 5.978531 6.426034 6.254070 6.147730 5.926889 42 H 4.304421 5.236573 5.257203 4.250447 2.950507 43 H 4.681208 5.871800 6.284443 5.535089 4.205659 21 22 23 24 25 21 C 0.000000 22 C 1.477236 0.000000 23 C 3.890080 2.424863 0.000000 24 C 3.615431 2.219629 1.365258 0.000000 25 C 4.864283 3.588304 2.539025 1.474585 0.000000 26 C 6.102684 4.727135 3.023575 2.507550 1.399448 27 C 7.282983 5.975371 4.405820 3.776714 2.419751 28 C 7.447346 6.306917 5.211285 4.269079 2.794614 29 C 6.478615 5.512553 4.953492 3.762179 2.419968 30 C 5.120217 4.128638 3.772975 2.484558 1.398773 31 C 8.823020 7.722890 6.621354 5.702775 4.228322 32 H 6.330983 7.341940 9.050468 9.478190 10.910952 33 H 5.016921 6.464181 8.791877 8.614981 9.792168 34 H 2.952847 3.072082 4.320609 4.695179 6.029395 35 H 4.925313 5.365509 6.837941 6.412761 7.116544 36 H 1.084704 2.125568 4.475253 3.907900 4.939942 37 H 4.931871 3.483203 1.079543 2.208652 2.944152 38 H 6.306650 4.852520 2.723983 2.736996 2.160549 39 H 8.228397 6.869425 5.064196 4.650122 3.401976 40 H 6.932384 6.144283 5.894650 4.629300 3.402402 41 H 4.458189 3.726159 4.039156 2.673964 2.143607 42 H 2.759416 4.148550 6.475385 6.207416 7.352150 43 H 3.057506 4.073958 6.035956 6.088172 7.362372 26 27 28 29 30 26 C 0.000000 27 C 1.383198 0.000000 28 C 2.406284 1.398575 0.000000 29 C 2.783477 2.421092 1.397463 0.000000 30 C 2.409212 2.783383 2.406138 1.384152 0.000000 31 C 3.716892 2.452533 1.433708 2.452643 3.717653 32 H 11.926037 13.247308 13.642768 12.774758 11.400457 33 H 11.078722 12.199466 12.181785 11.031533 9.783741 34 H 6.940547 8.215931 8.679293 7.978457 6.657957 35 H 8.192649 9.047704 8.960102 7.992732 7.015340 36 H 6.269324 7.328666 7.305236 6.207533 4.918681 37 H 2.911193 4.246608 5.288552 5.314241 4.315734 38 H 1.083674 2.128513 3.382052 3.867076 3.397695 39 H 2.144368 1.083755 2.155273 3.402924 3.867132 40 H 3.867385 3.403069 2.154117 1.083914 2.145649 41 H 3.387118 3.865825 3.390381 2.143751 1.082493 42 H 8.629908 9.738840 9.748984 8.644830 7.378972 43 H 8.483719 9.690570 9.918999 8.986500 7.673009 31 32 33 34 35 31 C 0.000000 32 H 15.053415 0.000000 33 H 13.468848 4.166105 0.000000 34 H 10.069299 5.609268 6.096448 0.000000 35 H 10.077750 8.028209 6.999971 4.187956 0.000000 36 H 8.619453 6.900678 4.888195 3.961920 5.179082 37 H 6.627797 9.736974 9.764391 5.030534 7.655026 38 H 4.579153 11.773314 11.298668 6.821616 8.531068 39 H 2.673552 14.052625 13.180880 8.986658 9.939200 40 H 2.673785 13.253288 11.205953 8.598446 8.177552 41 H 4.593654 10.780862 8.895034 6.273929 6.374710 42 H 11.051813 5.198249 2.576883 4.789474 6.247194 43 H 11.274798 4.798685 3.541041 4.769623 7.313079 36 37 38 39 40 36 H 0.000000 37 H 5.545822 0.000000 38 H 6.631342 2.242634 0.000000 39 H 8.331554 4.693087 2.450885 0.000000 40 H 6.517411 6.336149 4.950963 4.297930 0.000000 41 H 4.102075 4.789630 4.290002 4.949580 2.475456 42 H 2.495216 7.477234 8.877702 10.714309 8.893639 43 H 3.193819 6.907185 8.543016 10.572544 9.404190 41 42 43 41 H 0.000000 42 H 6.543555 0.000000 43 H 7.021382 1.774883 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203564 0.0637918 0.0616345 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.5202018060 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.003181 -0.001211 0.000706 Rot= 1.000000 0.000021 0.000019 -0.000082 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35831808. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2216 2131. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2125 1795. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945502 A.U. after 9 cycles NFock= 9 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 -0.000011661 -0.000052828 0.000049045 2 9 -0.000186534 -0.000130467 -0.000048497 3 9 -0.000140260 -0.000074978 0.000079554 4 8 -0.000037976 -0.000029056 -0.000256673 5 1 -0.000013421 0.000013202 0.000187355 6 7 -0.000020130 -0.000003327 -0.000263126 7 7 0.000022439 0.000123596 -0.000034755 8 7 0.000172815 0.000012254 -0.000164742 9 7 -0.000014528 0.000037280 0.000068007 10 7 -0.000040571 0.000130223 0.000306527 11 6 -0.000053443 -0.000221960 0.000039736 12 6 -0.000130749 0.000062281 0.000446566 13 6 -0.000180723 0.000035153 0.000015356 14 6 0.000281843 0.000057258 -0.000022659 15 6 -0.000154704 -0.000030131 0.000232873 16 6 -0.000030564 0.000100007 -0.000026322 17 6 0.000279824 0.000079059 0.000030934 18 6 -0.000066871 0.000012418 0.000047700 19 6 -0.000002740 -0.000012672 -0.000054287 20 6 0.000218568 0.000056388 -0.000116356 21 6 -0.000085600 -0.000016450 -0.000105710 22 6 0.000031019 -0.000061219 -0.000029463 23 6 -0.000001328 0.000077537 -0.000015329 24 6 0.000011334 -0.000006280 0.000006105 25 6 0.000034079 0.000082524 0.000003777 26 6 0.000019954 -0.000022073 -0.000099654 27 6 -0.000036278 0.000068622 0.000144741 28 6 0.000028826 -0.000062719 -0.000010759 29 6 -0.000006263 0.000128014 0.000115147 30 6 -0.000021837 -0.000193950 -0.000086789 31 6 0.000001430 -0.000138179 -0.000343445 32 1 0.000002178 -0.000003194 -0.000018507 33 1 0.000029927 -0.000008550 0.000023933 34 1 -0.000007605 -0.000014312 -0.000016140 35 1 0.000044024 0.000011108 0.000005128 36 1 0.000003937 0.000031410 -0.000028623 37 1 0.000010988 -0.000020854 -0.000038473 38 1 -0.000006127 0.000016139 0.000008088 39 1 0.000013354 0.000005255 -0.000023337 40 1 -0.000002506 -0.000037266 -0.000015449 41 1 0.000004801 0.000021212 0.000000062 42 1 0.000016398 -0.000007967 0.000009383 43 1 0.000024679 -0.000012508 -0.000000920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446566 RMS 0.000104403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000332186 RMS 0.000051207 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= -2.13D-06 DEPred=-2.24D-06 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 1.94D-02 DXNew= 5.0454D-01 5.8113D-02 Trust test= 9.52D-01 RLast= 1.94D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00177 0.00607 0.01063 0.01100 0.01152 Eigenvalues --- 0.01445 0.01537 0.01654 0.01686 0.01765 Eigenvalues --- 0.01803 0.01848 0.01969 0.01990 0.02049 Eigenvalues --- 0.02113 0.02124 0.02138 0.02174 0.02178 Eigenvalues --- 0.02208 0.02209 0.02231 0.02235 0.02240 Eigenvalues --- 0.02313 0.02399 0.02429 0.02494 0.02508 Eigenvalues --- 0.02553 0.02578 0.02657 0.02910 0.03502 Eigenvalues --- 0.04282 0.04660 0.05537 0.05768 0.06524 Eigenvalues --- 0.08485 0.09171 0.09290 0.11006 0.12905 Eigenvalues --- 0.12975 0.15826 0.15932 0.15990 0.15999 Eigenvalues --- 0.16000 0.16001 0.16007 0.16008 0.16111 Eigenvalues --- 0.16780 0.17649 0.17866 0.20383 0.21019 Eigenvalues --- 0.22032 0.22964 0.22989 0.23157 0.23342 Eigenvalues --- 0.23889 0.24150 0.24302 0.24600 0.24669 Eigenvalues --- 0.24954 0.24991 0.25001 0.25908 0.26829 Eigenvalues --- 0.29650 0.30330 0.30516 0.31202 0.31531 Eigenvalues --- 0.33236 0.33381 0.34439 0.34573 0.35003 Eigenvalues --- 0.35228 0.35253 0.35354 0.35374 0.35448 Eigenvalues --- 0.35474 0.35531 0.35681 0.35753 0.35815 Eigenvalues --- 0.35939 0.36018 0.36125 0.40344 0.42132 Eigenvalues --- 0.42342 0.42749 0.43289 0.46015 0.46355 Eigenvalues --- 0.47059 0.47978 0.48259 0.48945 0.49595 Eigenvalues --- 0.50324 0.51502 0.51971 0.52723 0.54540 Eigenvalues --- 0.55364 0.55934 0.58183 0.59179 0.61445 Eigenvalues --- 0.64781 0.66670 1.34445 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-3.03504594D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03291 0.25900 -0.15601 -0.10568 -0.05457 RFO-DIIS coefs: -0.13401 0.08425 0.05407 0.02003 Iteration 1 RMS(Cart)= 0.00173162 RMS(Int)= 0.00000250 Iteration 2 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000209 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29536 0.00001 0.00017 -0.00002 0.00015 3.29552 R2 3.24093 -0.00003 0.00003 -0.00010 -0.00007 3.24086 R3 2.54040 0.00023 -0.00053 0.00053 0.00000 2.54040 R4 2.55824 -0.00017 0.00059 -0.00050 0.00008 2.55832 R5 1.85527 -0.00018 0.00002 -0.00028 -0.00026 1.85501 R6 2.60619 0.00004 0.00013 0.00001 0.00014 2.60634 R7 2.55795 0.00012 0.00002 0.00017 0.00020 2.55815 R8 2.49629 0.00030 -0.00037 0.00054 0.00018 2.49646 R9 2.56059 -0.00001 0.00022 -0.00017 0.00005 2.56064 R10 2.49269 -0.00005 -0.00006 -0.00003 -0.00009 2.49260 R11 2.53192 -0.00024 0.00034 -0.00048 -0.00013 2.53179 R12 2.74711 -0.00002 -0.00013 0.00009 -0.00005 2.74707 R13 2.45483 0.00007 -0.00013 0.00015 0.00002 2.45486 R14 2.60341 -0.00002 0.00023 -0.00016 0.00007 2.60348 R15 2.18715 0.00033 0.00022 0.00013 0.00035 2.18750 R16 2.04199 0.00001 -0.00003 0.00004 0.00001 2.04199 R17 2.04072 0.00001 -0.00003 0.00002 -0.00001 2.04071 R18 2.86572 -0.00013 0.00032 -0.00035 -0.00002 2.86569 R19 2.05072 0.00000 -0.00003 -0.00001 -0.00004 2.05068 R20 2.06486 0.00002 -0.00017 0.00012 -0.00005 2.06481 R21 2.96107 -0.00000 -0.00026 0.00052 0.00025 2.96132 R22 2.77312 0.00001 -0.00005 0.00002 -0.00003 2.77309 R23 2.79436 -0.00005 -0.00010 -0.00011 -0.00020 2.79415 R24 2.77545 -0.00000 0.00008 0.00003 0.00011 2.77555 R25 2.98778 -0.00004 -0.00028 -0.00020 -0.00047 2.98731 R26 2.54029 -0.00008 0.00020 -0.00020 0.00000 2.54029 R27 2.04340 0.00001 -0.00001 0.00003 0.00002 2.04342 R28 2.73323 0.00002 0.00012 -0.00006 0.00006 2.73330 R29 2.54892 0.00002 -0.00010 0.00010 -0.00000 2.54892 R30 2.05733 -0.00003 0.00005 -0.00008 -0.00004 2.05729 R31 2.51970 0.00001 -0.00041 0.00022 -0.00019 2.51951 R32 2.79157 0.00003 0.00005 0.00003 0.00008 2.79165 R33 2.04979 0.00001 -0.00005 0.00005 0.00000 2.04980 R34 2.57996 -0.00001 -0.00003 0.00001 -0.00002 2.57994 R35 2.04004 -0.00001 -0.00001 -0.00002 -0.00004 2.04001 R36 2.78656 0.00000 -0.00002 0.00002 0.00001 2.78657 R37 2.64457 -0.00000 0.00005 -0.00002 0.00002 2.64460 R38 2.64330 -0.00010 0.00030 -0.00031 -0.00002 2.64328 R39 2.61386 0.00010 -0.00018 0.00026 0.00008 2.61394 R40 2.04785 -0.00002 -0.00003 -0.00004 -0.00006 2.04779 R41 2.64292 -0.00006 0.00014 -0.00016 -0.00002 2.64290 R42 2.04800 -0.00003 0.00002 -0.00007 -0.00005 2.04795 R43 2.64082 -0.00000 0.00006 -0.00003 0.00003 2.64085 R44 2.70932 -0.00003 -0.00004 -0.00004 -0.00008 2.70924 R45 2.61567 0.00010 -0.00025 0.00028 0.00004 2.61571 R46 2.04830 -0.00004 0.00006 -0.00012 -0.00006 2.04824 R47 2.04562 0.00001 -0.00007 0.00006 -0.00001 2.04561 A1 1.55369 -0.00002 0.00018 -0.00021 -0.00002 1.55367 A2 1.86897 0.00004 -0.00007 0.00024 0.00018 1.86914 A3 1.79690 -0.00004 0.00026 -0.00016 0.00010 1.79700 A4 1.79609 0.00009 0.00002 0.00020 0.00022 1.79631 A5 1.90763 0.00006 -0.00009 0.00006 -0.00003 1.90760 A6 2.09537 -0.00000 -0.00051 0.00032 -0.00019 2.09518 A7 2.28012 -0.00006 0.00061 -0.00039 0.00022 2.28034 A8 1.95491 -0.00001 0.00003 -0.00005 -0.00002 1.95489 A9 1.99799 -0.00009 -0.00009 -0.00015 -0.00024 1.99774 A10 2.15951 0.00003 0.00014 -0.00002 0.00012 2.15963 A11 2.12569 0.00006 -0.00005 0.00018 0.00012 2.12581 A12 1.92613 -0.00003 -0.00010 0.00005 -0.00005 1.92609 A13 2.21196 0.00003 0.00026 -0.00002 0.00025 2.21220 A14 2.14509 -0.00001 -0.00016 -0.00004 -0.00020 2.14489 A15 1.93102 -0.00004 -0.00027 0.00028 0.00000 1.93102 A16 1.88929 0.00002 0.00034 -0.00012 0.00022 1.88951 A17 1.90240 -0.00000 0.00000 -0.00016 -0.00016 1.90224 A18 1.96116 -0.00001 0.00036 -0.00023 0.00013 1.96130 A19 1.87391 0.00004 -0.00058 0.00043 -0.00015 1.87376 A20 1.90532 -0.00001 0.00013 -0.00020 -0.00006 1.90526 A21 1.97113 0.00002 -0.00038 0.00024 -0.00013 1.97100 A22 2.00583 -0.00000 -0.00010 -0.00014 -0.00024 2.00559 A23 2.00648 0.00001 -0.00004 0.00014 0.00010 2.00658 A24 2.12639 -0.00002 0.00023 -0.00002 0.00021 2.12660 A25 2.10760 -0.00001 0.00053 -0.00023 0.00030 2.10790 A26 2.03273 0.00007 -0.00018 -0.00001 -0.00019 2.03254 A27 2.15260 -0.00009 -0.00051 -0.00013 -0.00064 2.15196 A28 1.94667 -0.00000 0.00016 -0.00014 0.00002 1.94669 A29 2.07923 0.00005 0.00020 0.00030 0.00050 2.07972 A30 2.10243 -0.00002 0.00018 0.00011 0.00028 2.10271 A31 2.10005 0.00002 0.00033 -0.00009 0.00025 2.10031 A32 2.08278 0.00000 -0.00017 0.00010 -0.00007 2.08271 A33 2.10024 -0.00002 -0.00016 -0.00000 -0.00017 2.10007 A34 2.10811 -0.00008 0.00035 -0.00041 -0.00006 2.10804 A35 2.07195 0.00006 0.00016 0.00015 0.00030 2.07225 A36 2.08689 0.00002 -0.00051 0.00022 -0.00028 2.08661 A37 2.03460 -0.00003 -0.00019 -0.00001 -0.00020 2.03440 A38 2.06116 0.00005 -0.00008 0.00026 0.00018 2.06134 A39 2.17253 -0.00002 0.00022 -0.00021 0.00002 2.17255 A40 2.12850 -0.00001 0.00055 -0.00033 0.00021 2.12871 A41 2.05388 -0.00005 -0.00030 0.00009 -0.00020 2.05368 A42 2.11358 0.00006 0.00037 -0.00017 0.00020 2.11378 A43 2.10808 -0.00000 -0.00014 0.00014 0.00000 2.10808 A44 2.18904 0.00007 -0.00016 0.00026 0.00010 2.18915 A45 2.02702 -0.00007 -0.00013 -0.00010 -0.00023 2.02679 A46 2.14574 0.00003 0.00002 0.00015 0.00018 2.14592 A47 1.93062 -0.00004 0.00028 -0.00046 -0.00018 1.93044 A48 1.94091 0.00000 0.00006 -0.00007 -0.00001 1.94091 A49 1.98893 -0.00001 -0.00016 0.00014 -0.00002 1.98891 A50 2.19478 0.00005 -0.00017 0.00018 0.00001 2.19479 A51 2.09918 -0.00005 0.00032 -0.00031 0.00002 2.09919 A52 1.93371 0.00004 -0.00021 0.00027 0.00006 1.93377 A53 2.10072 -0.00007 0.00045 -0.00051 -0.00006 2.10065 A54 2.24875 0.00002 -0.00024 0.00025 0.00000 2.24875 A55 1.99350 -0.00001 0.00014 -0.00015 -0.00001 1.99349 A56 2.07772 -0.00000 0.00003 -0.00002 0.00000 2.07773 A57 2.21197 0.00002 -0.00017 0.00017 0.00000 2.21197 A58 2.12015 0.00002 -0.00014 0.00015 0.00001 2.12015 A59 2.08865 -0.00000 0.00002 -0.00002 -0.00000 2.08865 A60 2.07439 -0.00002 0.00012 -0.00013 -0.00001 2.07438 A61 2.10871 0.00001 -0.00007 0.00008 0.00000 2.10871 A62 2.10150 0.00000 0.00005 0.00000 0.00005 2.10155 A63 2.07297 -0.00001 0.00002 -0.00008 -0.00005 2.07292 A64 2.09036 -0.00001 -0.00004 -0.00002 -0.00006 2.09029 A65 2.09883 -0.00000 -0.00002 -0.00002 -0.00004 2.09880 A66 2.09400 0.00002 0.00006 0.00004 0.00010 2.09410 A67 2.09390 0.00001 0.00012 -0.00000 0.00011 2.09401 A68 2.09389 -0.00000 -0.00011 0.00006 -0.00006 2.09383 A69 2.09540 -0.00001 -0.00001 -0.00005 -0.00006 2.09534 A70 2.09035 -0.00003 -0.00003 -0.00008 -0.00011 2.09023 A71 2.09353 0.00002 0.00002 0.00008 0.00010 2.09363 A72 2.09931 0.00000 0.00000 0.00001 0.00001 2.09932 A73 2.10867 0.00003 -0.00010 0.00016 0.00007 2.10874 A74 2.07639 0.00000 0.00000 0.00001 0.00002 2.07640 A75 2.09812 -0.00003 0.00010 -0.00018 -0.00008 2.09804 A76 3.14107 0.00004 0.00048 -0.00000 0.00047 3.14154 A77 3.14063 0.00008 0.00032 0.00136 0.00169 3.14232 D1 0.00892 0.00002 0.00041 -0.00033 0.00008 0.00900 D2 3.12418 0.00002 0.00001 0.00034 0.00035 3.12453 D3 -0.00768 -0.00002 -0.00041 0.00033 -0.00008 -0.00776 D4 3.13843 -0.00000 -0.00008 0.00016 0.00007 3.13850 D5 -0.81898 0.00004 0.00101 0.00061 0.00162 -0.81736 D6 1.72775 0.00002 0.00074 0.00072 0.00146 1.72922 D7 2.95008 0.00001 0.00065 0.00049 0.00114 2.95122 D8 -0.00833 0.00002 0.00026 -0.00044 -0.00017 -0.00850 D9 3.13400 -0.00000 -0.00010 0.00016 0.00006 3.13406 D10 0.00726 -0.00001 -0.00007 0.00019 0.00012 0.00739 D11 -3.13119 -0.00002 0.00014 -0.00031 -0.00017 -3.13135 D12 -0.00094 0.00002 0.00028 -0.00035 -0.00007 -0.00100 D13 3.12951 -0.00000 0.00089 -0.00114 -0.00025 3.12926 D14 0.00585 -0.00003 -0.00034 0.00049 0.00015 0.00600 D15 -3.13646 -0.00000 0.00001 -0.00010 -0.00008 -3.13654 D16 -0.00423 -0.00001 -0.00014 0.00010 -0.00004 -0.00427 D17 3.13437 0.00000 -0.00034 0.00058 0.00024 3.13461 D18 -3.13311 0.00002 -0.00082 0.00100 0.00018 -3.13293 D19 0.00548 0.00003 -0.00102 0.00147 0.00046 0.00594 D20 -0.86467 -0.00002 -0.00297 0.00001 -0.00296 -0.86763 D21 -3.02065 -0.00000 -0.00348 0.00020 -0.00328 -3.02393 D22 1.19205 0.00000 -0.00384 0.00060 -0.00324 1.18881 D23 2.26306 -0.00005 -0.00223 -0.00097 -0.00320 2.25987 D24 0.10708 -0.00003 -0.00274 -0.00078 -0.00351 0.10357 D25 -1.96340 -0.00003 -0.00309 -0.00038 -0.00348 -1.96687 D26 -0.00754 -0.00001 -0.00029 0.00024 -0.00005 -0.00759 D27 -3.12439 -0.00002 0.00010 -0.00040 -0.00030 -3.12469 D28 0.00142 -0.00000 -0.00004 0.00002 -0.00002 0.00140 D29 -3.14017 0.00000 -0.00004 0.00005 0.00000 -3.14017 D30 1.15085 -0.00001 -0.00005 -0.00005 -0.00010 1.15075 D31 -1.34953 -0.00000 0.00038 -0.00013 0.00025 -1.34927 D32 -2.65868 0.00003 0.00008 0.00025 0.00032 -2.65835 D33 -3.01840 -0.00002 0.00045 -0.00017 0.00028 -3.01813 D34 0.76440 -0.00001 0.00088 -0.00025 0.00063 0.76503 D35 -0.54474 0.00002 0.00057 0.00013 0.00070 -0.54405 D36 -0.92323 -0.00002 0.00045 -0.00027 0.00018 -0.92305 D37 2.85958 -0.00000 0.00089 -0.00035 0.00053 2.86011 D38 1.55043 0.00003 0.00058 0.00003 0.00060 1.55103 D39 -0.03582 -0.00001 -0.00040 -0.00020 -0.00060 -0.03642 D40 -2.56502 0.00004 0.00050 0.00035 0.00085 -2.56418 D41 2.45293 -0.00001 -0.00094 0.00001 -0.00092 2.45201 D42 -0.07628 0.00003 -0.00003 0.00056 0.00052 -0.07576 D43 0.09777 0.00004 0.00017 0.00055 0.00071 0.09848 D44 2.67236 0.00003 -0.00027 0.00070 0.00042 2.67279 D45 -2.36334 -0.00001 0.00015 0.00021 0.00036 -2.36298 D46 0.21126 -0.00002 -0.00029 0.00036 0.00007 0.21133 D47 -2.85873 0.00005 0.00181 0.00024 0.00205 -2.85667 D48 0.29861 0.00004 0.00185 -0.00025 0.00160 0.30021 D49 -0.25965 -0.00002 0.00080 -0.00025 0.00055 -0.25909 D50 2.89769 -0.00003 0.00084 -0.00074 0.00010 2.89779 D51 2.31553 -0.00000 0.00173 0.00022 0.00195 2.31749 D52 -0.81031 -0.00001 0.00177 -0.00028 0.00149 -0.80882 D53 0.03853 -0.00000 -0.00222 -0.00039 -0.00260 0.03592 D54 3.04895 -0.00000 -0.00263 0.00014 -0.00248 3.04647 D55 -2.51687 0.00002 -0.00127 0.00010 -0.00116 -2.51804 D56 0.49355 0.00001 -0.00168 0.00063 -0.00105 0.49250 D57 1.19966 -0.00003 -0.00222 -0.00044 -0.00266 1.19700 D58 -2.07310 -0.00003 -0.00263 0.00009 -0.00254 -2.07565 D59 -0.21201 -0.00001 -0.00010 -0.00059 -0.00069 -0.21270 D60 -2.56421 0.00001 -0.00060 -0.00006 -0.00066 -2.56487 D61 2.31200 0.00002 0.00091 -0.00015 0.00076 2.31276 D62 -0.04020 0.00004 0.00042 0.00037 0.00079 -0.03941 D63 3.13388 -0.00000 -0.00053 0.00017 -0.00035 3.13353 D64 -0.20284 0.00000 -0.00052 -0.00006 -0.00057 -0.20341 D65 -0.02362 0.00001 -0.00056 0.00067 0.00011 -0.02351 D66 2.92285 0.00001 -0.00056 0.00044 -0.00011 2.92274 D67 -2.84889 0.00001 0.00087 -0.00018 0.00069 -2.84819 D68 0.46893 0.00000 0.00110 -0.00038 0.00072 0.46965 D69 0.48379 0.00002 0.00084 0.00011 0.00095 0.48474 D70 -2.48158 0.00001 0.00107 -0.00010 0.00097 -2.48060 D71 -0.25607 -0.00002 -0.00181 0.00031 -0.00150 -0.25757 D72 2.69679 -0.00001 -0.00209 0.00058 -0.00151 2.69529 D73 2.76355 0.00001 0.00174 -0.00008 0.00166 2.76522 D74 -0.24236 0.00002 0.00222 -0.00065 0.00157 -0.24078 D75 -0.08853 -0.00003 0.00006 -0.00040 -0.00034 -0.08887 D76 3.02520 -0.00003 -0.00037 0.00032 -0.00006 3.02514 D77 1.24840 0.00003 -0.00005 0.00015 0.00010 1.24850 D78 -1.92106 0.00003 -0.00049 0.00087 0.00038 -1.92067 D79 -2.68656 -0.00000 0.00053 -0.00053 0.00000 -2.68656 D80 0.42717 0.00000 0.00010 0.00019 0.00029 0.42745 D81 0.00532 0.00001 0.00035 -0.00027 0.00008 0.00540 D82 -3.13628 0.00001 0.00035 -0.00030 0.00005 -3.13622 D83 -3.14127 -0.00000 -0.00002 -0.00008 -0.00010 -3.14136 D84 0.00032 -0.00001 -0.00001 -0.00011 -0.00012 0.00020 D85 -3.12646 -0.00002 -0.00097 -0.00053 -0.00150 -3.12795 D86 0.01507 -0.00001 -0.00102 -0.00044 -0.00146 0.01362 D87 0.01514 -0.00001 -0.00098 -0.00050 -0.00147 0.01367 D88 -3.12651 -0.00001 -0.00102 -0.00041 -0.00143 -3.12794 D89 -3.14066 0.00000 -0.00009 0.00005 -0.00004 -3.14070 D90 0.00207 -0.00000 -0.00017 0.00004 -0.00014 0.00193 D91 0.00099 -0.00000 -0.00004 -0.00004 -0.00008 0.00091 D92 -3.13946 -0.00000 -0.00013 -0.00005 -0.00018 -3.13964 D93 3.14113 -0.00000 0.00009 -0.00007 0.00002 3.14115 D94 -0.00054 -0.00000 0.00004 -0.00001 0.00003 -0.00051 D95 -0.00052 0.00000 0.00005 0.00001 0.00006 -0.00046 D96 3.14100 0.00000 -0.00001 0.00007 0.00007 3.14106 D97 -0.00073 0.00000 0.00002 0.00005 0.00007 -0.00066 D98 3.14150 0.00000 -0.00003 0.00002 -0.00001 3.14149 D99 3.13975 0.00000 0.00010 0.00006 0.00016 3.13991 D100 -0.00121 0.00000 0.00005 0.00004 0.00008 -0.00113 D101 -0.00002 -0.00000 0.00001 -0.00003 -0.00003 -0.00005 D102 -3.14111 -0.00001 0.00002 -0.00013 -0.00011 -3.14122 D103 3.14094 0.00000 0.00006 -0.00001 0.00005 3.14099 D104 -0.00015 -0.00000 0.00007 -0.00011 -0.00003 -0.00019 D105 0.00048 0.00000 -0.00000 0.00001 0.00001 0.00049 D106 -3.14139 0.00000 -0.00001 -0.00000 -0.00001 -3.14140 D107 3.14157 0.00001 -0.00002 0.00011 0.00009 -3.14152 D108 -0.00030 0.00000 -0.00002 0.00010 0.00008 -0.00022 D109 -0.00021 -0.00000 -0.00003 0.00000 -0.00002 -0.00023 D110 3.14146 -0.00000 0.00003 -0.00006 -0.00003 3.14143 D111 -3.14152 0.00000 -0.00002 0.00001 -0.00001 -3.14153 D112 0.00015 -0.00000 0.00003 -0.00005 -0.00002 0.00013 Item Value Threshold Converged? Maximum Force 0.000332 0.000002 NO RMS Force 0.000051 0.000001 NO Maximum Displacement 0.010954 0.000006 NO RMS Displacement 0.001732 0.000004 NO Predicted change in Energy=-1.251363D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.731894 5.276011 7.317840 2 9 0 -1.125798 7.888034 3.781652 3 9 0 3.836626 9.715895 3.955831 4 8 0 3.137495 5.676386 4.876650 5 1 0 3.370802 5.430367 3.955437 6 7 0 5.324649 7.402465 0.968561 7 7 0 4.488731 6.003229 2.515999 8 7 0 4.996157 7.111249 3.108388 9 7 0 2.017604 7.546780 8.471291 10 7 0 -0.453613 9.375123 15.434660 11 6 0 4.705848 6.228212 1.234561 12 6 0 5.485267 7.931217 2.168499 13 6 0 4.934285 7.257103 4.553413 14 6 0 3.530331 6.985918 5.058409 15 6 0 2.383106 8.044448 4.920286 16 6 0 1.044797 7.523321 4.568688 17 6 0 0.091076 8.353696 4.112679 18 6 0 0.287112 9.783846 4.203835 19 6 0 1.563436 10.219862 4.188805 20 6 0 2.593154 9.395987 4.385048 21 6 0 3.041558 7.613807 6.291406 22 6 0 2.290962 6.927272 7.362676 23 6 0 1.088804 5.481952 8.894298 24 6 0 1.333032 6.743146 9.356504 25 6 0 0.942012 7.293137 10.667620 26 6 0 0.259796 6.517143 11.611497 27 6 0 -0.101421 7.047248 12.837003 28 6 0 0.217980 8.374557 13.140674 29 6 0 0.899758 9.159836 12.207152 30 6 0 1.255805 8.619090 10.983732 31 6 0 -0.153907 8.928283 14.409725 32 1 0 4.407922 5.521015 0.473799 33 1 0 5.937584 8.884264 2.399349 34 1 0 0.836466 6.469859 4.695560 35 1 0 -0.573574 10.405116 4.445605 36 1 0 3.650032 8.417574 6.691783 37 1 0 0.577066 4.668127 9.385406 38 1 0 0.005632 5.486485 11.393731 39 1 0 -0.629636 6.438034 13.561098 40 1 0 1.147274 10.188399 12.442940 41 1 0 1.783910 9.220874 10.255213 42 1 0 5.280263 8.253190 4.809757 43 1 0 5.594724 6.518440 5.013938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243443 0.000000 3 F 5.953619 5.291225 0.000000 4 O 2.845246 4.926061 4.201705 0.000000 5 H 3.743742 5.127352 4.310771 0.981626 0.000000 6 N 7.598885 7.053902 4.060783 4.799600 4.077760 7 N 5.584503 6.056178 4.035126 2.739587 1.910476 8 N 5.634093 6.207658 2.974366 2.939423 2.486894 9 N 2.562903 5.655983 5.329473 4.204043 5.167523 10 N 9.352108 11.766726 12.259110 11.749395 12.726343 11 C 6.837936 6.576532 4.508302 4.003630 3.134018 12 C 6.903162 6.805168 3.016231 4.234428 3.730733 13 C 4.671412 6.141522 2.758191 2.414871 2.477705 14 C 3.356067 4.911563 2.960113 1.379213 1.913566 15 C 3.719756 3.692338 2.415912 2.485705 2.956332 16 C 3.616676 2.337504 3.602400 2.808095 3.188547 17 C 4.736822 1.344322 3.988651 4.127022 4.396269 18 C 5.666127 2.401803 3.558816 5.044660 5.340752 19 C 5.853281 3.582621 2.340011 4.857362 5.124480 20 C 5.130033 4.058154 1.353806 3.791228 4.063920 21 C 2.869508 4.872466 3.241268 2.400903 3.214430 22 C 1.743912 5.041929 4.666058 2.908894 3.875056 23 C 1.714991 6.069007 7.061534 4.514027 5.440820 24 C 2.543172 6.199644 6.653758 4.946024 5.920086 25 C 3.989202 7.214312 7.700433 6.400732 7.377150 26 C 4.705632 8.068810 9.035206 7.371987 8.335148 27 C 6.079431 9.151811 10.074974 8.702704 9.672272 28 C 6.767445 9.467510 9.962687 9.170485 10.147764 29 C 6.299358 8.758390 8.776029 8.418916 9.386469 30 C 4.984134 7.620789 7.566704 7.035390 8.002381 31 C 8.196960 10.722995 11.217334 10.596588 11.573725 32 H 7.352691 6.867803 5.481600 4.585109 3.633957 33 H 7.409377 7.265989 2.743769 4.926256 4.575936 34 H 3.017187 2.587843 4.481619 2.440723 2.837461 35 H 6.314478 2.661107 4.490520 6.026502 6.367614 36 H 3.733714 5.617636 3.034121 3.327389 4.060661 37 H 2.444990 6.683532 8.098455 5.282165 6.153904 38 H 4.431384 8.061720 9.374796 7.233048 8.164297 39 H 6.775351 9.898800 11.088419 9.496895 10.454072 40 H 7.123200 9.245347 8.915542 9.031500 9.981015 41 H 4.918618 7.221485 6.643862 6.582137 7.521525 42 H 5.267353 6.498304 2.225485 3.351992 3.513437 43 H 4.666161 6.968482 3.799240 2.601130 2.692612 6 7 8 9 10 6 N 0.000000 7 N 2.247485 0.000000 8 N 2.184393 1.355033 0.000000 9 N 8.200509 6.629821 6.149976 0.000000 10 N 15.701838 14.236861 13.666093 7.611718 0.000000 11 C 1.353715 1.319030 2.091712 7.831701 15.432624 12 C 1.321071 2.197949 1.339764 7.204004 14.606375 13 C 3.608973 2.433470 1.453685 4.892925 12.325461 14 C 4.485527 2.889300 2.442732 3.775007 11.368672 15 C 4.967993 3.792206 3.313891 3.604290 10.971314 16 C 5.593985 4.287761 4.232674 4.022091 11.124016 17 C 6.179047 5.235786 5.158692 4.833231 11.381004 18 C 6.443195 5.898767 5.524300 5.119594 11.262644 19 C 5.696879 5.397742 4.755455 5.068661 11.456496 20 C 4.807035 4.312466 3.553071 4.521969 11.461986 21 C 5.795675 4.352236 3.768902 2.409331 9.945730 22 C 7.093221 5.401326 5.044889 1.299054 8.870264 23 C 9.189563 7.246650 7.169294 2.303285 7.766091 24 C 9.312642 7.569572 7.252099 1.377704 6.860276 25 C 10.643835 8.982873 8.579696 2.458677 5.385824 26 C 11.819841 10.043709 9.751356 3.743118 4.826342 27 C 13.054821 11.343835 10.983413 4.878446 3.505833 28 C 13.235686 11.693854 11.183635 5.072179 2.591243 29 C 12.205488 10.805708 10.186496 4.219974 3.506390 30 C 10.878388 9.433824 8.847874 2.835938 4.827469 31 C 14.594780 13.098501 12.551693 6.472171 1.157576 32 H 2.150589 2.099915 3.133037 8.589367 16.196173 33 H 2.149087 3.226940 2.128991 7.350074 14.526103 34 H 5.907967 4.278699 4.498170 4.100121 11.199693 35 H 7.476282 6.980467 6.607543 5.575880 11.037871 36 H 6.048972 4.895881 4.044659 2.567052 9.705395 37 H 10.042880 8.017005 8.055940 3.346251 7.733794 38 H 11.859474 9.958882 9.807758 4.102865 5.626857 39 H 13.962652 12.181172 11.889572 5.843229 3.488225 40 H 12.524906 11.279412 10.555407 4.848672 3.489218 41 H 10.103730 8.807083 8.114564 2.457555 5.644198 42 H 3.934526 3.309104 2.068672 4.954876 12.125372 43 H 4.149641 2.779993 2.083465 5.080017 12.382830 11 12 13 14 15 11 C 0.000000 12 C 2.092836 0.000000 13 C 3.482180 2.538864 0.000000 14 C 4.071580 3.614823 1.516460 0.000000 15 C 4.720001 4.148320 2.695000 1.567064 0.000000 16 C 5.118300 5.064096 3.898618 2.589692 1.478602 17 C 5.839295 5.749402 4.985323 3.820170 2.449748 18 C 6.401902 5.881806 5.301212 4.367742 2.816380 19 C 5.876698 4.969939 4.502611 3.883720 2.437077 20 C 4.942048 3.927208 3.175542 2.672105 1.468760 21 C 5.501037 4.803210 2.594276 1.467455 1.580817 22 C 6.623757 6.179885 3.871422 2.617083 2.687349 23 C 8.503615 8.400248 6.064831 4.789260 4.902487 24 C 8.809483 8.385702 6.025185 4.833289 4.740894 25 C 10.211911 9.658332 7.302265 6.185227 5.972694 26 C 11.292991 10.884639 8.497937 7.338877 7.184247 27 C 12.585599 12.075159 9.696403 8.584865 8.357134 28 C 12.903615 12.179060 9.860694 8.844377 8.507145 29 C 11.978250 11.104546 8.858753 7.921513 7.519496 30 C 10.614397 9.801523 7.532279 6.553638 6.194061 31 C 14.300088 13.514512 11.217371 10.236870 9.862406 32 H 1.080577 3.137157 4.464786 4.892316 5.498986 33 H 3.150955 1.079898 2.879974 4.058224 4.437874 34 H 5.197020 5.489350 4.175174 2.766746 2.218542 35 H 7.458527 6.929282 6.344929 5.376661 3.813139 36 H 5.974054 4.905582 2.751113 2.175289 2.209644 37 H 9.269141 9.317830 7.002593 5.728598 5.882059 38 H 11.218330 11.004910 8.614909 7.403250 7.355342 39 H 13.433351 13.015873 10.619156 9.481626 9.290899 40 H 12.408637 11.378805 9.229224 8.394412 7.919225 41 H 9.943133 8.986556 6.803806 5.920455 5.495858 42 H 4.148796 2.668696 1.085173 2.174873 2.906770 43 H 3.893330 3.178749 1.092651 2.117129 3.556960 16 17 18 19 20 16 C 0.000000 17 C 1.344266 0.000000 18 C 2.411883 1.446399 0.000000 19 C 2.772117 2.378280 1.348829 0.000000 20 C 2.436803 2.724143 2.345443 1.333267 0.000000 21 C 2.638750 3.741608 4.080931 3.660232 2.647911 22 C 3.116821 4.175723 4.706772 4.630756 3.879709 23 C 4.783307 5.666238 6.414784 6.694381 6.157603 24 C 4.859520 5.624413 6.073697 6.232636 5.774153 25 C 6.104140 6.694485 6.957948 7.136310 6.827807 26 C 7.157498 7.722284 8.096021 8.396783 8.121198 27 C 8.360950 8.823700 9.064850 9.361012 9.176756 28 C 8.653738 9.028911 9.047539 9.238580 9.129390 29 C 7.813152 8.174614 8.050950 8.115294 8.006788 30 C 6.511376 6.974123 6.947087 6.987713 6.777514 31 C 10.012832 10.315974 10.251179 10.444359 10.404769 32 H 5.664623 6.316699 7.004711 6.631103 5.797125 33 H 5.522460 6.115445 5.999438 4.911125 3.923018 34 H 1.081333 2.108127 3.395011 3.853286 3.427039 35 H 3.307419 2.181955 1.088674 2.160342 3.324181 36 H 3.477711 4.395683 4.400661 3.723845 2.719432 37 H 5.618868 6.451453 7.287203 7.668073 7.170833 38 H 7.197901 7.825722 8.381000 8.760284 8.432148 39 H 9.211135 9.667565 9.979642 10.341743 10.165419 40 H 8.313663 8.595053 8.293756 8.264679 8.224847 41 H 5.980346 6.430273 6.259114 6.152063 5.928268 42 H 4.304649 5.236763 5.257529 4.250669 2.950749 43 H 4.680798 5.871165 6.284099 5.534678 4.205378 21 22 23 24 25 21 C 0.000000 22 C 1.477277 0.000000 23 C 3.890129 2.424871 0.000000 24 C 3.615514 2.219658 1.365245 0.000000 25 C 4.864378 3.588339 2.539018 1.474589 0.000000 26 C 6.102806 4.727189 3.023582 2.507570 1.399460 27 C 7.283141 5.975461 4.405872 3.776772 2.419801 28 C 7.447403 6.306912 5.211258 4.269050 2.794582 29 C 6.478701 5.512597 4.953542 3.762222 2.420023 30 C 5.120296 4.128661 3.772964 2.484552 1.398765 31 C 8.823035 7.722844 6.621288 5.702706 4.228249 32 H 6.331767 7.342732 9.051126 9.478977 10.911780 33 H 5.014891 6.462375 8.790379 8.613262 9.790390 34 H 2.952587 3.072180 4.320768 4.695280 6.029463 35 H 4.926213 5.367520 6.840462 6.415769 7.120034 36 H 1.084705 2.125599 4.475360 3.908061 4.940143 37 H 4.931895 3.483189 1.079524 2.208624 2.944136 38 H 6.306828 4.852629 2.724050 2.737058 2.160564 39 H 8.228520 6.869474 5.064203 4.650136 3.401984 40 H 6.932403 6.144270 5.894653 4.629294 3.402416 41 H 4.458263 3.726188 4.039159 2.673968 2.143605 42 H 2.759691 4.148660 6.475459 6.207558 7.352326 43 H 3.057844 4.074134 6.036126 6.088546 7.362881 26 27 28 29 30 26 C 0.000000 27 C 1.383240 0.000000 28 C 2.406266 1.398564 0.000000 29 C 2.783556 2.421178 1.397480 0.000000 30 C 2.409212 2.783408 2.406092 1.384172 0.000000 31 C 3.716830 2.452448 1.433667 2.452582 3.717568 32 H 11.926757 13.248108 13.643608 12.775750 11.401430 33 H 11.077193 12.197902 12.179890 11.029443 9.781666 34 H 6.940099 8.215601 8.679306 7.978972 6.658539 35 H 8.195172 9.050622 8.964037 7.997689 7.020229 36 H 6.269683 7.329046 7.305411 6.207596 4.918715 37 H 2.911185 4.246655 5.288535 5.314304 4.315719 38 H 1.083641 2.128491 3.381991 3.867121 3.397682 39 H 2.144363 1.083728 2.155303 3.403003 3.867132 40 H 3.867433 3.403139 2.154169 1.083883 2.145647 41 H 3.387122 3.865846 3.390321 2.143716 1.082488 42 H 8.630331 9.739276 9.749135 8.644784 7.378897 43 H 8.484648 9.691546 9.919596 8.986769 7.673161 31 32 33 34 35 31 C 0.000000 32 H 15.054228 0.000000 33 H 13.466897 4.166420 0.000000 34 H 10.069244 5.610603 6.092893 0.000000 35 H 10.081708 8.027764 6.992520 4.187714 0.000000 36 H 8.619594 6.901288 4.886275 3.961648 5.180202 37 H 6.627746 9.737537 9.762989 5.030723 7.657587 38 H 4.579044 11.773966 11.297428 6.820763 8.532577 39 H 2.673542 14.053302 13.179418 8.986002 9.941483 40 H 2.673800 13.254306 11.203640 8.599188 8.183254 41 H 4.593552 10.781950 8.892744 6.274988 6.380572 42 H 11.051938 5.198682 2.576895 4.789639 6.247464 43 H 11.275412 4.797522 3.542704 4.769145 7.312808 36 37 38 39 40 36 H 0.000000 37 H 5.545907 0.000000 38 H 6.631837 2.242680 0.000000 39 H 8.331964 4.693091 2.450814 0.000000 40 H 6.517317 6.336170 4.950978 4.298014 0.000000 41 H 4.101918 4.789628 4.290007 4.949574 2.475391 42 H 2.495336 7.477253 8.878351 10.714834 8.893375 43 H 3.194324 6.907263 8.544276 10.573697 9.404174 41 42 43 41 H 0.000000 42 H 6.543232 0.000000 43 H 7.021141 1.774805 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203634 0.0637845 0.0616310 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4868090322 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000735 -0.000355 0.000191 Rot= 1.000000 0.000005 0.000000 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1203 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 3.19D-15 for 2834 2046. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945631 A.U. after 9 cycles NFock= 9 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 0.000005434 -0.000008528 0.000021028 2 9 -0.000182111 -0.000108703 -0.000040071 3 9 -0.000158833 -0.000034041 0.000057025 4 8 -0.000026994 0.000032234 -0.000118806 5 1 0.000007513 -0.000016685 0.000086528 6 7 -0.000029046 0.000015784 -0.000231729 7 7 -0.000062089 0.000059152 0.000053601 8 7 0.000151038 -0.000076236 -0.000175019 9 7 -0.000018941 0.000006324 0.000056008 10 7 0.000012974 -0.000041700 -0.000114191 11 6 0.000047750 -0.000060987 0.000091416 12 6 -0.000107422 0.000019164 0.000325749 13 6 -0.000174365 0.000025842 0.000033516 14 6 0.000223299 -0.000024537 -0.000059141 15 6 -0.000111566 0.000027458 0.000162533 16 6 -0.000049522 0.000030711 -0.000029739 17 6 0.000281050 0.000127402 0.000062143 18 6 -0.000065597 -0.000060294 -0.000012064 19 6 -0.000033789 0.000064449 -0.000002939 20 6 0.000234179 0.000006749 -0.000086387 21 6 -0.000070294 -0.000025345 -0.000066016 22 6 0.000010793 -0.000068346 -0.000023195 23 6 0.000001139 0.000071497 -0.000001148 24 6 0.000016859 0.000015304 -0.000008410 25 6 0.000023115 0.000070069 0.000010546 26 6 0.000024402 0.000010332 -0.000066243 27 6 -0.000010769 0.000064881 0.000067017 28 6 -0.000026783 -0.000045064 -0.000016671 29 6 -0.000020861 0.000064509 0.000084644 30 6 -0.000013741 -0.000167129 -0.000070322 31 6 0.000003128 0.000044916 0.000121252 32 1 0.000002764 0.000006237 -0.000016084 33 1 0.000026262 -0.000002497 -0.000011843 34 1 -0.000008587 -0.000010977 -0.000013512 35 1 0.000032984 0.000019296 -0.000002956 36 1 0.000007814 0.000029888 -0.000016702 37 1 0.000005923 -0.000029835 -0.000027795 38 1 -0.000007234 -0.000005811 -0.000001801 39 1 0.000003435 0.000003187 -0.000007951 40 1 -0.000003436 -0.000019852 -0.000006121 41 1 0.000008026 0.000018831 -0.000006702 42 1 0.000011995 -0.000007585 -0.000000972 43 1 0.000040102 -0.000020064 0.000001527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325749 RMS 0.000078489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000213437 RMS 0.000034704 Search for a local minimum. Step number 11 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -1.30D-06 DEPred=-1.25D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-02 DXNew= 5.0454D-01 3.6571D-02 Trust test= 1.04D+00 RLast= 1.22D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00172 0.00525 0.01065 0.01099 0.01155 Eigenvalues --- 0.01446 0.01520 0.01678 0.01707 0.01766 Eigenvalues --- 0.01803 0.01847 0.01947 0.02047 0.02113 Eigenvalues --- 0.02115 0.02134 0.02171 0.02178 0.02207 Eigenvalues --- 0.02209 0.02230 0.02235 0.02240 0.02304 Eigenvalues --- 0.02393 0.02401 0.02477 0.02500 0.02536 Eigenvalues --- 0.02558 0.02629 0.02886 0.02915 0.03367 Eigenvalues --- 0.04266 0.04677 0.05542 0.05757 0.06506 Eigenvalues --- 0.08520 0.09128 0.09274 0.11005 0.12916 Eigenvalues --- 0.13053 0.15785 0.15870 0.15977 0.15997 Eigenvalues --- 0.16000 0.16000 0.16006 0.16045 0.16215 Eigenvalues --- 0.16648 0.17709 0.17857 0.20331 0.20986 Eigenvalues --- 0.22021 0.22886 0.23035 0.23247 0.23349 Eigenvalues --- 0.23898 0.24136 0.24243 0.24645 0.24725 Eigenvalues --- 0.24989 0.25000 0.25214 0.25937 0.26869 Eigenvalues --- 0.29644 0.30388 0.30587 0.31304 0.32226 Eigenvalues --- 0.33233 0.33304 0.34553 0.34651 0.34994 Eigenvalues --- 0.35212 0.35255 0.35379 0.35429 0.35448 Eigenvalues --- 0.35475 0.35501 0.35702 0.35804 0.35886 Eigenvalues --- 0.35954 0.36051 0.36149 0.40355 0.42131 Eigenvalues --- 0.42732 0.42869 0.43235 0.46005 0.46433 Eigenvalues --- 0.47085 0.47778 0.48223 0.49029 0.49585 Eigenvalues --- 0.50277 0.51510 0.51886 0.52573 0.54171 Eigenvalues --- 0.55164 0.55762 0.57224 0.58685 0.60647 Eigenvalues --- 0.63057 0.64965 1.50662 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.83223064D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17961 0.17699 -0.16505 -0.37337 0.07949 RFO-DIIS coefs: 0.04584 0.03071 0.05813 0.00745 -0.03979 Iteration 1 RMS(Cart)= 0.00149813 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29552 -0.00003 0.00020 -0.00018 0.00002 3.29554 R2 3.24086 -0.00001 -0.00012 0.00005 -0.00007 3.24079 R3 2.54040 0.00021 0.00000 0.00021 0.00022 2.54062 R4 2.55832 -0.00017 0.00005 -0.00017 -0.00012 2.55820 R5 1.85501 -0.00008 -0.00033 0.00011 -0.00022 1.85478 R6 2.60634 -0.00001 0.00021 -0.00017 0.00004 2.60637 R7 2.55815 0.00005 0.00024 -0.00008 0.00016 2.55831 R8 2.49646 0.00017 0.00010 0.00016 0.00025 2.49672 R9 2.56064 -0.00006 -0.00009 0.00005 -0.00005 2.56059 R10 2.49260 -0.00001 -0.00009 0.00004 -0.00006 2.49255 R11 2.53179 -0.00015 -0.00008 -0.00014 -0.00022 2.53157 R12 2.74707 -0.00003 0.00001 -0.00003 -0.00002 2.74704 R13 2.45486 0.00004 0.00007 -0.00002 0.00005 2.45490 R14 2.60348 -0.00004 0.00012 -0.00010 0.00002 2.60350 R15 2.18750 -0.00012 0.00073 -0.00056 0.00017 2.18767 R16 2.04199 0.00001 -0.00006 0.00007 0.00001 2.04200 R17 2.04071 0.00001 -0.00006 0.00005 -0.00000 2.04071 R18 2.86569 -0.00012 0.00005 -0.00022 -0.00017 2.86553 R19 2.05068 -0.00000 -0.00004 -0.00000 -0.00004 2.05064 R20 2.06481 0.00004 -0.00019 0.00020 0.00002 2.06483 R21 2.96132 0.00006 0.00016 0.00033 0.00050 2.96182 R22 2.77309 0.00000 -0.00009 -0.00001 -0.00009 2.77300 R23 2.79415 -0.00001 -0.00027 0.00008 -0.00019 2.79397 R24 2.77555 0.00003 -0.00016 0.00022 0.00007 2.77562 R25 2.98731 -0.00003 -0.00032 -0.00007 -0.00039 2.98692 R26 2.54029 -0.00006 0.00003 -0.00007 -0.00004 2.54025 R27 2.04342 0.00001 -0.00002 0.00005 0.00002 2.04345 R28 2.73330 -0.00003 0.00007 -0.00015 -0.00008 2.73322 R29 2.54892 0.00002 0.00013 -0.00005 0.00009 2.54900 R30 2.05729 -0.00002 -0.00004 0.00001 -0.00004 2.05726 R31 2.51951 0.00006 -0.00007 0.00009 0.00002 2.51953 R32 2.79165 0.00000 0.00008 -0.00005 0.00003 2.79168 R33 2.04980 0.00002 -0.00006 0.00009 0.00002 2.04982 R34 2.57994 -0.00001 0.00001 -0.00003 -0.00002 2.57991 R35 2.04001 0.00001 -0.00009 0.00008 -0.00001 2.04000 R36 2.78657 -0.00000 0.00005 -0.00006 -0.00001 2.78656 R37 2.64460 -0.00002 0.00011 -0.00011 -0.00000 2.64459 R38 2.64328 -0.00010 0.00012 -0.00022 -0.00010 2.64318 R39 2.61394 0.00007 0.00001 0.00008 0.00010 2.61404 R40 2.04779 0.00001 -0.00014 0.00012 -0.00002 2.04776 R41 2.64290 -0.00005 0.00005 -0.00010 -0.00005 2.64285 R42 2.04795 -0.00001 -0.00007 0.00003 -0.00004 2.04791 R43 2.64085 -0.00001 0.00007 -0.00006 0.00001 2.64086 R44 2.70924 0.00000 -0.00013 0.00009 -0.00004 2.70920 R45 2.61571 0.00009 -0.00005 0.00014 0.00009 2.61580 R46 2.04824 -0.00002 -0.00007 0.00001 -0.00006 2.04818 R47 2.04561 0.00002 -0.00006 0.00008 0.00002 2.04562 A1 1.55367 -0.00002 0.00000 -0.00001 -0.00001 1.55366 A2 1.86914 0.00005 0.00022 -0.00007 0.00016 1.86930 A3 1.79700 -0.00008 -0.00026 0.00020 -0.00006 1.79694 A4 1.79631 -0.00002 -0.00015 0.00019 0.00004 1.79635 A5 1.90760 0.00008 0.00015 -0.00005 0.00011 1.90771 A6 2.09518 -0.00002 -0.00036 0.00025 -0.00012 2.09506 A7 2.28034 -0.00006 0.00021 -0.00021 -0.00000 2.28033 A8 1.95489 -0.00000 -0.00010 0.00008 -0.00002 1.95487 A9 1.99774 0.00002 0.00021 -0.00026 -0.00005 1.99769 A10 2.15963 -0.00003 -0.00002 -0.00001 -0.00003 2.15960 A11 2.12581 0.00000 -0.00019 0.00027 0.00008 2.12589 A12 1.92609 -0.00001 0.00005 -0.00009 -0.00004 1.92605 A13 2.21220 -0.00001 0.00023 -0.00015 0.00008 2.21228 A14 2.14489 0.00002 -0.00028 0.00024 -0.00004 2.14485 A15 1.93102 -0.00005 -0.00014 0.00012 -0.00002 1.93100 A16 1.88951 0.00001 0.00026 -0.00015 0.00011 1.88962 A17 1.90224 -0.00000 0.00001 -0.00014 -0.00013 1.90211 A18 1.96130 0.00001 0.00029 -0.00020 0.00009 1.96139 A19 1.87376 0.00004 -0.00035 0.00039 0.00004 1.87380 A20 1.90526 -0.00001 -0.00009 -0.00001 -0.00010 1.90516 A21 1.97100 -0.00000 -0.00006 0.00006 -0.00000 1.97099 A22 2.00559 -0.00000 -0.00019 -0.00001 -0.00020 2.00540 A23 2.00658 0.00001 0.00015 -0.00016 -0.00001 2.00657 A24 2.12660 0.00001 -0.00011 0.00029 0.00018 2.12678 A25 2.10790 0.00001 0.00037 -0.00018 0.00019 2.10810 A26 2.03254 0.00002 -0.00002 -0.00021 -0.00023 2.03231 A27 2.15196 -0.00002 -0.00066 0.00025 -0.00041 2.15155 A28 1.94669 -0.00001 0.00004 -0.00001 0.00003 1.94672 A29 2.07972 0.00003 0.00035 0.00008 0.00042 2.08015 A30 2.10271 -0.00000 0.00027 -0.00007 0.00020 2.10291 A31 2.10031 0.00000 0.00025 -0.00012 0.00013 2.10044 A32 2.08271 0.00001 -0.00014 0.00014 0.00000 2.08271 A33 2.10007 -0.00001 -0.00011 -0.00002 -0.00013 2.09995 A34 2.10804 -0.00007 -0.00004 -0.00015 -0.00019 2.10785 A35 2.07225 0.00003 0.00025 -0.00003 0.00022 2.07247 A36 2.08661 0.00004 -0.00025 0.00021 -0.00005 2.08656 A37 2.03440 -0.00001 -0.00014 0.00011 -0.00003 2.03436 A38 2.06134 0.00004 0.00005 0.00012 0.00017 2.06151 A39 2.17255 -0.00003 0.00007 -0.00020 -0.00014 2.17241 A40 2.12871 -0.00002 0.00002 -0.00007 -0.00004 2.12867 A41 2.05368 0.00001 -0.00037 0.00027 -0.00011 2.05357 A42 2.11378 -0.00001 0.00020 -0.00019 0.00001 2.11380 A43 2.10808 -0.00000 0.00017 -0.00004 0.00013 2.10821 A44 2.18915 0.00001 0.00009 -0.00003 0.00006 2.18921 A45 2.02679 -0.00003 -0.00029 0.00005 -0.00023 2.02656 A46 2.14592 0.00000 0.00001 0.00013 0.00014 2.14606 A47 1.93044 -0.00002 -0.00007 -0.00017 -0.00024 1.93020 A48 1.94091 0.00001 0.00009 -0.00005 0.00004 1.94095 A49 1.98891 0.00001 -0.00000 -0.00000 -0.00001 1.98890 A50 2.19479 0.00003 -0.00008 0.00009 0.00000 2.19480 A51 2.09919 -0.00004 0.00008 -0.00007 0.00001 2.09920 A52 1.93377 0.00003 0.00003 0.00002 0.00005 1.93381 A53 2.10065 -0.00006 -0.00005 -0.00013 -0.00018 2.10048 A54 2.24875 0.00003 0.00002 0.00011 0.00013 2.24888 A55 1.99349 -0.00001 0.00006 -0.00008 -0.00001 1.99348 A56 2.07773 -0.00000 0.00004 -0.00002 0.00001 2.07774 A57 2.21197 0.00002 -0.00010 0.00010 0.00000 2.21197 A58 2.12015 0.00002 -0.00009 0.00010 0.00001 2.12016 A59 2.08865 -0.00000 0.00003 -0.00002 0.00001 2.08866 A60 2.07438 -0.00001 0.00006 -0.00008 -0.00002 2.07436 A61 2.10871 0.00001 -0.00004 0.00005 0.00001 2.10872 A62 2.10155 -0.00000 0.00013 -0.00009 0.00004 2.10159 A63 2.07292 -0.00001 -0.00010 0.00005 -0.00005 2.07287 A64 2.09029 0.00000 -0.00014 0.00011 -0.00004 2.09025 A65 2.09880 -0.00000 -0.00009 0.00004 -0.00005 2.09875 A66 2.09410 0.00000 0.00023 -0.00015 0.00008 2.09418 A67 2.09401 -0.00001 0.00028 -0.00022 0.00007 2.09408 A68 2.09383 0.00002 -0.00014 0.00013 -0.00001 2.09382 A69 2.09534 -0.00000 -0.00014 0.00008 -0.00006 2.09528 A70 2.09023 -0.00001 -0.00022 0.00013 -0.00009 2.09014 A71 2.09363 0.00001 0.00024 -0.00014 0.00009 2.09372 A72 2.09932 0.00000 -0.00002 0.00002 -0.00000 2.09932 A73 2.10874 0.00002 0.00006 0.00002 0.00007 2.10881 A74 2.07640 -0.00000 0.00011 -0.00006 0.00005 2.07645 A75 2.09804 -0.00002 -0.00017 0.00005 -0.00012 2.09792 A76 3.14154 -0.00000 0.00065 -0.00034 0.00031 3.14185 A77 3.14232 -0.00003 -0.00010 -0.00028 -0.00038 3.14193 D1 0.00900 0.00001 0.00055 -0.00034 0.00022 0.00922 D2 3.12453 0.00001 0.00036 -0.00002 0.00034 3.12487 D3 -0.00776 -0.00001 -0.00051 0.00030 -0.00021 -0.00797 D4 3.13850 -0.00000 -0.00015 0.00024 0.00009 3.13859 D5 -0.81736 0.00003 0.00156 -0.00020 0.00137 -0.81599 D6 1.72922 0.00004 0.00099 0.00041 0.00141 1.73062 D7 2.95122 0.00001 0.00081 0.00024 0.00104 2.95226 D8 -0.00850 0.00003 0.00013 0.00043 0.00056 -0.00794 D9 3.13406 -0.00000 -0.00015 0.00003 -0.00013 3.13393 D10 0.00739 -0.00001 0.00006 -0.00012 -0.00006 0.00733 D11 -3.13135 -0.00002 -0.00057 0.00015 -0.00042 -3.13178 D12 -0.00100 0.00003 0.00027 0.00045 0.00072 -0.00028 D13 3.12926 0.00000 0.00021 -0.00044 -0.00023 3.12903 D14 0.00600 -0.00004 -0.00025 -0.00055 -0.00080 0.00520 D15 -3.13654 -0.00000 0.00002 -0.00016 -0.00013 -3.13667 D16 -0.00427 -0.00001 -0.00022 -0.00021 -0.00043 -0.00469 D17 3.13461 -0.00001 0.00038 -0.00047 -0.00008 3.13452 D18 -3.13293 0.00002 -0.00014 0.00080 0.00066 -3.13227 D19 0.00594 0.00003 0.00046 0.00054 0.00100 0.00694 D20 -0.86763 -0.00000 -0.00174 0.00008 -0.00167 -0.86930 D21 -3.02393 0.00001 -0.00219 0.00036 -0.00183 -3.02576 D22 1.18881 0.00002 -0.00224 0.00053 -0.00171 1.18711 D23 2.25987 -0.00004 -0.00182 -0.00103 -0.00285 2.25702 D24 0.10357 -0.00003 -0.00227 -0.00075 -0.00302 0.10055 D25 -1.96687 -0.00002 -0.00232 -0.00057 -0.00289 -1.96976 D26 -0.00759 -0.00001 -0.00043 0.00027 -0.00016 -0.00775 D27 -3.12469 -0.00001 -0.00025 -0.00002 -0.00028 -3.12497 D28 0.00140 -0.00000 0.00003 -0.00003 -0.00000 0.00140 D29 -3.14017 0.00000 0.00014 -0.00010 0.00003 -3.14013 D30 1.15075 -0.00000 -0.00044 0.00037 -0.00007 1.15068 D31 -1.34927 -0.00001 0.00021 -0.00017 0.00004 -1.34923 D32 -2.65835 0.00002 0.00027 -0.00008 0.00019 -2.65816 D33 -3.01813 -0.00001 0.00000 0.00012 0.00012 -3.01801 D34 0.76503 -0.00002 0.00064 -0.00041 0.00023 0.76526 D35 -0.54405 0.00001 0.00070 -0.00033 0.00038 -0.54367 D36 -0.92305 0.00000 -0.00016 0.00024 0.00008 -0.92297 D37 2.86011 -0.00001 0.00048 -0.00029 0.00019 2.86030 D38 1.55103 0.00002 0.00054 -0.00021 0.00034 1.55137 D39 -0.03642 -0.00001 -0.00024 -0.00042 -0.00066 -0.03707 D40 -2.56418 0.00001 0.00089 -0.00045 0.00044 -2.56374 D41 2.45201 -0.00001 -0.00085 0.00015 -0.00070 2.45130 D42 -0.07576 0.00001 0.00028 0.00012 0.00039 -0.07536 D43 0.09848 0.00003 0.00041 0.00024 0.00065 0.09913 D44 2.67279 0.00002 0.00023 0.00014 0.00037 2.67316 D45 -2.36298 0.00001 -0.00024 0.00061 0.00038 -2.36260 D46 0.21133 0.00000 -0.00042 0.00052 0.00011 0.21144 D47 -2.85667 0.00002 0.00177 -0.00008 0.00169 -2.85498 D48 0.30021 0.00001 0.00147 -0.00024 0.00123 0.30144 D49 -0.25909 -0.00001 0.00052 0.00006 0.00058 -0.25851 D50 2.89779 -0.00002 0.00023 -0.00011 0.00012 2.89791 D51 2.31749 0.00000 0.00168 0.00004 0.00172 2.31921 D52 -0.80882 -0.00000 0.00138 -0.00013 0.00126 -0.80756 D53 0.03592 -0.00000 -0.00209 -0.00015 -0.00223 0.03369 D54 3.04647 -0.00001 -0.00212 0.00019 -0.00193 3.04453 D55 -2.51804 0.00001 -0.00100 -0.00011 -0.00111 -2.51915 D56 0.49250 0.00000 -0.00104 0.00022 -0.00081 0.49169 D57 1.19700 -0.00002 -0.00220 -0.00015 -0.00235 1.19465 D58 -2.07565 -0.00002 -0.00224 0.00019 -0.00205 -2.07770 D59 -0.21270 -0.00001 -0.00040 -0.00033 -0.00073 -0.21343 D60 -2.56487 -0.00000 -0.00048 -0.00017 -0.00066 -2.56553 D61 2.31276 0.00000 0.00079 -0.00033 0.00046 2.31323 D62 -0.03941 0.00001 0.00071 -0.00017 0.00054 -0.03887 D63 3.13353 -0.00000 -0.00017 -0.00012 -0.00029 3.13324 D64 -0.20341 0.00000 -0.00041 0.00004 -0.00038 -0.20379 D65 -0.02351 0.00001 0.00013 0.00005 0.00018 -0.02333 D66 2.92274 0.00001 -0.00012 0.00021 0.00009 2.92283 D67 -2.84819 -0.00001 0.00045 -0.00024 0.00020 -2.84800 D68 0.46965 -0.00000 0.00055 -0.00036 0.00019 0.46984 D69 0.48474 0.00000 0.00072 -0.00038 0.00033 0.48507 D70 -2.48060 0.00001 0.00083 -0.00050 0.00032 -2.48028 D71 -0.25757 0.00001 -0.00131 0.00074 -0.00057 -0.25814 D72 2.69529 0.00001 -0.00143 0.00091 -0.00053 2.69476 D73 2.76522 -0.00000 0.00141 -0.00026 0.00115 2.76637 D74 -0.24078 -0.00000 0.00149 -0.00064 0.00085 -0.23993 D75 -0.08887 -0.00002 0.00007 -0.00024 -0.00017 -0.08904 D76 3.02514 -0.00002 -0.00014 0.00009 -0.00004 3.02510 D77 1.24850 0.00002 0.00033 0.00002 0.00035 1.24885 D78 -1.92067 0.00002 0.00013 0.00035 0.00048 -1.92020 D79 -2.68656 -0.00000 0.00035 -0.00018 0.00017 -2.68639 D80 0.42745 -0.00000 0.00015 0.00015 0.00030 0.42775 D81 0.00540 0.00001 0.00039 -0.00022 0.00017 0.00557 D82 -3.13622 0.00001 0.00027 -0.00015 0.00013 -3.13610 D83 -3.14136 -0.00000 -0.00001 -0.00016 -0.00017 -3.14153 D84 0.00020 -0.00001 -0.00012 -0.00008 -0.00021 -0.00001 D85 -3.12795 -0.00001 -0.00119 -0.00036 -0.00155 -3.12951 D86 0.01362 -0.00001 -0.00121 -0.00029 -0.00150 0.01212 D87 0.01367 -0.00001 -0.00107 -0.00044 -0.00151 0.01216 D88 -3.12794 -0.00001 -0.00108 -0.00038 -0.00146 -3.12940 D89 -3.14070 0.00000 -0.00004 0.00002 -0.00002 -3.14073 D90 0.00193 -0.00000 -0.00013 0.00001 -0.00012 0.00181 D91 0.00091 -0.00000 -0.00003 -0.00005 -0.00008 0.00083 D92 -3.13964 -0.00000 -0.00011 -0.00006 -0.00017 -3.13981 D93 3.14115 -0.00000 0.00003 -0.00004 -0.00000 3.14115 D94 -0.00051 0.00000 0.00001 0.00001 0.00002 -0.00049 D95 -0.00046 0.00000 0.00002 0.00003 0.00005 -0.00041 D96 3.14106 0.00000 -0.00001 0.00008 0.00007 3.14113 D97 -0.00066 0.00000 0.00002 0.00003 0.00005 -0.00061 D98 3.14149 0.00000 -0.00002 0.00003 0.00001 3.14150 D99 3.13991 0.00000 0.00010 0.00004 0.00014 3.14005 D100 -0.00113 0.00000 0.00006 0.00004 0.00010 -0.00103 D101 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00003 D102 -3.14122 0.00000 -0.00003 0.00000 -0.00003 -3.14125 D103 3.14099 0.00000 0.00004 0.00001 0.00005 3.14104 D104 -0.00019 0.00000 0.00001 0.00000 0.00001 -0.00017 D105 0.00049 -0.00000 -0.00001 -0.00003 -0.00004 0.00045 D106 -3.14140 -0.00000 0.00001 -0.00003 -0.00001 -3.14141 D107 -3.14152 -0.00000 0.00002 -0.00002 0.00000 -3.14152 D108 -0.00022 -0.00000 0.00004 -0.00002 0.00003 -0.00019 D109 -0.00023 0.00000 -0.00000 0.00001 0.00001 -0.00022 D110 3.14143 -0.00000 0.00003 -0.00004 -0.00001 3.14142 D111 -3.14153 -0.00000 -0.00002 0.00001 -0.00002 -3.14155 D112 0.00013 -0.00000 0.00001 -0.00004 -0.00004 0.00010 Item Value Threshold Converged? Maximum Force 0.000213 0.000002 NO RMS Force 0.000035 0.000001 NO Maximum Displacement 0.008677 0.000006 NO RMS Displacement 0.001498 0.000004 NO Predicted change in Energy=-6.977248D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732533 5.275758 7.318417 2 9 0 -1.124844 7.886909 3.779006 3 9 0 3.837374 9.716144 3.958136 4 8 0 3.137330 5.676541 4.876652 5 1 0 3.371538 5.430178 3.955885 6 7 0 5.321857 7.403780 0.968467 7 7 0 4.489920 6.002632 2.516339 8 7 0 4.995886 7.111406 3.108509 9 7 0 2.017902 7.546694 8.471676 10 7 0 -0.453715 9.375559 15.434783 11 6 0 4.705933 6.227993 1.234812 12 6 0 5.482338 7.932650 2.168519 13 6 0 4.934250 7.257045 4.553555 14 6 0 3.530403 6.985988 5.058652 15 6 0 2.382920 8.044676 4.920895 16 6 0 1.044979 7.523373 4.568577 17 6 0 0.091642 8.353262 4.110949 18 6 0 0.287385 9.783456 4.201385 19 6 0 1.563711 10.219630 4.187096 20 6 0 2.593311 9.396061 4.385301 21 6 0 3.041557 7.613782 6.291611 22 6 0 2.291296 6.927139 7.363067 23 6 0 1.089229 5.481832 8.894729 24 6 0 1.333370 6.743036 9.356915 25 6 0 0.942267 7.293038 10.667998 26 6 0 0.258476 6.517582 11.611173 27 6 0 -0.102788 7.047703 12.836715 28 6 0 0.218138 8.374472 13.141020 29 6 0 0.901441 9.159275 12.208203 30 6 0 1.257510 8.618431 10.984777 31 6 0 -0.153787 8.928232 14.410021 32 1 0 4.408838 5.520334 0.474148 33 1 0 5.932992 8.886493 2.399324 34 1 0 0.836582 6.469954 4.695805 35 1 0 -0.573466 10.404885 4.442073 36 1 0 3.650103 8.417595 6.691821 37 1 0 0.577684 4.667858 9.385783 38 1 0 0.002994 5.487378 11.392868 39 1 0 -0.632216 6.438872 13.560215 40 1 0 1.150138 10.187415 12.444445 41 1 0 1.786782 9.219878 10.256812 42 1 0 5.280545 8.252941 4.810125 43 1 0 5.594662 6.518135 5.013743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245011 0.000000 3 F 5.953056 5.291672 0.000000 4 O 2.845399 4.925107 4.201443 0.000000 5 H 3.743902 5.126818 4.311208 0.981509 0.000000 6 N 7.598263 7.049291 4.060645 4.798898 4.077195 7 N 5.584933 6.055609 4.036678 2.739874 1.910700 8 N 5.634039 6.205990 2.974673 2.939285 2.486580 9 N 2.562927 5.658069 5.328136 4.204140 5.167624 10 N 9.352189 11.769607 12.257360 11.749573 12.726495 11 C 6.837990 6.574411 4.509777 4.003450 3.133905 12 C 6.902286 6.800780 3.014877 4.233565 3.729949 13 C 4.671290 6.140787 2.757686 2.414809 2.477240 14 C 3.356152 4.911260 2.959581 1.379232 1.913603 15 C 3.719949 3.692317 2.415812 2.485791 2.957061 16 C 3.617474 2.337458 3.602548 2.807781 3.189002 17 C 4.738291 1.344436 3.988898 4.126421 4.396155 18 C 5.667775 2.402017 3.558949 5.044296 5.340720 19 C 5.854532 3.582800 2.339971 4.857100 5.124505 20 C 5.130399 4.058301 1.353741 3.791070 4.064266 21 C 2.869535 4.873056 3.240117 2.400871 3.214440 22 C 1.743924 5.043478 4.665026 2.908957 3.875139 23 C 1.714954 6.071008 7.060571 4.514153 5.440936 24 C 2.543170 6.201962 6.652535 4.946154 5.920207 25 C 3.989190 7.216914 7.699048 6.400864 7.377267 26 C 4.705606 8.070407 9.033731 7.372173 8.335289 27 C 6.079458 9.153741 10.073462 8.702934 9.672460 28 C 6.767431 9.470408 9.961140 9.170621 10.147881 29 C 6.299399 8.762198 8.774589 8.419043 9.386602 30 C 4.984105 7.624557 7.565339 7.035455 8.002461 31 C 8.196928 10.725941 11.215707 10.596701 11.573818 32 H 7.352989 6.866177 5.483572 4.585104 3.634091 33 H 7.408019 7.260561 2.740407 4.925106 4.574937 34 H 3.017768 2.587561 4.481814 2.440421 2.838066 35 H 6.316559 2.661556 4.490441 6.026284 6.367663 36 H 3.733743 5.618384 3.032217 3.327334 4.060493 37 H 2.444836 6.685570 8.097538 5.282187 6.153905 38 H 4.431393 8.062299 9.373377 7.233321 8.164501 39 H 6.775317 9.900078 11.086824 9.497099 10.454217 40 H 7.123183 9.249742 8.914078 9.031524 9.981061 41 H 4.918658 7.226088 6.642630 6.582199 7.521633 42 H 5.267213 6.498168 2.224768 3.351959 3.513122 43 H 4.665947 6.967774 3.798636 2.601068 2.691653 6 7 8 9 10 6 N 0.000000 7 N 2.247498 0.000000 8 N 2.184381 1.355008 0.000000 9 N 8.199676 6.630312 6.149912 0.000000 10 N 15.700938 14.237358 13.666073 7.611734 0.000000 11 C 1.353802 1.319000 2.091706 7.831774 15.432703 12 C 1.321205 2.197918 1.339649 7.202851 14.605220 13 C 3.608965 2.433357 1.453673 4.892919 12.325559 14 C 4.484805 2.889813 2.442627 3.775021 11.368700 15 C 4.966869 3.793584 3.314111 3.604063 10.970852 16 C 5.591671 4.288584 4.232161 4.022599 11.124347 17 C 6.175100 5.235751 5.157393 4.834973 11.382958 18 C 6.438985 5.898755 5.523062 5.121833 11.265205 19 C 5.693175 5.397889 4.754391 5.070355 11.458313 20 C 4.805092 4.313410 3.552775 4.522135 11.461930 21 C 5.794802 4.352727 3.768809 2.409368 9.945772 22 C 7.092419 5.401799 5.044802 1.299079 8.870312 23 C 9.188834 7.247054 7.169227 2.303273 7.766215 24 C 9.311857 7.570038 7.252055 1.377715 6.860345 25 C 10.643025 8.983347 8.579667 2.458691 5.385898 26 C 11.819069 10.044217 9.751460 3.743140 4.826514 27 C 13.054076 11.344396 10.983558 4.878513 3.505997 28 C 13.234849 11.694340 11.183625 5.072193 2.591315 29 C 12.204651 10.806193 10.186397 4.220016 3.506286 30 C 10.877535 9.434263 8.847721 2.835929 4.827431 31 C 14.593904 13.098963 12.551660 6.472158 1.157668 32 H 2.150657 2.099936 3.133049 8.589713 16.196536 33 H 2.149250 3.226888 2.128860 7.348228 14.524201 34 H 5.906164 4.279643 4.497864 4.100255 11.199690 35 H 7.471774 6.980412 6.606291 5.578721 11.041445 36 H 6.048088 4.896120 4.044427 2.567184 9.705586 37 H 10.042095 8.017261 8.055781 3.346269 7.734121 38 H 11.858797 9.959456 9.808010 4.102927 5.627043 39 H 13.961882 12.181698 11.889743 5.843255 3.488552 40 H 12.523975 11.279798 10.555156 4.848641 3.489065 41 H 10.102888 8.807528 8.114323 2.457575 5.644062 42 H 3.934606 3.309144 2.068727 4.954854 12.125401 43 H 4.150066 2.779069 2.083367 5.080202 12.383288 11 12 13 14 15 11 C 0.000000 12 C 2.092957 0.000000 13 C 3.482116 2.538747 0.000000 14 C 4.071631 3.613736 1.516371 0.000000 15 C 4.720586 4.146627 2.695290 1.567327 0.000000 16 C 5.118064 5.061417 3.898408 2.589650 1.478503 17 C 5.837860 5.745393 4.984821 3.820033 2.449733 18 C 6.400424 5.877547 5.300955 4.367825 2.816436 19 C 5.875602 4.965940 4.502414 3.883803 2.437209 20 C 4.942207 3.924559 3.175483 2.672076 1.468797 21 C 5.501070 4.801976 2.594299 1.467406 1.580612 22 C 6.623805 6.178764 3.871357 2.617093 2.687283 23 C 8.503625 8.399275 6.064764 4.789290 4.902363 24 C 8.809541 8.384638 6.025181 4.833326 4.740685 25 C 10.211978 9.657250 7.302304 6.185264 5.972406 26 C 11.293033 10.883697 8.498214 7.338967 7.183669 27 C 12.585702 12.074236 9.696718 8.584996 8.356609 28 C 12.903699 12.177963 9.860776 8.844413 8.506791 29 C 11.978392 11.103354 8.858649 7.921534 7.519439 30 C 10.614501 9.800299 7.532092 6.553614 6.194062 31 C 14.300151 13.513381 11.217438 10.236878 9.862001 32 H 1.080582 3.137287 4.464727 4.892593 5.500019 33 H 3.151093 1.079897 2.879809 4.056647 4.435086 34 H 5.197008 5.487231 4.175001 2.766699 2.218463 35 H 7.456876 6.924864 6.344781 5.376872 3.813144 36 H 5.973950 4.904337 2.751017 2.175102 2.209299 37 H 9.269023 9.316834 7.002427 5.728555 5.881922 38 H 11.218389 11.004144 8.615406 7.403428 7.354608 39 H 13.433386 13.014986 10.619552 9.481735 9.290183 40 H 12.408730 11.377460 9.228907 8.394328 7.919274 41 H 9.943305 8.985242 6.803412 5.920418 5.496226 42 H 4.148911 2.668593 1.085153 2.174841 2.907211 43 H 3.892858 3.179429 1.092660 2.117090 3.557279 16 17 18 19 20 16 C 0.000000 17 C 1.344244 0.000000 18 C 2.411795 1.446357 0.000000 19 C 2.772078 2.378259 1.348874 0.000000 20 C 2.436777 2.724160 2.345463 1.333277 0.000000 21 C 2.638814 3.742207 4.081910 3.661073 2.647916 22 C 3.117367 4.177150 4.708550 4.632135 3.879932 23 C 4.783872 5.667878 6.416728 6.695795 6.157791 24 C 4.860069 5.626267 6.075996 6.234324 5.774334 25 C 6.104633 6.696457 6.960470 7.138153 6.827952 26 C 7.157399 7.723401 8.097637 8.397959 8.120980 27 C 8.360965 8.825038 9.066726 9.362386 9.176608 28 C 8.654179 9.030982 9.050254 9.240559 9.129496 29 C 7.814132 8.177466 8.054551 8.117950 8.007264 30 C 6.512445 6.977039 6.950743 6.990427 6.778064 31 C 10.013226 10.318029 10.253892 10.446326 10.404827 32 H 5.664986 6.315852 7.003776 6.630544 5.797803 33 H 5.518735 6.110267 5.993734 4.905507 3.918831 34 H 1.081345 2.108042 3.394902 3.853255 3.427041 35 H 3.307337 2.182010 1.088655 2.160291 3.324067 36 H 3.477711 4.396327 4.401786 3.724784 2.719235 37 H 5.619413 6.453086 7.289142 7.669470 7.171016 38 H 7.197358 7.826079 8.381802 8.760891 8.431699 39 H 9.210791 9.668376 9.980962 10.342707 10.165039 40 H 8.314895 8.598354 8.297926 8.267763 8.225497 41 H 5.982008 6.433985 6.263706 6.155544 5.929264 42 H 4.304722 5.236757 5.257821 4.250986 2.951004 43 H 4.680629 5.870772 6.284062 5.534707 4.205413 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890118 2.424844 0.000000 24 C 3.615548 2.219672 1.365232 0.000000 25 C 4.864428 3.588360 2.539006 1.474586 0.000000 26 C 6.102863 4.727208 3.023574 2.507570 1.399458 27 C 7.283251 5.975534 4.405918 3.776822 2.419848 28 C 7.447466 6.306940 5.211252 4.269048 2.794584 29 C 6.478789 5.512664 4.953581 3.762262 2.420070 30 C 5.120347 4.128675 3.772913 2.484511 1.398711 31 C 8.823072 7.722847 6.621270 5.702684 4.228230 32 H 6.332050 7.343044 9.051379 9.479296 10.912111 33 H 5.012992 6.460632 8.788859 8.611562 9.788637 34 H 2.952432 3.072377 4.321016 4.695458 6.029572 35 H 4.927416 5.369709 6.843036 6.418787 7.123424 36 H 1.084718 2.125649 4.475442 3.908212 4.940343 37 H 4.931839 3.483131 1.079521 2.208678 2.944243 38 H 6.306924 4.852684 2.724085 2.737095 2.160574 39 H 8.228586 6.869495 5.064194 4.650137 3.401987 40 H 6.932419 6.144269 5.894634 4.629273 3.402410 41 H 4.458344 3.726251 4.039163 2.673975 2.143593 42 H 2.759781 4.148599 6.475350 6.207519 7.352329 43 H 3.058061 4.074167 6.036133 6.088705 7.363142 26 27 28 29 30 26 C 0.000000 27 C 1.383291 0.000000 28 C 2.406262 1.398539 0.000000 29 C 2.783593 2.421206 1.397486 0.000000 30 C 2.409151 2.783393 2.406074 1.384222 0.000000 31 C 3.716819 2.452403 1.433647 2.452527 3.717531 32 H 11.927000 13.248423 13.643962 12.776219 11.401859 33 H 11.075651 12.196350 12.178085 11.027467 9.779672 34 H 6.939654 8.215269 8.679362 7.979523 6.659152 35 H 8.197514 9.053299 8.967769 8.002478 7.025016 36 H 6.270024 7.329429 7.305642 6.207713 4.918771 37 H 2.911311 4.246838 5.288673 5.314480 4.315781 38 H 1.083628 2.128497 3.381957 3.867145 3.397624 39 H 2.144363 1.083707 2.155313 3.403033 3.867095 40 H 3.867438 3.403159 2.154206 1.083851 2.145664 41 H 3.387095 3.865840 3.390281 2.143695 1.082497 42 H 8.630579 9.739560 9.749181 8.644625 7.378666 43 H 8.485338 9.692280 9.919961 8.986779 7.673029 31 32 33 34 35 31 C 0.000000 32 H 15.054564 0.000000 33 H 13.465046 4.166579 0.000000 34 H 10.069259 5.611165 6.089900 0.000000 35 H 10.085466 8.026619 6.986582 4.187636 0.000000 36 H 8.619799 6.901396 4.884361 3.961476 5.181623 37 H 6.627881 9.737643 9.761497 5.030952 7.660214 38 H 4.579003 11.774167 11.296137 6.819897 8.533917 39 H 2.673570 14.053508 13.177947 8.985327 9.943501 40 H 2.673808 13.254765 11.201454 8.599958 8.188776 41 H 4.593475 10.782501 8.890575 6.276127 6.386407 42 H 11.051967 5.198819 2.576633 4.789668 6.247860 43 H 11.275783 4.796844 3.543836 4.768934 7.312963 36 37 38 39 40 36 H 0.000000 37 H 5.545964 0.000000 38 H 6.632302 2.242827 0.000000 39 H 8.332373 4.693211 2.450760 0.000000 40 H 6.517268 6.336295 4.950971 4.298058 0.000000 41 H 4.101803 4.789728 4.289998 4.949547 2.475315 42 H 2.495242 7.477056 8.878817 10.715207 8.892992 43 H 3.194559 6.907122 8.545318 10.574615 9.403869 41 42 43 41 H 0.000000 42 H 6.542763 0.000000 43 H 7.020623 1.774734 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203594 0.0637819 0.0616307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4798835983 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.001132 -0.000572 0.000363 Rot= 1.000000 0.000010 0.000001 -0.000034 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35852547. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1911. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 3043 3000. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1911. Iteration 1 A^-1*A deviation from orthogonality is 4.14D-15 for 1175 244. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945705 A.U. after 8 cycles NFock= 8 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 0.000000891 0.000016892 -0.000009678 2 9 -0.000114176 -0.000057761 -0.000019018 3 9 -0.000107055 -0.000007741 0.000029069 4 8 -0.000020327 0.000071037 -0.000018240 5 1 0.000019506 -0.000039723 -0.000004743 6 7 0.000012911 -0.000015674 -0.000118263 7 7 0.000003169 -0.000031099 0.000083567 8 7 0.000067279 -0.000074910 -0.000101151 9 7 -0.000022583 -0.000011586 0.000031282 10 7 0.000079420 -0.000143930 -0.000305495 11 6 -0.000005215 0.000089197 0.000056872 12 6 -0.000059653 -0.000006080 0.000143712 13 6 -0.000131193 0.000019275 0.000022935 14 6 0.000139158 -0.000068746 -0.000048234 15 6 -0.000065731 0.000052666 0.000092921 16 6 -0.000038550 -0.000028161 -0.000024619 17 6 0.000187411 0.000114543 0.000050183 18 6 -0.000043653 -0.000077306 -0.000037204 19 6 -0.000040206 0.000071499 0.000027279 20 6 0.000165282 -0.000014639 -0.000048796 21 6 -0.000047381 -0.000007686 -0.000026587 22 6 0.000004618 -0.000059902 0.000001838 23 6 0.000010945 0.000040177 0.000010656 24 6 0.000013558 0.000027845 -0.000016487 25 6 0.000009082 0.000039207 0.000008988 26 6 0.000011104 0.000026375 -0.000021359 27 6 0.000013357 0.000037116 -0.000003855 28 6 -0.000016901 -0.000030272 0.000001205 29 6 -0.000018769 -0.000001110 0.000037761 30 6 -0.000004912 -0.000087881 -0.000035288 31 6 -0.000074263 0.000166656 0.000320202 32 1 0.000006297 0.000006586 -0.000010825 33 1 0.000017211 -0.000000118 -0.000028038 34 1 -0.000006933 -0.000004205 -0.000006395 35 1 0.000015835 0.000019360 -0.000006722 36 1 0.000005125 0.000021453 -0.000003233 37 1 0.000002914 -0.000023311 -0.000012910 38 1 -0.000007099 -0.000014443 -0.000007524 39 1 -0.000003523 0.000000678 0.000005225 40 1 -0.000001595 -0.000002308 0.000002739 41 1 0.000005810 0.000009890 -0.000008488 42 1 0.000008758 -0.000002566 -0.000004662 43 1 0.000030080 -0.000019295 0.000001378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320202 RMS 0.000066195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000346512 RMS 0.000031685 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= -7.33D-07 DEPred=-6.98D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 9.59D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00170 0.00503 0.01064 0.01081 0.01152 Eigenvalues --- 0.01446 0.01511 0.01646 0.01682 0.01760 Eigenvalues --- 0.01803 0.01847 0.01928 0.02050 0.02113 Eigenvalues --- 0.02118 0.02140 0.02171 0.02178 0.02207 Eigenvalues --- 0.02209 0.02230 0.02235 0.02240 0.02307 Eigenvalues --- 0.02395 0.02422 0.02498 0.02509 0.02522 Eigenvalues --- 0.02563 0.02667 0.02902 0.03140 0.03427 Eigenvalues --- 0.04538 0.04682 0.05509 0.05802 0.06561 Eigenvalues --- 0.08634 0.09025 0.09242 0.10999 0.12727 Eigenvalues --- 0.12996 0.15599 0.15849 0.15981 0.15997 Eigenvalues --- 0.16000 0.16000 0.16006 0.16065 0.16215 Eigenvalues --- 0.16571 0.17783 0.17931 0.20310 0.20988 Eigenvalues --- 0.22017 0.22789 0.23018 0.23252 0.23354 Eigenvalues --- 0.23983 0.24094 0.24217 0.24626 0.24724 Eigenvalues --- 0.24982 0.25001 0.25124 0.25960 0.26800 Eigenvalues --- 0.29375 0.30360 0.30618 0.31014 0.31970 Eigenvalues --- 0.33244 0.33463 0.34447 0.34650 0.34995 Eigenvalues --- 0.35205 0.35262 0.35378 0.35383 0.35464 Eigenvalues --- 0.35475 0.35497 0.35668 0.35804 0.35866 Eigenvalues --- 0.35948 0.36080 0.36168 0.40382 0.42124 Eigenvalues --- 0.42699 0.42836 0.44055 0.45999 0.46457 Eigenvalues --- 0.46585 0.47184 0.48137 0.48933 0.49455 Eigenvalues --- 0.49930 0.50716 0.51993 0.52175 0.53199 Eigenvalues --- 0.54738 0.55618 0.56326 0.58666 0.61320 Eigenvalues --- 0.63701 0.64959 1.62764 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-9.62606900D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.67711 -0.24092 -0.22474 -0.31521 -0.03972 RFO-DIIS coefs: 0.13194 0.03970 0.03935 -0.02546 -0.04204 Iteration 1 RMS(Cart)= 0.00188405 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29554 -0.00004 0.00006 -0.00015 -0.00009 3.29545 R2 3.24079 0.00001 -0.00009 0.00005 -0.00003 3.24076 R3 2.54062 0.00013 0.00031 0.00000 0.00031 2.54093 R4 2.55820 -0.00011 -0.00020 0.00001 -0.00019 2.55801 R5 1.85478 0.00002 -0.00029 0.00020 -0.00010 1.85469 R6 2.60637 -0.00003 0.00004 -0.00011 -0.00007 2.60630 R7 2.55831 -0.00002 0.00022 -0.00014 0.00008 2.55839 R8 2.49672 0.00005 0.00038 -0.00018 0.00021 2.49692 R9 2.56059 -0.00006 -0.00007 -0.00003 -0.00011 2.56049 R10 2.49255 0.00002 -0.00007 0.00006 -0.00000 2.49255 R11 2.53157 -0.00004 -0.00033 0.00015 -0.00018 2.53138 R12 2.74704 -0.00002 -0.00007 0.00001 -0.00006 2.74699 R13 2.45490 0.00001 0.00008 -0.00005 0.00003 2.45493 R14 2.60350 -0.00005 -0.00006 0.00002 -0.00004 2.60346 R15 2.18767 -0.00035 0.00019 -0.00028 -0.00009 2.18758 R16 2.04200 0.00000 0.00003 -0.00002 0.00001 2.04201 R17 2.04071 0.00000 0.00001 -0.00001 -0.00000 2.04071 R18 2.86553 -0.00007 -0.00027 -0.00000 -0.00027 2.86525 R19 2.05064 -0.00000 -0.00005 0.00002 -0.00003 2.05061 R20 2.06483 0.00003 0.00006 0.00001 0.00007 2.06490 R21 2.96182 0.00007 0.00074 0.00006 0.00080 2.96262 R22 2.77300 0.00002 -0.00008 -0.00002 -0.00010 2.77290 R23 2.79397 0.00001 -0.00030 0.00008 -0.00021 2.79375 R24 2.77562 0.00003 0.00004 -0.00002 0.00002 2.77564 R25 2.98692 -0.00002 -0.00034 -0.00001 -0.00035 2.98657 R26 2.54025 -0.00003 -0.00008 0.00006 -0.00002 2.54023 R27 2.04345 0.00001 0.00004 -0.00001 0.00002 2.04347 R28 2.73322 -0.00004 -0.00015 -0.00011 -0.00027 2.73295 R29 2.54900 0.00001 0.00017 0.00002 0.00019 2.54919 R30 2.05726 -0.00000 -0.00005 0.00004 -0.00001 2.05725 R31 2.51953 0.00006 0.00010 0.00008 0.00018 2.51971 R32 2.79168 -0.00000 0.00007 -0.00005 0.00001 2.79169 R33 2.04982 0.00002 0.00005 0.00000 0.00005 2.04987 R34 2.57991 0.00000 -0.00001 -0.00000 -0.00002 2.57990 R35 2.04000 0.00001 -0.00002 0.00004 0.00002 2.04002 R36 2.78656 -0.00000 0.00001 -0.00002 -0.00001 2.78655 R37 2.64459 -0.00002 -0.00002 -0.00002 -0.00003 2.64456 R38 2.64318 -0.00006 -0.00020 0.00006 -0.00014 2.64304 R39 2.61404 0.00002 0.00019 -0.00012 0.00007 2.61411 R40 2.04776 0.00002 -0.00004 0.00006 0.00002 2.04778 R41 2.64285 -0.00003 -0.00011 0.00005 -0.00006 2.64280 R42 2.04791 0.00000 -0.00006 0.00005 -0.00001 2.04790 R43 2.64086 -0.00002 -0.00000 -0.00001 -0.00002 2.64085 R44 2.70920 0.00002 -0.00005 0.00007 0.00002 2.70922 R45 2.61580 0.00004 0.00019 -0.00008 0.00011 2.61591 R46 2.04818 -0.00000 -0.00009 0.00006 -0.00003 2.04815 R47 2.04562 0.00001 0.00004 -0.00000 0.00004 2.04566 A1 1.55366 -0.00002 -0.00012 0.00011 -0.00001 1.55365 A2 1.86930 0.00005 0.00033 0.00001 0.00035 1.86965 A3 1.79694 -0.00006 -0.00004 -0.00016 -0.00020 1.79674 A4 1.79635 -0.00005 0.00015 -0.00033 -0.00018 1.79617 A5 1.90771 0.00005 0.00010 0.00011 0.00021 1.90792 A6 2.09506 -0.00002 -0.00008 -0.00008 -0.00017 2.09489 A7 2.28033 -0.00003 -0.00003 -0.00003 -0.00006 2.28027 A8 1.95487 0.00001 -0.00002 0.00003 0.00000 1.95487 A9 1.99769 0.00006 -0.00016 0.00034 0.00018 1.99788 A10 2.15960 -0.00004 0.00001 -0.00020 -0.00019 2.15941 A11 2.12589 -0.00002 0.00016 -0.00015 0.00001 2.12590 A12 1.92605 0.00001 -0.00004 0.00003 -0.00002 1.92603 A13 2.21228 -0.00004 0.00012 -0.00023 -0.00011 2.21217 A14 2.14485 0.00003 -0.00007 0.00020 0.00013 2.14498 A15 1.93100 -0.00002 -0.00009 -0.00004 -0.00013 1.93087 A16 1.88962 0.00001 0.00020 -0.00013 0.00007 1.88969 A17 1.90211 -0.00001 -0.00024 0.00011 -0.00013 1.90198 A18 1.96139 0.00001 0.00009 0.00005 0.00014 1.96153 A19 1.87380 0.00002 0.00012 -0.00001 0.00011 1.87391 A20 1.90516 -0.00001 -0.00010 0.00003 -0.00007 1.90509 A21 1.97099 -0.00001 -0.00008 0.00009 0.00001 1.97100 A22 2.00540 -0.00000 -0.00033 0.00006 -0.00026 2.00513 A23 2.00657 0.00001 0.00027 -0.00022 0.00005 2.00662 A24 2.12678 0.00002 0.00022 -0.00003 0.00019 2.12696 A25 2.10810 0.00001 0.00017 0.00005 0.00021 2.10831 A26 2.03231 -0.00000 -0.00032 -0.00008 -0.00041 2.03190 A27 2.15155 0.00001 -0.00041 0.00007 -0.00034 2.15122 A28 1.94672 -0.00000 0.00005 0.00009 0.00013 1.94686 A29 2.08015 0.00001 0.00049 -0.00006 0.00043 2.08058 A30 2.10291 -0.00000 0.00023 -0.00007 0.00016 2.10307 A31 2.10044 -0.00001 0.00008 -0.00006 0.00002 2.10045 A32 2.08271 0.00001 0.00006 0.00003 0.00010 2.08280 A33 2.09995 -0.00000 -0.00013 0.00003 -0.00011 2.09984 A34 2.10785 -0.00004 -0.00032 0.00003 -0.00028 2.10757 A35 2.07247 -0.00000 0.00026 -0.00014 0.00012 2.07259 A36 2.08656 0.00004 -0.00001 0.00015 0.00014 2.08670 A37 2.03436 0.00000 0.00011 0.00009 0.00020 2.03457 A38 2.06151 0.00002 0.00017 -0.00006 0.00011 2.06162 A39 2.17241 -0.00002 -0.00024 -0.00007 -0.00031 2.17210 A40 2.12867 -0.00002 -0.00036 0.00004 -0.00031 2.12835 A41 2.05357 0.00003 -0.00010 -0.00000 -0.00011 2.05347 A42 2.11380 -0.00002 -0.00012 -0.00001 -0.00013 2.11366 A43 2.10821 -0.00001 0.00032 -0.00002 0.00030 2.10851 A44 2.18921 -0.00001 0.00024 -0.00015 0.00009 2.18930 A45 2.02656 -0.00000 -0.00022 -0.00003 -0.00025 2.02630 A46 2.14606 -0.00001 0.00013 -0.00001 0.00012 2.14618 A47 1.93020 -0.00000 -0.00044 0.00013 -0.00031 1.92989 A48 1.94095 0.00000 -0.00002 0.00005 0.00003 1.94098 A49 1.98890 0.00001 0.00006 -0.00005 0.00001 1.98891 A50 2.19480 0.00002 0.00011 -0.00008 0.00003 2.19483 A51 2.09920 -0.00003 -0.00016 0.00012 -0.00004 2.09916 A52 1.93381 0.00001 0.00018 -0.00015 0.00003 1.93385 A53 2.10048 -0.00003 -0.00033 0.00010 -0.00023 2.10025 A54 2.24888 0.00002 0.00015 0.00004 0.00019 2.24907 A55 1.99348 -0.00001 -0.00009 0.00006 -0.00003 1.99344 A56 2.07774 -0.00001 -0.00001 0.00002 0.00000 2.07774 A57 2.21197 0.00002 0.00011 -0.00008 0.00003 2.21201 A58 2.12016 0.00001 0.00010 -0.00008 0.00001 2.12018 A59 2.08866 -0.00000 -0.00002 0.00003 0.00002 2.08868 A60 2.07436 -0.00001 -0.00008 0.00005 -0.00003 2.07433 A61 2.10872 0.00001 0.00005 -0.00003 0.00001 2.10873 A62 2.10159 -0.00001 0.00002 -0.00001 0.00001 2.10160 A63 2.07287 -0.00000 -0.00007 0.00004 -0.00003 2.07285 A64 2.09025 0.00001 -0.00003 0.00005 0.00001 2.09026 A65 2.09875 -0.00000 -0.00003 -0.00001 -0.00004 2.09871 A66 2.09418 -0.00001 0.00006 -0.00004 0.00003 2.09421 A67 2.09408 -0.00002 0.00004 -0.00005 -0.00002 2.09406 A68 2.09382 0.00002 0.00001 0.00004 0.00005 2.09387 A69 2.09528 -0.00000 -0.00005 0.00002 -0.00003 2.09525 A70 2.09014 0.00001 -0.00009 0.00006 -0.00003 2.09011 A71 2.09372 -0.00001 0.00008 -0.00004 0.00004 2.09376 A72 2.09932 -0.00000 0.00001 -0.00002 -0.00001 2.09931 A73 2.10881 0.00001 0.00012 -0.00007 0.00005 2.10887 A74 2.07645 -0.00000 0.00001 0.00004 0.00005 2.07650 A75 2.09792 -0.00001 -0.00014 0.00003 -0.00010 2.09782 A76 3.14185 -0.00003 0.00037 -0.00038 -0.00001 3.14184 A77 3.14193 -0.00001 -0.00013 -0.00003 -0.00015 3.14178 D1 0.00922 -0.00000 -0.00002 0.00011 0.00009 0.00931 D2 3.12487 -0.00000 0.00044 -0.00027 0.00017 3.12504 D3 -0.00797 0.00000 0.00001 -0.00009 -0.00007 -0.00804 D4 3.13859 0.00000 0.00015 0.00011 0.00026 3.13885 D5 -0.81599 0.00001 0.00146 0.00019 0.00164 -0.81435 D6 1.73062 0.00003 0.00127 0.00035 0.00161 1.73224 D7 2.95226 0.00000 0.00091 0.00028 0.00119 2.95345 D8 -0.00794 -0.00001 0.00013 -0.00044 -0.00031 -0.00825 D9 3.13393 0.00000 0.00003 -0.00002 0.00001 3.13394 D10 0.00733 0.00001 0.00000 0.00031 0.00032 0.00764 D11 -3.13178 0.00000 -0.00029 0.00035 0.00006 -3.13172 D12 -0.00028 -0.00001 0.00019 -0.00015 0.00004 -0.00024 D13 3.12903 -0.00003 -0.00071 -0.00064 -0.00135 3.12768 D14 0.00520 0.00001 -0.00020 0.00037 0.00017 0.00537 D15 -3.13667 -0.00000 -0.00010 -0.00004 -0.00014 -3.13681 D16 -0.00469 0.00000 -0.00013 -0.00011 -0.00024 -0.00493 D17 3.13452 0.00000 0.00016 -0.00015 0.00001 3.13453 D18 -3.13227 0.00002 0.00091 0.00045 0.00136 -3.13092 D19 0.00694 0.00002 0.00119 0.00041 0.00160 0.00854 D20 -0.86930 0.00000 -0.00151 0.00037 -0.00114 -0.87044 D21 -3.02576 0.00000 -0.00171 0.00043 -0.00128 -3.02704 D22 1.18711 0.00001 -0.00157 0.00041 -0.00116 1.18594 D23 2.25702 -0.00002 -0.00264 -0.00024 -0.00288 2.25414 D24 0.10055 -0.00002 -0.00283 -0.00018 -0.00301 0.09754 D25 -1.96976 -0.00001 -0.00269 -0.00020 -0.00290 -1.97266 D26 -0.00775 0.00000 0.00002 -0.00010 -0.00008 -0.00783 D27 -3.12497 -0.00000 -0.00042 0.00026 -0.00016 -3.12512 D28 0.00140 0.00000 -0.00001 0.00003 0.00002 0.00141 D29 -3.14013 -0.00000 0.00003 -0.00007 -0.00004 -3.14017 D30 1.15068 -0.00000 -0.00038 0.00027 -0.00011 1.15058 D31 -1.34923 -0.00001 0.00004 0.00006 0.00010 -1.34913 D32 -2.65816 0.00001 0.00024 0.00007 0.00031 -2.65786 D33 -3.01801 -0.00001 -0.00012 0.00011 -0.00002 -3.01802 D34 0.76526 -0.00002 0.00030 -0.00011 0.00019 0.76545 D35 -0.54367 0.00000 0.00049 -0.00010 0.00040 -0.54327 D36 -0.92297 0.00000 -0.00011 0.00017 0.00006 -0.92291 D37 2.86030 -0.00000 0.00031 -0.00005 0.00026 2.86057 D38 1.55137 0.00001 0.00051 -0.00004 0.00047 1.55184 D39 -0.03707 -0.00001 -0.00042 -0.00025 -0.00067 -0.03775 D40 -2.56374 -0.00000 0.00081 -0.00042 0.00039 -2.56335 D41 2.45130 -0.00000 -0.00076 -0.00002 -0.00079 2.45052 D42 -0.07536 0.00000 0.00047 -0.00019 0.00028 -0.07509 D43 0.09913 0.00002 0.00090 -0.00011 0.00078 0.09991 D44 2.67316 0.00001 0.00086 -0.00034 0.00052 2.67369 D45 -2.36260 0.00002 0.00039 -0.00001 0.00038 -2.36222 D46 0.21144 0.00001 0.00036 -0.00024 0.00012 0.21155 D47 -2.85498 0.00000 0.00199 -0.00000 0.00199 -2.85299 D48 0.30144 -0.00000 0.00145 0.00017 0.00161 0.30305 D49 -0.25851 -0.00000 0.00076 0.00015 0.00091 -0.25760 D50 2.89791 -0.00000 0.00021 0.00032 0.00053 2.89844 D51 2.31921 0.00000 0.00209 0.00007 0.00216 2.32137 D52 -0.80756 0.00000 0.00155 0.00024 0.00178 -0.80577 D53 0.03369 -0.00001 -0.00283 0.00016 -0.00267 0.03102 D54 3.04453 -0.00001 -0.00215 -0.00005 -0.00220 3.04233 D55 -2.51915 0.00000 -0.00154 0.00005 -0.00149 -2.52064 D56 0.49169 -0.00000 -0.00086 -0.00016 -0.00102 0.49067 D57 1.19465 -0.00001 -0.00299 0.00014 -0.00286 1.19179 D58 -2.07770 -0.00001 -0.00231 -0.00008 -0.00239 -2.08008 D59 -0.21343 -0.00002 -0.00117 0.00008 -0.00109 -0.21452 D60 -2.56553 -0.00000 -0.00071 -0.00016 -0.00088 -2.56640 D61 2.31323 -0.00001 0.00024 0.00004 0.00028 2.31350 D62 -0.03887 -0.00000 0.00069 -0.00020 0.00049 -0.03838 D63 3.13324 0.00000 -0.00016 -0.00001 -0.00018 3.13306 D64 -0.20379 0.00000 -0.00053 0.00023 -0.00030 -0.20409 D65 -0.02333 0.00000 0.00039 -0.00018 0.00021 -0.02312 D66 2.92283 0.00000 0.00003 0.00006 0.00008 2.92291 D67 -2.84800 -0.00001 0.00001 -0.00042 -0.00041 -2.84841 D68 0.46984 -0.00000 -0.00023 -0.00019 -0.00042 0.46942 D69 0.48507 -0.00000 0.00043 -0.00067 -0.00025 0.48482 D70 -2.48028 0.00001 0.00019 -0.00044 -0.00025 -2.48053 D71 -0.25814 0.00002 -0.00055 0.00071 0.00015 -0.25799 D72 2.69476 0.00002 -0.00025 0.00046 0.00021 2.69497 D73 2.76637 -0.00001 0.00154 -0.00051 0.00103 2.76740 D74 -0.23993 -0.00001 0.00083 -0.00029 0.00054 -0.23940 D75 -0.08904 -0.00002 0.00006 -0.00010 -0.00004 -0.08908 D76 3.02510 -0.00001 0.00054 -0.00050 0.00004 3.02514 D77 1.24885 0.00001 0.00077 -0.00014 0.00063 1.24948 D78 -1.92020 0.00001 0.00126 -0.00054 0.00072 -1.91948 D79 -2.68639 -0.00000 0.00015 0.00013 0.00028 -2.68610 D80 0.42775 -0.00000 0.00064 -0.00027 0.00037 0.42812 D81 0.00557 -0.00000 -0.00001 0.00005 0.00005 0.00562 D82 -3.13610 -0.00000 -0.00004 0.00015 0.00011 -3.13599 D83 -3.14153 -0.00000 -0.00016 -0.00016 -0.00032 3.14133 D84 -0.00001 -0.00000 -0.00020 -0.00006 -0.00026 -0.00027 D85 -3.12951 -0.00001 -0.00187 -0.00028 -0.00215 -3.13166 D86 0.01212 -0.00001 -0.00179 -0.00034 -0.00213 0.00999 D87 0.01216 -0.00001 -0.00183 -0.00039 -0.00222 0.00994 D88 -3.12940 -0.00001 -0.00175 -0.00044 -0.00219 -3.13159 D89 -3.14073 -0.00000 -0.00002 -0.00006 -0.00009 -3.14081 D90 0.00181 -0.00000 -0.00013 -0.00009 -0.00021 0.00160 D91 0.00083 -0.00000 -0.00010 -0.00001 -0.00011 0.00072 D92 -3.13981 -0.00000 -0.00021 -0.00003 -0.00024 -3.14005 D93 3.14115 0.00000 -0.00001 0.00007 0.00005 3.14120 D94 -0.00049 0.00000 0.00003 0.00004 0.00007 -0.00042 D95 -0.00041 0.00000 0.00006 0.00001 0.00007 -0.00034 D96 3.14113 0.00000 0.00011 -0.00002 0.00009 3.14123 D97 -0.00061 0.00000 0.00007 0.00000 0.00007 -0.00054 D98 3.14150 0.00000 0.00001 -0.00000 0.00001 3.14151 D99 3.14005 0.00000 0.00017 0.00002 0.00019 3.14024 D100 -0.00103 0.00000 0.00012 0.00002 0.00013 -0.00089 D101 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00002 D102 -3.14125 0.00000 -0.00007 0.00004 -0.00003 -3.14128 D103 3.14104 0.00000 0.00006 0.00001 0.00007 3.14111 D104 -0.00017 0.00000 -0.00001 0.00005 0.00003 -0.00014 D105 0.00045 -0.00000 -0.00005 -0.00000 -0.00005 0.00040 D106 -3.14141 -0.00000 -0.00002 0.00000 -0.00002 -3.14143 D107 -3.14152 -0.00000 0.00003 -0.00004 -0.00001 -3.14153 D108 -0.00019 -0.00000 0.00005 -0.00003 0.00002 -0.00018 D109 -0.00022 0.00000 0.00001 -0.00000 0.00001 -0.00022 D110 3.14142 -0.00000 -0.00004 0.00002 -0.00001 3.14141 D111 -3.14155 -0.00000 -0.00001 -0.00001 -0.00002 -3.14157 D112 0.00010 -0.00000 -0.00006 0.00002 -0.00004 0.00005 Item Value Threshold Converged? Maximum Force 0.000347 0.000002 NO RMS Force 0.000032 0.000001 NO Maximum Displacement 0.010034 0.000006 NO RMS Displacement 0.001884 0.000004 NO Predicted change in Energy=-4.539359D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733493 5.275275 7.319181 2 9 0 -1.123494 7.885079 3.775788 3 9 0 3.838194 9.716728 3.961441 4 8 0 3.137429 5.676598 4.876619 5 1 0 3.372744 5.429738 3.956323 6 7 0 5.318330 7.405773 0.968575 7 7 0 4.490645 6.002343 2.516900 8 7 0 4.995733 7.111555 3.108872 9 7 0 2.018112 7.546501 8.472011 10 7 0 -0.453709 9.375954 15.434862 11 6 0 4.704462 6.228930 1.235223 12 6 0 5.479458 7.934214 2.168851 13 6 0 4.934424 7.256876 4.553933 14 6 0 3.530721 6.985883 5.059030 15 6 0 2.382826 8.044793 4.921610 16 6 0 1.045427 7.523047 4.568368 17 6 0 0.092553 8.352340 4.108736 18 6 0 0.287715 9.782541 4.198053 19 6 0 1.563939 10.219370 4.185353 20 6 0 2.593453 9.396099 4.385884 21 6 0 3.041664 7.613553 6.291905 22 6 0 2.291705 6.926802 7.363513 23 6 0 1.090001 5.481506 8.895377 24 6 0 1.333764 6.742847 9.357363 25 6 0 0.942520 7.292975 10.668344 26 6 0 0.256663 6.518315 11.610648 27 6 0 -0.104627 7.048532 12.836184 28 6 0 0.218291 8.374597 13.141302 29 6 0 0.903587 9.158642 12.209322 30 6 0 1.259684 8.617643 10.985908 31 6 0 -0.153651 8.928501 14.410248 32 1 0 4.407522 5.521269 0.474496 33 1 0 5.928937 8.888632 2.399564 34 1 0 0.836970 6.469696 4.696158 35 1 0 -0.573620 10.404052 4.436764 36 1 0 3.650210 8.417473 6.691978 37 1 0 0.578916 4.667259 9.386482 38 1 0 -0.000564 5.488675 11.391665 39 1 0 -0.635658 6.440272 13.558979 40 1 0 1.153839 10.186256 12.446134 41 1 0 1.790494 9.218584 10.258618 42 1 0 5.281019 8.252589 4.810732 43 1 0 5.594879 6.517691 5.013704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246817 0.000000 3 F 5.952368 5.292235 0.000000 4 O 2.845735 4.923889 4.201342 0.000000 5 H 3.744305 5.126153 4.312187 0.981457 0.000000 6 N 7.597386 7.043242 4.060610 4.797831 4.076353 7 N 5.585017 6.053763 4.038446 2.739631 1.910371 8 N 5.633901 6.203873 2.975516 2.938933 2.486117 9 N 2.562907 5.660286 5.326146 4.204314 5.167897 10 N 9.352203 11.773077 12.254630 11.749809 12.726792 11 C 6.837445 6.569807 4.510811 4.002553 3.133140 12 C 6.901312 6.795854 3.014048 4.232486 3.729035 13 C 4.671113 6.139912 2.757469 2.414663 2.476776 14 C 3.356262 4.910904 2.959181 1.379196 1.913769 15 C 3.720243 3.692248 2.415655 2.485920 2.958079 16 C 3.618409 2.337406 3.602797 2.807288 3.189506 17 C 4.740039 1.344602 3.989121 4.125592 4.395962 18 C 5.669846 2.402119 3.558964 5.043817 5.340668 19 C 5.856083 3.583148 2.339877 4.857005 5.124920 20 C 5.130785 4.058459 1.353638 3.790965 4.064952 21 C 2.869521 4.873717 3.238652 2.400834 3.214593 22 C 1.743877 5.045161 4.663626 2.909106 3.875409 23 C 1.714936 6.073460 7.059277 4.514469 5.441309 24 C 2.543175 6.204579 6.650723 4.946429 5.920552 25 C 3.989191 7.219857 7.696886 6.401124 7.377593 26 C 4.705620 8.072045 9.031477 7.372547 8.335686 27 C 6.079510 9.155800 10.071056 8.703321 9.672876 28 C 6.767476 9.473799 9.958658 9.170908 10.148232 29 C 6.299426 8.766728 8.772167 8.419217 9.386877 30 C 4.984055 7.629025 7.563058 7.035559 8.002677 31 C 8.196987 10.729449 11.213104 10.596988 11.574168 32 H 7.352595 6.861360 5.484961 4.584316 3.633492 33 H 7.406803 7.255197 2.737957 4.923970 4.574010 34 H 3.018385 2.587240 4.482229 2.440017 2.838841 35 H 6.319451 2.661668 4.490262 6.026125 6.367763 36 H 3.733711 5.619239 3.029724 3.327292 4.060463 37 H 2.444681 6.688233 8.096364 5.282388 6.154143 38 H 4.431435 8.062587 9.371271 7.233819 8.164986 39 H 6.775336 9.901327 11.084370 9.497513 10.454639 40 H 7.123158 9.255083 8.911579 9.031567 9.981227 41 H 4.918660 7.231642 6.640456 6.582234 7.521821 42 H 5.267035 6.497997 2.224127 3.351873 3.512837 43 H 4.665739 6.966973 3.798294 2.601017 2.690647 6 7 8 9 10 6 N 0.000000 7 N 2.247663 0.000000 8 N 2.184377 1.354952 0.000000 9 N 8.198341 6.630323 6.149688 0.000000 10 N 15.699411 14.237332 13.665795 7.611708 0.000000 11 C 1.353844 1.318998 2.091513 7.830937 15.431793 12 C 1.321315 2.197957 1.339551 7.201463 14.603703 13 C 3.608925 2.433166 1.453643 4.892862 12.325465 14 C 4.483712 2.889850 2.442370 3.775012 11.368641 15 C 4.965079 3.794356 3.314247 3.603701 10.970250 16 C 5.588377 4.288425 4.231356 4.023070 11.124808 17 C 6.169712 5.234467 5.155623 4.836872 11.385400 18 C 6.433167 5.897524 5.521405 5.124536 11.268580 19 C 5.688535 5.397468 4.753371 5.072075 11.460093 20 C 4.802536 4.313933 3.552584 4.521998 11.461480 21 C 5.793464 4.352724 3.768566 2.409360 9.945720 22 C 7.091198 5.401816 5.044588 1.299095 8.870306 23 C 9.187804 7.247110 7.169061 2.303222 7.766250 24 C 9.310639 7.570085 7.251869 1.377694 6.860343 25 C 10.641708 8.983372 8.579457 2.458669 5.385903 26 C 11.817858 10.044356 9.751457 3.743115 4.826525 27 C 13.052824 11.344543 10.983544 4.878524 3.505978 28 C 13.233453 11.694379 11.183420 5.072216 2.591277 29 C 12.203151 10.806121 10.185991 4.220031 3.506221 30 C 10.876037 9.434140 8.847263 2.835884 4.827416 31 C 14.592458 13.098992 12.551436 6.472181 1.157620 32 H 2.150591 2.099943 3.132881 8.589010 16.195763 33 H 2.149288 3.226936 2.128847 7.346460 14.522212 34 H 5.903702 4.279828 4.497418 4.100204 11.199641 35 H 7.465459 6.979090 6.604659 5.582643 11.046698 36 H 6.046775 4.895963 4.044070 2.567266 9.705610 37 H 10.041048 8.017183 8.055510 3.346278 7.734405 38 H 11.857769 9.959732 9.808230 4.102935 5.627052 39 H 13.960674 12.181883 11.889825 5.843242 3.488592 40 H 12.522317 11.279587 10.554544 4.848600 3.489025 41 H 10.101326 8.807338 8.113692 2.457567 5.643999 42 H 3.934547 3.309074 2.068738 4.954804 12.125229 43 H 4.150691 2.778299 2.083275 5.080512 12.383684 11 12 13 14 15 11 C 0.000000 12 C 2.092910 0.000000 13 C 3.481866 2.538595 0.000000 14 C 4.070890 3.612484 1.516226 0.000000 15 C 4.719831 4.144761 2.695673 1.567749 0.000000 16 C 5.115969 5.058397 3.898123 2.589592 1.478389 17 C 5.834008 5.740796 4.984171 3.819852 2.449633 18 C 6.396418 5.872664 5.300712 4.368028 2.816521 19 C 5.872798 4.961805 4.502488 3.884197 2.437506 20 C 4.941051 3.921909 3.175636 2.672216 1.468807 21 C 5.500192 4.800546 2.594284 1.467354 1.580425 22 C 6.623017 6.177472 3.871260 2.617115 2.687210 23 C 8.502995 8.398170 6.064624 4.789344 4.902311 24 C 8.808796 8.383367 6.025108 4.833359 4.740411 25 C 10.211179 9.655899 7.302235 6.185264 5.971990 26 C 11.292303 10.882550 8.498479 7.339058 7.182891 27 C 12.584966 12.073046 9.696965 8.585092 8.355862 28 C 12.902881 12.176555 9.860736 8.844424 8.506310 29 C 11.977509 11.101751 8.858293 7.921451 7.519279 30 C 10.613591 9.798677 7.531647 6.553482 6.193974 31 C 14.299308 13.511933 11.217387 10.236876 9.861485 32 H 1.080585 3.137227 4.464501 4.892017 5.499491 33 H 3.151038 1.079895 2.879754 4.055200 4.432571 34 H 5.195530 5.484961 4.174807 2.766663 2.218430 35 H 7.452493 6.919775 6.344840 5.377426 3.813365 36 H 5.973051 4.902893 2.750896 2.174912 2.208926 37 H 9.268331 9.315713 7.002150 5.728526 5.881914 38 H 11.217779 11.003254 8.615987 7.403639 7.353631 39 H 13.432666 13.013898 10.619958 9.481853 9.289234 40 H 12.407734 11.375642 9.228268 8.394120 7.919263 41 H 9.942378 8.983451 6.802648 5.920224 5.496571 42 H 4.148721 2.668385 1.085135 2.174796 2.907748 43 H 3.892704 3.180102 1.092696 2.117074 3.557781 16 17 18 19 20 16 C 0.000000 17 C 1.344231 0.000000 18 C 2.411757 1.446216 0.000000 19 C 2.772312 2.378372 1.348974 0.000000 20 C 2.436803 2.724105 2.345431 1.333374 0.000000 21 C 2.638889 3.742899 4.083254 3.662174 2.647882 22 C 3.117940 4.178756 4.710770 4.633719 3.880045 23 C 4.784650 5.669966 6.419300 6.697485 6.157915 24 C 4.860692 5.628424 6.078851 6.236096 5.774267 25 C 6.105181 6.698743 6.963575 7.139967 6.827739 26 C 7.157188 7.724588 8.099549 8.398916 8.120310 27 C 8.360895 8.826502 9.068960 9.363504 9.175961 28 C 8.654737 9.033468 9.053663 9.242455 9.129195 29 C 7.815335 8.180917 8.059092 8.120671 8.007385 30 C 6.513744 6.980550 6.955335 6.993258 6.778292 31 C 10.013774 10.320549 10.257344 10.448203 10.404474 32 H 5.663090 6.312022 6.999724 6.627864 5.796906 33 H 5.515180 6.105101 5.988074 4.900318 3.915156 34 H 1.081358 2.107978 3.394809 3.853500 3.427147 35 H 3.307389 2.181952 1.088649 2.160202 3.323989 36 H 3.477731 4.397079 4.403344 3.725926 2.718917 37 H 5.620265 6.455306 7.291824 7.671242 7.171211 38 H 7.196537 7.826257 8.382627 8.761169 8.430768 39 H 9.210295 9.669198 9.982500 10.343340 10.164140 40 H 8.316467 8.602429 8.303252 8.271021 8.225841 41 H 5.984054 6.438511 6.269516 6.159338 5.930030 42 H 4.304790 5.236691 5.258252 4.251589 2.951461 43 H 4.680446 5.870306 6.284148 5.535077 4.205704 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890074 2.424784 0.000000 24 C 3.615534 2.219669 1.365223 0.000000 25 C 4.864401 3.588355 2.539013 1.474579 0.000000 26 C 6.102852 4.727200 3.023594 2.507559 1.399441 27 C 7.283267 5.975563 4.405981 3.776851 2.419875 28 C 7.447473 6.306981 5.211309 4.269084 2.794626 29 C 6.478773 5.512699 4.953616 3.762285 2.420091 30 C 5.120284 4.128651 3.772860 2.484453 1.398637 31 C 8.823072 7.722890 6.621348 5.702730 4.228283 32 H 6.331309 7.342395 9.050898 9.478691 10.911450 33 H 5.011236 6.459026 8.787456 8.609935 9.786889 34 H 2.952202 3.072456 4.321340 4.695557 6.029589 35 H 4.929373 5.372822 6.846775 6.422993 7.128119 36 H 1.084746 2.125699 4.475437 3.908270 4.940402 37 H 4.931753 3.483043 1.079533 2.208780 2.944446 38 H 6.306965 4.852702 2.724122 2.737108 2.160578 39 H 8.228587 6.869496 5.064220 4.650134 3.401987 40 H 6.932331 6.144251 5.894627 4.629248 3.402391 41 H 4.458291 3.726273 4.039166 2.673973 2.143573 42 H 2.759883 4.148542 6.475172 6.207415 7.352214 43 H 3.058368 4.074301 6.036139 6.088938 7.363455 26 27 28 29 30 26 C 0.000000 27 C 1.383329 0.000000 28 C 2.406275 1.398508 0.000000 29 C 2.783568 2.421161 1.397478 0.000000 30 C 2.409052 2.783339 2.406095 1.384278 0.000000 31 C 3.716869 2.452421 1.433657 2.452507 3.717560 32 H 11.926341 13.247768 13.643281 12.775531 11.401150 33 H 11.074166 12.194790 12.176232 11.025352 9.777559 34 H 6.938969 8.214723 8.679393 7.980132 6.659829 35 H 8.200789 9.057027 8.973004 8.009110 7.031611 36 H 6.270270 7.329671 7.305730 6.207605 4.918589 37 H 2.911558 4.247132 5.288959 5.314731 4.315918 38 H 1.083640 2.128524 3.381963 3.867132 3.397544 39 H 2.144370 1.083701 2.155296 3.402997 3.867035 40 H 3.867397 3.403115 2.154209 1.083834 2.145695 41 H 3.387045 3.865806 3.390281 2.143699 1.082516 42 H 8.630800 9.739754 9.749076 8.644187 7.378157 43 H 8.486237 9.693160 9.920365 8.986644 7.672740 31 32 33 34 35 31 C 0.000000 32 H 15.053860 0.000000 33 H 13.463134 4.166501 0.000000 34 H 10.069290 5.609883 6.087177 0.000000 35 H 10.090788 8.022027 6.980682 4.187626 0.000000 36 H 8.619872 6.900623 4.882561 3.961244 5.183939 37 H 6.628202 9.737097 9.760109 5.031353 7.664128 38 H 4.579048 11.773566 11.294979 6.818627 8.535806 39 H 2.673626 14.052827 13.176529 8.984381 9.946367 40 H 2.673803 13.254006 11.199060 8.600893 8.196436 41 H 4.593460 10.781837 8.888211 6.277464 6.394400 42 H 11.051841 5.198660 2.576447 4.789720 6.248635 43 H 11.276198 4.796570 3.544952 4.768735 7.313483 36 37 38 39 40 36 H 0.000000 37 H 5.545927 0.000000 38 H 6.632727 2.243052 0.000000 39 H 8.332689 4.693453 2.450741 0.000000 40 H 6.516961 6.336508 4.950941 4.298037 0.000000 41 H 4.101371 4.789896 4.289977 4.949507 2.475267 42 H 2.495157 7.476754 8.879359 10.715567 8.892246 43 H 3.194920 6.906893 8.546709 10.575789 9.403309 41 42 43 41 H 0.000000 42 H 6.541893 0.000000 43 H 7.019778 1.774705 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203618 0.0637816 0.0616345 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.5108523551 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.001881 -0.000951 0.000606 Rot= 1.000000 0.000017 0.000002 -0.000058 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35831808. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2269. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2864 929. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2269. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2305 1531. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945760 A.U. after 8 cycles NFock= 8 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 -0.000003005 0.000021995 -0.000028806 2 9 -0.000021255 0.000001564 0.000001341 3 9 -0.000027475 0.000009586 0.000003959 4 8 -0.000020249 0.000065467 0.000077219 5 1 0.000020999 -0.000020224 -0.000056759 6 7 -0.000040109 -0.000031863 0.000017273 7 7 0.000001127 -0.000002459 0.000008895 8 7 0.000046418 -0.000030891 0.000027098 9 7 -0.000014280 -0.000008886 0.000009961 10 7 0.000055137 -0.000100088 -0.000200949 11 6 0.000038321 0.000052122 -0.000046825 12 6 -0.000007348 -0.000006726 -0.000008356 13 6 -0.000041183 0.000015075 0.000005982 14 6 0.000026997 -0.000089614 -0.000018903 15 6 -0.000013437 0.000056147 0.000017416 16 6 -0.000016001 -0.000053795 -0.000011664 17 6 0.000053821 0.000050147 0.000021076 18 6 -0.000010823 -0.000038101 -0.000027129 19 6 -0.000023956 0.000034285 0.000036957 20 6 0.000044723 -0.000023966 -0.000014409 21 6 -0.000021942 0.000009029 -0.000001520 22 6 0.000003074 -0.000035637 0.000018044 23 6 0.000009283 -0.000003866 0.000015333 24 6 0.000006739 0.000024559 -0.000018040 25 6 -0.000002162 0.000002029 0.000001192 26 6 -0.000007532 0.000016098 0.000017569 27 6 0.000016928 -0.000001683 -0.000039127 28 6 -0.000004739 -0.000002509 0.000007331 29 6 -0.000008899 -0.000036427 -0.000006968 30 6 0.000006888 0.000006334 0.000003419 31 6 -0.000055743 0.000118043 0.000212518 32 1 0.000001412 0.000001081 -0.000004696 33 1 0.000010047 -0.000004030 -0.000017580 34 1 -0.000000888 0.000005565 -0.000000130 35 1 -0.000001644 0.000009524 -0.000010999 36 1 -0.000000785 0.000003893 0.000005706 37 1 0.000001704 -0.000005031 -0.000000851 38 1 -0.000004514 -0.000006680 -0.000006889 39 1 -0.000006167 -0.000000259 0.000008862 40 1 0.000000228 0.000007945 0.000005727 41 1 0.000000067 -0.000001953 -0.000003712 42 1 0.000004912 0.000000263 -0.000001029 43 1 0.000005308 -0.000006063 0.000002464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212518 RMS 0.000038139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000230726 RMS 0.000019956 Search for a local minimum. Step number 13 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -5.56D-07 DEPred=-4.54D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 1.09D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00164 0.00464 0.01022 0.01072 0.01153 Eigenvalues --- 0.01445 0.01523 0.01578 0.01699 0.01778 Eigenvalues --- 0.01804 0.01850 0.01947 0.02051 0.02114 Eigenvalues --- 0.02118 0.02137 0.02171 0.02178 0.02207 Eigenvalues --- 0.02209 0.02229 0.02235 0.02240 0.02320 Eigenvalues --- 0.02370 0.02404 0.02498 0.02509 0.02542 Eigenvalues --- 0.02568 0.02632 0.02909 0.03150 0.03456 Eigenvalues --- 0.04662 0.04821 0.05474 0.05791 0.06535 Eigenvalues --- 0.08676 0.08886 0.09230 0.11009 0.12595 Eigenvalues --- 0.12989 0.15619 0.15848 0.15989 0.15999 Eigenvalues --- 0.16000 0.16000 0.16008 0.16065 0.16105 Eigenvalues --- 0.16727 0.17767 0.17961 0.20371 0.21028 Eigenvalues --- 0.22034 0.22771 0.23024 0.23154 0.23357 Eigenvalues --- 0.23960 0.24175 0.24200 0.24693 0.24808 Eigenvalues --- 0.24987 0.25003 0.25601 0.25933 0.26861 Eigenvalues --- 0.29161 0.30145 0.30679 0.31224 0.32212 Eigenvalues --- 0.33250 0.33478 0.34420 0.34816 0.35004 Eigenvalues --- 0.35235 0.35264 0.35331 0.35399 0.35459 Eigenvalues --- 0.35475 0.35499 0.35644 0.35798 0.35847 Eigenvalues --- 0.35949 0.36060 0.36195 0.40365 0.42150 Eigenvalues --- 0.42587 0.42786 0.44005 0.46042 0.46366 Eigenvalues --- 0.46871 0.47591 0.48190 0.48870 0.49732 Eigenvalues --- 0.50280 0.50583 0.51970 0.52342 0.54560 Eigenvalues --- 0.54816 0.56229 0.57585 0.59154 0.62935 Eigenvalues --- 0.63727 0.65183 1.44782 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.37755159D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.41704 -0.06152 -0.32899 -0.15026 0.05062 RFO-DIIS coefs: 0.12446 -0.01166 -0.02604 -0.01288 -0.00077 Iteration 1 RMS(Cart)= 0.00112332 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29545 -0.00002 -0.00009 0.00000 -0.00009 3.29536 R2 3.24076 0.00002 -0.00003 0.00006 0.00003 3.24079 R3 2.54093 0.00002 0.00028 -0.00014 0.00014 2.54107 R4 2.55801 -0.00003 -0.00021 0.00011 -0.00010 2.55791 R5 1.85469 0.00006 -0.00008 0.00015 0.00007 1.85475 R6 2.60630 -0.00005 -0.00008 -0.00004 -0.00012 2.60619 R7 2.55839 -0.00006 0.00005 -0.00013 -0.00007 2.55832 R8 2.49692 -0.00001 0.00021 -0.00015 0.00007 2.49699 R9 2.56049 0.00001 -0.00007 0.00007 -0.00001 2.56048 R10 2.49255 0.00004 -0.00000 0.00005 0.00005 2.49260 R11 2.53138 0.00002 -0.00019 0.00015 -0.00004 2.53135 R12 2.74699 0.00003 -0.00000 0.00004 0.00004 2.74703 R13 2.45493 -0.00000 0.00003 -0.00002 0.00001 2.45494 R14 2.60346 -0.00003 -0.00004 -0.00003 -0.00007 2.60340 R15 2.18758 -0.00023 -0.00010 -0.00004 -0.00014 2.18744 R16 2.04201 0.00000 0.00002 -0.00001 0.00001 2.04202 R17 2.04071 -0.00000 0.00001 -0.00002 -0.00001 2.04070 R18 2.86525 0.00002 -0.00022 0.00016 -0.00006 2.86519 R19 2.05061 0.00000 -0.00001 0.00001 -0.00000 2.05061 R20 2.06490 0.00001 0.00007 -0.00004 0.00003 2.06493 R21 2.96262 0.00005 0.00049 0.00000 0.00050 2.96311 R22 2.77290 0.00002 -0.00007 0.00007 -0.00000 2.77290 R23 2.79375 0.00002 -0.00011 0.00003 -0.00009 2.79366 R24 2.77564 0.00001 0.00001 -0.00006 -0.00005 2.77559 R25 2.98657 -0.00000 -0.00019 0.00004 -0.00015 2.98642 R26 2.54023 0.00000 -0.00005 0.00006 0.00001 2.54024 R27 2.04347 -0.00000 0.00002 -0.00003 -0.00001 2.04346 R28 2.73295 -0.00003 -0.00017 -0.00002 -0.00019 2.73276 R29 2.54919 -0.00001 0.00012 -0.00001 0.00011 2.54930 R30 2.05725 0.00000 -0.00001 0.00003 0.00001 2.05726 R31 2.51971 0.00003 0.00016 -0.00002 0.00014 2.51985 R32 2.79169 -0.00000 -0.00001 0.00002 0.00001 2.79170 R33 2.04987 0.00000 0.00004 -0.00002 0.00003 2.04990 R34 2.57990 0.00001 -0.00002 0.00003 0.00002 2.57991 R35 2.04002 0.00000 0.00002 -0.00002 0.00001 2.04003 R36 2.78655 0.00000 -0.00002 0.00003 0.00001 2.78656 R37 2.64456 -0.00000 -0.00003 0.00003 -0.00000 2.64456 R38 2.64304 -0.00000 -0.00014 0.00009 -0.00004 2.64300 R39 2.61411 -0.00001 0.00007 -0.00008 -0.00000 2.61411 R40 2.04778 0.00001 0.00002 -0.00001 0.00002 2.04780 R41 2.64280 0.00000 -0.00006 0.00004 -0.00002 2.64278 R42 2.04790 0.00001 -0.00001 0.00003 0.00001 2.04791 R43 2.64085 -0.00001 -0.00002 -0.00000 -0.00002 2.64083 R44 2.70922 0.00002 0.00002 0.00002 0.00004 2.70926 R45 2.61591 -0.00000 0.00011 -0.00008 0.00003 2.61594 R46 2.04815 0.00001 -0.00003 0.00004 0.00001 2.04816 R47 2.04566 0.00000 0.00004 -0.00003 0.00001 2.04567 A1 1.55365 -0.00001 -0.00001 -0.00003 -0.00004 1.55362 A2 1.86965 0.00000 0.00010 0.00007 0.00017 1.86981 A3 1.79674 0.00001 -0.00009 0.00006 -0.00003 1.79671 A4 1.79617 0.00001 -0.00003 0.00004 0.00001 1.79618 A5 1.90792 -0.00003 0.00012 -0.00014 -0.00002 1.90789 A6 2.09489 0.00003 0.00001 0.00002 0.00003 2.09493 A7 2.28027 0.00000 -0.00014 0.00012 -0.00002 2.28025 A8 1.95487 0.00000 0.00000 -0.00001 -0.00001 1.95486 A9 1.99788 -0.00000 0.00003 -0.00001 0.00002 1.99789 A10 2.15941 -0.00000 -0.00010 0.00004 -0.00006 2.15936 A11 2.12590 0.00000 0.00007 -0.00003 0.00004 2.12594 A12 1.92603 0.00001 -0.00002 0.00006 0.00003 1.92606 A13 2.21217 -0.00003 -0.00008 -0.00006 -0.00015 2.21202 A14 2.14498 0.00001 0.00011 0.00001 0.00012 2.14510 A15 1.93087 0.00006 0.00001 0.00014 0.00014 1.93101 A16 1.88969 -0.00002 -0.00001 0.00000 -0.00001 1.88968 A17 1.90198 -0.00002 -0.00009 0.00000 -0.00009 1.90190 A18 1.96153 -0.00001 -0.00002 0.00002 0.00000 1.96153 A19 1.87391 -0.00001 0.00018 -0.00018 0.00000 1.87392 A20 1.90509 0.00001 -0.00007 0.00001 -0.00006 1.90503 A21 1.97100 0.00000 0.00010 -0.00003 0.00007 1.97107 A22 2.00513 -0.00001 -0.00013 -0.00001 -0.00014 2.00500 A23 2.00662 -0.00001 -0.00003 0.00004 0.00001 2.00663 A24 2.12696 0.00001 0.00004 0.00002 0.00005 2.12702 A25 2.10831 0.00000 0.00007 0.00001 0.00008 2.10838 A26 2.03190 -0.00002 -0.00020 -0.00006 -0.00026 2.03165 A27 2.15122 0.00002 -0.00019 0.00012 -0.00008 2.15114 A28 1.94686 0.00000 0.00006 0.00005 0.00010 1.94696 A29 2.08058 -0.00000 0.00026 -0.00007 0.00019 2.08077 A30 2.10307 0.00000 0.00009 -0.00008 0.00001 2.10308 A31 2.10045 -0.00002 -0.00004 -0.00005 -0.00009 2.10036 A32 2.08280 0.00001 0.00009 0.00001 0.00009 2.08290 A33 2.09984 0.00001 -0.00004 0.00004 0.00000 2.09984 A34 2.10757 -0.00001 -0.00022 0.00007 -0.00014 2.10743 A35 2.07259 -0.00002 0.00007 -0.00012 -0.00005 2.07253 A36 2.08670 0.00003 0.00015 0.00002 0.00017 2.08687 A37 2.03457 0.00000 0.00014 0.00004 0.00017 2.03474 A38 2.06162 0.00000 0.00010 -0.00009 0.00001 2.06163 A39 2.17210 -0.00000 -0.00022 0.00005 -0.00017 2.17193 A40 2.12835 -0.00000 -0.00025 -0.00000 -0.00025 2.12811 A41 2.05347 0.00002 -0.00004 -0.00000 -0.00004 2.05342 A42 2.11366 -0.00002 -0.00010 0.00000 -0.00010 2.11357 A43 2.10851 -0.00000 0.00018 0.00001 0.00019 2.10870 A44 2.18930 -0.00002 0.00004 0.00003 0.00007 2.18937 A45 2.02630 0.00001 -0.00014 0.00005 -0.00010 2.02621 A46 2.14618 -0.00001 0.00009 -0.00003 0.00006 2.14624 A47 1.92989 0.00001 -0.00023 0.00008 -0.00015 1.92974 A48 1.94098 -0.00000 0.00003 -0.00007 -0.00004 1.94094 A49 1.98891 0.00001 0.00001 0.00004 0.00005 1.98896 A50 2.19483 0.00000 0.00003 0.00000 0.00003 2.19486 A51 2.09916 -0.00001 -0.00003 -0.00004 -0.00008 2.09908 A52 1.93385 -0.00000 0.00003 -0.00000 0.00002 1.93387 A53 2.10025 -0.00000 -0.00019 0.00009 -0.00011 2.10014 A54 2.24907 0.00000 0.00017 -0.00008 0.00008 2.24916 A55 1.99344 -0.00000 -0.00003 0.00000 -0.00003 1.99341 A56 2.07774 -0.00000 0.00000 -0.00002 -0.00002 2.07772 A57 2.21201 0.00001 0.00003 0.00002 0.00004 2.21205 A58 2.12018 0.00000 0.00002 -0.00001 0.00002 2.12019 A59 2.08868 -0.00000 0.00001 -0.00001 0.00000 2.08868 A60 2.07433 -0.00000 -0.00003 0.00001 -0.00002 2.07432 A61 2.10873 0.00000 0.00002 -0.00001 0.00001 2.10874 A62 2.10160 -0.00000 0.00000 -0.00001 -0.00001 2.10159 A63 2.07285 0.00000 -0.00002 0.00002 0.00000 2.07285 A64 2.09026 0.00001 0.00001 0.00001 0.00003 2.09029 A65 2.09871 0.00000 -0.00002 0.00003 0.00000 2.09872 A66 2.09421 -0.00001 0.00001 -0.00004 -0.00003 2.09418 A67 2.09406 -0.00002 -0.00003 -0.00002 -0.00005 2.09401 A68 2.09387 0.00001 0.00005 -0.00001 0.00004 2.09392 A69 2.09525 0.00000 -0.00002 0.00003 0.00000 2.09526 A70 2.09011 0.00001 -0.00002 0.00005 0.00003 2.09014 A71 2.09376 -0.00001 0.00002 -0.00005 -0.00002 2.09374 A72 2.09931 -0.00000 -0.00001 -0.00000 -0.00001 2.09930 A73 2.10887 -0.00001 0.00005 -0.00005 -0.00000 2.10887 A74 2.07650 -0.00000 0.00003 -0.00002 0.00001 2.07651 A75 2.09782 0.00001 -0.00008 0.00007 -0.00001 2.09781 A76 3.14184 -0.00003 -0.00017 -0.00003 -0.00019 3.14165 A77 3.14178 0.00000 -0.00003 -0.00001 -0.00003 3.14175 D1 0.00931 -0.00001 0.00007 -0.00026 -0.00019 0.00912 D2 3.12504 -0.00001 0.00015 -0.00018 -0.00003 3.12500 D3 -0.00804 0.00001 -0.00006 0.00027 0.00020 -0.00784 D4 3.13885 0.00000 0.00015 0.00010 0.00025 3.13910 D5 -0.81435 -0.00000 0.00075 0.00001 0.00076 -0.81359 D6 1.73224 0.00002 0.00078 -0.00002 0.00077 1.73300 D7 2.95345 -0.00000 0.00053 -0.00001 0.00052 2.95397 D8 -0.00825 0.00001 0.00002 0.00022 0.00024 -0.00801 D9 3.13394 0.00000 -0.00002 0.00008 0.00006 3.13400 D10 0.00764 -0.00001 0.00015 -0.00035 -0.00019 0.00745 D11 -3.13172 -0.00000 -0.00009 -0.00002 -0.00012 -3.13183 D12 -0.00024 -0.00000 0.00026 -0.00021 0.00006 -0.00019 D13 3.12768 -0.00001 -0.00072 -0.00006 -0.00078 3.12689 D14 0.00537 -0.00000 -0.00018 -0.00001 -0.00019 0.00518 D15 -3.13681 0.00000 -0.00014 0.00013 -0.00001 -3.13682 D16 -0.00493 0.00001 -0.00027 0.00037 0.00009 -0.00484 D17 3.13453 0.00000 -0.00004 0.00006 0.00002 3.13455 D18 -3.13092 0.00001 0.00085 0.00020 0.00105 -3.12987 D19 0.00854 0.00001 0.00109 -0.00011 0.00097 0.00952 D20 -0.87044 0.00000 -0.00050 -0.00003 -0.00054 -0.87098 D21 -3.02704 -0.00001 -0.00048 -0.00015 -0.00063 -3.02767 D22 1.18594 0.00001 -0.00033 -0.00017 -0.00050 1.18544 D23 2.25414 -0.00001 -0.00173 0.00015 -0.00158 2.25256 D24 0.09754 -0.00001 -0.00170 0.00003 -0.00167 0.09587 D25 -1.97266 0.00000 -0.00156 0.00002 -0.00154 -1.97420 D26 -0.00783 0.00001 -0.00006 0.00018 0.00012 -0.00771 D27 -3.12512 0.00000 -0.00013 0.00011 -0.00003 -3.12515 D28 0.00141 0.00000 0.00001 0.00003 0.00004 0.00146 D29 -3.14017 -0.00000 -0.00000 -0.00008 -0.00008 -3.14025 D30 1.15058 -0.00000 -0.00025 -0.00010 -0.00036 1.15022 D31 -1.34913 -0.00001 -0.00023 -0.00006 -0.00029 -1.34942 D32 -2.65786 -0.00000 -0.00005 -0.00008 -0.00013 -2.65799 D33 -3.01802 0.00001 -0.00028 0.00001 -0.00027 -3.01829 D34 0.76545 -0.00000 -0.00025 0.00005 -0.00020 0.76525 D35 -0.54327 0.00001 -0.00008 0.00004 -0.00004 -0.54331 D36 -0.92291 -0.00000 -0.00026 -0.00008 -0.00034 -0.92325 D37 2.86057 -0.00001 -0.00023 -0.00004 -0.00027 2.86030 D38 1.55184 -0.00000 -0.00006 -0.00005 -0.00011 1.55173 D39 -0.03775 -0.00001 -0.00045 0.00009 -0.00036 -0.03811 D40 -2.56335 -0.00002 0.00014 -0.00011 0.00003 -2.56332 D41 2.45052 0.00000 -0.00040 0.00004 -0.00036 2.45016 D42 -0.07509 -0.00000 0.00019 -0.00016 0.00003 -0.07505 D43 0.09991 0.00001 0.00044 -0.00003 0.00041 0.10032 D44 2.67369 0.00000 0.00031 -0.00005 0.00026 2.67394 D45 -2.36222 0.00001 0.00019 -0.00003 0.00016 -2.36207 D46 0.21155 0.00000 0.00005 -0.00005 0.00000 0.21156 D47 -2.85299 -0.00001 0.00100 -0.00014 0.00086 -2.85213 D48 0.30305 -0.00001 0.00071 0.00009 0.00081 0.30386 D49 -0.25760 0.00000 0.00040 0.00006 0.00047 -0.25713 D50 2.89844 0.00000 0.00011 0.00030 0.00041 2.89886 D51 2.32137 0.00000 0.00110 -0.00012 0.00098 2.32234 D52 -0.80577 0.00000 0.00081 0.00011 0.00092 -0.80485 D53 0.03102 -0.00001 -0.00137 0.00009 -0.00128 0.02974 D54 3.04233 -0.00000 -0.00101 0.00016 -0.00085 3.04149 D55 -2.52064 -0.00000 -0.00073 -0.00007 -0.00080 -2.52144 D56 0.49067 -0.00000 -0.00037 0.00000 -0.00036 0.49031 D57 1.19179 0.00000 -0.00150 0.00012 -0.00138 1.19041 D58 -2.08008 0.00000 -0.00114 0.00019 -0.00095 -2.08103 D59 -0.21452 -0.00001 -0.00058 -0.00006 -0.00064 -0.21516 D60 -2.56640 -0.00000 -0.00045 -0.00001 -0.00046 -2.56687 D61 2.31350 -0.00001 0.00018 -0.00022 -0.00005 2.31345 D62 -0.03838 -0.00001 0.00031 -0.00018 0.00013 -0.03825 D63 3.13306 0.00000 -0.00013 0.00017 0.00005 3.13311 D64 -0.20409 -0.00000 -0.00010 0.00001 -0.00009 -0.20417 D65 -0.02312 0.00000 0.00017 -0.00006 0.00010 -0.02302 D66 2.92291 -0.00000 0.00020 -0.00023 -0.00003 2.92288 D67 -2.84841 -0.00001 -0.00025 -0.00029 -0.00054 -2.84895 D68 0.46942 -0.00000 -0.00035 -0.00028 -0.00063 0.46879 D69 0.48482 -0.00001 -0.00024 -0.00015 -0.00040 0.48443 D70 -2.48053 -0.00000 -0.00034 -0.00014 -0.00049 -2.48102 D71 -0.25799 0.00002 0.00030 0.00022 0.00053 -0.25746 D72 2.69497 0.00001 0.00045 0.00019 0.00064 2.69561 D73 2.76740 -0.00001 0.00042 -0.00007 0.00034 2.76774 D74 -0.23940 -0.00001 0.00004 -0.00015 -0.00011 -0.23951 D75 -0.08908 -0.00001 -0.00003 -0.00027 -0.00030 -0.08939 D76 3.02514 -0.00001 0.00006 -0.00019 -0.00014 3.02501 D77 1.24948 -0.00000 0.00039 -0.00031 0.00008 1.24956 D78 -1.91948 0.00000 0.00047 -0.00022 0.00025 -1.91923 D79 -2.68610 -0.00000 0.00015 -0.00029 -0.00014 -2.68624 D80 0.42812 -0.00000 0.00024 -0.00021 0.00003 0.42815 D81 0.00562 -0.00001 0.00005 -0.00023 -0.00018 0.00543 D82 -3.13599 -0.00000 0.00006 -0.00011 -0.00005 -3.13604 D83 3.14133 -0.00000 -0.00019 -0.00004 -0.00024 3.14110 D84 -0.00027 -0.00000 -0.00018 0.00008 -0.00010 -0.00037 D85 -3.13166 -0.00000 -0.00118 -0.00024 -0.00141 -3.13307 D86 0.00999 -0.00001 -0.00114 -0.00030 -0.00144 0.00855 D87 0.00994 -0.00001 -0.00119 -0.00036 -0.00155 0.00839 D88 -3.13159 -0.00001 -0.00115 -0.00042 -0.00157 -3.13317 D89 -3.14081 -0.00000 -0.00003 -0.00008 -0.00011 -3.14092 D90 0.00160 -0.00000 -0.00009 -0.00010 -0.00019 0.00141 D91 0.00072 -0.00000 -0.00006 -0.00002 -0.00008 0.00064 D92 -3.14005 -0.00000 -0.00013 -0.00004 -0.00017 -3.14022 D93 3.14120 0.00000 0.00000 0.00008 0.00008 3.14128 D94 -0.00042 0.00000 0.00003 0.00006 0.00008 -0.00034 D95 -0.00034 0.00000 0.00004 0.00002 0.00006 -0.00028 D96 3.14123 0.00000 0.00006 -0.00000 0.00006 3.14129 D97 -0.00054 0.00000 0.00004 -0.00000 0.00004 -0.00050 D98 3.14151 0.00000 0.00001 -0.00001 0.00000 3.14151 D99 3.14024 0.00000 0.00011 0.00002 0.00013 3.14037 D100 -0.00089 0.00000 0.00008 0.00001 0.00008 -0.00081 D101 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00000 D102 -3.14128 0.00000 -0.00003 0.00003 -0.00000 -3.14128 D103 3.14111 0.00000 0.00003 0.00002 0.00006 3.14117 D104 -0.00014 0.00000 0.00000 0.00004 0.00004 -0.00010 D105 0.00040 -0.00000 -0.00003 -0.00001 -0.00004 0.00036 D106 -3.14143 -0.00000 -0.00001 -0.00001 -0.00002 -3.14145 D107 -3.14153 -0.00000 0.00000 -0.00002 -0.00002 -3.14155 D108 -0.00018 -0.00000 0.00002 -0.00002 -0.00001 -0.00018 D109 -0.00022 -0.00000 0.00001 -0.00001 -0.00000 -0.00022 D110 3.14141 -0.00000 -0.00002 0.00002 -0.00000 3.14140 D111 -3.14157 -0.00000 -0.00001 -0.00001 -0.00002 -3.14159 D112 0.00005 -0.00000 -0.00003 0.00002 -0.00002 0.00004 Item Value Threshold Converged? Maximum Force 0.000231 0.000002 NO RMS Force 0.000020 0.000001 NO Maximum Displacement 0.005565 0.000006 NO RMS Displacement 0.001123 0.000004 NO Predicted change in Energy=-1.639634D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733382 5.275143 7.319324 2 9 0 -1.123077 7.884075 3.774112 3 9 0 3.838138 9.717371 3.963341 4 8 0 3.137377 5.676703 4.876530 5 1 0 3.373276 5.429609 3.956409 6 7 0 5.317107 7.406607 0.968650 7 7 0 4.491826 6.001943 2.517140 8 7 0 4.996018 7.111565 3.109099 9 7 0 2.017942 7.546414 8.472090 10 7 0 -0.452944 9.375897 15.435238 11 6 0 4.704821 6.229004 1.235382 12 6 0 5.478374 7.934914 2.169006 13 6 0 4.934362 7.257025 4.554154 14 6 0 3.530688 6.985888 5.059158 15 6 0 2.382489 8.044874 4.921856 16 6 0 1.045434 7.522752 4.568061 17 6 0 0.092755 8.351776 4.107526 18 6 0 0.287443 9.781970 4.196381 19 6 0 1.563548 10.219362 4.184831 20 6 0 2.593081 9.396219 4.386290 21 6 0 3.041386 7.613470 6.291980 22 6 0 2.291555 6.926636 7.363634 23 6 0 1.090132 5.481368 8.895635 24 6 0 1.333724 6.742790 9.357515 25 6 0 0.942569 7.292985 10.668502 26 6 0 0.255359 6.518881 11.610273 27 6 0 -0.105716 7.049121 12.835860 28 6 0 0.218728 8.374666 13.141588 29 6 0 0.905317 9.158155 12.210110 30 6 0 1.261217 8.617137 10.986629 31 6 0 -0.152980 8.928622 14.410602 32 1 0 4.408295 5.521198 0.474622 33 1 0 5.926981 8.889776 2.399555 34 1 0 0.837015 6.469425 4.696092 35 1 0 -0.574314 10.403392 4.433819 36 1 0 3.649835 8.417479 6.692058 37 1 0 0.579345 4.666977 9.386819 38 1 0 -0.003178 5.489667 11.390788 39 1 0 -0.637806 6.441284 13.558243 40 1 0 1.156747 10.185385 12.447364 41 1 0 1.793028 9.217694 10.259745 42 1 0 5.280817 8.252793 4.810923 43 1 0 5.594902 6.517982 5.014068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247324 0.000000 3 F 5.951975 5.292488 0.000000 4 O 2.845996 4.923341 4.201426 0.000000 5 H 3.744637 5.125897 4.312893 0.981492 0.000000 6 N 7.597190 7.040921 4.061423 4.797429 4.075991 7 N 5.585536 6.053885 4.040198 2.739897 1.910553 8 N 5.634113 6.203413 2.976682 2.938910 2.486001 9 N 2.562911 5.661360 5.324940 4.204402 5.168091 10 N 9.352233 11.775248 12.252935 11.749926 12.727005 11 C 6.837664 6.568775 4.512383 4.002484 3.133054 12 C 6.901096 6.793975 3.014492 4.232077 3.728646 13 C 4.671219 6.139562 2.757547 2.414643 2.476638 14 C 3.356383 4.910764 2.959111 1.379135 1.913854 15 C 3.720296 3.692176 2.415556 2.485990 2.958607 16 C 3.618627 2.337380 3.602949 2.807005 3.189704 17 C 4.740567 1.344676 3.989177 4.125180 4.395874 18 C 5.670538 2.402057 3.558921 5.043604 5.340692 19 C 5.856551 3.583323 2.339832 4.857071 5.125331 20 C 5.130793 4.058468 1.353585 3.790962 4.065402 21 C 2.869509 4.873975 3.237865 2.400788 3.214699 22 C 1.743831 5.045896 4.662844 2.909198 3.875615 23 C 1.714950 6.074643 7.058526 4.514706 5.441634 24 C 2.543214 6.205867 6.649611 4.946608 5.920824 25 C 3.989243 7.221418 7.695528 6.401288 7.377852 26 C 4.705707 8.072747 9.030073 7.372827 8.336039 27 C 6.079593 9.156825 10.069515 8.703569 9.673203 28 C 6.767567 9.475796 9.957068 9.171079 10.148499 29 C 6.299465 8.769476 8.770596 8.419263 9.387036 30 C 4.984074 7.631686 7.561588 7.035584 8.002820 31 C 8.197103 10.731593 11.211441 10.597167 11.574443 32 H 7.352935 6.860460 5.486721 4.584345 3.633524 33 H 7.406482 7.252872 2.737445 4.923529 4.573616 34 H 3.018465 2.587130 4.482501 2.439801 2.839184 35 H 6.320644 2.661449 4.490180 6.026130 6.367881 36 H 3.733701 5.619574 3.028378 3.327252 4.060496 37 H 2.444628 6.689577 8.095698 5.282592 6.154431 38 H 4.431533 8.062327 9.369961 7.234198 8.165418 39 H 6.775436 9.901836 11.082823 9.497828 10.455022 40 H 7.123185 9.258451 8.909969 9.031535 9.981319 41 H 4.918672 7.235028 6.639040 6.582165 7.521889 42 H 5.267140 6.497752 2.223670 3.351848 3.512730 43 H 4.665853 6.966702 3.798201 2.601172 2.690505 6 7 8 9 10 6 N 0.000000 7 N 2.247664 0.000000 8 N 2.184416 1.354949 0.000000 9 N 8.197905 6.630755 6.149772 0.000000 10 N 15.698846 14.237681 13.665727 7.611683 0.000000 11 C 1.353806 1.319025 2.091536 7.831017 15.431830 12 C 1.321351 2.197920 1.339532 7.200999 14.603078 13 C 3.608976 2.433206 1.453666 4.892798 12.325205 14 C 4.483364 2.890292 2.442482 3.775009 11.368576 15 C 4.964596 3.795461 3.314768 3.603542 10.970073 16 C 5.587168 4.289144 4.231402 4.023403 11.125413 17 C 6.167637 5.234775 5.155286 4.837806 11.386995 18 C 6.431028 5.897905 5.521225 5.125819 11.270536 19 C 5.687233 5.398391 4.753677 5.072643 11.460773 20 C 4.801993 4.315096 3.553163 4.521761 11.461149 21 C 5.793060 4.353184 3.768717 2.409318 9.945635 22 C 7.090851 5.402291 5.044738 1.299101 8.870285 23 C 9.187544 7.247600 7.169204 2.303180 7.766264 24 C 9.310266 7.570547 7.251972 1.377658 6.860332 25 C 10.641270 8.983802 8.579507 2.458633 5.385885 26 C 11.817508 10.044896 9.751671 3.743089 4.826447 27 C 13.052413 11.345041 10.983691 4.878495 3.505884 28 C 13.232952 11.694787 11.183414 5.072217 2.591224 29 C 12.202550 10.806404 10.185812 4.220004 3.506243 30 C 10.875456 9.434422 8.847088 2.835840 4.827441 31 C 14.591932 13.099393 12.551408 6.472197 1.157546 32 H 2.150528 2.099994 3.132915 8.589225 16.196000 33 H 2.149239 3.226930 2.128891 7.345808 14.521322 34 H 5.902827 4.280655 4.497577 4.100323 11.200037 35 H 7.463040 6.979411 6.604514 5.584778 11.049964 36 H 6.046409 4.896294 4.044158 2.567166 9.705388 37 H 10.040794 8.017614 8.055606 3.346259 7.734528 38 H 11.857532 9.960377 9.808613 4.102918 5.626958 39 H 13.960326 12.182450 11.890074 5.843224 3.488443 40 H 12.521625 11.279773 10.554220 4.848570 3.489092 41 H 10.100674 8.807524 8.113363 2.457534 5.644037 42 H 3.934515 3.309119 2.068747 4.954742 12.124911 43 H 4.151173 2.778078 2.083245 5.080377 12.383251 11 12 13 14 15 11 C 0.000000 12 C 2.092885 0.000000 13 C 3.481919 2.538585 0.000000 14 C 4.070961 3.612078 1.516194 0.000000 15 C 4.720243 4.144246 2.695916 1.568012 0.000000 16 C 5.115823 5.057302 3.898021 2.589572 1.478344 17 C 5.833226 5.739035 4.983885 3.819769 2.449532 18 C 6.395647 5.870914 5.300679 4.368191 2.816564 19 C 5.872801 4.960656 4.502690 3.884512 2.437677 20 C 4.941550 3.921311 3.175834 2.672368 1.468779 21 C 5.500267 4.800120 2.594311 1.467353 1.580346 22 C 6.623142 6.177103 3.871274 2.617169 2.687193 23 C 8.503200 8.397863 6.064612 4.789410 4.902313 24 C 8.808933 8.382956 6.025056 4.833386 4.740296 25 C 10.211285 9.655415 7.302120 6.185257 5.971821 26 C 11.292480 10.882213 8.498631 7.339141 7.182497 27 C 12.585108 12.072633 9.697023 8.585134 8.355486 28 C 12.902969 12.175993 9.860544 8.844402 8.506151 29 C 11.977512 11.101033 8.857830 7.921328 7.519313 30 C 10.613595 9.797976 7.531178 6.553350 6.194047 31 C 14.299391 13.511339 11.217168 10.236852 9.861334 32 H 1.080590 3.137201 4.464575 4.892186 5.500066 33 H 3.150981 1.079890 2.879838 4.054688 4.431623 34 H 5.195598 5.484162 4.174770 2.766662 2.218445 35 H 7.451495 6.917933 6.345047 5.377864 3.813591 36 H 5.973084 4.902492 2.750872 2.174859 2.208759 37 H 9.268517 9.315403 7.002084 5.728563 5.881957 38 H 11.218028 11.003087 8.616404 7.403812 7.353066 39 H 13.432856 13.013582 10.620175 9.481951 9.288750 40 H 12.407672 11.374785 9.227591 8.393924 7.919438 41 H 9.942330 8.982614 6.801909 5.920011 5.496911 42 H 4.148733 2.668296 1.085134 2.174769 2.907893 43 H 3.892842 3.180512 1.092712 2.117062 3.558019 16 17 18 19 20 16 C 0.000000 17 C 1.344236 0.000000 18 C 2.411796 1.446116 0.000000 19 C 2.772547 2.378463 1.349033 0.000000 20 C 2.436828 2.724004 2.345386 1.333449 0.000000 21 C 2.638930 3.743175 4.083887 3.662616 2.647796 22 C 3.118237 4.179472 4.711782 4.634310 3.879992 23 C 4.785096 5.670978 6.420473 6.698088 6.157849 24 C 4.861103 5.629496 6.080183 6.236668 5.774058 25 C 6.105632 6.699972 6.965097 7.140538 6.827442 26 C 7.157144 7.725099 8.100282 8.398935 8.119726 27 C 8.360979 8.827237 9.069930 9.363609 9.175381 28 C 8.655319 9.034969 9.055493 9.243102 9.128875 29 C 7.816334 8.183053 8.061685 8.121855 8.007333 30 C 6.514772 6.982677 6.957912 6.994497 6.778297 31 C 10.014403 10.322137 10.259264 10.448869 10.404150 32 H 5.663153 6.311423 6.999078 6.628046 5.797580 33 H 5.513681 6.102852 5.985732 4.898424 3.913884 34 H 1.081354 2.107979 3.394803 3.853734 3.427224 35 H 3.307521 2.181875 1.088654 2.160166 3.324011 36 H 3.477759 4.397379 4.404080 3.726334 2.718682 37 H 5.620775 6.456427 7.293079 7.671917 7.171203 38 H 7.196014 7.826032 8.382590 8.760734 8.429988 39 H 9.210116 9.669527 9.983022 10.343147 10.163415 40 H 8.317777 8.605062 8.306453 8.272611 8.225981 41 H 5.985565 6.441315 6.272924 6.161215 5.930382 42 H 4.304697 5.236464 5.258311 4.251761 2.951553 43 H 4.680400 5.870114 6.284214 5.535310 4.205863 21 22 23 24 25 21 C 0.000000 22 C 1.477305 0.000000 23 C 3.890023 2.424715 0.000000 24 C 3.615481 2.219640 1.365232 0.000000 25 C 4.864328 3.588332 2.539053 1.474586 0.000000 26 C 6.102812 4.727187 3.023663 2.507574 1.399438 27 C 7.283207 5.975548 4.406050 3.776865 2.419879 28 C 7.447412 6.306992 5.211395 4.269126 2.794661 29 C 6.478665 5.512682 4.953652 3.762289 2.420083 30 C 5.120164 4.128618 3.772874 2.484441 1.398614 31 C 8.823017 7.722918 6.621462 5.702792 4.228339 32 H 6.331485 7.342638 9.051257 9.478981 10.911722 33 H 5.010647 6.458508 8.787002 8.609342 9.786194 34 H 2.952109 3.072541 4.321630 4.695776 6.029848 35 H 4.930489 5.374464 6.848687 6.425216 7.130697 36 H 1.084759 2.125688 4.475330 3.908147 4.940231 37 H 4.931684 3.482959 1.079536 2.208834 2.944581 38 H 6.306961 4.852695 2.724185 2.737120 2.160577 39 H 8.228552 6.869491 5.064300 4.650157 3.401997 40 H 6.932198 6.144229 5.894658 4.629249 3.402381 41 H 4.458149 3.726249 4.039183 2.673972 2.143564 42 H 2.759948 4.148580 6.475146 6.207347 7.352065 43 H 3.058365 4.074255 6.036065 6.088818 7.363250 26 27 28 29 30 26 C 0.000000 27 C 1.383327 0.000000 28 C 2.406284 1.398499 0.000000 29 C 2.783526 2.421110 1.397466 0.000000 30 C 2.409017 2.783313 2.406121 1.384294 0.000000 31 C 3.716912 2.452462 1.433678 2.452518 3.717602 32 H 11.926650 13.248059 13.643562 12.775758 11.401371 33 H 11.073652 12.194175 12.175416 11.024342 9.776581 34 H 6.938780 8.214658 8.679782 7.980877 6.660591 35 H 8.202394 9.058974 8.976073 8.013153 7.035567 36 H 6.270246 7.329589 7.305529 6.207244 4.918201 37 H 2.911745 4.247329 5.289167 5.314876 4.316029 38 H 1.083650 2.128531 3.381976 3.867099 3.397515 39 H 2.144377 1.083708 2.155276 3.402952 3.867017 40 H 3.867360 3.403070 2.154189 1.083839 2.145707 41 H 3.387026 3.865787 3.390300 2.143712 1.082522 42 H 8.630924 9.739773 9.748824 8.643648 7.377621 43 H 8.486497 9.693275 9.920035 8.985863 7.671947 31 32 33 34 35 31 C 0.000000 32 H 15.054146 0.000000 33 H 13.462269 4.166425 0.000000 34 H 10.069729 5.610168 6.086044 0.000000 35 H 10.093992 8.021064 6.978260 4.187688 0.000000 36 H 8.619663 6.900741 4.882012 3.961155 5.185262 37 H 6.628447 9.737445 9.759668 5.031713 7.666133 38 H 4.579097 11.773903 11.294680 6.817977 8.536411 39 H 2.673653 14.053144 13.176034 8.984076 9.947736 40 H 2.673788 13.254198 11.197866 8.601907 8.201281 41 H 4.593488 10.782038 8.887051 6.278628 6.399344 42 H 11.051549 5.198694 2.576426 4.789672 6.248988 43 H 11.275823 4.796685 3.545612 4.768747 7.313845 36 37 38 39 40 36 H 0.000000 37 H 5.545802 0.000000 38 H 6.632847 2.243221 0.000000 39 H 8.332689 4.693655 2.450753 0.000000 40 H 6.516481 6.336651 4.950913 4.297995 0.000000 41 H 4.100788 4.789995 4.289966 4.949495 2.475269 42 H 2.495174 7.476680 8.879758 10.715749 8.891463 43 H 3.194843 6.906735 8.547426 10.576174 9.402178 41 42 43 41 H 0.000000 42 H 6.541053 0.000000 43 H 7.018534 1.774679 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203221 0.0637793 0.0616354 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4743907511 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000580 -0.000305 0.000205 Rot= 1.000000 0.000004 -0.000003 -0.000022 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35852547. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 983. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1675 192. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 983. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2882 850. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945779 A.U. after 8 cycles NFock= 8 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 0.000008696 0.000019402 -0.000009390 2 9 0.000016326 0.000019204 0.000002869 3 9 0.000009197 0.000011119 -0.000010929 4 8 -0.000007042 0.000032237 0.000050547 5 1 0.000014177 -0.000004406 -0.000028357 6 7 0.000013813 -0.000027281 0.000058963 7 7 -0.000006522 -0.000023845 0.000004094 8 7 0.000020493 -0.000017621 0.000035225 9 7 0.000003282 -0.000003965 -0.000003994 10 7 0.000013104 -0.000024102 -0.000043400 11 6 -0.000002844 0.000043173 -0.000031499 12 6 -0.000018448 0.000028213 -0.000061267 13 6 0.000013326 0.000004171 0.000001009 14 6 -0.000018873 -0.000051386 -0.000013361 15 6 0.000008661 0.000029993 -0.000019743 16 6 -0.000002314 -0.000029488 -0.000001066 17 6 -0.000016482 0.000002388 0.000008900 18 6 0.000006499 -0.000004441 -0.000012263 19 6 -0.000004094 0.000013903 0.000019739 20 6 -0.000013477 -0.000019981 0.000011152 21 6 -0.000001442 0.000008764 -0.000005035 22 6 -0.000000272 -0.000006434 0.000002439 23 6 -0.000009391 -0.000014238 0.000009611 24 6 0.000001726 0.000003080 -0.000006975 25 6 -0.000003274 -0.000013229 -0.000000214 26 6 -0.000010081 0.000005108 0.000016016 27 6 0.000007003 -0.000013469 -0.000025406 28 6 0.000001634 0.000009501 0.000005413 29 6 -0.000001381 -0.000024795 -0.000015323 30 6 0.000008378 0.000028250 0.000012630 31 6 -0.000016035 0.000027639 0.000045549 32 1 0.000000441 -0.000003316 0.000003490 33 1 0.000004718 -0.000001968 -0.000003982 34 1 0.000001205 0.000006058 0.000000139 35 1 -0.000005550 -0.000000218 -0.000007711 36 1 -0.000002484 -0.000003814 0.000006369 37 1 -0.000001322 0.000002055 0.000004633 38 1 -0.000003392 -0.000001161 -0.000005064 39 1 -0.000003911 0.000000081 0.000003927 40 1 0.000000584 0.000005405 0.000003280 41 1 -0.000001777 -0.000004704 -0.000000733 42 1 0.000002278 -0.000003629 -0.000001303 43 1 -0.000005135 -0.000002252 0.000001020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061267 RMS 0.000017325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051008 RMS 0.000008643 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= -1.87D-07 DEPred=-1.64D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 6.05D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00157 0.00433 0.00912 0.01075 0.01169 Eigenvalues --- 0.01444 0.01457 0.01556 0.01699 0.01788 Eigenvalues --- 0.01804 0.01849 0.01943 0.02056 0.02114 Eigenvalues --- 0.02118 0.02129 0.02171 0.02178 0.02207 Eigenvalues --- 0.02209 0.02230 0.02235 0.02239 0.02326 Eigenvalues --- 0.02393 0.02437 0.02501 0.02520 0.02536 Eigenvalues --- 0.02611 0.02753 0.03016 0.03203 0.03473 Eigenvalues --- 0.04645 0.05113 0.05519 0.05779 0.06516 Eigenvalues --- 0.08559 0.08888 0.09251 0.11038 0.12489 Eigenvalues --- 0.13026 0.15832 0.15856 0.15954 0.15992 Eigenvalues --- 0.16000 0.16000 0.16007 0.16058 0.16110 Eigenvalues --- 0.16838 0.17741 0.17948 0.20423 0.21057 Eigenvalues --- 0.22032 0.22715 0.22947 0.23147 0.23371 Eigenvalues --- 0.23911 0.24173 0.24199 0.24695 0.24847 Eigenvalues --- 0.24991 0.25015 0.25734 0.25937 0.27316 Eigenvalues --- 0.29461 0.30166 0.30962 0.31295 0.32614 Eigenvalues --- 0.33233 0.33377 0.34494 0.34901 0.35007 Eigenvalues --- 0.35228 0.35278 0.35362 0.35414 0.35459 Eigenvalues --- 0.35475 0.35508 0.35660 0.35799 0.35844 Eigenvalues --- 0.35958 0.36059 0.36225 0.40356 0.42082 Eigenvalues --- 0.42187 0.42758 0.44324 0.46017 0.46468 Eigenvalues --- 0.46991 0.47850 0.48122 0.49068 0.49761 Eigenvalues --- 0.50368 0.51297 0.52223 0.52384 0.54494 Eigenvalues --- 0.55497 0.56303 0.57706 0.59769 0.61897 Eigenvalues --- 0.64152 0.65164 1.36571 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.28136186D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.97891 0.38685 -0.32611 -0.08650 -0.03769 RFO-DIIS coefs: 0.06334 0.02120 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00062040 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29536 -0.00001 -0.00006 0.00001 -0.00005 3.29531 R2 3.24079 0.00001 -0.00001 0.00003 0.00002 3.24081 R3 2.54107 -0.00002 0.00017 -0.00014 0.00004 2.54111 R4 2.55791 0.00001 -0.00015 0.00012 -0.00003 2.55787 R5 1.85475 0.00003 -0.00003 0.00008 0.00005 1.85480 R6 2.60619 -0.00003 -0.00004 -0.00003 -0.00007 2.60612 R7 2.55832 -0.00003 0.00002 -0.00007 -0.00005 2.55827 R8 2.49699 -0.00004 0.00011 -0.00011 -0.00000 2.49699 R9 2.56048 0.00002 -0.00006 0.00008 0.00001 2.56050 R10 2.49260 0.00001 0.00001 0.00002 0.00003 2.49262 R11 2.53135 0.00003 -0.00010 0.00011 0.00001 2.53136 R12 2.74703 -0.00000 0.00000 -0.00000 -0.00000 2.74703 R13 2.45494 -0.00001 0.00002 -0.00002 0.00000 2.45495 R14 2.60340 0.00000 -0.00003 0.00000 -0.00003 2.60337 R15 2.18744 -0.00005 -0.00007 -0.00000 -0.00007 2.18738 R16 2.04202 -0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86519 0.00001 -0.00014 0.00012 -0.00002 2.86517 R19 2.05061 -0.00000 -0.00000 0.00000 -0.00000 2.05060 R20 2.06493 -0.00000 0.00004 -0.00003 0.00001 2.06494 R21 2.96311 0.00002 0.00022 -0.00003 0.00019 2.96330 R22 2.77290 -0.00000 -0.00001 0.00000 -0.00001 2.77289 R23 2.79366 0.00001 -0.00001 0.00001 0.00000 2.79367 R24 2.77559 0.00000 0.00003 -0.00004 -0.00001 2.77558 R25 2.98642 0.00000 -0.00011 0.00007 -0.00004 2.98638 R26 2.54024 0.00001 -0.00004 0.00004 0.00000 2.54024 R27 2.04346 -0.00001 0.00001 -0.00002 -0.00001 2.04345 R28 2.73276 -0.00001 -0.00007 0.00002 -0.00006 2.73271 R29 2.54930 -0.00000 0.00004 -0.00002 0.00002 2.54932 R30 2.05726 0.00000 -0.00001 0.00002 0.00000 2.05726 R31 2.51985 0.00001 0.00009 -0.00004 0.00005 2.51990 R32 2.79170 -0.00000 -0.00001 0.00001 -0.00000 2.79170 R33 2.04990 -0.00000 0.00002 -0.00001 0.00001 2.04991 R34 2.57991 0.00000 -0.00001 0.00001 0.00001 2.57992 R35 2.04003 0.00000 0.00001 -0.00001 0.00000 2.04003 R36 2.78656 -0.00000 -0.00001 0.00001 0.00000 2.78656 R37 2.64456 0.00000 -0.00002 0.00001 -0.00000 2.64455 R38 2.64300 0.00001 -0.00008 0.00006 -0.00001 2.64298 R39 2.61411 -0.00002 0.00003 -0.00004 -0.00001 2.61410 R40 2.04780 0.00000 0.00002 -0.00001 0.00001 2.04781 R41 2.64278 0.00001 -0.00003 0.00003 -0.00000 2.64278 R42 2.04791 0.00000 -0.00000 0.00001 0.00001 2.04792 R43 2.64083 -0.00000 -0.00001 -0.00000 -0.00001 2.64082 R44 2.70926 0.00000 0.00002 0.00000 0.00002 2.70928 R45 2.61594 -0.00001 0.00006 -0.00005 0.00001 2.61594 R46 2.04816 0.00001 -0.00001 0.00002 0.00001 2.04817 R47 2.04567 -0.00000 0.00002 -0.00002 0.00000 2.04567 A1 1.55362 0.00001 -0.00000 -0.00001 -0.00001 1.55361 A2 1.86981 -0.00001 0.00010 -0.00007 0.00003 1.86984 A3 1.79671 0.00002 -0.00010 0.00012 0.00002 1.79674 A4 1.79618 -0.00001 -0.00008 0.00007 -0.00001 1.79617 A5 1.90789 -0.00001 0.00010 -0.00010 -0.00000 1.90789 A6 2.09493 0.00000 0.00000 0.00000 0.00000 2.09493 A7 2.28025 0.00001 -0.00011 0.00010 -0.00001 2.28024 A8 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99789 0.00000 0.00008 -0.00009 -0.00000 1.99789 A10 2.15936 0.00000 -0.00009 0.00009 -0.00000 2.15936 A11 2.12594 -0.00001 0.00000 -0.00000 0.00000 2.12594 A12 1.92606 -0.00001 -0.00000 -0.00001 -0.00001 1.92605 A13 2.21202 -0.00000 -0.00008 0.00003 -0.00005 2.21197 A14 2.14510 0.00001 0.00008 -0.00002 0.00007 2.14516 A15 1.93101 0.00000 -0.00002 0.00004 0.00002 1.93103 A16 1.88968 -0.00000 -0.00003 0.00003 -0.00000 1.88967 A17 1.90190 0.00000 -0.00003 0.00001 -0.00003 1.90187 A18 1.96153 0.00000 0.00000 0.00001 0.00001 1.96154 A19 1.87392 -0.00000 0.00012 -0.00012 0.00000 1.87392 A20 1.90503 0.00000 -0.00004 0.00003 -0.00001 1.90502 A21 1.97107 -0.00000 0.00007 -0.00004 0.00003 1.97110 A22 2.00500 -0.00000 -0.00006 0.00006 -0.00000 2.00500 A23 2.00663 -0.00000 -0.00001 -0.00003 -0.00004 2.00658 A24 2.12702 0.00001 0.00003 0.00002 0.00005 2.12707 A25 2.10838 0.00000 -0.00001 -0.00001 -0.00002 2.10837 A26 2.03165 -0.00001 -0.00007 -0.00000 -0.00008 2.03157 A27 2.15114 0.00002 -0.00004 0.00008 0.00003 2.15117 A28 1.94696 -0.00000 -0.00001 0.00003 0.00003 1.94698 A29 2.08077 -0.00000 0.00011 -0.00007 0.00005 2.08082 A30 2.10308 0.00000 0.00003 -0.00006 -0.00003 2.10306 A31 2.10036 -0.00001 -0.00003 -0.00002 -0.00005 2.10030 A32 2.08290 0.00000 0.00004 0.00000 0.00004 2.08294 A33 2.09984 0.00000 -0.00001 0.00002 0.00001 2.09985 A34 2.10743 0.00001 -0.00012 0.00009 -0.00003 2.10740 A35 2.07253 -0.00002 0.00001 -0.00007 -0.00005 2.07248 A36 2.08687 0.00001 0.00011 -0.00002 0.00009 2.08696 A37 2.03474 0.00000 0.00002 0.00003 0.00005 2.03479 A38 2.06163 -0.00001 0.00008 -0.00009 -0.00001 2.06162 A39 2.17193 0.00001 -0.00010 0.00007 -0.00003 2.17190 A40 2.12811 -0.00000 -0.00006 -0.00001 -0.00006 2.12804 A41 2.05342 0.00001 0.00003 -0.00002 0.00002 2.05344 A42 2.11357 -0.00002 -0.00005 -0.00000 -0.00005 2.11351 A43 2.10870 0.00000 0.00003 0.00002 0.00005 2.10875 A44 2.18937 -0.00002 0.00002 -0.00004 -0.00002 2.18935 A45 2.02621 0.00001 -0.00007 0.00006 -0.00001 2.02620 A46 2.14624 -0.00001 0.00006 0.00000 0.00006 2.14630 A47 1.92974 0.00001 -0.00010 0.00007 -0.00003 1.92972 A48 1.94094 0.00000 0.00000 -0.00004 -0.00003 1.94090 A49 1.98896 0.00000 0.00001 0.00001 0.00002 1.98898 A50 2.19486 -0.00001 0.00003 -0.00002 0.00001 2.19486 A51 2.09908 0.00001 -0.00003 0.00001 -0.00002 2.09906 A52 1.93387 -0.00001 0.00001 -0.00002 -0.00001 1.93386 A53 2.10014 0.00001 -0.00012 0.00010 -0.00002 2.10013 A54 2.24916 0.00000 0.00010 -0.00008 0.00002 2.24918 A55 1.99341 0.00001 -0.00002 0.00001 -0.00000 1.99341 A56 2.07772 0.00000 0.00000 -0.00001 -0.00001 2.07772 A57 2.21205 -0.00001 0.00001 -0.00000 0.00001 2.21206 A58 2.12019 -0.00000 0.00001 0.00000 0.00001 2.12020 A59 2.08868 0.00000 0.00001 -0.00001 -0.00000 2.08868 A60 2.07432 0.00000 -0.00002 0.00001 -0.00001 2.07431 A61 2.10874 -0.00000 0.00001 -0.00000 0.00000 2.10875 A62 2.10159 -0.00000 -0.00000 -0.00002 -0.00002 2.10158 A63 2.07285 0.00000 -0.00001 0.00002 0.00001 2.07286 A64 2.09029 0.00000 0.00001 0.00000 0.00001 2.09030 A65 2.09872 0.00000 -0.00001 0.00003 0.00001 2.09873 A66 2.09418 -0.00000 0.00000 -0.00003 -0.00003 2.09415 A67 2.09401 -0.00000 -0.00002 -0.00001 -0.00003 2.09398 A68 2.09392 0.00000 0.00003 -0.00001 0.00002 2.09393 A69 2.09526 0.00000 -0.00001 0.00002 0.00001 2.09527 A70 2.09014 0.00001 -0.00001 0.00003 0.00003 2.09017 A71 2.09374 -0.00000 0.00001 -0.00004 -0.00002 2.09372 A72 2.09930 -0.00000 -0.00001 0.00000 -0.00000 2.09930 A73 2.10887 -0.00001 0.00002 -0.00003 -0.00001 2.10885 A74 2.07651 -0.00000 0.00003 -0.00003 -0.00001 2.07650 A75 2.09781 0.00001 -0.00005 0.00007 0.00002 2.09783 A76 3.14165 -0.00001 -0.00002 -0.00008 -0.00010 3.14155 A77 3.14175 0.00000 0.00001 0.00005 0.00006 3.14180 D1 0.00912 0.00000 0.00004 0.00003 0.00007 0.00919 D2 3.12500 0.00000 0.00007 0.00001 0.00009 3.12509 D3 -0.00784 -0.00000 -0.00004 -0.00002 -0.00006 -0.00791 D4 3.13910 0.00000 0.00008 -0.00002 0.00006 3.13916 D5 -0.81359 -0.00000 0.00044 -0.00016 0.00028 -0.81331 D6 1.73300 0.00001 0.00051 -0.00009 0.00041 1.73341 D7 2.95397 0.00000 0.00037 -0.00004 0.00033 2.95430 D8 -0.00801 -0.00001 -0.00003 -0.00017 -0.00020 -0.00821 D9 3.13400 -0.00000 -0.00001 -0.00002 -0.00004 3.13396 D10 0.00745 0.00001 0.00010 0.00019 0.00029 0.00774 D11 -3.13183 0.00000 -0.00003 0.00003 -0.00001 -3.13184 D12 -0.00019 0.00000 0.00010 0.00005 0.00015 -0.00003 D13 3.12689 -0.00000 -0.00052 0.00020 -0.00032 3.12657 D14 0.00518 0.00001 -0.00004 0.00008 0.00003 0.00521 D15 -3.13682 -0.00000 -0.00006 -0.00007 -0.00013 -3.13695 D16 -0.00484 -0.00001 -0.00013 -0.00016 -0.00030 -0.00513 D17 3.13455 0.00000 -0.00001 -0.00000 -0.00001 3.13454 D18 -3.12987 -0.00001 0.00058 -0.00033 0.00025 -3.12962 D19 0.00952 0.00001 0.00070 -0.00017 0.00053 0.01005 D20 -0.87098 0.00000 0.00004 -0.00010 -0.00006 -0.87104 D21 -3.02767 0.00000 0.00007 -0.00016 -0.00009 -3.02775 D22 1.18544 0.00000 0.00016 -0.00022 -0.00006 1.18538 D23 2.25256 -0.00000 -0.00073 0.00008 -0.00065 2.25191 D24 0.09587 -0.00000 -0.00070 0.00002 -0.00068 0.09519 D25 -1.97420 -0.00000 -0.00061 -0.00004 -0.00065 -1.97485 D26 -0.00771 -0.00000 -0.00003 -0.00003 -0.00006 -0.00777 D27 -3.12515 -0.00000 -0.00006 -0.00001 -0.00007 -3.12522 D28 0.00146 0.00000 -0.00000 0.00001 0.00001 0.00146 D29 -3.14025 -0.00000 -0.00000 -0.00001 -0.00001 -3.14026 D30 1.15022 0.00000 -0.00014 0.00004 -0.00010 1.15012 D31 -1.34942 -0.00000 -0.00017 -0.00004 -0.00022 -1.34964 D32 -2.65799 -0.00000 -0.00007 -0.00009 -0.00016 -2.65814 D33 -3.01829 0.00001 -0.00019 0.00011 -0.00008 -3.01837 D34 0.76525 -0.00000 -0.00023 0.00003 -0.00020 0.76505 D35 -0.54331 -0.00000 -0.00012 -0.00002 -0.00014 -0.54345 D36 -0.92325 0.00000 -0.00016 0.00008 -0.00008 -0.92332 D37 2.86030 -0.00000 -0.00020 -0.00000 -0.00020 2.86010 D38 1.55173 -0.00000 -0.00009 -0.00005 -0.00014 1.55159 D39 -0.03811 -0.00000 -0.00020 0.00004 -0.00016 -0.03827 D40 -2.56332 -0.00001 0.00003 -0.00016 -0.00013 -2.56345 D41 2.45016 0.00000 -0.00011 0.00009 -0.00003 2.45013 D42 -0.07505 -0.00000 0.00011 -0.00011 0.00000 -0.07505 D43 0.10032 0.00000 0.00023 -0.00010 0.00014 0.10046 D44 2.67394 -0.00000 0.00014 -0.00014 0.00000 2.67395 D45 -2.36207 0.00001 0.00013 0.00004 0.00017 -2.36189 D46 0.21156 0.00000 0.00004 -0.00000 0.00004 0.21159 D47 -2.85213 -0.00001 0.00026 -0.00014 0.00012 -2.85201 D48 0.30386 -0.00001 0.00013 -0.00002 0.00011 0.30397 D49 -0.25713 0.00000 0.00005 0.00005 0.00010 -0.25703 D50 2.89886 0.00000 -0.00008 0.00017 0.00009 2.89895 D51 2.32234 0.00000 0.00028 -0.00011 0.00017 2.32251 D52 -0.80485 0.00000 0.00015 0.00001 0.00016 -0.80470 D53 0.02974 0.00000 -0.00031 0.00014 -0.00017 0.02957 D54 3.04149 0.00000 -0.00021 0.00013 -0.00008 3.04141 D55 -2.52144 -0.00000 -0.00007 -0.00004 -0.00011 -2.52155 D56 0.49031 -0.00000 0.00002 -0.00004 -0.00002 0.49029 D57 1.19041 0.00000 -0.00034 0.00013 -0.00020 1.19021 D58 -2.08103 0.00000 -0.00024 0.00013 -0.00011 -2.08114 D59 -0.21516 0.00000 -0.00023 0.00010 -0.00013 -0.21529 D60 -2.56687 -0.00000 -0.00018 0.00006 -0.00011 -2.56698 D61 2.31345 -0.00000 0.00001 -0.00005 -0.00004 2.31341 D62 -0.03825 -0.00000 0.00006 -0.00009 -0.00002 -0.03828 D63 3.13311 -0.00000 -0.00001 0.00001 -0.00000 3.13311 D64 -0.20417 -0.00000 0.00002 -0.00000 0.00002 -0.20416 D65 -0.02302 -0.00000 0.00012 -0.00012 0.00001 -0.02301 D66 2.92288 -0.00000 0.00016 -0.00013 0.00003 2.92291 D67 -2.84895 -0.00000 -0.00016 -0.00003 -0.00020 -2.84914 D68 0.46879 -0.00000 -0.00013 -0.00011 -0.00024 0.46855 D69 0.48443 -0.00001 -0.00018 -0.00004 -0.00022 0.48421 D70 -2.48102 -0.00001 -0.00015 -0.00012 -0.00027 -2.48129 D71 -0.25746 0.00001 0.00029 0.00003 0.00032 -0.25714 D72 2.69561 0.00001 0.00027 0.00010 0.00037 2.69599 D73 2.76774 -0.00000 -0.00009 -0.00000 -0.00009 2.76765 D74 -0.23951 -0.00001 -0.00020 0.00001 -0.00019 -0.23970 D75 -0.08939 -0.00000 -0.00018 -0.00015 -0.00032 -0.08971 D76 3.02501 -0.00000 -0.00014 -0.00017 -0.00031 3.02470 D77 1.24956 -0.00000 0.00002 -0.00020 -0.00018 1.24938 D78 -1.91923 -0.00001 0.00006 -0.00023 -0.00017 -1.91940 D79 -2.68624 -0.00000 -0.00007 -0.00013 -0.00020 -2.68644 D80 0.42815 -0.00000 -0.00003 -0.00015 -0.00018 0.42797 D81 0.00543 0.00000 0.00003 0.00001 0.00005 0.00548 D82 -3.13604 0.00000 0.00003 0.00004 0.00007 -3.13597 D83 3.14110 -0.00000 -0.00010 0.00001 -0.00009 3.14101 D84 -0.00037 -0.00000 -0.00010 0.00003 -0.00007 -0.00044 D85 -3.13307 -0.00001 -0.00045 -0.00026 -0.00071 -3.13379 D86 0.00855 -0.00001 -0.00044 -0.00027 -0.00071 0.00784 D87 0.00839 -0.00001 -0.00045 -0.00029 -0.00074 0.00765 D88 -3.13317 -0.00001 -0.00044 -0.00030 -0.00074 -3.13391 D89 -3.14092 -0.00000 -0.00001 -0.00004 -0.00005 -3.14097 D90 0.00141 -0.00000 -0.00003 -0.00006 -0.00009 0.00131 D91 0.00064 -0.00000 -0.00002 -0.00003 -0.00005 0.00059 D92 -3.14022 -0.00000 -0.00005 -0.00005 -0.00009 -3.14031 D93 3.14128 0.00000 -0.00000 0.00004 0.00004 3.14132 D94 -0.00034 0.00000 0.00001 0.00003 0.00004 -0.00030 D95 -0.00028 0.00000 0.00001 0.00003 0.00004 -0.00024 D96 3.14129 0.00000 0.00002 0.00002 0.00004 3.14133 D97 -0.00050 0.00000 0.00002 0.00001 0.00003 -0.00048 D98 3.14151 -0.00000 0.00001 -0.00001 0.00000 3.14151 D99 3.14037 0.00000 0.00004 0.00003 0.00007 3.14044 D100 -0.00081 0.00000 0.00003 0.00001 0.00004 -0.00076 D101 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 D102 -3.14128 -0.00000 -0.00001 0.00001 -0.00000 -3.14128 D103 3.14117 0.00000 0.00001 0.00003 0.00004 3.14121 D104 -0.00010 0.00000 -0.00000 0.00003 0.00002 -0.00008 D105 0.00036 -0.00000 -0.00001 -0.00001 -0.00002 0.00034 D106 -3.14145 -0.00000 -0.00000 -0.00002 -0.00002 -3.14147 D107 -3.14155 -0.00000 0.00000 -0.00001 -0.00001 -3.14156 D108 -0.00018 -0.00000 0.00001 -0.00002 -0.00001 -0.00019 D109 -0.00022 -0.00000 0.00000 -0.00001 -0.00000 -0.00022 D110 3.14140 -0.00000 -0.00001 0.00000 -0.00000 3.14140 D111 -3.14159 -0.00000 -0.00000 -0.00000 -0.00001 3.14159 D112 0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00003 Item Value Threshold Converged? Maximum Force 0.000051 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.003327 0.000006 NO RMS Displacement 0.000620 0.000004 NO Predicted change in Energy=-5.354556D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733188 5.275291 7.319206 2 9 0 -1.123087 7.883583 3.773382 3 9 0 3.837752 9.717779 3.963613 4 8 0 3.137437 5.676844 4.876647 5 1 0 3.373724 5.429551 3.956653 6 7 0 5.317129 7.406516 0.968862 7 7 0 4.492413 6.001706 2.517505 8 7 0 4.996272 7.111549 3.109349 9 7 0 2.017846 7.546489 8.472074 10 7 0 -0.452209 9.375568 15.435609 11 6 0 4.705241 6.228760 1.235704 12 6 0 5.478101 7.935084 2.169140 13 6 0 4.934317 7.257278 4.554363 14 6 0 3.530604 6.986048 5.059175 15 6 0 2.382227 8.044974 4.921755 16 6 0 1.045319 7.522604 4.567764 17 6 0 0.092633 8.351490 4.106990 18 6 0 0.287034 9.781702 4.195704 19 6 0 1.563056 10.219383 4.184595 20 6 0 2.592676 9.396356 4.386245 21 6 0 3.041095 7.613662 6.291894 22 6 0 2.291360 6.926755 7.363569 23 6 0 1.089954 5.481475 8.895541 24 6 0 1.333637 6.742863 9.357481 25 6 0 0.942606 7.293011 10.668526 26 6 0 0.254661 6.519170 11.609974 27 6 0 -0.106230 7.049347 12.835638 28 6 0 0.219107 8.374575 13.141782 29 6 0 0.906396 9.157798 12.210606 30 6 0 1.262126 8.616853 10.987040 31 6 0 -0.152409 8.928475 14.410888 32 1 0 4.409010 5.520749 0.475015 33 1 0 5.926366 8.890148 2.399513 34 1 0 0.837011 6.469263 4.695823 35 1 0 -0.574942 10.403007 4.432664 36 1 0 3.649417 8.417767 6.691983 37 1 0 0.579217 4.667046 9.386716 38 1 0 -0.004634 5.490215 11.390140 39 1 0 -0.638898 6.441720 13.557780 40 1 0 1.158507 10.184793 12.448174 41 1 0 1.794476 9.217217 10.260388 42 1 0 5.280608 8.253134 4.811005 43 1 0 5.594886 6.518401 5.014521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247320 0.000000 3 F 5.951881 5.292484 0.000000 4 O 2.845918 4.923307 4.201575 0.000000 5 H 3.744585 5.126126 4.313266 0.981516 0.000000 6 N 7.596948 7.040547 4.061899 4.797250 4.075795 7 N 5.585457 6.054134 4.040917 2.739899 1.910490 8 N 5.634045 6.203510 2.977309 2.938876 2.485901 9 N 2.562904 5.661872 5.324732 4.204301 5.168061 10 N 9.352232 11.776402 12.252656 11.749800 12.726950 11 C 6.837485 6.568688 4.513012 4.002385 3.132928 12 C 6.900873 6.793521 3.014777 4.231897 3.728444 13 C 4.671173 6.139571 2.757808 2.414626 2.476548 14 C 3.356357 4.910771 2.959214 1.379098 1.913857 15 C 3.720238 3.692159 2.415546 2.486045 2.958872 16 C 3.618565 2.337377 3.602981 2.806991 3.189953 17 C 4.740544 1.344696 3.989138 4.125160 4.396123 18 C 5.670571 2.402010 3.558869 5.043644 5.340976 19 C 5.856516 3.583353 2.339804 4.857188 5.125716 20 C 5.130707 4.058445 1.353568 3.791046 4.065726 21 C 2.869489 4.874030 3.237725 2.400723 3.214706 22 C 1.743805 5.046128 4.662708 2.909107 3.875591 23 C 1.714962 6.074882 7.058369 4.514628 5.441591 24 C 2.543222 6.206360 6.649400 4.946510 5.920785 25 C 3.989255 7.222110 7.695273 6.401183 7.377808 26 C 4.705738 8.072917 9.029755 7.372761 8.336015 27 C 6.079619 9.157207 10.069178 8.703487 9.673169 28 C 6.767599 9.476787 9.956785 9.170979 10.148467 29 C 6.299464 8.770928 8.770366 8.419118 9.386974 30 C 4.984069 7.633072 7.561377 7.035435 8.002755 31 C 8.197145 10.732686 11.211152 10.597072 11.574416 32 H 7.352769 6.860489 5.487414 4.584281 3.633447 33 H 7.406302 7.252274 2.737461 4.923378 4.573445 34 H 3.018417 2.587119 4.482569 2.439792 2.839417 35 H 6.320844 2.661318 4.490146 6.026234 6.368188 36 H 3.733697 5.619642 3.028119 3.327195 4.060476 37 H 2.444629 6.689804 8.095554 5.282509 6.154370 38 H 4.431560 8.061895 9.369606 7.234157 8.165397 39 H 6.775482 9.901911 11.082463 9.497779 10.455011 40 H 7.123186 9.260305 8.909782 9.031378 9.981254 41 H 4.918647 7.236850 6.638894 6.581979 7.521802 42 H 5.267144 6.497734 2.223756 3.351830 3.512655 43 H 4.665791 6.966729 3.798413 2.601208 2.690397 6 7 8 9 10 6 N 0.000000 7 N 2.247653 0.000000 8 N 2.184408 1.354956 0.000000 9 N 8.197747 6.630741 6.149717 0.000000 10 N 15.698701 14.237614 13.665593 7.611671 0.000000 11 C 1.353780 1.319039 2.091545 7.830936 15.431753 12 C 1.321349 2.197928 1.339537 7.200788 14.602835 13 C 3.608966 2.433214 1.453664 4.892638 12.324908 14 C 4.483205 2.890345 2.442490 3.774971 11.368509 15 C 4.964538 3.795820 3.315016 3.603613 10.970216 16 C 5.586943 4.289423 4.231545 4.023682 11.125922 17 C 6.167348 5.235076 5.155427 4.838226 11.387853 18 C 6.430853 5.898300 5.521486 5.126327 11.271509 19 C 5.687374 5.398993 4.754131 5.072836 11.461180 20 C 4.802147 4.315651 3.553602 4.521773 11.461248 21 C 5.792919 4.353245 3.768744 2.409301 9.945603 22 C 7.090679 5.402285 5.044709 1.299102 8.870271 23 C 9.187330 7.247531 7.169134 2.303169 7.766255 24 C 9.310079 7.570499 7.251895 1.377644 6.860322 25 C 10.641091 8.983749 8.579411 2.458616 5.385874 26 C 11.817328 10.044865 9.751637 3.743077 4.826403 27 C 13.052233 11.344997 10.983629 4.878478 3.505832 28 C 13.232799 11.694739 11.183303 5.072215 2.591196 29 C 12.202392 10.806324 10.185632 4.219983 3.506263 30 C 10.875287 9.434340 8.846910 2.835815 4.827459 31 C 14.591788 13.099347 12.551291 6.472202 1.157509 32 H 2.150507 2.100010 3.132928 8.589193 16.196001 33 H 2.149209 3.226956 2.128933 7.345607 14.521076 34 H 5.902553 4.280846 4.497653 4.100592 11.200522 35 H 7.462800 6.979784 6.604793 5.585613 11.051493 36 H 6.046322 4.896352 4.044193 2.567074 9.705242 37 H 10.040557 8.017511 8.055515 3.346254 7.734541 38 H 11.857335 9.960356 9.808633 4.102901 5.626910 39 H 13.960156 12.182431 11.890060 5.843219 3.488347 40 H 12.521484 11.279686 10.554000 4.848554 3.489129 41 H 10.100504 8.807418 8.113119 2.457497 5.644075 42 H 3.934484 3.309127 2.068743 4.954633 12.124655 43 H 4.151296 2.778040 2.083229 5.080044 12.382643 11 12 13 14 15 11 C 0.000000 12 C 2.092882 0.000000 13 C 3.481928 2.538584 0.000000 14 C 4.070895 3.611885 1.516184 0.000000 15 C 4.720381 4.144080 2.696035 1.568113 0.000000 16 C 5.115827 5.056985 3.898062 2.589598 1.478345 17 C 5.833217 5.738635 4.983910 3.819782 2.449497 18 C 6.395745 5.870616 5.300811 4.368296 2.816595 19 C 5.873190 4.960611 4.502910 3.884661 2.437724 20 C 4.941913 3.921295 3.176036 2.672476 1.468772 21 C 5.500218 4.799939 2.594285 1.467350 1.580323 22 C 6.623046 6.176903 3.871189 2.617149 2.687216 23 C 8.503049 8.397648 6.064523 4.789386 4.902293 24 C 8.808818 8.382733 6.024904 4.833347 4.740327 25 C 10.211179 9.655182 7.301920 6.185206 5.971879 26 C 11.292364 10.882026 8.498567 7.339125 7.182402 27 C 12.584995 12.072426 9.696901 8.585101 8.355432 28 C 12.902892 12.175757 9.860291 8.844352 8.506267 29 C 11.977436 11.100746 8.857437 7.921233 7.519562 30 C 10.613510 9.797685 7.530789 6.553252 6.194301 31 C 14.299325 13.511101 11.216897 10.236803 9.861470 32 H 1.080592 3.137200 4.464589 4.892159 5.500278 33 H 3.150966 1.079890 2.879896 4.054513 4.431359 34 H 5.195524 5.483837 4.174793 2.766682 2.218468 35 H 7.451525 6.917624 6.345263 5.378070 3.813709 36 H 5.973065 4.902365 2.750841 2.174856 2.208722 37 H 9.268335 9.315178 7.001988 5.728531 5.881932 38 H 11.217885 11.002936 8.616472 7.403819 7.352816 39 H 13.432748 13.013413 10.620140 9.481947 9.288625 40 H 12.407618 11.374472 9.227098 8.393814 7.919804 41 H 9.942251 8.982274 6.801374 5.919871 5.497327 42 H 4.148725 2.668260 1.085132 2.174767 2.907956 43 H 3.892919 3.180695 1.092719 2.117061 3.558119 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411836 1.446087 0.000000 19 C 2.772632 2.378485 1.349044 0.000000 20 C 2.436844 2.723957 2.345374 1.333474 0.000000 21 C 2.638947 3.743211 4.084026 3.662662 2.647750 22 C 3.118362 4.179663 4.712050 4.634404 3.879971 23 C 4.785170 5.671143 6.420678 6.698105 6.157777 24 C 4.861329 5.629870 6.080614 6.236792 5.774027 25 C 6.105945 6.700492 6.965687 7.140726 6.827433 26 C 7.157147 7.725181 8.100406 8.398793 8.119531 27 C 8.361088 8.827481 9.070220 9.363557 9.175227 28 C 8.655765 9.035707 9.056321 9.243415 9.128926 29 C 7.817045 8.184188 8.062973 8.122501 8.007563 30 C 6.515481 6.983783 6.959162 6.995136 6.778531 31 C 10.014895 10.322949 10.260171 10.449226 10.404223 32 H 5.663253 6.311534 6.999281 6.628545 5.798028 33 H 5.513267 6.102301 5.985252 4.898149 3.913674 34 H 1.081349 2.107985 3.394826 3.853815 3.427254 35 H 3.307601 2.181843 1.088657 2.160160 3.324049 36 H 3.477780 4.397420 4.404243 3.726355 2.718597 37 H 5.620833 6.456579 7.293264 7.671926 7.171130 38 H 7.195680 7.825639 8.382234 8.760282 8.429620 39 H 9.210064 9.669529 9.983051 10.342917 10.163168 40 H 8.318709 8.606534 8.308141 8.273547 8.226370 41 H 5.986562 6.442830 6.274665 6.162236 5.930832 42 H 4.304709 5.236449 5.258412 4.251908 2.951670 43 H 4.680446 5.870147 6.284337 5.535494 4.206022 21 22 23 24 25 21 C 0.000000 22 C 1.477305 0.000000 23 C 3.890006 2.424695 0.000000 24 C 3.615456 2.219625 1.365236 0.000000 25 C 4.864296 3.588318 2.539064 1.474587 0.000000 26 C 6.102795 4.727180 3.023685 2.507579 1.399437 27 C 7.283179 5.975535 4.406069 3.776867 2.419877 28 C 7.447387 6.306994 5.211426 4.269144 2.794679 29 C 6.478615 5.512663 4.953655 3.762282 2.420073 30 C 5.120109 4.128596 3.772877 2.484434 1.398607 31 C 8.822996 7.722927 6.621504 5.702819 4.228365 32 H 6.331474 7.342579 9.051129 9.478907 10.911669 33 H 5.010473 6.458331 8.786826 8.609141 9.785974 34 H 2.952130 3.072669 4.321728 4.696014 6.030165 35 H 4.930812 5.374962 6.849133 6.425975 7.131690 36 H 1.084763 2.125668 4.475301 3.908071 4.940121 37 H 4.931664 3.482936 1.079538 2.208851 2.944619 38 H 6.306948 4.852680 2.724192 2.737115 2.160569 39 H 8.228541 6.869492 5.064333 4.650171 3.402005 40 H 6.932144 6.144215 5.894666 4.629247 3.402376 41 H 4.458070 3.726214 4.039173 2.673955 2.143555 42 H 2.759960 4.148550 6.475114 6.207249 7.351915 43 H 3.058288 4.074072 6.035888 6.088508 7.362846 26 27 28 29 30 26 C 0.000000 27 C 1.383323 0.000000 28 C 2.406289 1.398498 0.000000 29 C 2.783501 2.421083 1.397460 0.000000 30 C 2.409005 2.783305 2.406138 1.384297 0.000000 31 C 3.716931 2.452481 1.433687 2.452529 3.717627 32 H 11.926558 13.247981 13.643555 12.775779 11.401378 33 H 11.073499 12.193994 12.175178 11.024032 9.776270 34 H 6.938812 8.214791 8.680221 7.981541 6.661252 35 H 8.202817 9.059619 8.977405 8.015066 7.037401 36 H 6.270221 7.329526 7.305395 6.207013 4.917958 37 H 2.911799 4.247383 5.289232 5.314909 4.316060 38 H 1.083655 2.128539 3.381988 3.867079 3.397503 39 H 2.144386 1.083713 2.155262 3.402924 3.867014 40 H 3.867339 3.403044 2.154172 1.083844 2.145713 41 H 3.387015 3.865780 3.390319 2.143727 1.082523 42 H 8.630919 9.739706 9.748610 8.643277 7.377256 43 H 8.486343 9.693013 9.919514 8.985099 7.671199 31 32 33 34 35 31 C 0.000000 32 H 15.054158 0.000000 33 H 13.462024 4.166403 0.000000 34 H 10.070211 5.610176 6.085660 0.000000 35 H 10.095431 8.021173 6.977783 4.187745 0.000000 36 H 8.619524 6.900753 4.881900 3.961180 5.185645 37 H 6.628526 9.737276 9.759488 5.031791 7.666549 38 H 4.579125 11.773747 11.294586 6.817681 8.536231 39 H 2.673652 14.053053 13.175903 8.984060 9.948046 40 H 2.673777 13.254267 11.197507 8.602758 8.203710 41 H 4.593515 10.782077 8.886667 6.279520 6.401766 42 H 11.051312 5.198694 2.576448 4.789678 6.249205 43 H 11.275263 4.796741 3.545889 4.768790 7.314062 36 37 38 39 40 36 H 0.000000 37 H 5.545775 0.000000 38 H 6.632896 2.243256 0.000000 39 H 8.332680 4.693724 2.450778 0.000000 40 H 6.516191 6.336689 4.950898 4.297963 0.000000 41 H 4.100419 4.790012 4.289950 4.949493 2.475291 42 H 2.495189 7.476646 8.879894 10.715775 8.890971 43 H 3.194733 6.906558 8.547532 10.576068 9.401227 41 42 43 41 H 0.000000 42 H 6.540516 0.000000 43 H 7.017538 1.774680 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202900 0.0637783 0.0616359 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4575056107 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000183 -0.000145 0.000091 Rot= 1.000000 0.000002 -0.000005 -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= 35831808. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 209. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2064 295. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 209. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2248 207. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945784 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 -0.000002621 0.000015580 -0.000002644 2 9 0.000024370 0.000020548 0.000003499 3 9 0.000023449 0.000003617 -0.000011501 4 8 -0.000004810 0.000014842 0.000022227 5 1 0.000006163 0.000000269 -0.000013402 6 7 -0.000009352 0.000001134 0.000046389 7 7 0.000000019 -0.000020667 -0.000000245 8 7 -0.000010279 0.000003930 0.000027800 9 7 0.000003142 0.000001504 -0.000009138 10 7 -0.000010365 0.000014989 0.000034520 11 6 0.000008770 0.000016656 -0.000017072 12 6 0.000017723 0.000007013 -0.000059718 13 6 0.000020314 0.000002796 -0.000005562 14 6 -0.000026572 -0.000023540 0.000007602 15 6 0.000014858 0.000010647 -0.000029215 16 6 0.000005603 -0.000012047 0.000001971 17 6 -0.000035980 -0.000014799 -0.000000205 18 6 0.000008741 0.000006783 -0.000002772 19 6 0.000006116 0.000007848 0.000008777 20 6 -0.000029466 -0.000020250 0.000016477 21 6 0.000007599 0.000009055 0.000000967 22 6 0.000006277 0.000003904 -0.000001861 23 6 -0.000004176 -0.000017979 0.000008869 24 6 -0.000005342 -0.000004724 -0.000002857 25 6 -0.000004383 -0.000015191 -0.000000784 26 6 -0.000010079 -0.000001628 0.000012478 27 6 0.000000578 -0.000016284 -0.000014401 28 6 0.000002384 0.000011948 0.000001009 29 6 0.000003017 -0.000012205 -0.000015499 30 6 0.000007809 0.000030807 0.000015206 31 6 0.000008677 -0.000018869 -0.000036058 32 1 -0.000001573 -0.000002010 0.000005495 33 1 0.000001768 -0.000002323 0.000002825 34 1 0.000002179 0.000004010 0.000000667 35 1 -0.000005516 -0.000003226 -0.000004226 36 1 -0.000002991 -0.000005694 0.000004844 37 1 -0.000000759 0.000003833 0.000005583 38 1 -0.000002939 0.000001780 -0.000002559 39 1 -0.000002506 -0.000000547 0.000000308 40 1 0.000000814 0.000003109 0.000001099 41 1 -0.000002324 -0.000004145 0.000001535 42 1 0.000000936 -0.000001924 -0.000000913 43 1 -0.000009273 0.000001450 0.000000484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059718 RMS 0.000013860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039153 RMS 0.000006763 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= -4.91D-08 DEPred=-5.35D-08 R= 9.16D-01 Trust test= 9.16D-01 RLast= 2.47D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00157 0.00381 0.00794 0.01074 0.01163 Eigenvalues --- 0.01448 0.01476 0.01568 0.01695 0.01803 Eigenvalues --- 0.01812 0.01847 0.01942 0.02061 0.02110 Eigenvalues --- 0.02118 0.02124 0.02171 0.02177 0.02207 Eigenvalues --- 0.02209 0.02230 0.02235 0.02239 0.02331 Eigenvalues --- 0.02387 0.02419 0.02494 0.02511 0.02536 Eigenvalues --- 0.02607 0.02921 0.03219 0.03415 0.03910 Eigenvalues --- 0.04742 0.05459 0.05559 0.05841 0.06523 Eigenvalues --- 0.08557 0.08959 0.09260 0.11034 0.12540 Eigenvalues --- 0.13087 0.15738 0.15855 0.15941 0.15994 Eigenvalues --- 0.16000 0.16000 0.16007 0.16082 0.16210 Eigenvalues --- 0.16737 0.17764 0.17889 0.20390 0.21097 Eigenvalues --- 0.22021 0.22765 0.22917 0.23180 0.23380 Eigenvalues --- 0.23865 0.24154 0.24353 0.24642 0.24899 Eigenvalues --- 0.24995 0.25023 0.25688 0.25957 0.27414 Eigenvalues --- 0.29590 0.30297 0.31082 0.31254 0.32534 Eigenvalues --- 0.33194 0.33288 0.34524 0.34941 0.34999 Eigenvalues --- 0.35239 0.35281 0.35387 0.35448 0.35473 Eigenvalues --- 0.35487 0.35539 0.35685 0.35789 0.35822 Eigenvalues --- 0.35959 0.36065 0.36244 0.40371 0.42160 Eigenvalues --- 0.42750 0.43729 0.44092 0.46009 0.46529 Eigenvalues --- 0.47019 0.47730 0.48083 0.49078 0.49776 Eigenvalues --- 0.50221 0.51306 0.52252 0.53106 0.53769 Eigenvalues --- 0.55511 0.55813 0.56408 0.58809 0.60521 Eigenvalues --- 0.64279 0.65153 1.50164 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-5.62628135D-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: 1.78561 -0.58652 -0.28117 -0.01839 0.10956 RFO-DIIS coefs: -0.00909 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00071277 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00005 0.00002 -0.00003 3.29528 R2 3.24081 0.00000 0.00003 -0.00001 0.00002 3.24083 R3 2.54111 -0.00003 0.00001 -0.00003 -0.00003 2.54108 R4 2.55787 0.00003 -0.00002 0.00004 0.00002 2.55789 R5 1.85480 0.00001 0.00008 -0.00003 0.00005 1.85484 R6 2.60612 -0.00002 -0.00007 0.00002 -0.00006 2.60606 R7 2.55827 -0.00001 -0.00007 0.00003 -0.00004 2.55823 R8 2.49699 -0.00004 -0.00003 -0.00003 -0.00006 2.49693 R9 2.56050 0.00001 0.00002 0.00000 0.00002 2.56052 R10 2.49262 0.00000 0.00004 -0.00002 0.00002 2.49264 R11 2.53136 0.00003 0.00004 0.00001 0.00005 2.53141 R12 2.74703 -0.00000 0.00001 -0.00003 -0.00002 2.74701 R13 2.45495 -0.00000 -0.00000 0.00000 -0.00000 2.45494 R14 2.60337 0.00001 -0.00003 0.00004 0.00000 2.60337 R15 2.18738 0.00004 -0.00009 0.00007 -0.00002 2.18736 R16 2.04202 -0.00000 0.00000 -0.00001 -0.00000 2.04202 R17 2.04070 -0.00000 -0.00000 0.00000 -0.00000 2.04070 R18 2.86517 0.00002 0.00001 0.00001 0.00002 2.86519 R19 2.05060 -0.00000 0.00000 -0.00001 -0.00000 2.05060 R20 2.06494 -0.00001 0.00001 -0.00001 -0.00000 2.06494 R21 2.96330 -0.00000 0.00014 -0.00009 0.00004 2.96335 R22 2.77289 -0.00001 0.00001 -0.00002 -0.00001 2.77288 R23 2.79367 0.00000 0.00002 0.00001 0.00003 2.79369 R24 2.77558 -0.00001 -0.00003 -0.00001 -0.00004 2.77554 R25 2.98638 0.00001 -0.00000 0.00002 0.00002 2.98639 R26 2.54024 0.00001 0.00001 0.00000 0.00001 2.54025 R27 2.04345 -0.00000 -0.00001 0.00000 -0.00001 2.04344 R28 2.73271 0.00000 -0.00005 0.00005 -0.00000 2.73271 R29 2.54932 0.00000 0.00001 -0.00002 -0.00000 2.54932 R30 2.05726 0.00000 0.00001 -0.00001 0.00000 2.05727 R31 2.51990 0.00000 0.00005 -0.00003 0.00001 2.51991 R32 2.79170 -0.00000 -0.00000 -0.00000 -0.00000 2.79170 R33 2.04991 -0.00000 0.00000 -0.00001 -0.00000 2.04990 R34 2.57992 -0.00000 0.00001 -0.00001 0.00000 2.57993 R35 2.04003 -0.00000 0.00000 -0.00000 0.00000 2.04003 R36 2.78656 -0.00000 0.00001 -0.00001 -0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64298 0.00002 0.00000 0.00002 0.00002 2.64301 R39 2.61410 -0.00002 -0.00002 -0.00000 -0.00002 2.61408 R40 2.04781 -0.00000 0.00001 -0.00001 0.00000 2.04781 R41 2.64278 0.00001 0.00000 0.00001 0.00002 2.64279 R42 2.04792 0.00000 0.00001 -0.00001 0.00001 2.04793 R43 2.64082 0.00000 -0.00001 0.00001 -0.00000 2.64081 R44 2.70928 -0.00000 0.00002 -0.00002 0.00000 2.70928 R45 2.61594 -0.00002 -0.00001 -0.00001 -0.00002 2.61592 R46 2.04817 0.00000 0.00002 -0.00001 0.00001 2.04818 R47 2.04567 -0.00000 0.00000 -0.00001 -0.00001 2.04567 A1 1.55361 0.00001 -0.00001 0.00004 0.00003 1.55363 A2 1.86984 -0.00001 0.00001 -0.00003 -0.00002 1.86982 A3 1.79674 0.00002 0.00004 0.00000 0.00004 1.79678 A4 1.79617 -0.00001 0.00001 -0.00003 -0.00003 1.79614 A5 1.90789 -0.00001 -0.00003 0.00004 0.00000 1.90790 A6 2.09493 -0.00000 0.00003 -0.00006 -0.00003 2.09491 A7 2.28024 0.00001 -0.00000 0.00002 0.00002 2.28026 A8 1.95486 0.00000 -0.00000 0.00000 0.00000 1.95486 A9 1.99789 0.00000 -0.00001 0.00002 0.00001 1.99790 A10 2.15936 0.00001 0.00001 0.00002 0.00003 2.15938 A11 2.12594 -0.00001 0.00000 -0.00004 -0.00004 2.12590 A12 1.92605 -0.00001 0.00000 -0.00002 -0.00002 1.92603 A13 2.21197 0.00000 -0.00007 0.00006 -0.00000 2.21196 A14 2.14516 0.00000 0.00007 -0.00004 0.00003 2.14519 A15 1.93103 0.00000 0.00006 -0.00006 -0.00001 1.93102 A16 1.88967 -0.00000 -0.00002 0.00001 -0.00001 1.88967 A17 1.90187 0.00000 -0.00002 0.00002 0.00000 1.90187 A18 1.96154 0.00000 -0.00001 0.00002 0.00001 1.96155 A19 1.87392 -0.00000 -0.00001 -0.00001 -0.00002 1.87390 A20 1.90502 0.00000 -0.00000 0.00002 0.00002 1.90504 A21 1.97110 0.00001 0.00003 -0.00001 0.00003 1.97113 A22 2.00500 -0.00000 0.00001 0.00001 0.00002 2.00501 A23 2.00658 -0.00000 -0.00003 0.00001 -0.00002 2.00656 A24 2.12707 -0.00000 0.00002 -0.00002 0.00000 2.12707 A25 2.10837 -0.00000 -0.00003 -0.00001 -0.00004 2.10832 A26 2.03157 -0.00000 -0.00006 0.00006 0.00000 2.03157 A27 2.15117 0.00000 0.00007 -0.00004 0.00004 2.15121 A28 1.94698 0.00000 0.00003 -0.00002 0.00001 1.94699 A29 2.08082 -0.00000 0.00000 -0.00002 -0.00002 2.08080 A30 2.10306 0.00000 -0.00005 0.00002 -0.00003 2.10303 A31 2.10030 -0.00000 -0.00007 0.00003 -0.00005 2.10026 A32 2.08294 -0.00000 0.00004 -0.00002 0.00002 2.08296 A33 2.09985 0.00000 0.00003 -0.00000 0.00003 2.09988 A34 2.10740 0.00001 -0.00001 0.00004 0.00003 2.10743 A35 2.07248 -0.00001 -0.00008 0.00002 -0.00006 2.07242 A36 2.08696 -0.00000 0.00010 -0.00005 0.00005 2.08701 A37 2.03479 0.00000 0.00006 -0.00004 0.00002 2.03482 A38 2.06162 -0.00001 -0.00003 -0.00002 -0.00005 2.06157 A39 2.17190 0.00001 -0.00002 0.00006 0.00004 2.17194 A40 2.12804 -0.00000 -0.00007 0.00004 -0.00002 2.12802 A41 2.05344 -0.00000 0.00002 -0.00002 0.00000 2.05344 A42 2.11351 -0.00000 -0.00005 0.00002 -0.00002 2.11349 A43 2.10875 0.00001 0.00004 -0.00003 0.00001 2.10876 A44 2.18935 -0.00000 -0.00002 -0.00003 -0.00005 2.18930 A45 2.02620 0.00001 0.00002 0.00001 0.00003 2.02623 A46 2.14630 0.00000 0.00004 0.00001 0.00005 2.14635 A47 1.92972 0.00000 -0.00000 0.00005 0.00004 1.92976 A48 1.94090 -0.00000 -0.00004 0.00000 -0.00004 1.94087 A49 1.98898 -0.00001 0.00003 -0.00003 -0.00001 1.98897 A50 2.19486 -0.00000 0.00001 -0.00001 -0.00000 2.19486 A51 2.09906 0.00001 -0.00003 0.00004 0.00001 2.09906 A52 1.93386 -0.00001 -0.00001 -0.00003 -0.00004 1.93383 A53 2.10013 0.00001 0.00000 0.00004 0.00005 2.10017 A54 2.24918 -0.00000 0.00001 -0.00001 -0.00001 2.24917 A55 1.99341 0.00001 -0.00000 0.00002 0.00002 1.99343 A56 2.07772 0.00000 -0.00001 0.00001 0.00000 2.07772 A57 2.21206 -0.00001 0.00001 -0.00003 -0.00002 2.21204 A58 2.12020 -0.00001 0.00001 -0.00002 -0.00001 2.12019 A59 2.08868 0.00000 -0.00000 0.00000 -0.00000 2.08867 A60 2.07431 0.00000 -0.00000 0.00001 0.00001 2.07432 A61 2.10875 -0.00000 0.00000 -0.00001 -0.00000 2.10874 A62 2.10158 0.00000 -0.00002 0.00001 -0.00001 2.10156 A63 2.07286 0.00000 0.00002 0.00000 0.00002 2.07288 A64 2.09030 -0.00000 0.00002 -0.00001 0.00000 2.09031 A65 2.09873 0.00000 0.00002 -0.00000 0.00002 2.09875 A66 2.09415 0.00000 -0.00004 0.00002 -0.00002 2.09413 A67 2.09398 0.00000 -0.00004 0.00003 -0.00001 2.09397 A68 2.09393 -0.00000 0.00002 -0.00002 -0.00000 2.09393 A69 2.09527 0.00000 0.00002 -0.00001 0.00001 2.09528 A70 2.09017 0.00000 0.00004 -0.00002 0.00002 2.09019 A71 2.09372 -0.00000 -0.00004 0.00002 -0.00002 2.09370 A72 2.09930 -0.00000 -0.00000 0.00000 0.00000 2.09930 A73 2.10885 -0.00001 -0.00002 -0.00000 -0.00002 2.10883 A74 2.07650 0.00000 -0.00001 -0.00000 -0.00001 2.07649 A75 2.09783 0.00000 0.00003 0.00000 0.00003 2.09786 A76 3.14155 0.00000 -0.00014 0.00009 -0.00005 3.14150 A77 3.14180 0.00000 0.00011 -0.00016 -0.00006 3.14175 D1 0.00919 -0.00000 -0.00001 -0.00007 -0.00008 0.00911 D2 3.12509 -0.00000 0.00002 -0.00007 -0.00005 3.12504 D3 -0.00791 0.00000 0.00002 0.00007 0.00009 -0.00782 D4 3.13916 0.00000 0.00007 0.00006 0.00012 3.13928 D5 -0.81331 0.00000 0.00011 0.00007 0.00019 -0.81312 D6 1.73341 -0.00000 0.00022 0.00004 0.00026 1.73367 D7 2.95430 0.00000 0.00017 0.00008 0.00025 2.95455 D8 -0.00821 0.00000 -0.00014 0.00018 0.00003 -0.00818 D9 3.13396 0.00000 -0.00001 0.00004 0.00004 3.13400 D10 0.00774 -0.00000 0.00017 -0.00025 -0.00008 0.00767 D11 -3.13184 -0.00000 0.00001 -0.00003 -0.00002 -3.13186 D12 -0.00003 -0.00000 0.00006 -0.00013 -0.00007 -0.00010 D13 3.12657 -0.00000 -0.00028 0.00001 -0.00026 3.12631 D14 0.00521 0.00000 0.00006 -0.00003 0.00002 0.00524 D15 -3.13695 0.00000 -0.00008 0.00010 0.00002 -3.13693 D16 -0.00513 0.00000 -0.00015 0.00025 0.00010 -0.00504 D17 3.13454 0.00000 0.00001 0.00004 0.00004 3.13458 D18 -3.12962 0.00000 0.00023 0.00009 0.00032 -3.12930 D19 0.01005 0.00000 0.00038 -0.00012 0.00027 0.01032 D20 -0.87104 0.00000 0.00008 -0.00018 -0.00010 -0.87114 D21 -3.02775 -0.00000 0.00007 -0.00017 -0.00010 -3.02786 D22 1.18538 -0.00000 0.00009 -0.00021 -0.00012 1.18526 D23 2.25191 0.00000 -0.00033 -0.00000 -0.00034 2.25157 D24 0.09519 0.00000 -0.00035 0.00000 -0.00034 0.09485 D25 -1.97485 -0.00000 -0.00032 -0.00004 -0.00037 -1.97522 D26 -0.00777 0.00000 -0.00000 0.00005 0.00005 -0.00772 D27 -3.12522 0.00000 -0.00002 0.00005 0.00002 -3.12520 D28 0.00146 0.00000 0.00001 0.00000 0.00002 0.00148 D29 -3.14026 -0.00000 -0.00003 -0.00004 -0.00007 -3.14033 D30 1.15012 0.00000 -0.00013 0.00006 -0.00007 1.15005 D31 -1.34964 0.00000 -0.00024 0.00009 -0.00015 -1.34979 D32 -2.65814 -0.00000 -0.00019 0.00006 -0.00013 -2.65827 D33 -3.01837 0.00000 -0.00012 0.00005 -0.00007 -3.01844 D34 0.76505 0.00000 -0.00023 0.00008 -0.00015 0.76490 D35 -0.54345 -0.00000 -0.00018 0.00005 -0.00013 -0.54358 D36 -0.92332 0.00000 -0.00014 0.00008 -0.00006 -0.92338 D37 2.86010 0.00000 -0.00025 0.00011 -0.00014 2.85996 D38 1.55159 -0.00000 -0.00020 0.00008 -0.00012 1.55148 D39 -0.03827 0.00000 -0.00008 0.00008 -0.00001 -0.03827 D40 -2.56345 -0.00000 -0.00017 0.00007 -0.00010 -2.56355 D41 2.45013 0.00000 0.00003 0.00004 0.00008 2.45021 D42 -0.07505 -0.00000 -0.00005 0.00004 -0.00001 -0.07506 D43 0.10046 -0.00000 0.00007 -0.00001 0.00006 0.10052 D44 2.67395 -0.00000 -0.00002 -0.00005 -0.00008 2.67387 D45 -2.36189 -0.00000 0.00010 -0.00000 0.00010 -2.36179 D46 0.21159 -0.00000 0.00001 -0.00004 -0.00004 0.21156 D47 -2.85201 -0.00000 -0.00005 -0.00008 -0.00013 -2.85214 D48 0.30397 -0.00000 0.00000 -0.00010 -0.00010 0.30387 D49 -0.25703 0.00000 0.00005 -0.00009 -0.00004 -0.25707 D50 2.89895 0.00000 0.00010 -0.00011 -0.00001 2.89894 D51 2.32251 0.00000 -0.00001 -0.00010 -0.00011 2.32240 D52 -0.80470 0.00000 0.00005 -0.00013 -0.00008 -0.80477 D53 0.02957 0.00000 0.00003 0.00023 0.00026 0.02984 D54 3.04141 0.00000 0.00012 0.00007 0.00019 3.04160 D55 -2.52155 0.00000 -0.00002 0.00020 0.00018 -2.52137 D56 0.49029 0.00000 0.00007 0.00004 0.00011 0.49039 D57 1.19021 0.00000 0.00001 0.00023 0.00024 1.19045 D58 -2.08114 0.00000 0.00010 0.00007 0.00017 -2.08097 D59 -0.21529 0.00000 -0.00008 0.00015 0.00007 -0.21522 D60 -2.56698 -0.00000 -0.00005 0.00007 0.00002 -2.56696 D61 2.31341 0.00000 -0.00011 0.00011 0.00001 2.31342 D62 -0.03828 0.00000 -0.00008 0.00004 -0.00004 -0.03832 D63 3.13311 -0.00000 0.00005 -0.00007 -0.00002 3.13309 D64 -0.20416 0.00000 0.00005 0.00002 0.00007 -0.20408 D65 -0.02301 -0.00000 -0.00001 -0.00005 -0.00005 -0.02306 D66 2.92291 0.00000 -0.00000 0.00004 0.00004 2.92295 D67 -2.84914 0.00000 -0.00024 0.00018 -0.00006 -2.84920 D68 0.46855 -0.00000 -0.00030 0.00017 -0.00013 0.46842 D69 0.48421 -0.00000 -0.00025 0.00010 -0.00016 0.48405 D70 -2.48129 -0.00000 -0.00031 0.00008 -0.00023 -2.48151 D71 -0.25714 0.00000 0.00039 -0.00016 0.00023 -0.25691 D72 2.69599 0.00000 0.00044 -0.00015 0.00029 2.69628 D73 2.76765 -0.00000 -0.00019 -0.00009 -0.00028 2.76737 D74 -0.23970 -0.00000 -0.00029 0.00008 -0.00020 -0.23990 D75 -0.08971 -0.00000 -0.00030 -0.00021 -0.00050 -0.09021 D76 3.02470 -0.00000 -0.00027 -0.00020 -0.00047 3.02423 D77 1.24938 -0.00001 -0.00021 -0.00026 -0.00048 1.24891 D78 -1.91940 -0.00001 -0.00019 -0.00026 -0.00044 -1.91984 D79 -2.68644 -0.00000 -0.00022 -0.00017 -0.00039 -2.68683 D80 0.42797 -0.00000 -0.00020 -0.00016 -0.00036 0.42761 D81 0.00548 -0.00000 -0.00002 -0.00006 -0.00008 0.00540 D82 -3.13597 -0.00000 0.00002 -0.00001 0.00002 -3.13595 D83 3.14101 -0.00000 -0.00008 -0.00004 -0.00012 3.14089 D84 -0.00044 -0.00000 -0.00003 0.00001 -0.00002 -0.00046 D85 -3.13379 -0.00000 -0.00052 -0.00016 -0.00069 -3.13447 D86 0.00784 -0.00000 -0.00054 -0.00016 -0.00069 0.00714 D87 0.00765 -0.00001 -0.00057 -0.00022 -0.00079 0.00686 D88 -3.13391 -0.00001 -0.00058 -0.00021 -0.00079 -3.13470 D89 -3.14097 -0.00000 -0.00005 -0.00000 -0.00006 -3.14103 D90 0.00131 -0.00000 -0.00008 -0.00002 -0.00010 0.00121 D91 0.00059 -0.00000 -0.00004 -0.00001 -0.00005 0.00054 D92 -3.14031 -0.00000 -0.00007 -0.00003 -0.00010 -3.14041 D93 3.14132 0.00000 0.00004 0.00000 0.00005 3.14137 D94 -0.00030 0.00000 0.00004 0.00000 0.00004 -0.00026 D95 -0.00024 0.00000 0.00003 0.00001 0.00004 -0.00020 D96 3.14133 0.00000 0.00003 0.00001 0.00004 3.14136 D97 -0.00048 0.00000 0.00002 0.00000 0.00002 -0.00045 D98 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D99 3.14044 0.00000 0.00005 0.00002 0.00007 3.14051 D100 -0.00076 0.00000 0.00003 0.00001 0.00005 -0.00072 D101 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 D102 -3.14128 0.00000 0.00000 0.00001 0.00001 -3.14127 D103 3.14121 0.00000 0.00003 0.00001 0.00004 3.14125 D104 -0.00008 0.00000 0.00002 0.00001 0.00004 -0.00004 D105 0.00034 -0.00000 -0.00002 -0.00001 -0.00002 0.00032 D106 -3.14147 -0.00000 -0.00002 -0.00000 -0.00002 -3.14149 D107 -3.14156 -0.00000 -0.00001 -0.00001 -0.00002 -3.14158 D108 -0.00019 -0.00000 -0.00001 -0.00001 -0.00002 -0.00020 D109 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D110 3.14140 0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14159 -0.00000 -0.00001 -0.00000 -0.00001 3.14158 D112 0.00003 0.00000 -0.00000 -0.00000 -0.00001 0.00002 Item Value Threshold Converged? Maximum Force 0.000039 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.003604 0.000006 NO RMS Displacement 0.000713 0.000004 NO Predicted change in Energy=-2.769539D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732576 5.275709 7.318914 2 9 0 -1.123214 7.883117 3.772670 3 9 0 3.837273 9.717915 3.963131 4 8 0 3.137554 5.677023 4.876863 5 1 0 3.374243 5.429543 3.956997 6 7 0 5.317293 7.406312 0.969171 7 7 0 4.493148 6.001436 2.518052 8 7 0 4.996561 7.111606 3.109692 9 7 0 2.017571 7.546728 8.472001 10 7 0 -0.451193 9.375003 15.436204 11 6 0 4.705880 6.228379 1.236205 12 6 0 5.478126 7.935148 2.169317 13 6 0 4.934255 7.257687 4.554644 14 6 0 3.530471 6.986295 5.059209 15 6 0 2.381942 8.045044 4.921435 16 6 0 1.045149 7.522414 4.567333 17 6 0 0.092399 8.351160 4.106421 18 6 0 0.286578 9.781410 4.194988 19 6 0 1.562529 10.219300 4.184105 20 6 0 2.592238 9.396395 4.385842 21 6 0 3.040664 7.614023 6.291746 22 6 0 2.290945 6.927085 7.363412 23 6 0 1.089570 5.481725 8.895377 24 6 0 1.333379 6.743063 9.357389 25 6 0 0.942579 7.293081 10.668555 26 6 0 0.253948 6.519436 11.609665 27 6 0 -0.106658 7.049461 12.835465 28 6 0 0.219639 8.374349 13.142097 29 6 0 0.907580 9.157375 12.211240 30 6 0 1.263033 8.616598 10.987531 31 6 0 -0.151571 8.928082 14.411366 32 1 0 4.409912 5.520109 0.475657 33 1 0 5.926056 8.890419 2.399487 34 1 0 0.836988 6.469057 4.695449 35 1 0 -0.575584 10.402589 4.431614 36 1 0 3.648804 8.418251 6.691859 37 1 0 0.578902 4.667269 9.386581 38 1 0 -0.006143 5.490770 11.389413 39 1 0 -0.639865 6.442003 13.557356 40 1 0 1.160414 10.184111 12.449188 41 1 0 1.795884 9.216798 10.261114 42 1 0 5.280293 8.253677 4.811105 43 1 0 5.594849 6.519046 5.015141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246900 0.000000 3 F 5.951825 5.292372 0.000000 4 O 2.845809 4.923437 4.201586 0.000000 5 H 3.744492 5.126512 4.313302 0.981540 0.000000 6 N 7.596638 7.040390 4.061744 4.797058 4.075558 7 N 5.585312 6.054611 4.041119 2.739867 1.910386 8 N 5.633974 6.203743 2.977441 2.938849 2.485796 9 N 2.562881 5.662279 5.324967 4.204185 5.168006 10 N 9.352190 11.777749 12.253160 11.749632 12.726854 11 C 6.837211 6.568878 4.513033 4.002253 3.132747 12 C 6.900733 6.793463 3.014701 4.231810 3.728295 13 C 4.671207 6.139673 2.757895 2.414634 2.476476 14 C 3.356307 4.910831 2.959267 1.379068 1.913833 15 C 3.720053 3.692154 2.415540 2.486053 2.958995 16 C 3.618209 2.337391 3.602949 2.807032 3.190187 17 C 4.740115 1.344682 3.989065 4.125234 4.396439 18 C 5.670200 2.401954 3.558824 5.043710 5.341261 19 C 5.856196 3.583329 2.339802 4.857251 5.125979 20 C 5.130495 4.058396 1.353578 3.791068 4.065877 21 C 2.869473 4.874017 3.237808 2.400677 3.214698 22 C 1.743788 5.046178 4.662808 2.909007 3.875542 23 C 1.714973 6.074967 7.058486 4.514513 5.441511 24 C 2.543201 6.206743 6.649605 4.946373 5.920700 25 C 3.989234 7.222803 7.695569 6.401036 7.377722 26 C 4.705714 8.073084 9.029949 7.372616 8.335912 27 C 6.079582 9.157654 10.069437 8.703324 9.673055 28 C 6.767570 9.477907 9.957201 9.170817 10.148372 29 C 6.299429 8.772532 8.770895 8.418950 9.386888 30 C 4.984051 7.634552 7.561865 7.035282 8.002683 31 C 8.197116 10.733960 11.211616 10.596909 11.574323 32 H 7.352417 6.860729 5.487438 4.584118 3.633256 33 H 7.406225 7.252069 2.737288 4.923317 4.573320 34 H 3.018066 2.587176 4.482530 2.439842 2.839642 35 H 6.320522 2.661173 4.490163 6.026326 6.368484 36 H 3.733724 5.619625 3.028300 3.327149 4.060447 37 H 2.444670 6.689909 8.095667 5.282411 6.154297 38 H 4.431519 8.061385 9.369646 7.234005 8.165265 39 H 6.775462 9.902046 11.082668 9.497634 10.454904 40 H 7.123166 9.262370 8.910448 9.031225 9.981195 41 H 4.918611 7.238767 6.639502 6.581812 7.521729 42 H 5.267228 6.497736 2.223817 3.351835 3.512586 43 H 4.665877 6.966835 3.798494 2.601235 2.690311 6 7 8 9 10 6 N 0.000000 7 N 2.247649 0.000000 8 N 2.184388 1.354969 0.000000 9 N 8.197581 6.630680 6.149640 0.000000 10 N 15.698606 14.237490 13.665427 7.611670 0.000000 11 C 1.353758 1.319048 2.091539 7.830823 15.431676 12 C 1.321320 2.197963 1.339564 7.200704 14.602750 13 C 3.608938 2.433198 1.453654 4.892471 12.324546 14 C 4.483030 2.890359 2.442487 3.774930 11.368448 15 C 4.964339 3.796021 3.315110 3.603831 10.970680 16 C 5.586722 4.289711 4.231683 4.024006 11.126701 17 C 6.167220 5.235525 5.155655 4.838563 11.388930 18 C 6.430792 5.898776 5.521745 5.126694 11.272729 19 C 5.687438 5.399503 4.754440 5.073042 11.462009 20 C 4.802082 4.315999 3.553814 4.521969 11.461825 21 C 5.792754 4.353265 3.768744 2.409306 9.945613 22 C 7.090470 5.402225 5.044655 1.299100 8.870265 23 C 9.187079 7.247394 7.169047 2.303187 7.766209 24 C 9.309870 7.570382 7.251790 1.377646 6.860306 25 C 10.640912 8.983629 8.579285 2.458617 5.385859 26 C 11.817112 10.044729 9.751543 3.743078 4.826374 27 C 13.052032 11.344849 10.983505 4.878467 3.505809 28 C 13.232660 11.694611 11.183142 5.072210 2.591188 29 C 12.202291 10.806208 10.185436 4.219973 3.506283 30 C 10.875172 9.434235 8.846727 2.835814 4.827468 31 C 14.591671 13.099221 12.551123 6.472200 1.157500 32 H 2.150502 2.099996 3.132916 8.589063 16.195942 33 H 2.149179 3.226997 2.128974 7.345555 14.521024 34 H 5.902265 4.281032 4.497727 4.100914 11.201239 35 H 7.462720 6.980252 6.605063 5.586155 11.053163 36 H 6.046242 4.896384 4.044218 2.566978 9.705098 37 H 10.040295 8.017358 8.055423 3.346268 7.734455 38 H 11.857053 9.960193 9.808564 4.102886 5.626887 39 H 13.959944 12.182289 11.889969 5.843220 3.488289 40 H 12.521446 11.279599 10.553791 4.848559 3.489155 41 H 10.100416 8.807315 8.112892 2.457480 5.644107 42 H 3.934445 3.309121 2.068729 4.954522 12.124357 43 H 4.151404 2.777971 2.083221 5.079658 12.381828 11 12 13 14 15 11 C 0.000000 12 C 2.092874 0.000000 13 C 3.481906 2.538609 0.000000 14 C 4.070796 3.611808 1.516195 0.000000 15 C 4.720369 4.143982 2.696066 1.568136 0.000000 16 C 5.115847 5.056888 3.898126 2.589631 1.478359 17 C 5.833399 5.738597 4.983991 3.819818 2.449483 18 C 6.395988 5.870622 5.300891 4.368340 2.816602 19 C 5.873518 4.960707 4.502998 3.884704 2.437720 20 C 4.942066 3.921297 3.176100 2.672506 1.468753 21 C 5.500132 4.799872 2.594261 1.467345 1.580331 22 C 6.622896 6.176806 3.871119 2.617113 2.687259 23 C 8.502829 8.397535 6.064454 4.789354 4.902350 24 C 8.808649 8.382624 6.024741 4.833294 4.740498 25 C 10.211036 9.655076 7.301687 6.185149 5.972152 26 C 11.292169 10.881932 8.498448 7.339076 7.182496 27 C 12.584813 12.072323 9.696708 8.585037 8.355608 28 C 12.902782 12.175651 9.859963 8.844285 8.506660 29 C 11.977374 11.100628 8.856996 7.921154 7.520124 30 C 10.613441 9.797565 7.530375 6.553180 6.194848 31 C 14.299234 13.511002 11.216542 10.236738 9.861908 32 H 1.080591 3.137193 4.464555 4.892042 5.500265 33 H 3.150954 1.079890 2.879963 4.054459 4.431211 34 H 5.195442 5.483697 4.174849 2.766714 2.218487 35 H 7.451747 6.917634 6.345383 5.378163 3.813778 36 H 5.973032 4.902366 2.750815 2.174867 2.208760 37 H 9.268098 9.315060 7.001927 5.728507 5.881993 38 H 11.217613 11.002834 8.616472 7.403763 7.352686 39 H 13.432549 13.013329 10.620027 9.481902 9.288713 40 H 12.407624 11.374367 9.226573 8.393747 7.920530 41 H 9.942218 8.982133 6.800830 5.919776 5.498058 42 H 4.148698 2.668266 1.085132 2.174784 2.907944 43 H 3.892956 3.180831 1.092717 2.117054 3.558120 16 17 18 19 20 16 C 0.000000 17 C 1.344245 0.000000 18 C 2.411874 1.446086 0.000000 19 C 2.772677 2.378501 1.349044 0.000000 20 C 2.436848 2.723929 2.345364 1.333480 0.000000 21 C 2.638953 3.743165 4.083988 3.662581 2.647718 22 C 3.118410 4.179663 4.712067 4.634356 3.879973 23 C 4.785221 5.671164 6.420728 6.698088 6.157805 24 C 4.861594 5.630157 6.080932 6.236954 5.774182 25 C 6.106392 6.701040 6.966290 7.141091 6.827722 26 C 7.157262 7.725282 8.100554 8.398828 8.119613 27 C 8.361360 8.827811 9.070614 9.363765 9.175417 28 C 8.656433 9.036601 9.057321 9.244069 9.129392 29 C 7.818013 8.185511 8.064451 8.123517 8.008249 30 C 6.516414 6.985021 6.960524 6.996067 6.779172 31 C 10.015639 10.323965 10.261312 10.449988 10.404755 32 H 5.663274 6.311753 6.999572 6.628920 5.798197 33 H 5.513098 6.102130 5.985099 4.898076 3.913561 34 H 1.081344 2.108003 3.394863 3.853855 3.427253 35 H 3.307659 2.181814 1.088659 2.160182 3.324097 36 H 3.477808 4.397387 4.404218 3.726278 2.718605 37 H 5.620889 6.456611 7.293322 7.671918 7.171161 38 H 7.195384 7.825184 8.381827 8.759919 8.429442 39 H 9.210161 9.669605 9.983180 10.342937 10.163247 40 H 8.319949 8.608259 8.310089 8.274934 8.227282 41 H 5.987794 6.444489 6.276519 6.163563 5.931717 42 H 4.304720 5.236443 5.258399 4.251890 2.951659 43 H 4.680496 5.870210 6.284378 5.535530 4.206046 21 22 23 24 25 21 C 0.000000 22 C 1.477304 0.000000 23 C 3.890032 2.424723 0.000000 24 C 3.615461 2.219627 1.365238 0.000000 25 C 4.864301 3.588317 2.539051 1.474585 0.000000 26 C 6.102800 4.727177 3.023652 2.507574 1.399438 27 C 7.283174 5.975520 4.406025 3.776850 2.419865 28 C 7.447387 6.306987 5.211400 4.269136 2.794671 29 C 6.478610 5.512652 4.953632 3.762269 2.420060 30 C 5.120109 4.128595 3.772881 2.484440 1.398618 31 C 8.823000 7.722923 6.621476 5.702812 4.228359 32 H 6.331368 7.342396 9.050847 9.478705 10.911508 33 H 5.010425 6.458271 8.786773 8.609078 9.785909 34 H 2.952168 3.072752 4.321807 4.696293 6.030602 35 H 4.930867 5.375087 6.849294 6.426471 7.132552 36 H 1.084762 2.125639 4.475305 3.908004 4.940018 37 H 4.931697 3.482969 1.079538 2.208848 2.944590 38 H 6.306935 4.852659 2.724130 2.737093 2.160563 39 H 8.228548 6.869490 5.064300 4.650167 3.402004 40 H 6.932155 6.144220 5.894661 4.629249 3.402375 41 H 4.458054 3.726198 4.039169 2.673947 2.143554 42 H 2.759963 4.148532 6.475118 6.207156 7.351750 43 H 3.058195 4.073898 6.035710 6.088138 7.362325 26 27 28 29 30 26 C 0.000000 27 C 1.383311 0.000000 28 C 2.406289 1.398506 0.000000 29 C 2.783496 2.421082 1.397458 0.000000 30 C 2.409023 2.783313 2.406140 1.384287 0.000000 31 C 3.716927 2.452488 1.433688 2.452536 3.717630 32 H 11.926309 13.247762 13.643452 12.775756 11.401342 33 H 11.073471 12.193949 12.175105 11.023922 9.776158 34 H 6.938938 8.215059 8.680847 7.982427 6.662112 35 H 8.203135 9.060247 8.978789 8.017039 7.039200 36 H 6.270196 7.329459 7.305249 6.206785 4.917727 37 H 2.911738 4.247308 5.289178 5.314863 4.316048 38 H 1.083657 2.128541 3.381997 3.867076 3.397516 39 H 2.144387 1.083717 2.155260 3.402919 3.867026 40 H 3.867340 3.403044 2.154163 1.083850 2.145709 41 H 3.387022 3.865785 3.390328 2.143736 1.082520 42 H 8.630884 9.739596 9.748343 8.642874 7.376877 43 H 8.486046 9.692574 9.918792 8.984158 7.670319 31 32 33 34 35 31 C 0.000000 32 H 15.054083 0.000000 33 H 13.461954 4.166390 0.000000 34 H 10.070903 5.610075 6.085479 0.000000 35 H 10.097000 8.021433 6.977645 4.187797 0.000000 36 H 8.619371 6.900702 4.881934 3.961227 5.185727 37 H 6.628467 9.736969 9.759434 5.031876 7.666710 38 H 4.579133 11.773380 11.294572 6.817409 8.535877 39 H 2.673641 14.052793 13.175891 8.984165 9.948344 40 H 2.673772 13.254343 11.197387 8.603877 8.206273 41 H 4.593531 10.782107 8.886508 6.280620 6.404143 42 H 11.051017 5.198661 2.576500 4.789697 6.249251 43 H 11.274477 4.796756 3.546090 4.768851 7.314140 36 37 38 39 40 36 H 0.000000 37 H 5.545782 0.000000 38 H 6.632932 2.243160 0.000000 39 H 8.332664 4.693659 2.450801 0.000000 40 H 6.515917 6.336660 4.950901 4.297955 0.000000 41 H 4.100070 4.789996 4.289946 4.949502 2.475315 42 H 2.495211 7.476656 8.879988 10.715752 8.890460 43 H 3.194597 6.906395 8.547502 10.575775 9.400104 41 42 43 41 H 0.000000 42 H 6.539978 0.000000 43 H 7.016426 1.774688 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202655 0.0637761 0.0616357 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4493867426 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000117 -0.000049 0.000008 Rot= 1.000000 0.000001 -0.000007 -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= 35790348. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2301. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2629 2454. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2301. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2755 1335. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945788 A.U. after 7 cycles NFock= 7 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 0.000000144 -0.000002209 0.000005249 2 9 0.000015071 0.000011236 0.000002757 3 9 0.000017285 0.000002526 -0.000005072 4 8 -0.000001416 -0.000001472 -0.000006031 5 1 -0.000001917 0.000000559 0.000001971 6 7 0.000006888 0.000000438 0.000013387 7 7 0.000001326 0.000003849 -0.000008025 8 7 0.000000332 0.000006915 0.000016868 9 7 0.000003144 0.000003234 -0.000002022 10 7 -0.000013478 0.000024935 0.000055559 11 6 -0.000002975 -0.000006439 -0.000007836 12 6 -0.000002746 0.000002146 -0.000024438 13 6 0.000017435 0.000000201 -0.000004881 14 6 -0.000018148 0.000001847 0.000015955 15 6 0.000013170 -0.000006053 -0.000023023 16 6 0.000005014 0.000006033 0.000002124 17 6 -0.000023221 -0.000016362 -0.000005535 18 6 0.000006336 0.000009322 0.000003709 19 6 0.000008953 0.000004685 0.000000017 20 6 -0.000023944 -0.000014373 0.000010054 21 6 0.000006496 0.000006331 0.000007514 22 6 -0.000000446 0.000006822 -0.000004774 23 6 -0.000005146 -0.000005790 -0.000003376 24 6 -0.000001083 -0.000005109 0.000001970 25 6 -0.000001747 -0.000006722 -0.000000440 26 6 -0.000006501 -0.000003877 0.000001909 27 6 -0.000003167 -0.000008145 0.000000622 28 6 0.000003521 0.000004879 -0.000000727 29 6 0.000003571 0.000001783 -0.000006188 30 6 0.000003915 0.000012697 0.000008357 31 6 0.000009457 -0.000030265 -0.000059640 32 1 -0.000000284 -0.000000605 0.000002486 33 1 -0.000000071 -0.000002697 0.000006067 34 1 0.000001572 0.000001283 -0.000000207 35 1 -0.000001904 -0.000002080 -0.000000526 36 1 -0.000003226 -0.000003216 0.000002841 37 1 -0.000000645 0.000003095 0.000001429 38 1 -0.000003104 0.000003135 -0.000000251 39 1 -0.000001167 -0.000000512 -0.000002057 40 1 0.000000538 -0.000000501 -0.000000302 41 1 -0.000001327 -0.000001815 0.000001664 42 1 0.000000058 -0.000001622 0.000001398 43 1 -0.000006562 0.000001914 0.000001448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059640 RMS 0.000010897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062428 RMS 0.000005406 Search for a local minimum. Step number 16 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -3.61D-08 DEPred=-2.77D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 2.28D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00154 0.00300 0.00669 0.01063 0.01137 Eigenvalues --- 0.01447 0.01522 0.01576 0.01709 0.01803 Eigenvalues --- 0.01812 0.01852 0.01965 0.02050 0.02107 Eigenvalues --- 0.02118 0.02126 0.02170 0.02177 0.02207 Eigenvalues --- 0.02209 0.02229 0.02235 0.02239 0.02333 Eigenvalues --- 0.02395 0.02469 0.02484 0.02512 0.02540 Eigenvalues --- 0.02639 0.02979 0.03319 0.03549 0.04571 Eigenvalues --- 0.04779 0.05478 0.05738 0.05945 0.06537 Eigenvalues --- 0.08672 0.09002 0.09244 0.10913 0.12668 Eigenvalues --- 0.13044 0.15390 0.15853 0.15977 0.15997 Eigenvalues --- 0.16000 0.16001 0.16008 0.16087 0.16207 Eigenvalues --- 0.16657 0.17705 0.17874 0.20343 0.21167 Eigenvalues --- 0.22031 0.22804 0.22947 0.23316 0.23495 Eigenvalues --- 0.23806 0.24119 0.24337 0.24699 0.24972 Eigenvalues --- 0.25001 0.25096 0.25641 0.25973 0.27556 Eigenvalues --- 0.29231 0.30289 0.30888 0.31283 0.32459 Eigenvalues --- 0.33270 0.33451 0.34447 0.34966 0.35001 Eigenvalues --- 0.35243 0.35291 0.35350 0.35395 0.35471 Eigenvalues --- 0.35477 0.35559 0.35665 0.35813 0.35909 Eigenvalues --- 0.35962 0.36157 0.36262 0.40389 0.42158 Eigenvalues --- 0.42747 0.43522 0.45933 0.46208 0.46649 Eigenvalues --- 0.46989 0.47425 0.48147 0.49159 0.49612 Eigenvalues --- 0.49967 0.50863 0.51946 0.52322 0.54261 Eigenvalues --- 0.54859 0.56044 0.56962 0.58708 0.61005 Eigenvalues --- 0.64925 0.65271 1.55515 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-3.91127887D-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: 1.65051 -0.31455 -0.33596 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00079092 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00001 -0.00004 0.00003 -0.00001 3.29527 R2 3.24083 -0.00000 0.00002 -0.00001 0.00001 3.24084 R3 2.54108 -0.00002 -0.00000 -0.00003 -0.00003 2.54105 R4 2.55789 0.00002 0.00000 0.00003 0.00003 2.55793 R5 1.85484 -0.00000 0.00004 -0.00001 0.00003 1.85487 R6 2.60606 0.00000 -0.00006 0.00003 -0.00004 2.60602 R7 2.55823 0.00000 -0.00004 0.00001 -0.00003 2.55820 R8 2.49693 -0.00001 -0.00004 -0.00000 -0.00004 2.49689 R9 2.56052 0.00000 0.00002 0.00000 0.00002 2.56054 R10 2.49264 -0.00000 0.00002 -0.00001 0.00001 2.49265 R11 2.53141 0.00001 0.00004 0.00000 0.00004 2.53145 R12 2.74701 0.00000 -0.00001 0.00001 0.00000 2.74701 R13 2.45494 0.00000 -0.00000 0.00000 -0.00000 2.45494 R14 2.60337 0.00001 -0.00001 0.00001 0.00001 2.60338 R15 2.18736 0.00006 -0.00004 0.00004 0.00001 2.18737 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86519 0.00001 0.00001 0.00004 0.00005 2.86524 R19 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R20 2.06494 -0.00001 0.00000 -0.00001 -0.00001 2.06492 R21 2.96335 -0.00001 0.00009 -0.00008 0.00001 2.96336 R22 2.77288 0.00000 -0.00001 0.00001 -0.00000 2.77288 R23 2.79369 -0.00000 0.00002 -0.00001 0.00000 2.79370 R24 2.77554 -0.00001 -0.00003 -0.00002 -0.00004 2.77550 R25 2.98639 0.00001 -0.00000 0.00004 0.00004 2.98643 R26 2.54025 0.00000 0.00001 0.00000 0.00001 2.54027 R27 2.04344 -0.00000 -0.00001 0.00000 -0.00001 2.04344 R28 2.73271 0.00001 -0.00002 0.00002 0.00000 2.73271 R29 2.54932 0.00000 0.00001 0.00000 0.00001 2.54933 R30 2.05727 0.00000 0.00000 0.00000 0.00001 2.05727 R31 2.51991 -0.00000 0.00002 -0.00001 0.00001 2.51992 R32 2.79170 0.00000 -0.00000 0.00000 0.00000 2.79170 R33 2.04990 -0.00000 0.00000 -0.00001 -0.00001 2.04990 R34 2.57993 -0.00000 0.00000 -0.00000 0.00000 2.57993 R35 2.04003 -0.00000 0.00000 -0.00000 -0.00000 2.04003 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64301 0.00001 0.00001 0.00002 0.00003 2.64303 R39 2.61408 -0.00001 -0.00002 -0.00000 -0.00002 2.61406 R40 2.04781 -0.00000 0.00001 -0.00001 -0.00000 2.04781 R41 2.64279 0.00001 0.00001 0.00001 0.00002 2.64281 R42 2.04793 -0.00000 0.00001 -0.00000 0.00000 2.04793 R43 2.64081 0.00000 -0.00001 0.00001 0.00000 2.64081 R44 2.70928 -0.00000 0.00001 -0.00001 -0.00000 2.70927 R45 2.61592 -0.00001 -0.00001 -0.00001 -0.00002 2.61590 R46 2.04818 0.00000 0.00001 -0.00000 0.00001 2.04819 R47 2.04567 -0.00000 -0.00000 -0.00000 -0.00001 2.04566 A1 1.55363 0.00000 0.00001 0.00000 0.00002 1.55365 A2 1.86982 0.00000 -0.00001 0.00002 0.00002 1.86983 A3 1.79678 0.00000 0.00003 -0.00001 0.00003 1.79680 A4 1.79614 0.00001 -0.00002 0.00003 0.00001 1.79616 A5 1.90790 -0.00001 0.00000 -0.00004 -0.00003 1.90786 A6 2.09491 0.00000 -0.00002 0.00001 -0.00001 2.09490 A7 2.28026 0.00001 0.00001 0.00003 0.00004 2.28030 A8 1.95486 -0.00000 -0.00000 0.00000 0.00000 1.95486 A9 1.99790 -0.00001 0.00001 -0.00002 -0.00001 1.99789 A10 2.15938 0.00001 0.00002 0.00001 0.00003 2.15942 A11 2.12590 0.00000 -0.00002 0.00000 -0.00002 2.12588 A12 1.92603 0.00000 -0.00002 0.00003 0.00001 1.92603 A13 2.21196 0.00000 -0.00002 0.00003 0.00001 2.21197 A14 2.14519 -0.00001 0.00004 -0.00005 -0.00001 2.14518 A15 1.93102 0.00000 0.00000 0.00003 0.00003 1.93105 A16 1.88967 -0.00000 -0.00001 0.00001 0.00000 1.88967 A17 1.90187 0.00000 -0.00001 0.00002 0.00001 1.90188 A18 1.96155 -0.00000 0.00001 -0.00001 0.00000 1.96155 A19 1.87390 -0.00000 -0.00001 -0.00004 -0.00005 1.87385 A20 1.90504 0.00000 0.00001 -0.00000 0.00001 1.90505 A21 1.97113 0.00000 0.00003 -0.00001 0.00002 1.97115 A22 2.00501 -0.00000 0.00001 -0.00003 -0.00002 2.00499 A23 2.00656 0.00000 -0.00003 0.00004 0.00001 2.00657 A24 2.12707 -0.00001 0.00002 -0.00003 -0.00001 2.12706 A25 2.10832 -0.00000 -0.00003 0.00001 -0.00002 2.10830 A26 2.03157 0.00000 -0.00002 0.00002 -0.00000 2.03157 A27 2.15121 -0.00000 0.00004 0.00002 0.00005 2.15126 A28 1.94699 0.00000 0.00002 -0.00001 0.00001 1.94700 A29 2.08080 0.00000 0.00000 -0.00002 -0.00002 2.08079 A30 2.10303 -0.00000 -0.00003 -0.00001 -0.00004 2.10299 A31 2.10026 0.00000 -0.00005 0.00002 -0.00003 2.10023 A32 2.08296 -0.00000 0.00003 -0.00002 0.00001 2.08296 A33 2.09988 0.00000 0.00002 -0.00000 0.00002 2.09990 A34 2.10743 0.00001 0.00001 0.00002 0.00003 2.10746 A35 2.07242 -0.00000 -0.00006 0.00001 -0.00005 2.07237 A36 2.08701 -0.00001 0.00006 -0.00004 0.00002 2.08703 A37 2.03482 0.00000 0.00003 -0.00000 0.00003 2.03485 A38 2.06157 -0.00001 -0.00004 -0.00002 -0.00006 2.06152 A39 2.17194 0.00000 0.00001 0.00002 0.00003 2.17197 A40 2.12802 -0.00000 -0.00004 -0.00001 -0.00005 2.12797 A41 2.05344 -0.00000 0.00001 -0.00000 0.00000 2.05345 A42 2.11349 -0.00000 -0.00003 0.00000 -0.00003 2.11346 A43 2.10876 0.00001 0.00002 0.00001 0.00003 2.10879 A44 2.18930 0.00000 -0.00004 0.00003 -0.00001 2.18929 A45 2.02623 0.00000 0.00001 0.00001 0.00003 2.02625 A46 2.14635 0.00000 0.00005 -0.00002 0.00003 2.14638 A47 1.92976 0.00000 0.00002 0.00002 0.00004 1.92980 A48 1.94087 -0.00000 -0.00004 -0.00001 -0.00004 1.94082 A49 1.98897 -0.00000 0.00000 -0.00001 -0.00001 1.98896 A50 2.19486 0.00000 0.00000 0.00001 0.00001 2.19487 A51 2.09906 0.00000 -0.00000 0.00000 0.00000 2.09907 A52 1.93383 -0.00000 -0.00003 0.00000 -0.00002 1.93380 A53 2.10017 0.00000 0.00002 0.00002 0.00004 2.10021 A54 2.24917 -0.00000 0.00000 -0.00002 -0.00002 2.24915 A55 1.99343 0.00000 0.00001 0.00000 0.00001 1.99345 A56 2.07772 0.00000 -0.00000 0.00000 0.00000 2.07772 A57 2.21204 -0.00000 -0.00001 -0.00001 -0.00002 2.21202 A58 2.12019 -0.00000 -0.00000 -0.00001 -0.00001 2.12018 A59 2.08867 0.00000 -0.00000 0.00000 -0.00000 2.08867 A60 2.07432 0.00000 0.00000 0.00001 0.00001 2.07433 A61 2.10874 -0.00000 -0.00000 -0.00001 -0.00001 2.10874 A62 2.10156 0.00000 -0.00002 0.00001 -0.00000 2.10156 A63 2.07288 -0.00000 0.00002 -0.00001 0.00001 2.07289 A64 2.09031 -0.00000 0.00001 -0.00001 -0.00000 2.09031 A65 2.09875 -0.00000 0.00001 -0.00001 0.00001 2.09876 A66 2.09413 0.00000 -0.00002 0.00002 -0.00001 2.09412 A67 2.09397 0.00001 -0.00002 0.00002 0.00000 2.09398 A68 2.09393 -0.00001 0.00000 -0.00001 -0.00001 2.09392 A69 2.09528 -0.00000 0.00001 -0.00001 0.00000 2.09528 A70 2.09019 -0.00000 0.00002 -0.00002 0.00000 2.09019 A71 2.09370 0.00000 -0.00002 0.00001 -0.00001 2.09369 A72 2.09930 0.00000 -0.00000 0.00000 0.00000 2.09930 A73 2.10883 -0.00000 -0.00002 0.00000 -0.00001 2.10882 A74 2.07649 0.00000 -0.00001 0.00000 -0.00001 2.07648 A75 2.09786 0.00000 0.00003 -0.00001 0.00002 2.09788 A76 3.14150 0.00001 -0.00007 0.00005 -0.00001 3.14148 A77 3.14175 0.00000 -0.00002 0.00011 0.00009 3.14183 D1 0.00911 0.00000 -0.00003 0.00010 0.00007 0.00918 D2 3.12504 0.00000 -0.00000 0.00005 0.00005 3.12508 D3 -0.00782 -0.00000 0.00004 -0.00011 -0.00007 -0.00789 D4 3.13928 -0.00000 0.00010 -0.00003 0.00007 3.13935 D5 -0.81312 0.00000 0.00022 -0.00006 0.00016 -0.81296 D6 1.73367 -0.00000 0.00030 -0.00016 0.00015 1.73382 D7 2.95455 0.00000 0.00027 -0.00012 0.00016 2.95471 D8 -0.00818 -0.00000 -0.00005 0.00000 -0.00005 -0.00823 D9 3.13400 -0.00000 0.00001 -0.00002 -0.00001 3.13400 D10 0.00767 0.00000 0.00005 0.00001 0.00006 0.00772 D11 -3.13186 -0.00000 -0.00002 -0.00001 -0.00003 -3.13189 D12 -0.00010 0.00000 0.00001 0.00001 0.00002 -0.00008 D13 3.12631 0.00000 -0.00028 0.00017 -0.00011 3.12620 D14 0.00524 0.00000 0.00003 -0.00001 0.00002 0.00526 D15 -3.13693 -0.00000 -0.00003 0.00001 -0.00002 -3.13695 D16 -0.00504 -0.00000 -0.00004 -0.00001 -0.00005 -0.00509 D17 3.13458 0.00000 0.00003 0.00000 0.00003 3.13461 D18 -3.12930 -0.00000 0.00029 -0.00020 0.00009 -3.12921 D19 0.01032 -0.00000 0.00035 -0.00018 0.00017 0.01049 D20 -0.87114 0.00000 -0.00008 -0.00004 -0.00012 -0.87126 D21 -3.02786 -0.00000 -0.00010 -0.00005 -0.00015 -3.02800 D22 1.18526 -0.00000 -0.00010 -0.00006 -0.00016 1.18510 D23 2.25157 0.00000 -0.00044 0.00016 -0.00028 2.25129 D24 0.09485 0.00000 -0.00045 0.00015 -0.00030 0.09455 D25 -1.97522 -0.00000 -0.00046 0.00014 -0.00031 -1.97553 D26 -0.00772 -0.00000 0.00001 -0.00007 -0.00005 -0.00777 D27 -3.12520 -0.00000 -0.00001 -0.00002 -0.00003 -3.12522 D28 0.00148 -0.00000 0.00001 -0.00002 -0.00000 0.00148 D29 -3.14033 -0.00000 -0.00005 0.00001 -0.00004 -3.14037 D30 1.15005 -0.00000 -0.00008 -0.00001 -0.00008 1.14997 D31 -1.34979 0.00000 -0.00017 0.00010 -0.00007 -1.34985 D32 -2.65827 0.00000 -0.00013 0.00007 -0.00007 -2.65834 D33 -3.01844 -0.00000 -0.00007 0.00002 -0.00006 -3.01850 D34 0.76490 0.00000 -0.00017 0.00013 -0.00004 0.76486 D35 -0.54358 0.00000 -0.00013 0.00009 -0.00004 -0.54362 D36 -0.92338 -0.00000 -0.00006 -0.00002 -0.00008 -0.92347 D37 2.85996 0.00000 -0.00016 0.00009 -0.00006 2.85989 D38 1.55148 -0.00000 -0.00012 0.00006 -0.00007 1.55141 D39 -0.03827 0.00000 -0.00006 0.00010 0.00004 -0.03823 D40 -2.56355 0.00000 -0.00011 0.00005 -0.00006 -2.56361 D41 2.45021 0.00000 0.00004 -0.00000 0.00004 2.45025 D42 -0.07506 -0.00000 -0.00001 -0.00006 -0.00007 -0.07513 D43 0.10052 -0.00000 0.00008 -0.00002 0.00006 0.10058 D44 2.67387 0.00000 -0.00005 0.00004 -0.00001 2.67386 D45 -2.36179 -0.00000 0.00012 -0.00008 0.00004 -2.36175 D46 0.21156 -0.00000 -0.00001 -0.00002 -0.00003 0.21153 D47 -2.85214 0.00000 -0.00005 -0.00007 -0.00011 -2.85226 D48 0.30387 0.00000 -0.00003 -0.00005 -0.00007 0.30380 D49 -0.25707 0.00000 0.00001 -0.00001 -0.00000 -0.25707 D50 2.89894 0.00000 0.00003 0.00001 0.00004 2.89898 D51 2.32240 -0.00000 -0.00002 -0.00008 -0.00010 2.32230 D52 -0.80477 -0.00000 0.00000 -0.00006 -0.00006 -0.80483 D53 0.02984 0.00000 0.00011 0.00000 0.00012 0.02995 D54 3.04160 0.00000 0.00010 0.00007 0.00016 3.04177 D55 -2.52137 0.00000 0.00008 -0.00006 0.00002 -2.52135 D56 0.49039 0.00000 0.00006 0.00000 0.00007 0.49046 D57 1.19045 0.00000 0.00009 0.00002 0.00011 1.19056 D58 -2.08097 0.00000 0.00007 0.00008 0.00015 -2.08082 D59 -0.21522 0.00000 0.00000 0.00003 0.00003 -0.21519 D60 -2.56696 0.00000 -0.00002 0.00004 0.00001 -2.56695 D61 2.31342 -0.00000 -0.00001 -0.00005 -0.00006 2.31336 D62 -0.03832 -0.00000 -0.00004 -0.00004 -0.00007 -0.03839 D63 3.13309 -0.00000 -0.00001 0.00002 0.00001 3.13310 D64 -0.20408 -0.00000 0.00005 -0.00003 0.00003 -0.20406 D65 -0.02306 -0.00000 -0.00003 -0.00000 -0.00003 -0.02310 D66 2.92295 -0.00000 0.00004 -0.00005 -0.00001 2.92294 D67 -2.84920 0.00000 -0.00010 0.00004 -0.00007 -2.84927 D68 0.46842 -0.00000 -0.00016 0.00004 -0.00013 0.46830 D69 0.48405 -0.00000 -0.00018 0.00008 -0.00009 0.48395 D70 -2.48151 -0.00000 -0.00024 0.00008 -0.00015 -2.48167 D71 -0.25691 -0.00000 0.00026 -0.00010 0.00015 -0.25676 D72 2.69628 -0.00000 0.00032 -0.00011 0.00021 2.69649 D73 2.76737 0.00000 -0.00021 0.00012 -0.00009 2.76728 D74 -0.23990 -0.00000 -0.00020 0.00005 -0.00014 -0.24005 D75 -0.09021 0.00000 -0.00043 0.00004 -0.00040 -0.09061 D76 3.02423 0.00000 -0.00041 -0.00001 -0.00042 3.02380 D77 1.24891 -0.00000 -0.00037 -0.00002 -0.00039 1.24852 D78 -1.91984 -0.00001 -0.00034 -0.00007 -0.00042 -1.92026 D79 -2.68683 -0.00000 -0.00032 -0.00002 -0.00035 -2.68718 D80 0.42761 -0.00000 -0.00030 -0.00008 -0.00037 0.42723 D81 0.00540 0.00000 -0.00004 0.00010 0.00006 0.00546 D82 -3.13595 0.00000 0.00003 0.00006 0.00010 -3.13586 D83 3.14089 -0.00000 -0.00011 0.00001 -0.00010 3.14079 D84 -0.00046 -0.00000 -0.00004 -0.00003 -0.00006 -0.00052 D85 -3.13447 -0.00000 -0.00069 -0.00020 -0.00089 -3.13536 D86 0.00714 -0.00000 -0.00069 -0.00020 -0.00090 0.00625 D87 0.00686 -0.00000 -0.00076 -0.00017 -0.00093 0.00594 D88 -3.13470 -0.00000 -0.00076 -0.00017 -0.00094 -3.13564 D89 -3.14103 -0.00000 -0.00005 -0.00001 -0.00006 -3.14109 D90 0.00121 -0.00000 -0.00010 -0.00002 -0.00012 0.00109 D91 0.00054 -0.00000 -0.00005 -0.00001 -0.00005 0.00049 D92 -3.14041 -0.00000 -0.00010 -0.00002 -0.00011 -3.14052 D93 3.14137 0.00000 0.00004 0.00001 0.00005 3.14142 D94 -0.00026 0.00000 0.00004 0.00000 0.00004 -0.00021 D95 -0.00020 0.00000 0.00004 0.00000 0.00004 -0.00016 D96 3.14136 0.00000 0.00004 -0.00000 0.00004 3.14140 D97 -0.00045 0.00000 0.00002 0.00000 0.00003 -0.00043 D98 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D99 3.14051 0.00000 0.00007 0.00002 0.00008 3.14059 D100 -0.00072 0.00000 0.00005 0.00001 0.00005 -0.00066 D101 0.00002 -0.00000 0.00001 -0.00000 0.00001 0.00003 D102 -3.14127 -0.00000 0.00001 -0.00001 0.00000 -3.14126 D103 3.14125 0.00000 0.00004 0.00000 0.00004 3.14129 D104 -0.00004 0.00000 0.00003 0.00000 0.00003 -0.00001 D105 0.00032 -0.00000 -0.00002 0.00000 -0.00002 0.00029 D106 -3.14149 -0.00000 -0.00002 0.00000 -0.00002 -3.14151 D107 -3.14158 0.00000 -0.00002 0.00000 -0.00001 3.14159 D108 -0.00020 0.00000 -0.00001 0.00001 -0.00001 -0.00021 D109 -0.00022 -0.00000 -0.00000 -0.00000 -0.00001 -0.00023 D110 3.14140 0.00000 -0.00000 0.00000 0.00000 3.14140 D111 3.14158 -0.00000 -0.00001 -0.00000 -0.00001 3.14157 D112 0.00002 0.00000 -0.00001 0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000062 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.004350 0.000006 NO RMS Displacement 0.000791 0.000004 NO Predicted change in Energy=-1.859202D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732114 5.276009 7.318745 2 9 0 -1.123355 7.882416 3.772108 3 9 0 3.836747 9.718119 3.962871 4 8 0 3.137700 5.677159 4.876990 5 1 0 3.374690 5.429547 3.957220 6 7 0 5.317608 7.406236 0.969370 7 7 0 4.493866 6.001316 2.518401 8 7 0 4.996807 7.111777 3.109920 9 7 0 2.017378 7.546911 8.471968 10 7 0 -0.450144 9.374588 15.436769 11 6 0 4.706611 6.228133 1.236528 12 6 0 5.478109 7.935357 2.169412 13 6 0 4.934200 7.258101 4.554836 14 6 0 3.530372 6.986498 5.059238 15 6 0 2.381666 8.045025 4.921159 16 6 0 1.045010 7.522097 4.566974 17 6 0 0.092142 8.350651 4.105940 18 6 0 0.286040 9.780945 4.194418 19 6 0 1.561903 10.219114 4.183710 20 6 0 2.591731 9.396369 4.385522 21 6 0 3.040295 7.614298 6.291631 22 6 0 2.290605 6.927337 7.363303 23 6 0 1.089157 5.481970 8.895241 24 6 0 1.333154 6.743244 9.357334 25 6 0 0.942551 7.293172 10.668598 26 6 0 0.252978 6.519830 11.609271 27 6 0 -0.107362 7.049736 12.835188 28 6 0 0.220127 8.374210 13.142374 29 6 0 0.908977 9.156940 12.211939 30 6 0 1.264170 8.616291 10.988110 31 6 0 -0.150808 8.927810 14.411779 32 1 0 4.410985 5.519604 0.476089 33 1 0 5.925675 8.890827 2.399456 34 1 0 0.837040 6.468715 4.695161 35 1 0 -0.576325 10.401940 4.430798 36 1 0 3.648236 8.418667 6.691754 37 1 0 0.578499 4.667523 9.386468 38 1 0 -0.008106 5.491518 11.388546 39 1 0 -0.641308 6.442528 13.556746 40 1 0 1.162716 10.183356 12.450322 41 1 0 1.797718 9.216246 10.262009 42 1 0 5.279995 8.254200 4.811190 43 1 0 5.594833 6.519667 5.015595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246494 0.000000 3 F 5.951782 5.292335 0.000000 4 O 2.845832 4.923466 4.201624 0.000000 5 H 3.744527 5.126718 4.313396 0.981556 0.000000 6 N 7.596591 7.040461 4.061872 4.796999 4.075473 7 N 5.585396 6.055038 4.041402 2.739928 1.910412 8 N 5.634046 6.203931 2.977630 2.938868 2.485775 9 N 2.562868 5.662637 5.325054 4.204159 5.168024 10 N 9.352160 11.778969 12.253399 11.749576 12.726851 11 C 6.837217 6.569195 4.513271 4.002252 3.132718 12 C 6.900742 6.793435 3.014764 4.231779 3.728232 13 C 4.671320 6.139740 2.757992 2.414658 2.476454 14 C 3.356319 4.910860 2.959331 1.379049 1.913838 15 C 3.719917 3.692145 2.415538 2.486026 2.959054 16 C 3.617909 2.337402 3.602951 2.807002 3.190294 17 C 4.739731 1.344664 3.989049 4.125228 4.396600 18 C 5.669833 2.401906 3.558803 5.043702 5.341412 19 C 5.855912 3.583320 2.339804 4.857276 5.126153 20 C 5.130312 4.058349 1.353596 3.791061 4.065973 21 C 2.869476 4.873999 3.237828 2.400667 3.214721 22 C 1.743783 5.046185 4.662828 2.908998 3.875567 23 C 1.714978 6.074853 7.058504 4.514528 5.441549 24 C 2.543185 6.207005 6.649669 4.946353 5.920718 25 C 3.989219 7.223348 7.695681 6.401007 7.377736 26 C 4.705692 8.072921 9.029944 7.372606 8.335927 27 C 6.079549 9.157785 10.069472 8.703293 9.673055 28 C 6.767540 9.478855 9.957374 9.170762 10.148367 29 C 6.299406 8.774140 8.771196 8.418880 9.386883 30 C 4.984044 7.636069 7.562154 7.035226 8.002690 31 C 8.197083 10.735051 11.211818 10.596850 11.574316 32 H 7.352390 6.861162 5.487708 4.584104 3.633221 33 H 7.406232 7.251889 2.737207 4.923276 4.573250 34 H 3.017764 2.587224 4.482535 2.439807 2.839734 35 H 6.320150 2.661037 4.490186 6.026328 6.368633 36 H 3.733757 5.619607 3.028352 3.327143 4.060460 37 H 2.444700 6.689760 8.095684 5.282448 6.154355 38 H 4.431488 8.060416 9.369509 7.234011 8.165277 39 H 6.775437 9.901757 11.082640 9.497623 10.454915 40 H 7.123155 9.264548 8.910876 9.031153 9.981197 41 H 4.918594 7.240897 6.639928 6.581725 7.521721 42 H 5.267344 6.497754 2.223886 3.351850 3.512566 43 H 4.666024 6.966878 3.798577 2.601256 2.690270 6 7 8 9 10 6 N 0.000000 7 N 2.247632 0.000000 8 N 2.184394 1.354979 0.000000 9 N 8.197577 6.630747 6.149625 0.000000 10 N 15.698631 14.237500 13.665313 7.611670 0.000000 11 C 1.353742 1.319055 2.091564 7.830884 15.431758 12 C 1.321299 2.197964 1.339586 7.200677 14.602682 13 C 3.608949 2.433201 1.453654 4.892359 12.324250 14 C 4.483014 2.890459 2.442532 3.774909 11.368405 15 C 4.964317 3.796232 3.315192 3.604034 10.971095 16 C 5.586705 4.289992 4.231792 4.024313 11.127428 17 C 6.167292 5.235917 5.155832 4.838877 11.389916 18 C 6.430929 5.899189 5.521948 5.126975 11.273755 19 C 5.687669 5.399952 4.754696 5.073192 11.462673 20 C 4.802200 4.316322 3.553998 4.522103 11.462266 21 C 5.792746 4.353372 3.768786 2.409308 9.945618 22 C 7.090450 5.402310 5.044682 1.299100 8.870264 23 C 9.187057 7.247471 7.169095 2.303201 7.766177 24 C 9.309854 7.570440 7.251782 1.377650 6.860295 25 C 10.640908 8.983676 8.579248 2.458622 5.385847 26 C 11.817093 10.044794 9.751578 3.743084 4.826362 27 C 13.052012 11.344891 10.983497 4.878462 3.505804 28 C 13.232661 11.694625 11.183046 5.072202 2.591191 29 C 12.202309 10.806204 10.185273 4.219968 3.506296 30 C 10.875190 9.434246 8.846583 2.835820 4.827468 31 C 14.591680 13.099229 12.551013 6.472193 1.157504 32 H 2.150505 2.099990 3.132933 8.589145 16.196093 33 H 2.149163 3.226995 2.128984 7.345495 14.520903 34 H 5.902199 4.281252 4.497796 4.101216 11.201923 35 H 7.462852 6.980658 6.605277 5.586550 11.054536 36 H 6.046279 4.896483 4.044272 2.566869 9.704937 37 H 10.040281 8.017446 8.055487 3.346276 7.734385 38 H 11.857006 9.960276 9.808671 4.102884 5.626877 39 H 13.959923 12.182353 11.890012 5.843222 3.488267 40 H 12.521493 11.279586 10.553575 4.848566 3.489167 41 H 10.100440 8.807295 8.112664 2.457473 5.644121 42 H 3.934468 3.309134 2.068730 4.954414 12.124054 43 H 4.151481 2.777911 2.083225 5.079362 12.381162 11 12 13 14 15 11 C 0.000000 12 C 2.092868 0.000000 13 C 3.481925 2.538653 0.000000 14 C 4.070844 3.611801 1.516220 0.000000 15 C 4.720485 4.143923 2.696085 1.568142 0.000000 16 C 5.116008 5.056823 3.898159 2.589636 1.478361 17 C 5.833690 5.738576 4.984045 3.819832 2.449472 18 C 6.396330 5.870640 5.300947 4.368356 2.816598 19 C 5.873926 4.960807 4.503079 3.884742 2.437726 20 C 4.942327 3.921335 3.176164 2.672529 1.468729 21 C 5.500194 4.799865 2.594265 1.467345 1.580352 22 C 6.622942 6.176795 3.871110 2.617106 2.687301 23 C 8.502859 8.397546 6.064496 4.789369 4.902362 24 C 8.808692 8.382601 6.024666 4.833278 4.740639 25 C 10.211092 9.655042 7.301546 6.185126 5.972385 26 C 11.292198 10.881941 8.498466 7.339075 7.182504 27 C 12.584843 12.072306 9.696648 8.585016 8.355699 28 C 12.902843 12.175584 9.859715 8.844238 8.506996 29 C 11.977461 11.100521 8.856593 7.921089 7.520680 30 C 10.613532 9.797469 7.529995 6.553124 6.195405 31 C 14.299302 13.510930 11.216264 10.236689 9.862282 32 H 1.080590 3.137190 4.464561 4.892087 5.500413 33 H 3.150945 1.079888 2.880014 4.054428 4.431069 34 H 5.195537 5.483608 4.174870 2.766710 2.218490 35 H 7.452077 6.917663 6.345471 5.378210 3.813819 36 H 5.973114 4.902407 2.750824 2.174881 2.208804 37 H 9.268135 9.315085 7.001992 5.728536 5.881999 38 H 11.217604 11.002878 8.616658 7.403778 7.352448 39 H 13.432571 13.013346 10.620067 9.481902 9.288688 40 H 12.407746 11.374235 9.226045 8.393677 7.921274 41 H 9.942323 8.981986 6.800270 5.919686 5.498857 42 H 4.148726 2.668313 1.085129 2.174805 2.907947 43 H 3.892978 3.180968 1.092711 2.117034 3.558099 16 17 18 19 20 16 C 0.000000 17 C 1.344251 0.000000 18 C 2.411893 1.446087 0.000000 19 C 2.772719 2.378529 1.349049 0.000000 20 C 2.436835 2.723901 2.345342 1.333486 0.000000 21 C 2.638960 3.743136 4.083943 3.662519 2.647686 22 C 3.118446 4.179650 4.712027 4.634287 3.879946 23 C 4.785181 5.671047 6.420586 6.697951 6.157744 24 C 4.861810 5.630365 6.081101 6.237017 5.774254 25 C 6.106776 6.701487 6.966709 7.141323 6.827904 26 C 7.157220 7.725137 8.100371 8.398627 8.119531 27 C 8.361486 8.827907 9.070677 9.363731 9.175437 28 C 8.657021 9.037371 9.058100 9.244549 9.129719 29 C 7.818996 8.186851 8.065859 8.124468 8.008857 30 C 6.517383 6.986307 6.961855 6.996967 6.779758 31 C 10.016297 10.324847 10.262220 10.450562 10.405139 32 H 5.663489 6.312136 7.000012 6.629414 5.798505 33 H 5.512935 6.101966 5.984954 4.898001 3.913465 34 H 1.081340 2.108018 3.394881 3.853894 3.427240 35 H 3.307683 2.181781 1.088662 2.160208 3.324125 36 H 3.477832 4.397371 4.404186 3.726215 2.718605 37 H 5.620831 6.456465 7.293148 7.671762 7.171091 38 H 7.194869 7.824387 8.381002 8.759267 8.429078 39 H 9.210056 9.669364 9.982895 10.342656 10.163123 40 H 8.321258 8.610090 8.312067 8.276322 8.228149 41 H 5.989168 6.446350 6.278512 6.164987 5.932622 42 H 4.304732 5.236459 5.258416 4.251920 2.951695 43 H 4.680493 5.870228 6.284389 5.535563 4.206069 21 22 23 24 25 21 C 0.000000 22 C 1.477305 0.000000 23 C 3.890057 2.424746 0.000000 24 C 3.615467 2.219631 1.365239 0.000000 25 C 4.864307 3.588322 2.539043 1.474586 0.000000 26 C 6.102809 4.727179 3.023625 2.507571 1.399441 27 C 7.283173 5.975512 4.405988 3.776836 2.419854 28 C 7.447381 6.306978 5.211372 4.269122 2.794657 29 C 6.478603 5.512648 4.953620 3.762262 2.420053 30 C 5.120110 4.128603 3.772891 2.484451 1.398632 31 C 8.822996 7.722914 6.621444 5.702796 4.228343 32 H 6.331435 7.342442 9.050861 9.478758 10.911591 33 H 5.010387 6.458236 8.786776 8.609032 9.785843 34 H 2.952187 3.072811 4.321794 4.696526 6.030988 35 H 4.930882 5.375104 6.849174 6.426736 7.133132 36 H 1.084758 2.125608 4.475313 3.907936 4.939915 37 H 4.931727 3.482996 1.079537 2.208840 2.944559 38 H 6.306939 4.852651 2.724087 2.737082 2.160563 39 H 8.228556 6.869489 5.064268 4.650160 3.402000 40 H 6.932159 6.144229 5.894662 4.629254 3.402378 41 H 4.458041 3.726195 4.039174 2.673947 2.143557 42 H 2.759971 4.148531 6.475172 6.207091 7.351614 43 H 3.058128 4.073801 6.035692 6.087905 7.361961 26 27 28 29 30 26 C 0.000000 27 C 1.383300 0.000000 28 C 2.406285 1.398515 0.000000 29 C 2.783503 2.421093 1.397458 0.000000 30 C 2.409045 2.783324 2.406134 1.384275 0.000000 31 C 3.716916 2.452487 1.433686 2.452538 3.717622 32 H 11.926324 13.247796 13.643564 12.775932 11.401514 33 H 11.073473 12.193919 12.174993 11.023743 9.775991 34 H 6.938923 8.215200 8.681411 7.983337 6.663013 35 H 8.202987 9.060407 8.979843 8.018871 7.040903 36 H 6.270194 7.329411 7.305095 6.206531 4.917470 37 H 2.911676 4.247236 5.289120 5.314825 4.316037 38 H 1.083656 2.128537 3.381999 3.867083 3.397535 39 H 2.144384 1.083719 2.155266 3.402928 3.867038 40 H 3.867352 3.403057 2.154163 1.083855 2.145704 41 H 3.387033 3.865792 3.390328 2.143736 1.082517 42 H 8.630924 9.739553 9.748092 8.642443 7.376470 43 H 8.485987 9.692370 9.918232 8.983307 7.669512 31 32 33 34 35 31 C 0.000000 32 H 15.054212 0.000000 33 H 13.461832 4.166386 0.000000 34 H 10.071528 5.610211 6.085317 0.000000 35 H 10.098223 8.021857 6.977522 4.187810 0.000000 36 H 8.619209 6.900786 4.881955 3.961252 5.185770 37 H 6.628401 9.736983 9.759453 5.031848 7.666539 38 H 4.579128 11.773312 11.294636 6.816934 8.534950 39 H 2.673631 14.052795 13.175908 8.984091 9.948070 40 H 2.673772 13.254588 11.197157 8.605065 8.208825 41 H 4.593533 10.782326 8.886263 6.281849 6.406635 42 H 11.050733 5.198682 2.576559 4.789704 6.249317 43 H 11.273856 4.796742 3.546271 4.768843 7.314179 36 37 38 39 40 36 H 0.000000 37 H 5.545796 0.000000 38 H 6.633016 2.243076 0.000000 39 H 8.332673 4.693590 2.450807 0.000000 40 H 6.515600 6.336634 4.950913 4.297961 0.000000 41 H 4.099667 4.789984 4.289951 4.949510 2.475327 42 H 2.495237 7.476730 8.880205 10.715817 8.889880 43 H 3.194518 6.906415 8.547778 10.575758 9.399013 41 42 43 41 H 0.000000 42 H 6.539359 0.000000 43 H 7.015302 1.774685 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202429 0.0637731 0.0616355 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4312419624 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000215 -0.000276 0.000172 Rot= 1.000000 0.000005 -0.000008 -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= 35811075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2163. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3304 1209. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2163. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2831 2047. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945790 A.U. after 6 cycles NFock= 6 Conv=0.91D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006646 -0.000008054 0.000002996 2 9 0.000004432 0.000001654 -0.000000021 3 9 0.000007372 -0.000003681 -0.000000296 4 8 0.000004177 -0.000015171 -0.000020326 5 1 -0.000005639 0.000004109 0.000014201 6 7 0.000006180 0.000009533 -0.000008227 7 7 -0.000001619 0.000006526 -0.000004550 8 7 -0.000005954 0.000006497 -0.000004155 9 7 -0.000000789 0.000004299 0.000001379 10 7 -0.000013372 0.000022205 0.000044774 11 6 -0.000004521 -0.000019031 0.000011000 12 6 0.000002389 -0.000001589 0.000006706 13 6 0.000006776 -0.000002264 -0.000002446 14 6 -0.000008285 0.000020448 0.000006862 15 6 0.000010251 -0.000013880 -0.000014723 16 6 0.000000491 0.000015033 0.000001780 17 6 -0.000008250 -0.000011078 -0.000004316 18 6 0.000004471 0.000008003 0.000005846 19 6 0.000005519 0.000003229 -0.000006970 20 6 -0.000007635 -0.000003038 0.000007272 21 6 0.000004088 -0.000001648 0.000009538 22 6 0.000003197 0.000003421 -0.000002494 23 6 0.000004158 0.000000616 -0.000005677 24 6 -0.000003741 -0.000001312 0.000001743 25 6 0.000000478 0.000001267 -0.000000393 26 6 -0.000001819 -0.000003367 -0.000007378 27 6 -0.000005046 0.000001530 0.000010708 28 6 -0.000000457 -0.000000756 -0.000002434 29 6 0.000001703 0.000009374 0.000002719 30 6 0.000001195 -0.000005877 0.000000268 31 6 0.000011833 -0.000028127 -0.000047384 32 1 0.000000065 0.000000539 0.000000340 33 1 -0.000000562 -0.000000483 0.000005844 34 1 0.000000793 -0.000000155 -0.000001923 35 1 0.000001900 -0.000000195 0.000002032 36 1 -0.000001859 -0.000000121 -0.000000026 37 1 0.000000246 0.000000931 -0.000001323 38 1 -0.000002914 0.000002907 0.000000459 39 1 -0.000000521 0.000000121 -0.000002883 40 1 -0.000000147 -0.000003104 -0.000000808 41 1 -0.000000296 -0.000000069 0.000000580 42 1 -0.000000722 0.000000228 0.000001738 43 1 -0.000000919 0.000000532 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047384 RMS 0.000008995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051797 RMS 0.000004760 Search for a local minimum. Step number 17 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -2.07D-08 DEPred=-1.86D-08 R= 1.12D+00 Trust test= 1.12D+00 RLast= 2.28D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00149 0.00244 0.00607 0.01045 0.01115 Eigenvalues --- 0.01449 0.01519 0.01568 0.01721 0.01803 Eigenvalues --- 0.01833 0.01852 0.01961 0.02094 0.02118 Eigenvalues --- 0.02124 0.02156 0.02170 0.02176 0.02207 Eigenvalues --- 0.02209 0.02229 0.02235 0.02239 0.02332 Eigenvalues --- 0.02394 0.02470 0.02511 0.02516 0.02539 Eigenvalues --- 0.02628 0.03003 0.03431 0.03582 0.04655 Eigenvalues --- 0.04924 0.05485 0.05732 0.06140 0.06540 Eigenvalues --- 0.08653 0.08877 0.09248 0.10978 0.12582 Eigenvalues --- 0.13145 0.15531 0.15853 0.15985 0.15999 Eigenvalues --- 0.16000 0.16006 0.16014 0.16055 0.16143 Eigenvalues --- 0.16662 0.17784 0.17993 0.20333 0.21168 Eigenvalues --- 0.22043 0.22754 0.22960 0.23108 0.23459 Eigenvalues --- 0.23990 0.24049 0.24292 0.24795 0.24994 Eigenvalues --- 0.25012 0.25211 0.25828 0.25937 0.27831 Eigenvalues --- 0.29174 0.30161 0.31193 0.31544 0.32671 Eigenvalues --- 0.33266 0.33554 0.34441 0.35001 0.35089 Eigenvalues --- 0.35244 0.35295 0.35308 0.35414 0.35471 Eigenvalues --- 0.35476 0.35548 0.35662 0.35807 0.35920 Eigenvalues --- 0.35966 0.36144 0.36295 0.40366 0.42168 Eigenvalues --- 0.42740 0.43056 0.45716 0.46060 0.46534 Eigenvalues --- 0.46931 0.47821 0.48270 0.49257 0.49843 Eigenvalues --- 0.50346 0.51186 0.51968 0.52420 0.54558 Eigenvalues --- 0.55378 0.56262 0.58432 0.59911 0.64560 Eigenvalues --- 0.65205 0.69672 1.38400 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.30883374D-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: 1.93501 -0.93501 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00072769 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29527 0.00001 -0.00001 0.00002 0.00001 3.29528 R2 3.24084 -0.00000 0.00001 -0.00001 -0.00000 3.24084 R3 2.54105 -0.00000 -0.00003 0.00000 -0.00003 2.54102 R4 2.55793 0.00000 0.00003 0.00000 0.00003 2.55796 R5 1.85487 -0.00002 0.00003 -0.00003 -0.00000 1.85487 R6 2.60602 0.00001 -0.00003 0.00003 -0.00001 2.60602 R7 2.55820 0.00002 -0.00003 0.00003 0.00000 2.55821 R8 2.49689 0.00001 -0.00004 0.00001 -0.00002 2.49687 R9 2.56054 -0.00000 0.00002 -0.00001 0.00001 2.56055 R10 2.49265 -0.00001 0.00001 -0.00002 -0.00000 2.49265 R11 2.53145 -0.00001 0.00004 -0.00002 0.00002 2.53147 R12 2.74701 -0.00000 0.00000 -0.00001 -0.00001 2.74700 R13 2.45494 0.00000 -0.00000 0.00000 0.00000 2.45495 R14 2.60338 0.00000 0.00001 0.00000 0.00001 2.60339 R15 2.18737 0.00005 0.00001 0.00002 0.00003 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 0.00004 -0.00002 0.00002 2.86526 R19 2.05060 0.00000 -0.00000 0.00000 -0.00000 2.05060 R20 2.06492 -0.00000 -0.00001 -0.00000 -0.00001 2.06491 R21 2.96336 -0.00002 0.00001 -0.00005 -0.00004 2.96332 R22 2.77288 -0.00000 -0.00000 -0.00001 -0.00001 2.77287 R23 2.79370 -0.00000 0.00000 -0.00000 -0.00000 2.79370 R24 2.77550 -0.00001 -0.00004 0.00000 -0.00004 2.77546 R25 2.98643 0.00001 0.00004 0.00002 0.00005 2.98649 R26 2.54027 -0.00000 0.00001 -0.00001 0.00000 2.54027 R27 2.04344 0.00000 -0.00001 0.00000 -0.00000 2.04343 R28 2.73271 0.00001 0.00000 0.00001 0.00002 2.73272 R29 2.54933 0.00000 0.00001 -0.00000 0.00001 2.54934 R30 2.05727 -0.00000 0.00000 -0.00000 0.00000 2.05727 R31 2.51992 -0.00000 0.00001 -0.00000 0.00001 2.51993 R32 2.79170 -0.00000 0.00000 -0.00001 -0.00001 2.79170 R33 2.04990 -0.00000 -0.00001 -0.00000 -0.00001 2.04989 R34 2.57993 0.00000 0.00000 0.00000 0.00000 2.57993 R35 2.04003 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64456 0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 -0.00000 0.00002 -0.00001 0.00002 2.64305 R39 2.61406 0.00000 -0.00002 0.00001 -0.00001 2.61405 R40 2.04781 -0.00000 -0.00000 -0.00001 -0.00001 2.04781 R41 2.64281 -0.00000 0.00001 -0.00001 0.00001 2.64282 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70927 -0.00000 -0.00000 -0.00001 -0.00001 2.70927 R45 2.61590 0.00000 -0.00002 0.00001 -0.00001 2.61589 R46 2.04819 -0.00000 0.00001 -0.00001 0.00000 2.04819 R47 2.04566 -0.00000 -0.00001 0.00000 -0.00001 2.04566 A1 1.55365 -0.00000 0.00002 -0.00001 0.00000 1.55366 A2 1.86983 0.00000 0.00001 -0.00002 -0.00000 1.86983 A3 1.79680 -0.00000 0.00002 -0.00000 0.00002 1.79682 A4 1.79616 0.00000 0.00001 -0.00000 0.00001 1.79616 A5 1.90786 0.00000 -0.00003 0.00002 -0.00001 1.90786 A6 2.09490 -0.00001 -0.00001 -0.00001 -0.00002 2.09488 A7 2.28030 0.00000 0.00004 -0.00001 0.00003 2.28033 A8 1.95486 -0.00000 0.00000 -0.00001 -0.00001 1.95486 A9 1.99789 -0.00000 -0.00001 -0.00000 -0.00001 1.99787 A10 2.15942 0.00000 0.00003 -0.00000 0.00003 2.15944 A11 2.12588 0.00000 -0.00002 0.00001 -0.00001 2.12587 A12 1.92603 -0.00000 0.00001 -0.00001 -0.00001 1.92602 A13 2.21197 0.00001 0.00001 0.00003 0.00003 2.21201 A14 2.14518 -0.00000 -0.00001 -0.00001 -0.00002 2.14515 A15 1.93105 -0.00001 0.00003 -0.00005 -0.00002 1.93103 A16 1.88967 0.00000 0.00000 0.00001 0.00002 1.88969 A17 1.90188 0.00000 0.00001 0.00000 0.00001 1.90189 A18 1.96155 0.00000 0.00000 0.00000 0.00001 1.96156 A19 1.87385 0.00000 -0.00005 0.00002 -0.00002 1.87383 A20 1.90505 -0.00000 0.00001 0.00001 0.00001 1.90506 A21 1.97115 0.00000 0.00002 -0.00001 0.00001 1.97116 A22 2.00499 0.00000 -0.00002 0.00003 0.00001 2.00500 A23 2.00657 0.00000 0.00001 -0.00001 0.00000 2.00657 A24 2.12706 -0.00001 -0.00001 -0.00002 -0.00003 2.12703 A25 2.10830 -0.00000 -0.00002 0.00001 -0.00001 2.10829 A26 2.03157 0.00001 -0.00000 0.00004 0.00004 2.03160 A27 2.15126 -0.00001 0.00005 -0.00003 0.00002 2.15128 A28 1.94700 0.00000 0.00001 -0.00001 -0.00000 1.94700 A29 2.08079 0.00000 -0.00002 0.00000 -0.00001 2.08077 A30 2.10299 -0.00000 -0.00004 -0.00000 -0.00004 2.10295 A31 2.10023 0.00000 -0.00002 0.00002 -0.00000 2.10023 A32 2.08296 -0.00000 0.00001 -0.00001 -0.00000 2.08296 A33 2.09990 -0.00000 0.00002 -0.00001 0.00001 2.09991 A34 2.10746 0.00000 0.00003 -0.00000 0.00003 2.10749 A35 2.07237 0.00000 -0.00004 0.00003 -0.00001 2.07236 A36 2.08703 -0.00001 0.00002 -0.00003 -0.00001 2.08702 A37 2.03485 0.00000 0.00003 -0.00001 0.00002 2.03487 A38 2.06152 -0.00000 -0.00005 0.00001 -0.00004 2.06148 A39 2.17197 0.00000 0.00003 -0.00000 0.00003 2.17200 A40 2.12797 -0.00000 -0.00004 0.00001 -0.00004 2.12793 A41 2.05345 -0.00001 0.00000 -0.00002 -0.00002 2.05343 A42 2.11346 0.00000 -0.00003 0.00002 -0.00001 2.11345 A43 2.10879 0.00000 0.00003 -0.00000 0.00003 2.10882 A44 2.18929 0.00001 -0.00001 0.00000 -0.00001 2.18928 A45 2.02625 -0.00000 0.00002 0.00000 0.00002 2.02628 A46 2.14638 0.00001 0.00003 -0.00000 0.00003 2.14641 A47 1.92980 -0.00000 0.00004 -0.00001 0.00002 1.92982 A48 1.94082 -0.00000 -0.00004 0.00002 -0.00002 1.94080 A49 1.98896 0.00000 -0.00001 0.00001 -0.00000 1.98896 A50 2.19487 0.00000 0.00001 -0.00001 0.00000 2.19487 A51 2.09907 -0.00000 0.00000 0.00000 0.00000 2.09907 A52 1.93380 0.00000 -0.00002 0.00002 -0.00000 1.93380 A53 2.10021 -0.00000 0.00004 -0.00002 0.00002 2.10023 A54 2.24915 -0.00000 -0.00002 -0.00000 -0.00002 2.24914 A55 1.99345 -0.00000 0.00001 -0.00001 0.00001 1.99345 A56 2.07772 0.00000 0.00000 -0.00000 0.00000 2.07772 A57 2.21202 0.00000 -0.00001 0.00001 -0.00001 2.21201 A58 2.12018 0.00000 -0.00001 0.00000 -0.00000 2.12018 A59 2.08867 -0.00000 -0.00000 -0.00000 -0.00000 2.08867 A60 2.07433 -0.00000 0.00001 -0.00000 0.00001 2.07434 A61 2.10874 0.00000 -0.00001 0.00000 -0.00000 2.10873 A62 2.10156 0.00000 -0.00000 0.00001 0.00000 2.10156 A63 2.07289 -0.00000 0.00001 -0.00001 0.00000 2.07289 A64 2.09031 -0.00000 -0.00000 -0.00000 -0.00001 2.09030 A65 2.09876 -0.00000 0.00001 -0.00001 0.00000 2.09876 A66 2.09412 0.00000 -0.00001 0.00001 0.00000 2.09413 A67 2.09398 0.00000 0.00000 0.00001 0.00001 2.09399 A68 2.09392 -0.00000 -0.00001 -0.00000 -0.00001 2.09391 A69 2.09528 0.00000 0.00000 -0.00000 0.00000 2.09528 A70 2.09019 -0.00000 0.00000 -0.00001 -0.00001 2.09019 A71 2.09369 0.00000 -0.00001 0.00001 0.00000 2.09369 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09931 A73 2.10882 0.00000 -0.00001 0.00001 -0.00000 2.10882 A74 2.07648 -0.00000 -0.00001 0.00000 -0.00001 2.07647 A75 2.09788 -0.00000 0.00002 -0.00001 0.00001 2.09789 A76 3.14148 0.00001 -0.00001 0.00005 0.00004 3.14152 A77 3.14183 -0.00000 0.00008 -0.00011 -0.00002 3.14181 D1 0.00918 0.00000 0.00007 -0.00013 -0.00006 0.00912 D2 3.12508 0.00000 0.00004 -0.00006 -0.00001 3.12507 D3 -0.00789 0.00000 -0.00007 0.00014 0.00007 -0.00782 D4 3.13935 0.00000 0.00007 0.00006 0.00012 3.13948 D5 -0.81296 0.00000 0.00015 -0.00005 0.00010 -0.81286 D6 1.73382 -0.00001 0.00014 -0.00007 0.00007 1.73388 D7 2.95471 0.00000 0.00015 -0.00004 0.00011 2.95482 D8 -0.00823 0.00000 -0.00004 0.00003 -0.00001 -0.00824 D9 3.13400 -0.00000 -0.00001 -0.00001 -0.00002 3.13398 D10 0.00772 -0.00000 0.00005 -0.00001 0.00005 0.00777 D11 -3.13189 -0.00000 -0.00002 0.00000 -0.00002 -3.13191 D12 -0.00008 0.00000 0.00002 0.00004 0.00005 -0.00003 D13 3.12620 0.00000 -0.00010 0.00012 0.00002 3.12622 D14 0.00526 -0.00000 0.00002 -0.00004 -0.00003 0.00523 D15 -3.13695 -0.00000 -0.00002 -0.00000 -0.00002 -3.13697 D16 -0.00509 -0.00000 -0.00005 -0.00002 -0.00007 -0.00515 D17 3.13461 -0.00000 0.00003 -0.00003 0.00000 3.13461 D18 -3.12921 -0.00000 0.00009 -0.00011 -0.00003 -3.12924 D19 0.01049 -0.00000 0.00016 -0.00012 0.00004 0.01053 D20 -0.87126 -0.00000 -0.00012 0.00003 -0.00008 -0.87135 D21 -3.02800 0.00000 -0.00014 0.00005 -0.00009 -3.02809 D22 1.18510 -0.00000 -0.00015 0.00003 -0.00012 1.18498 D23 2.25129 0.00000 -0.00026 0.00013 -0.00013 2.25116 D24 0.09455 0.00000 -0.00028 0.00015 -0.00013 0.09442 D25 -1.97553 -0.00000 -0.00029 0.00013 -0.00016 -1.97569 D26 -0.00777 -0.00000 -0.00005 0.00008 0.00003 -0.00774 D27 -3.12522 -0.00000 -0.00003 0.00001 -0.00002 -3.12524 D28 0.00148 0.00000 -0.00000 0.00003 0.00003 0.00151 D29 -3.14037 0.00000 -0.00004 -0.00002 -0.00005 -3.14042 D30 1.14997 -0.00000 -0.00008 0.00007 -0.00001 1.14996 D31 -1.34985 0.00000 -0.00006 0.00007 0.00001 -1.34985 D32 -2.65834 0.00000 -0.00006 0.00005 -0.00001 -2.65835 D33 -3.01850 -0.00000 -0.00005 0.00005 -0.00000 -3.01850 D34 0.76486 0.00000 -0.00004 0.00005 0.00002 0.76488 D35 -0.54362 -0.00000 -0.00004 0.00003 -0.00001 -0.54363 D36 -0.92347 -0.00000 -0.00008 0.00008 -0.00000 -0.92347 D37 2.85989 0.00000 -0.00006 0.00008 0.00002 2.85991 D38 1.55141 0.00000 -0.00006 0.00006 -0.00000 1.55141 D39 -0.03823 0.00000 0.00004 0.00000 0.00005 -0.03818 D40 -2.56361 0.00000 -0.00006 0.00000 -0.00006 -2.56367 D41 2.45025 -0.00000 0.00004 -0.00001 0.00003 2.45028 D42 -0.07513 -0.00000 -0.00006 -0.00002 -0.00008 -0.07521 D43 0.10058 -0.00000 0.00006 -0.00006 -0.00000 0.10058 D44 2.67386 -0.00000 -0.00001 -0.00002 -0.00003 2.67383 D45 -2.36175 -0.00000 0.00004 -0.00004 -0.00000 -2.36175 D46 0.21153 -0.00000 -0.00003 0.00000 -0.00003 0.21150 D47 -2.85226 0.00000 -0.00011 -0.00001 -0.00012 -2.85237 D48 0.30380 0.00000 -0.00007 -0.00004 -0.00011 0.30369 D49 -0.25707 -0.00000 -0.00000 -0.00002 -0.00002 -0.25709 D50 2.89898 -0.00000 0.00004 -0.00005 -0.00001 2.89896 D51 2.32230 -0.00000 -0.00009 -0.00003 -0.00012 2.32218 D52 -0.80483 -0.00000 -0.00005 -0.00006 -0.00011 -0.80494 D53 0.02995 0.00000 0.00011 0.00005 0.00016 0.03012 D54 3.04177 0.00000 0.00015 -0.00001 0.00014 3.04191 D55 -2.52135 0.00000 0.00002 0.00004 0.00006 -2.52129 D56 0.49046 0.00000 0.00006 -0.00003 0.00003 0.49049 D57 1.19056 0.00000 0.00010 0.00005 0.00015 1.19071 D58 -2.08082 0.00000 0.00014 -0.00002 0.00012 -2.08069 D59 -0.21519 0.00000 0.00003 0.00006 0.00008 -0.21511 D60 -2.56695 0.00000 0.00001 0.00005 0.00006 -2.56688 D61 2.31336 0.00000 -0.00006 0.00004 -0.00001 2.31335 D62 -0.03839 0.00000 -0.00007 0.00004 -0.00003 -0.03842 D63 3.13310 0.00000 0.00001 -0.00002 -0.00001 3.13309 D64 -0.20406 0.00000 0.00003 -0.00001 0.00002 -0.20404 D65 -0.02310 0.00000 -0.00003 0.00002 -0.00001 -0.02311 D66 2.92294 0.00000 -0.00001 0.00003 0.00001 2.92295 D67 -2.84927 0.00000 -0.00006 0.00009 0.00002 -2.84925 D68 0.46830 0.00000 -0.00012 0.00008 -0.00004 0.46826 D69 0.48395 0.00000 -0.00009 0.00008 -0.00001 0.48395 D70 -2.48167 0.00000 -0.00014 0.00008 -0.00007 -2.48173 D71 -0.25676 -0.00000 0.00014 -0.00014 0.00001 -0.25675 D72 2.69649 -0.00000 0.00019 -0.00013 0.00006 2.69655 D73 2.76728 0.00000 -0.00009 0.00004 -0.00005 2.76723 D74 -0.24005 0.00000 -0.00014 0.00011 -0.00003 -0.24007 D75 -0.09061 0.00000 -0.00037 0.00000 -0.00037 -0.09097 D76 3.02380 0.00000 -0.00040 0.00008 -0.00032 3.02349 D77 1.24852 -0.00000 -0.00036 -0.00003 -0.00039 1.24812 D78 -1.92026 -0.00000 -0.00039 0.00005 -0.00034 -1.92060 D79 -2.68718 -0.00000 -0.00032 -0.00003 -0.00036 -2.68754 D80 0.42723 -0.00000 -0.00035 0.00004 -0.00031 0.42693 D81 0.00546 -0.00000 0.00005 -0.00013 -0.00007 0.00538 D82 -3.13586 0.00000 0.00009 -0.00008 0.00001 -3.13584 D83 3.14079 -0.00000 -0.00009 -0.00004 -0.00013 3.14066 D84 -0.00052 -0.00000 -0.00006 0.00002 -0.00004 -0.00057 D85 -3.13536 -0.00000 -0.00083 -0.00009 -0.00092 -3.13628 D86 0.00625 -0.00000 -0.00084 -0.00010 -0.00093 0.00531 D87 0.00594 -0.00000 -0.00087 -0.00015 -0.00102 0.00492 D88 -3.13564 -0.00000 -0.00087 -0.00015 -0.00103 -3.13666 D89 -3.14109 -0.00000 -0.00006 -0.00001 -0.00006 -3.14115 D90 0.00109 -0.00000 -0.00011 -0.00001 -0.00012 0.00096 D91 0.00049 -0.00000 -0.00005 -0.00000 -0.00005 0.00043 D92 -3.14052 -0.00000 -0.00010 -0.00001 -0.00011 -3.14064 D93 3.14142 0.00000 0.00005 0.00000 0.00005 3.14147 D94 -0.00021 0.00000 0.00004 0.00001 0.00005 -0.00016 D95 -0.00016 0.00000 0.00004 0.00000 0.00004 -0.00011 D96 3.14140 0.00000 0.00003 0.00000 0.00004 3.14143 D97 -0.00043 0.00000 0.00003 0.00000 0.00003 -0.00040 D98 3.14150 -0.00000 -0.00000 0.00000 -0.00000 3.14150 D99 3.14059 0.00000 0.00008 0.00001 0.00009 3.14068 D100 -0.00066 0.00000 0.00005 0.00001 0.00006 -0.00061 D101 0.00003 0.00000 0.00001 0.00000 0.00001 0.00005 D102 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D103 3.14129 0.00000 0.00004 0.00000 0.00004 3.14133 D104 -0.00001 0.00000 0.00003 0.00000 0.00003 0.00002 D105 0.00029 -0.00000 -0.00002 -0.00000 -0.00002 0.00027 D106 -3.14151 -0.00000 -0.00001 -0.00000 -0.00002 -3.14152 D107 3.14159 -0.00000 -0.00001 -0.00000 -0.00001 3.14158 D108 -0.00021 0.00000 -0.00001 0.00000 -0.00001 -0.00022 D109 -0.00023 0.00000 -0.00001 0.00000 -0.00000 -0.00024 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14157 -0.00000 -0.00001 -0.00000 -0.00001 3.14156 D112 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 Item Value Threshold Converged? Maximum Force 0.000052 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.004094 0.000006 NO RMS Displacement 0.000728 0.000004 NO Predicted change in Energy=-1.154419D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.731760 5.276268 7.318594 2 9 0 -1.123457 7.881756 3.771668 3 9 0 3.836332 9.718182 3.962537 4 8 0 3.137936 5.677252 4.877167 5 1 0 3.375151 5.429541 3.957484 6 7 0 5.317773 7.406184 0.969529 7 7 0 4.494329 6.001294 2.518731 8 7 0 4.996918 7.112002 3.110102 9 7 0 2.017216 7.547090 8.471937 10 7 0 -0.449369 9.374301 15.437191 11 6 0 4.707110 6.227939 1.236835 12 6 0 5.478007 7.935584 2.169471 13 6 0 4.934166 7.258515 4.554985 14 6 0 3.530331 6.986689 5.059285 15 6 0 2.381466 8.044975 4.920916 16 6 0 1.044919 7.521799 4.566688 17 6 0 0.091937 8.350171 4.105556 18 6 0 0.285616 9.780509 4.193953 19 6 0 1.561408 10.218895 4.183284 20 6 0 2.591336 9.396296 4.385198 21 6 0 3.040020 7.614545 6.291551 22 6 0 2.290366 6.927559 7.363228 23 6 0 1.088952 5.482146 8.895159 24 6 0 1.332994 6.743399 9.357290 25 6 0 0.942526 7.293248 10.668628 26 6 0 0.252003 6.520210 11.608857 27 6 0 -0.108128 7.050013 12.834876 28 6 0 0.220509 8.374083 13.142596 29 6 0 0.910272 9.156523 12.212591 30 6 0 1.265257 8.615980 10.988664 31 6 0 -0.150207 8.927564 14.412113 32 1 0 4.411751 5.519177 0.476512 33 1 0 5.925275 8.891220 2.399404 34 1 0 0.837127 6.468391 4.694929 35 1 0 -0.576893 10.401358 4.430196 36 1 0 3.647761 8.419066 6.691662 37 1 0 0.578381 4.667673 9.386428 38 1 0 -0.010042 5.492243 11.387680 39 1 0 -0.642817 6.443051 13.556090 40 1 0 1.164883 10.182627 12.451392 41 1 0 1.799509 9.215693 10.262885 42 1 0 5.279737 8.254716 4.811244 43 1 0 5.594878 6.520268 5.015913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246095 0.000000 3 F 5.951718 5.292297 0.000000 4 O 2.845819 4.923559 4.201597 0.000000 5 H 3.744501 5.126925 4.313369 0.981555 0.000000 6 N 7.596490 7.040426 4.061786 4.796929 4.075386 7 N 5.585350 6.055205 4.041385 2.739895 1.910359 8 N 5.634056 6.203965 2.977546 2.938851 2.485732 9 N 2.562873 5.662893 5.325177 4.204126 5.168006 10 N 9.352155 11.779919 12.253700 11.749512 12.726812 11 C 6.837117 6.569322 4.513258 4.002196 3.132648 12 C 6.900710 6.793325 3.014604 4.231739 3.728169 13 C 4.671429 6.139773 2.757933 2.414671 2.476425 14 C 3.356319 4.910891 2.959315 1.379045 1.913833 15 C 3.719774 3.692140 2.415522 2.486015 2.959072 16 C 3.617616 2.337409 3.602927 2.807039 3.190400 17 C 4.739358 1.344647 3.989036 4.125286 4.396760 18 C 5.669471 2.401889 3.558796 5.043731 5.341542 19 C 5.855660 3.583315 2.339813 4.857308 5.126262 20 C 5.130138 4.058317 1.353613 3.791054 4.066011 21 C 2.869477 4.873987 3.237856 2.400660 3.214720 22 C 1.743788 5.046185 4.662862 2.908976 3.875553 23 C 1.714976 6.074787 7.058531 4.514494 5.441517 24 C 2.543181 6.207188 6.649766 4.946310 5.920687 25 C 3.989213 7.223758 7.695847 6.400960 7.377704 26 C 4.705681 8.072622 9.029986 7.372574 8.335894 27 C 6.079533 9.157752 10.069572 8.703249 9.673017 28 C 6.767521 9.479606 9.957623 9.170692 10.148319 29 C 6.299399 8.775549 8.771583 8.418804 9.386843 30 C 4.984046 7.637413 7.562522 7.035158 8.002658 31 C 8.197059 10.735921 11.212101 10.596773 11.574264 32 H 7.352241 6.861368 5.487725 4.584033 3.633145 33 H 7.406205 7.251672 2.736957 4.923226 4.573179 34 H 3.017474 2.587257 4.482496 2.439844 2.839825 35 H 6.319753 2.660975 4.490211 6.026352 6.368758 36 H 3.733803 5.619572 3.028429 3.327139 4.060456 37 H 2.444710 6.689702 8.095707 5.282424 6.154332 38 H 4.431476 8.059349 9.369413 7.234002 8.165249 39 H 6.775423 9.901303 11.082667 9.497592 10.454880 40 H 7.123154 9.266505 8.911398 9.031070 9.981162 41 H 4.918588 7.242859 6.640446 6.581634 7.521681 42 H 5.267457 6.497747 2.223838 3.351861 3.512544 43 H 4.666215 6.966909 3.798518 2.601248 2.690195 6 7 8 9 10 6 N 0.000000 7 N 2.247622 0.000000 8 N 2.184386 1.354986 0.000000 9 N 8.197540 6.630704 6.149569 0.000000 10 N 15.698620 14.237413 13.665181 7.611669 0.000000 11 C 1.353744 1.319053 2.091575 7.830861 15.431752 12 C 1.321288 2.197973 1.339597 7.200630 14.602605 13 C 3.608941 2.433185 1.453648 4.892278 12.324017 14 C 4.482971 2.890451 2.442519 3.774885 11.368361 15 C 4.964213 3.796224 3.315128 3.604208 10.971452 16 C 5.586609 4.290046 4.231770 4.024546 11.128005 17 C 6.167264 5.236057 5.155854 4.839103 11.390689 18 C 6.430936 5.899331 5.521959 5.127158 11.274556 19 C 5.687693 5.400086 4.754707 5.073347 11.463288 20 C 4.802166 4.316378 3.553969 4.522235 11.462675 21 C 5.792711 4.353363 3.768769 2.409307 9.945617 22 C 7.090393 5.402275 5.044653 1.299101 8.870263 23 C 9.186972 7.247409 7.169067 2.303212 7.766176 24 C 9.309795 7.570379 7.251729 1.377653 6.860296 25 C 10.640867 8.983611 8.579176 2.458627 5.385847 26 C 11.817034 10.044750 9.751579 3.743091 4.826375 27 C 13.051963 11.344834 10.983468 4.878464 3.505824 28 C 13.232630 11.694536 11.182928 5.072192 2.591203 29 C 12.202303 10.806103 10.185090 4.219964 3.506294 30 C 10.875181 9.434154 8.846411 2.835822 4.827461 31 C 14.591658 13.099134 12.550881 6.472181 1.157521 32 H 2.150521 2.099981 3.132940 8.589124 16.196123 33 H 2.149170 3.226998 2.128979 7.345425 14.520790 34 H 5.902055 4.281255 4.497753 4.101462 11.202481 35 H 7.462867 6.980800 6.605292 5.586763 11.055544 36 H 6.046295 4.896494 4.044282 2.566787 9.704804 37 H 10.040193 8.017384 8.055463 3.346279 7.734361 38 H 11.856925 9.960259 9.808750 4.102893 5.626892 39 H 13.959863 12.182311 11.890029 5.843226 3.488292 40 H 12.521514 11.279473 10.553338 4.848566 3.489154 41 H 10.100444 8.807175 8.112413 2.457464 5.644116 42 H 3.934492 3.309137 2.068735 4.954337 12.123814 43 H 4.151489 2.777851 2.083224 5.079186 12.380689 11 12 13 14 15 11 C 0.000000 12 C 2.092880 0.000000 13 C 3.481919 2.538673 0.000000 14 C 4.070827 3.611768 1.516232 0.000000 15 C 4.720454 4.143788 2.696053 1.568122 0.000000 16 C 5.116017 5.056692 3.898166 2.589646 1.478360 17 C 5.833802 5.738472 4.984063 3.819848 2.449470 18 C 6.396476 5.870537 5.300926 4.368342 2.816584 19 C 5.874073 4.960716 4.503056 3.884739 2.437730 20 C 4.942385 3.921223 3.176128 2.672510 1.468710 21 C 5.500183 4.799833 2.594265 1.467340 1.580381 22 C 6.622900 6.176753 3.871103 2.617091 2.687342 23 C 8.502775 8.397502 6.064509 4.789354 4.902376 24 C 8.808640 8.382552 6.024609 4.833252 4.740760 25 C 10.211057 9.654990 7.301440 6.185098 5.972590 26 C 11.292132 10.881930 8.498521 7.339069 7.182484 27 C 12.584787 12.072282 9.696639 8.584999 8.355764 28 C 12.902816 12.175510 9.859519 8.844191 8.507295 29 C 11.977470 11.100412 8.856246 7.921027 7.521202 30 C 10.613541 9.797365 7.529663 6.553067 6.195929 31 C 14.299281 13.510851 11.216040 10.236638 9.862614 32 H 1.080589 3.137203 4.464545 4.892066 5.500404 33 H 3.150961 1.079887 2.880026 4.054375 4.430884 34 H 5.195478 5.483463 4.174879 2.766720 2.218484 35 H 7.452226 6.917567 6.345456 5.378198 3.813822 36 H 5.973139 4.902424 2.750837 2.174890 2.208843 37 H 9.268047 9.315044 7.002012 5.728526 5.882013 38 H 11.217505 11.002908 8.616881 7.403796 7.352196 39 H 13.432499 13.013348 10.620151 9.481899 9.288632 40 H 12.407789 11.374100 9.225572 8.393606 7.921976 41 H 9.942353 8.981836 6.799761 5.919599 5.499626 42 H 4.148750 2.668355 1.085128 2.174819 2.907919 43 H 3.892945 3.181039 1.092705 2.117023 3.558057 16 17 18 19 20 16 C 0.000000 17 C 1.344253 0.000000 18 C 2.411896 1.446095 0.000000 19 C 2.772740 2.378554 1.349052 0.000000 20 C 2.436818 2.723889 2.345323 1.333489 0.000000 21 C 2.638973 3.743115 4.083878 3.662475 2.647667 22 C 3.118476 4.179634 4.711969 4.634255 3.879937 23 C 4.785163 5.670970 6.420484 6.697893 6.157717 24 C 4.861971 5.630510 6.081208 6.237113 5.774339 25 C 6.107077 6.701828 6.967024 7.141576 6.828095 26 C 7.157097 7.724888 8.100092 8.398449 8.119458 27 C 8.361521 8.827879 9.070623 9.363717 9.175468 28 C 8.657496 9.037986 9.058725 9.245032 9.130048 29 C 7.819865 8.188033 8.067101 8.125415 8.009466 30 C 6.518248 6.987453 6.963040 6.997874 6.780350 31 C 10.016830 10.325557 10.262956 10.451129 10.405518 32 H 5.663532 6.312313 7.000237 6.629629 5.798603 33 H 5.512740 6.101764 5.984730 4.897784 3.913263 34 H 1.081338 2.108023 3.394888 3.853913 3.427216 35 H 3.307683 2.181764 1.088663 2.160229 3.324132 36 H 3.477842 4.397337 4.404100 3.726153 2.718600 37 H 5.620817 6.456394 7.293052 7.671709 7.171064 38 H 7.194302 7.823521 8.380117 8.758654 8.428734 39 H 9.209859 9.669000 9.982496 10.342393 10.163005 40 H 8.322437 8.611741 8.313851 8.277690 8.229008 41 H 5.990437 6.448071 6.280352 6.166413 5.933533 42 H 4.304725 5.236447 5.258360 4.251860 2.951647 43 H 4.680491 5.870235 6.284350 5.535522 4.206020 21 22 23 24 25 21 C 0.000000 22 C 1.477302 0.000000 23 C 3.890059 2.424753 0.000000 24 C 3.615465 2.219630 1.365240 0.000000 25 C 4.864310 3.588324 2.539040 1.474587 0.000000 26 C 6.102815 4.727179 3.023611 2.507571 1.399443 27 C 7.283174 5.975508 4.405971 3.776831 2.419849 28 C 7.447372 6.306967 5.211355 4.269110 2.794644 29 C 6.478598 5.512646 4.953618 3.762261 2.420053 30 C 5.120110 4.128607 3.772899 2.484458 1.398641 31 C 8.822986 7.722901 6.621420 5.702780 4.228325 32 H 6.331422 7.342389 9.050745 9.478697 10.911557 33 H 5.010330 6.458179 8.786731 8.608969 9.785774 34 H 2.952221 3.072875 4.321809 4.696714 6.031300 35 H 4.930825 5.375047 6.849057 6.426865 7.133514 36 H 1.084755 2.125586 4.475310 3.907887 4.939840 37 H 4.931732 3.483004 1.079534 2.208830 2.944535 38 H 6.306946 4.852652 2.724070 2.737083 2.160565 39 H 8.228560 6.869487 5.064252 4.650157 3.401997 40 H 6.932159 6.144233 5.894666 4.629257 3.402382 41 H 4.458030 3.726192 4.039176 2.673944 2.143558 42 H 2.759976 4.148531 6.475198 6.207044 7.351514 43 H 3.058104 4.073767 6.035695 6.087775 7.361730 26 27 28 29 30 26 C 0.000000 27 C 1.383296 0.000000 28 C 2.406282 1.398519 0.000000 29 C 2.783516 2.421108 1.397461 0.000000 30 C 2.409061 2.783332 2.406125 1.384268 0.000000 31 C 3.716903 2.452477 1.433682 2.452537 3.717610 32 H 11.926219 13.247715 13.643559 12.776001 11.401577 33 H 11.073470 12.193895 12.174891 11.023578 9.775833 34 H 6.938837 8.215262 8.681876 7.984150 6.663823 35 H 8.202656 9.060348 8.980624 8.020408 7.042343 36 H 6.270218 7.329399 7.304973 6.206315 4.917248 37 H 2.911634 4.247191 5.289078 5.314803 4.316027 38 H 1.083653 2.128530 3.381994 3.867093 3.397548 39 H 2.144381 1.083718 2.155271 3.402941 3.867046 40 H 3.867365 3.403071 2.154167 1.083855 2.145701 41 H 3.387041 3.865797 3.390322 2.143734 1.082514 42 H 8.631001 9.739562 9.747896 8.642073 7.376116 43 H 8.486061 9.692322 9.917835 8.982625 7.668858 31 32 33 34 35 31 C 0.000000 32 H 15.054221 0.000000 33 H 13.461723 4.166406 0.000000 34 H 10.072042 5.610169 6.085128 0.000000 35 H 10.099148 8.022088 6.977308 4.187812 0.000000 36 H 8.619077 6.900807 4.881955 3.961280 5.185693 37 H 6.628350 9.736857 9.759412 5.031868 7.666423 38 H 4.579112 11.773130 11.294696 6.816413 8.533892 39 H 2.673620 14.052672 13.175925 8.983933 9.947587 40 H 2.673775 13.254724 11.196943 8.606143 8.211042 41 H 4.593529 10.782446 8.886032 6.282992 6.408849 42 H 11.050507 5.198700 2.576593 4.789705 6.249271 43 H 11.273405 4.796680 3.546364 4.768849 7.314143 36 37 38 39 40 36 H 0.000000 37 H 5.545792 0.000000 38 H 6.633129 2.243027 0.000000 39 H 8.332711 4.693546 2.450804 0.000000 40 H 6.515315 6.336617 4.950922 4.297972 0.000000 41 H 4.099303 4.789971 4.289956 4.949515 2.475334 42 H 2.495262 7.476760 8.880458 10.715928 8.889361 43 H 3.194501 6.906429 8.548181 10.575889 9.398090 41 42 43 41 H 0.000000 42 H 6.538796 0.000000 43 H 7.014333 1.774687 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202327 0.0637707 0.0616358 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4289489820 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000278 -0.000322 0.000198 Rot= 1.000000 0.000006 -0.000007 -0.000017 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35831808. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 77. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2816 1447. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3189. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1764 1226. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945791 A.U. after 6 cycles NFock= 6 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 0.000000745 -0.000010799 0.000006290 2 9 -0.000004235 -0.000004374 -0.000001473 3 9 -0.000002735 -0.000001686 0.000003575 4 8 0.000003489 -0.000015548 -0.000017925 5 1 -0.000006633 0.000003294 0.000011106 6 7 0.000002835 0.000010840 -0.000023494 7 7 0.000005382 0.000007374 -0.000001097 8 7 -0.000010241 0.000005296 -0.000014330 9 7 -0.000001649 0.000000494 0.000003256 10 7 -0.000002466 0.000004350 0.000008714 11 6 -0.000004442 -0.000014039 0.000017439 12 6 0.000007118 -0.000013104 0.000023696 13 6 -0.000003875 -0.000003715 0.000001098 14 6 0.000001000 0.000024153 0.000003416 15 6 0.000004249 -0.000017389 -0.000003944 16 6 -0.000002155 0.000015218 0.000000342 17 6 0.000006512 -0.000001786 -0.000002100 18 6 0.000001807 0.000004162 0.000003859 19 6 0.000003215 -0.000001353 -0.000005731 20 6 0.000004533 0.000007452 -0.000001216 21 6 -0.000000033 -0.000003917 0.000009597 22 6 -0.000002154 0.000003163 -0.000004975 23 6 -0.000000874 0.000008467 -0.000008018 24 6 0.000000732 -0.000000753 0.000004067 25 6 0.000002275 0.000005224 0.000000416 26 6 0.000000967 -0.000000070 -0.000011053 27 6 -0.000003346 0.000007407 0.000011632 28 6 -0.000001673 -0.000005625 -0.000001151 29 6 -0.000000577 0.000009157 0.000007328 30 6 -0.000000852 -0.000016587 -0.000004898 31 6 0.000000492 -0.000006742 -0.000010060 32 1 0.000000632 0.000001851 -0.000001772 33 1 -0.000000576 0.000000465 0.000002836 34 1 -0.000000276 -0.000001462 -0.000002323 35 1 0.000004453 0.000002101 0.000003062 36 1 -0.000000562 0.000002179 -0.000001068 37 1 -0.000000805 -0.000001148 -0.000002618 38 1 -0.000003032 0.000000957 -0.000000313 39 1 -0.000000636 0.000000361 -0.000002158 40 1 -0.000000393 -0.000003544 -0.000000348 41 1 0.000000656 0.000001021 -0.000000626 42 1 -0.000000816 -0.000000081 0.000001458 43 1 0.000003946 -0.000001263 -0.000000497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024153 RMS 0.000006988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013584 RMS 0.000003366 Search for a local minimum. Step number 18 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.53D-08 DEPred=-1.15D-08 R= 1.32D+00 Trust test= 1.32D+00 RLast= 2.24D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00107 0.00210 0.00550 0.01030 0.01105 Eigenvalues --- 0.01457 0.01477 0.01558 0.01723 0.01804 Eigenvalues --- 0.01852 0.01874 0.01963 0.02092 0.02118 Eigenvalues --- 0.02124 0.02170 0.02176 0.02206 0.02209 Eigenvalues --- 0.02228 0.02235 0.02239 0.02330 0.02393 Eigenvalues --- 0.02444 0.02471 0.02512 0.02535 0.02601 Eigenvalues --- 0.02710 0.03015 0.03622 0.03735 0.04683 Eigenvalues --- 0.05070 0.05501 0.05769 0.06323 0.06524 Eigenvalues --- 0.08566 0.08831 0.09325 0.11080 0.12692 Eigenvalues --- 0.13271 0.15839 0.15880 0.15956 0.15993 Eigenvalues --- 0.16000 0.16000 0.16007 0.16079 0.16336 Eigenvalues --- 0.16656 0.17828 0.18044 0.20394 0.21171 Eigenvalues --- 0.22039 0.22716 0.22934 0.22991 0.23461 Eigenvalues --- 0.23933 0.24126 0.24332 0.24764 0.24997 Eigenvalues --- 0.25021 0.25390 0.25904 0.26046 0.27925 Eigenvalues --- 0.29513 0.30162 0.31490 0.31603 0.33209 Eigenvalues --- 0.33256 0.33502 0.34606 0.35014 0.35080 Eigenvalues --- 0.35245 0.35295 0.35364 0.35432 0.35475 Eigenvalues --- 0.35495 0.35554 0.35685 0.35809 0.35948 Eigenvalues --- 0.36017 0.36139 0.36314 0.40371 0.42189 Eigenvalues --- 0.42749 0.43267 0.45543 0.46022 0.46682 Eigenvalues --- 0.46993 0.47848 0.48223 0.49360 0.49892 Eigenvalues --- 0.50391 0.51450 0.52392 0.52792 0.54493 Eigenvalues --- 0.55965 0.56296 0.58326 0.60370 0.64656 Eigenvalues --- 0.65695 0.69391 1.44032 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.35894802D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.42118 -1.42118 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00110737 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00001 0.00001 -0.00000 0.00001 3.29529 R2 3.24084 -0.00000 -0.00001 -0.00000 -0.00001 3.24083 R3 2.54102 0.00001 -0.00004 0.00002 -0.00002 2.54099 R4 2.55796 -0.00001 0.00005 -0.00002 0.00003 2.55799 R5 1.85487 -0.00001 -0.00000 -0.00001 -0.00001 1.85486 R6 2.60602 0.00001 -0.00001 0.00001 -0.00000 2.60601 R7 2.55821 0.00001 0.00001 0.00001 0.00001 2.55822 R8 2.49687 0.00001 -0.00003 0.00002 -0.00001 2.49686 R9 2.56055 -0.00001 0.00002 -0.00001 0.00001 2.56056 R10 2.49265 -0.00001 -0.00001 -0.00000 -0.00001 2.49264 R11 2.53147 -0.00001 0.00003 -0.00002 0.00001 2.53148 R12 2.74700 -0.00000 -0.00002 0.00001 -0.00001 2.74699 R13 2.45495 0.00000 0.00000 0.00000 0.00001 2.45495 R14 2.60339 -0.00000 0.00001 -0.00000 0.00001 2.60340 R15 2.18740 0.00001 0.00005 -0.00001 0.00003 2.18743 R16 2.04202 0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 -0.00000 2.04069 R18 2.86526 -0.00001 0.00003 -0.00001 0.00003 2.86529 R19 2.05060 0.00000 -0.00000 -0.00000 -0.00000 2.05059 R20 2.06491 0.00000 -0.00002 0.00001 -0.00001 2.06490 R21 2.96332 -0.00001 -0.00005 0.00002 -0.00003 2.96329 R22 2.77287 0.00000 -0.00001 0.00000 -0.00001 2.77286 R23 2.79370 -0.00000 -0.00000 -0.00001 -0.00001 2.79368 R24 2.77546 0.00000 -0.00005 0.00002 -0.00003 2.77543 R25 2.98649 0.00000 0.00008 -0.00001 0.00007 2.98656 R26 2.54027 -0.00001 0.00001 -0.00000 0.00000 2.54027 R27 2.04343 0.00000 -0.00001 0.00000 -0.00000 2.04343 R28 2.73272 0.00000 0.00002 -0.00001 0.00001 2.73273 R29 2.54934 -0.00000 0.00001 0.00001 0.00002 2.54935 R30 2.05727 -0.00000 0.00000 -0.00000 0.00000 2.05728 R31 2.51993 -0.00000 0.00001 0.00000 0.00001 2.51994 R32 2.79170 -0.00000 -0.00001 0.00000 -0.00001 2.79169 R33 2.04989 0.00000 -0.00001 0.00000 -0.00001 2.04988 R34 2.57993 -0.00000 0.00000 -0.00000 0.00000 2.57993 R35 2.04002 -0.00000 -0.00001 0.00000 -0.00000 2.04002 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64456 -0.00000 0.00001 -0.00000 0.00000 2.64457 R38 2.64305 -0.00001 0.00003 -0.00002 0.00001 2.64306 R39 2.61405 0.00001 -0.00001 0.00001 -0.00000 2.61405 R40 2.04781 -0.00000 -0.00001 0.00000 -0.00001 2.04780 R41 2.64282 -0.00001 0.00001 -0.00001 0.00000 2.64282 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 0.00000 0.00001 -0.00000 0.00000 2.64082 R44 2.70927 -0.00000 -0.00001 0.00000 -0.00001 2.70926 R45 2.61589 0.00001 -0.00002 0.00001 -0.00001 2.61588 R46 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R47 2.04566 0.00000 -0.00001 0.00000 -0.00000 2.04565 A1 1.55366 -0.00000 0.00001 0.00000 0.00001 1.55366 A2 1.86983 0.00000 -0.00000 -0.00000 -0.00000 1.86983 A3 1.79682 -0.00001 0.00003 -0.00003 0.00000 1.79683 A4 1.79616 0.00000 0.00001 -0.00001 0.00000 1.79617 A5 1.90786 0.00000 -0.00001 0.00000 -0.00000 1.90785 A6 2.09488 -0.00000 -0.00003 0.00001 -0.00002 2.09486 A7 2.28033 -0.00000 0.00004 -0.00002 0.00002 2.28035 A8 1.95486 0.00000 -0.00001 0.00001 -0.00000 1.95485 A9 1.99787 0.00000 -0.00002 0.00002 -0.00000 1.99787 A10 2.15944 -0.00000 0.00004 -0.00002 0.00001 2.15945 A11 2.12587 0.00000 -0.00002 0.00001 -0.00001 2.12586 A12 1.92602 0.00000 -0.00001 0.00001 0.00000 1.92603 A13 2.21201 0.00000 0.00005 -0.00002 0.00003 2.21204 A14 2.14515 -0.00000 -0.00004 0.00000 -0.00003 2.14512 A15 1.93103 -0.00000 -0.00003 0.00003 0.00000 1.93103 A16 1.88969 0.00000 0.00002 -0.00001 0.00001 1.88970 A17 1.90189 -0.00000 0.00002 -0.00002 -0.00000 1.90189 A18 1.96156 -0.00000 0.00001 -0.00001 -0.00000 1.96156 A19 1.87383 0.00000 -0.00003 0.00002 -0.00002 1.87381 A20 1.90506 -0.00000 0.00002 -0.00001 0.00000 1.90506 A21 1.97116 -0.00000 0.00001 -0.00000 0.00001 1.97117 A22 2.00500 0.00000 0.00002 -0.00002 -0.00001 2.00500 A23 2.00657 0.00000 0.00000 -0.00000 -0.00000 2.00657 A24 2.12703 -0.00000 -0.00005 0.00003 -0.00002 2.12701 A25 2.10829 -0.00000 -0.00001 0.00001 -0.00000 2.10829 A26 2.03160 0.00000 0.00005 -0.00002 0.00003 2.03163 A27 2.15128 -0.00000 0.00003 0.00001 0.00004 2.15132 A28 1.94700 -0.00000 -0.00000 -0.00000 -0.00000 1.94700 A29 2.08077 0.00000 -0.00002 0.00002 0.00000 2.08077 A30 2.10295 -0.00000 -0.00005 -0.00000 -0.00006 2.10289 A31 2.10023 0.00000 -0.00001 0.00001 0.00000 2.10023 A32 2.08296 -0.00000 -0.00001 0.00000 -0.00000 2.08295 A33 2.09991 -0.00000 0.00001 -0.00001 0.00000 2.09991 A34 2.10749 -0.00000 0.00004 -0.00002 0.00002 2.10751 A35 2.07236 0.00001 -0.00002 0.00002 -0.00000 2.07235 A36 2.08702 -0.00000 -0.00001 0.00000 -0.00001 2.08701 A37 2.03487 0.00000 0.00003 0.00000 0.00003 2.03490 A38 2.06148 0.00000 -0.00006 0.00002 -0.00004 2.06144 A39 2.17200 -0.00000 0.00004 -0.00003 0.00002 2.17202 A40 2.12793 -0.00000 -0.00005 -0.00000 -0.00006 2.12787 A41 2.05343 -0.00000 -0.00003 0.00001 -0.00001 2.05341 A42 2.11345 0.00000 -0.00002 -0.00001 -0.00002 2.11342 A43 2.10882 -0.00000 0.00004 0.00000 0.00004 2.10886 A44 2.18928 0.00001 -0.00002 0.00001 -0.00000 2.18927 A45 2.02628 -0.00000 0.00004 -0.00001 0.00003 2.02630 A46 2.14641 0.00000 0.00004 0.00001 0.00004 2.14645 A47 1.92982 -0.00000 0.00003 -0.00003 0.00000 1.92982 A48 1.94080 -0.00000 -0.00003 0.00001 -0.00003 1.94077 A49 1.98896 -0.00000 -0.00000 -0.00001 -0.00001 1.98895 A50 2.19487 0.00001 0.00000 0.00001 0.00001 2.19488 A51 2.09907 -0.00000 0.00000 -0.00001 -0.00000 2.09906 A52 1.93380 0.00001 -0.00001 0.00000 -0.00000 1.93379 A53 2.10023 -0.00001 0.00003 -0.00002 0.00001 2.10025 A54 2.24914 -0.00000 -0.00002 0.00001 -0.00001 2.24913 A55 1.99345 -0.00000 0.00001 -0.00001 0.00001 1.99346 A56 2.07772 -0.00000 0.00000 0.00000 0.00000 2.07772 A57 2.21201 0.00000 -0.00001 0.00001 -0.00001 2.21201 A58 2.12018 0.00000 -0.00001 0.00000 -0.00000 2.12018 A59 2.08867 -0.00000 -0.00000 0.00000 -0.00000 2.08866 A60 2.07434 -0.00000 0.00001 -0.00000 0.00001 2.07434 A61 2.10873 0.00000 -0.00001 0.00000 -0.00000 2.10873 A62 2.10156 0.00000 0.00001 -0.00000 0.00001 2.10157 A63 2.07289 -0.00000 0.00000 -0.00000 -0.00000 2.07289 A64 2.09030 -0.00000 -0.00001 0.00000 -0.00001 2.09029 A65 2.09876 -0.00000 0.00000 -0.00000 0.00000 2.09876 A66 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A67 2.09399 -0.00000 0.00002 -0.00001 0.00001 2.09401 A68 2.09391 -0.00000 -0.00002 0.00001 -0.00001 2.09390 A69 2.09528 0.00000 0.00000 -0.00000 -0.00000 2.09528 A70 2.09019 -0.00000 -0.00001 -0.00000 -0.00001 2.09018 A71 2.09369 0.00000 0.00000 0.00000 0.00000 2.09370 A72 2.09931 0.00000 0.00001 -0.00000 0.00001 2.09931 A73 2.10882 0.00000 -0.00000 0.00001 0.00000 2.10882 A74 2.07647 -0.00000 -0.00001 0.00000 -0.00001 2.07646 A75 2.09789 -0.00000 0.00002 -0.00001 0.00001 2.09790 A76 3.14152 0.00000 0.00006 -0.00000 0.00005 3.14158 A77 3.14181 0.00000 -0.00003 0.00007 0.00003 3.14185 D1 0.00912 0.00000 -0.00008 0.00028 0.00020 0.00932 D2 3.12507 0.00000 -0.00002 0.00017 0.00015 3.12522 D3 -0.00782 -0.00000 0.00010 -0.00029 -0.00019 -0.00801 D4 3.13948 -0.00000 0.00018 -0.00009 0.00008 3.13956 D5 -0.81286 -0.00000 0.00015 -0.00006 0.00009 -0.81277 D6 1.73388 -0.00000 0.00010 -0.00004 0.00005 1.73394 D7 2.95482 0.00000 0.00016 -0.00006 0.00009 2.95491 D8 -0.00824 0.00000 -0.00002 0.00004 0.00002 -0.00822 D9 3.13398 0.00000 -0.00002 0.00005 0.00003 3.13401 D10 0.00777 -0.00000 0.00007 -0.00014 -0.00008 0.00770 D11 -3.13191 0.00000 -0.00003 0.00002 -0.00001 -3.13192 D12 -0.00003 -0.00000 0.00008 -0.00016 -0.00008 -0.00011 D13 3.12622 0.00000 0.00003 -0.00007 -0.00003 3.12619 D14 0.00523 -0.00000 -0.00004 0.00008 0.00004 0.00527 D15 -3.13697 0.00000 -0.00003 0.00006 0.00003 -3.13694 D16 -0.00515 0.00000 -0.00009 0.00020 0.00010 -0.00505 D17 3.13461 -0.00000 0.00000 0.00005 0.00005 3.13466 D18 -3.12924 0.00000 -0.00004 0.00009 0.00005 -3.12919 D19 0.01053 -0.00000 0.00005 -0.00006 -0.00001 0.01052 D20 -0.87135 -0.00000 -0.00012 -0.00006 -0.00019 -0.87153 D21 -3.02809 -0.00000 -0.00013 -0.00007 -0.00020 -3.02829 D22 1.18498 0.00000 -0.00017 -0.00004 -0.00021 1.18478 D23 2.25116 0.00000 -0.00018 0.00005 -0.00012 2.25104 D24 0.09442 0.00000 -0.00018 0.00005 -0.00013 0.09428 D25 -1.97569 0.00000 -0.00023 0.00008 -0.00014 -1.97584 D26 -0.00774 -0.00000 0.00004 -0.00019 -0.00015 -0.00789 D27 -3.12524 -0.00000 -0.00002 -0.00008 -0.00011 -3.12535 D28 0.00151 -0.00000 0.00004 -0.00004 -0.00000 0.00151 D29 -3.14042 0.00000 -0.00007 0.00005 -0.00002 -3.14045 D30 1.14996 -0.00000 -0.00002 0.00002 0.00000 1.14996 D31 -1.34985 0.00000 0.00001 0.00002 0.00003 -1.34981 D32 -2.65835 -0.00000 -0.00002 0.00002 -0.00000 -2.65836 D33 -3.01850 -0.00000 -0.00000 0.00002 0.00002 -3.01848 D34 0.76488 0.00000 0.00002 0.00003 0.00005 0.76493 D35 -0.54363 -0.00000 -0.00001 0.00002 0.00002 -0.54361 D36 -0.92347 -0.00000 -0.00000 0.00001 0.00001 -0.92345 D37 2.85991 0.00000 0.00002 0.00002 0.00005 2.85996 D38 1.55141 -0.00000 -0.00001 0.00001 0.00001 1.55141 D39 -0.03818 0.00000 0.00006 -0.00004 0.00003 -0.03816 D40 -2.56367 0.00000 -0.00008 -0.00001 -0.00009 -2.56376 D41 2.45028 -0.00000 0.00004 -0.00004 0.00000 2.45028 D42 -0.07521 -0.00000 -0.00011 -0.00001 -0.00012 -0.07533 D43 0.10058 -0.00000 -0.00001 0.00004 0.00003 0.10061 D44 2.67383 0.00000 -0.00004 0.00006 0.00002 2.67385 D45 -2.36175 -0.00000 -0.00000 0.00004 0.00003 -2.36172 D46 0.21150 0.00000 -0.00004 0.00006 0.00002 0.21152 D47 -2.85237 0.00000 -0.00017 0.00005 -0.00011 -2.85249 D48 0.30369 0.00000 -0.00016 0.00003 -0.00013 0.30356 D49 -0.25709 -0.00000 -0.00003 0.00003 0.00000 -0.25709 D50 2.89896 -0.00000 -0.00002 0.00001 -0.00001 2.89895 D51 2.32218 -0.00000 -0.00017 0.00006 -0.00011 2.32207 D52 -0.80494 -0.00000 -0.00016 0.00003 -0.00013 -0.80507 D53 0.03012 -0.00000 0.00023 -0.00014 0.00009 0.03021 D54 3.04191 0.00000 0.00020 -0.00007 0.00013 3.04203 D55 -2.52129 -0.00000 0.00008 -0.00011 -0.00003 -2.52133 D56 0.49049 0.00000 0.00005 -0.00004 0.00001 0.49050 D57 1.19071 -0.00000 0.00021 -0.00015 0.00006 1.19077 D58 -2.08069 0.00000 0.00018 -0.00007 0.00010 -2.08059 D59 -0.21511 0.00000 0.00012 -0.00006 0.00006 -0.21505 D60 -2.56688 0.00000 0.00009 -0.00004 0.00006 -2.56683 D61 2.31335 -0.00000 -0.00002 -0.00003 -0.00005 2.31330 D62 -0.03842 -0.00000 -0.00004 -0.00001 -0.00005 -0.03847 D63 3.13309 0.00000 -0.00001 -0.00001 -0.00002 3.13307 D64 -0.20404 0.00000 0.00003 -0.00002 0.00000 -0.20403 D65 -0.02311 0.00000 -0.00002 0.00002 -0.00000 -0.02311 D66 2.92295 0.00000 0.00002 0.00000 0.00002 2.92297 D67 -2.84925 0.00000 0.00003 -0.00001 0.00003 -2.84922 D68 0.46826 0.00000 -0.00005 0.00002 -0.00003 0.46823 D69 0.48395 0.00000 -0.00001 0.00001 0.00000 0.48395 D70 -2.48173 0.00000 -0.00009 0.00004 -0.00006 -2.48179 D71 -0.25675 -0.00000 0.00001 -0.00002 -0.00000 -0.25675 D72 2.69655 -0.00000 0.00009 -0.00004 0.00005 2.69661 D73 2.76723 0.00000 -0.00007 0.00011 0.00004 2.76727 D74 -0.24007 0.00000 -0.00004 0.00003 -0.00000 -0.24007 D75 -0.09097 0.00000 -0.00052 0.00018 -0.00035 -0.09132 D76 3.02349 0.00000 -0.00045 0.00006 -0.00040 3.02309 D77 1.24812 0.00000 -0.00056 0.00020 -0.00036 1.24776 D78 -1.92060 -0.00000 -0.00049 0.00008 -0.00041 -1.92101 D79 -2.68754 0.00000 -0.00051 0.00016 -0.00034 -2.68788 D80 0.42693 -0.00000 -0.00044 0.00004 -0.00040 0.42653 D81 0.00538 0.00000 -0.00011 0.00026 0.00015 0.00553 D82 -3.13584 0.00000 0.00002 0.00015 0.00018 -3.13567 D83 3.14066 -0.00000 -0.00019 0.00004 -0.00015 3.14051 D84 -0.00057 -0.00000 -0.00006 -0.00007 -0.00013 -0.00069 D85 -3.13628 -0.00000 -0.00131 -0.00020 -0.00151 -3.13780 D86 0.00531 -0.00000 -0.00133 -0.00019 -0.00151 0.00380 D87 0.00492 -0.00000 -0.00144 -0.00009 -0.00154 0.00338 D88 -3.13666 -0.00000 -0.00146 -0.00008 -0.00154 -3.13820 D89 -3.14115 -0.00000 -0.00009 0.00000 -0.00009 -3.14124 D90 0.00096 -0.00000 -0.00018 -0.00001 -0.00018 0.00078 D91 0.00043 -0.00000 -0.00008 -0.00001 -0.00009 0.00034 D92 -3.14064 -0.00000 -0.00016 -0.00002 -0.00019 -3.14082 D93 3.14147 0.00000 0.00008 -0.00001 0.00007 3.14154 D94 -0.00016 0.00000 0.00007 -0.00001 0.00006 -0.00010 D95 -0.00011 0.00000 0.00006 0.00001 0.00007 -0.00004 D96 3.14143 0.00000 0.00005 0.00001 0.00006 3.14150 D97 -0.00040 0.00000 0.00004 0.00001 0.00005 -0.00035 D98 3.14150 0.00000 -0.00000 0.00000 -0.00000 3.14150 D99 3.14068 0.00000 0.00012 0.00002 0.00014 3.14082 D100 -0.00061 0.00000 0.00008 0.00001 0.00009 -0.00052 D101 0.00005 -0.00000 0.00002 -0.00000 0.00002 0.00006 D102 -3.14126 -0.00000 0.00000 -0.00001 -0.00000 -3.14126 D103 3.14133 0.00000 0.00006 0.00001 0.00007 3.14140 D104 0.00002 0.00000 0.00005 -0.00000 0.00005 0.00007 D105 0.00027 -0.00000 -0.00003 -0.00000 -0.00004 0.00023 D106 -3.14152 -0.00000 -0.00002 -0.00000 -0.00002 -3.14155 D107 3.14158 0.00000 -0.00002 0.00000 -0.00002 3.14156 D108 -0.00022 0.00000 -0.00001 0.00001 -0.00000 -0.00022 D109 -0.00024 0.00000 -0.00001 0.00000 -0.00001 -0.00024 D110 3.14140 -0.00000 0.00000 -0.00000 0.00000 3.14140 D111 3.14156 -0.00000 -0.00002 -0.00000 -0.00002 3.14154 D112 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.006349 0.000006 NO RMS Displacement 0.001107 0.000004 NO Predicted change in Energy=-1.179478D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.731630 5.276461 7.318569 2 9 0 -1.123607 7.880632 3.771133 3 9 0 3.835677 9.718377 3.962275 4 8 0 3.138277 5.677353 4.877380 5 1 0 3.375725 5.429544 3.957789 6 7 0 5.317922 7.406311 0.969678 7 7 0 4.495027 6.001305 2.519067 8 7 0 4.997063 7.112350 3.110281 9 7 0 2.017118 7.547267 8.471938 10 7 0 -0.448407 9.374054 15.437675 11 6 0 4.707758 6.227836 1.237147 12 6 0 5.477902 7.935959 2.169538 13 6 0 4.934121 7.259063 4.555131 14 6 0 3.530298 6.986923 5.059335 15 6 0 2.381176 8.044860 4.920638 16 6 0 1.044801 7.521298 4.566357 17 6 0 0.091627 8.349376 4.105093 18 6 0 0.284931 9.779776 4.193395 19 6 0 1.560604 10.218533 4.182781 20 6 0 2.590711 9.396183 4.384839 21 6 0 3.039698 7.614825 6.291455 22 6 0 2.290165 6.927784 7.363173 23 6 0 1.088711 5.482362 8.895080 24 6 0 1.332877 6.743568 9.357275 25 6 0 0.942542 7.293350 10.668681 26 6 0 0.250437 6.520853 11.608193 27 6 0 -0.109456 7.050555 12.834324 28 6 0 0.220978 8.373992 13.142854 29 6 0 0.912265 9.155916 12.213542 30 6 0 1.267014 8.615469 10.989509 31 6 0 -0.149492 8.927358 14.412487 32 1 0 4.412741 5.518815 0.476933 33 1 0 5.924757 8.891811 2.399367 34 1 0 0.837292 6.467842 4.694652 35 1 0 -0.577790 10.400392 4.429480 36 1 0 3.647152 8.419584 6.691516 37 1 0 0.578210 4.667869 9.386384 38 1 0 -0.013124 5.493425 11.386329 39 1 0 -0.645380 6.444022 13.554979 40 1 0 1.168242 10.181533 12.452970 41 1 0 1.802437 9.214769 10.264254 42 1 0 5.279398 8.255388 4.811291 43 1 0 5.594972 6.521056 5.016235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245797 0.000000 3 F 5.951666 5.292291 0.000000 4 O 2.845834 4.923604 4.201625 0.000000 5 H 3.744505 5.127052 4.313428 0.981549 0.000000 6 N 7.596457 7.040342 4.061814 4.796903 4.075358 7 N 5.585426 6.055459 4.041561 2.739956 1.910411 8 N 5.634113 6.203997 2.977597 2.938867 2.485728 9 N 2.562873 5.663290 5.325216 4.204095 5.167988 10 N 9.352150 11.781104 12.253846 11.749457 12.726780 11 C 6.837116 6.569448 4.513394 4.002199 3.132647 12 C 6.900725 6.793238 3.014601 4.231732 3.728151 13 C 4.671536 6.139794 2.757949 2.414686 2.476400 14 C 3.356341 4.910908 2.959330 1.379043 1.913825 15 C 3.719680 3.692131 2.415511 2.485993 2.959069 16 C 3.617415 2.337413 3.602924 2.807046 3.190454 17 C 4.739076 1.344635 3.989044 4.125313 4.396865 18 C 5.669171 2.401880 3.558790 5.043738 5.341632 19 C 5.855466 3.583326 2.339815 4.857348 5.126373 20 C 5.130000 4.058286 1.353629 3.791058 4.066060 21 C 2.869486 4.873991 3.237837 2.400651 3.214711 22 C 1.743794 5.046237 4.662845 2.908958 3.875539 23 C 1.714971 6.074610 7.058484 4.514494 5.441513 24 C 2.543173 6.207433 6.649776 4.946286 5.920670 25 C 3.989204 7.224267 7.695899 6.400927 7.377684 26 C 4.705668 8.071958 9.029848 7.372581 8.335889 27 C 6.079520 9.157454 10.069489 8.703242 9.673006 28 C 6.767500 9.480531 9.957733 9.170635 10.148281 29 C 6.299389 8.777551 8.771893 8.418718 9.386796 30 C 4.984039 7.639372 7.562833 7.035074 8.002616 31 C 8.197033 10.736990 11.212235 10.596708 11.574220 32 H 7.352215 6.861566 5.487890 4.584029 3.633143 33 H 7.406187 7.251459 2.736813 4.923185 4.573132 34 H 3.017311 2.587275 4.482484 2.439834 2.839836 35 H 6.319408 2.660926 4.490225 6.026347 6.368838 36 H 3.733851 5.619542 3.028392 3.327142 4.060453 37 H 2.444713 6.689475 8.095657 5.282434 6.154338 38 H 4.431469 8.057490 9.369102 7.234057 8.165267 39 H 6.775411 9.900313 11.082475 9.497609 10.454880 40 H 7.123146 9.269359 8.911881 9.030960 9.981106 41 H 4.918571 7.245846 6.640980 6.581504 7.521613 42 H 5.267552 6.497757 2.223846 3.351870 3.512525 43 H 4.666387 6.966924 3.798527 2.601243 2.690123 6 7 8 9 10 6 N 0.000000 7 N 2.247622 0.000000 8 N 2.184386 1.354989 0.000000 9 N 8.197504 6.630739 6.149519 0.000000 10 N 15.698583 14.237395 13.665032 7.611667 0.000000 11 C 1.353751 1.319049 2.091577 7.830877 15.431777 12 C 1.321281 2.197977 1.339603 7.200580 14.602490 13 C 3.608942 2.433170 1.453644 4.892171 12.323740 14 C 4.482943 2.890520 2.442528 3.774859 11.368309 15 C 4.964102 3.796318 3.315092 3.604423 10.971844 16 C 5.586491 4.290202 4.231757 4.024876 11.128698 17 C 6.167200 5.236302 5.155889 4.839445 11.391620 18 C 6.430916 5.899587 5.522000 5.127426 11.275471 19 C 5.687711 5.400351 4.754774 5.073552 11.463940 20 C 4.802145 4.316564 3.554001 4.522375 11.463067 21 C 5.792676 4.353429 3.768770 2.409302 9.945608 22 C 7.090351 5.402328 5.044646 1.299104 8.870265 23 C 9.186936 7.247471 7.169099 2.303219 7.766180 24 C 9.309758 7.570419 7.251703 1.377658 6.860298 25 C 10.640835 8.983637 8.579121 2.458632 5.385850 26 C 11.816998 10.044834 9.751658 3.743098 4.826394 27 C 13.051928 11.344899 10.983505 4.878469 3.505848 28 C 13.232590 11.694528 11.182811 5.072184 2.591217 29 C 12.202271 10.806045 10.184847 4.219960 3.506287 30 C 10.875152 9.434104 8.846178 2.835821 4.827453 31 C 14.591618 13.099114 12.550743 6.472170 1.157540 32 H 2.150533 2.099971 3.132939 8.589163 16.196217 33 H 2.149179 3.226993 2.128966 7.345308 14.520580 34 H 5.901881 4.281338 4.497701 4.101833 11.203198 35 H 7.462852 6.981054 6.605338 5.587068 11.056693 36 H 6.046290 4.896560 4.044300 2.566681 9.704634 37 H 10.040162 8.017452 8.055508 3.346281 7.734355 38 H 11.856889 9.960407 9.808969 4.102905 5.626914 39 H 13.959827 12.182411 11.890145 5.843232 3.488327 40 H 12.521489 11.279372 10.552990 4.848564 3.489132 41 H 10.100411 8.807061 8.112036 2.457448 5.644109 42 H 3.934514 3.309142 2.068740 4.954214 12.123499 43 H 4.151512 2.777745 2.083215 5.078979 12.380164 11 12 13 14 15 11 C 0.000000 12 C 2.092883 0.000000 13 C 3.481909 2.538689 0.000000 14 C 4.070841 3.611752 1.516246 0.000000 15 C 4.720453 4.143685 2.696035 1.568104 0.000000 16 C 5.116048 5.056587 3.898167 2.589648 1.478353 17 C 5.833929 5.738401 4.984082 3.819858 2.449465 18 C 6.396646 5.870486 5.300926 4.368328 2.816568 19 C 5.874266 4.960696 4.503079 3.884758 2.437749 20 C 4.942497 3.921184 3.176138 2.672509 1.468693 21 C 5.500200 4.799809 2.594268 1.467335 1.580418 22 C 6.622906 6.176725 3.871092 2.617079 2.687400 23 C 8.502774 8.397502 6.064569 4.789362 4.902351 24 C 8.808649 8.382517 6.024557 4.833237 4.740890 25 C 10.211073 9.654940 7.301327 6.185074 5.972808 26 C 11.292128 10.881963 8.498678 7.339091 7.182342 27 C 12.584790 12.072290 9.696710 8.585006 8.355736 28 C 12.902831 12.175417 9.859298 8.844142 8.507621 29 C 11.977508 11.100242 8.855769 7.920942 7.521875 30 C 10.613580 9.797204 7.529192 6.552983 6.196623 31 C 14.299297 13.510745 11.215784 10.236582 9.862975 32 H 1.080588 3.137206 4.464527 4.892080 5.500425 33 H 3.150969 1.079886 2.880025 4.054313 4.430700 34 H 5.195426 5.483323 4.174866 2.766716 2.218475 35 H 7.452398 6.917526 6.345463 5.378185 3.813822 36 H 5.973172 4.902430 2.750861 2.174900 2.208874 37 H 9.268049 9.315055 7.002089 5.728541 5.881976 38 H 11.217486 11.003026 8.617307 7.403867 7.351711 39 H 13.432491 13.013406 10.620376 9.481931 9.288411 40 H 12.407844 11.373862 9.224887 8.393491 7.922916 41 H 9.942400 8.981582 6.798994 5.919458 5.500714 42 H 4.148764 2.668388 1.085126 2.174829 2.907915 43 H 3.892895 3.181091 1.092700 2.117018 3.558034 16 17 18 19 20 16 C 0.000000 17 C 1.344254 0.000000 18 C 2.411893 1.446100 0.000000 19 C 2.772771 2.378587 1.349060 0.000000 20 C 2.436797 2.723873 2.345297 1.333494 0.000000 21 C 2.639000 3.743109 4.083823 3.662447 2.647642 22 C 3.118552 4.179663 4.711933 4.634240 3.879922 23 C 4.785083 5.670795 6.420254 6.697742 6.157618 24 C 4.862175 5.630696 6.081317 6.237197 5.774395 25 C 6.107435 6.702233 6.967359 7.141820 6.828252 26 C 7.156769 7.724326 8.099444 8.397983 8.119190 27 C 8.361410 8.827618 9.070273 9.363460 9.175329 28 C 8.658063 9.038719 9.059422 9.245531 9.130352 29 C 7.821060 8.189683 8.068799 8.126662 8.010212 30 C 6.519468 6.989100 6.964715 6.999111 6.781102 31 C 10.017465 10.326402 10.263781 10.451720 10.405875 32 H 5.663599 6.312500 7.000478 6.629882 5.798751 33 H 5.512542 6.101569 5.984534 4.897610 3.913100 34 H 1.081337 2.108025 3.394889 3.853943 3.427192 35 H 3.307676 2.181745 1.088663 2.160246 3.324127 36 H 3.477851 4.397303 4.404006 3.726077 2.718560 37 H 5.620713 6.456182 7.292787 7.671535 7.170952 38 H 7.193295 7.822009 8.378541 8.757533 8.428069 39 H 9.209373 9.668190 9.981583 10.341731 10.162628 40 H 8.324106 8.614113 8.316384 8.279574 8.230123 41 H 5.992318 6.450662 6.283104 6.168496 5.934796 42 H 4.304729 5.236460 5.258351 4.251868 2.951663 43 H 4.680483 5.870242 6.284334 5.535530 4.206019 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890066 2.424762 0.000000 24 C 3.615464 2.219635 1.365240 0.000000 25 C 4.864310 3.588329 2.539036 1.474587 0.000000 26 C 6.102823 4.727184 3.023598 2.507570 1.399444 27 C 7.283180 5.975512 4.405960 3.776829 2.419847 28 C 7.447361 6.306961 5.211340 4.269099 2.794633 29 C 6.478584 5.512646 4.953617 3.762260 2.420055 30 C 5.120098 4.128611 3.772901 2.484459 1.398646 31 C 8.822972 7.722891 6.621399 5.702765 4.228310 32 H 6.331443 7.342399 9.050729 9.478716 10.911598 33 H 5.010250 6.458098 8.786692 8.608879 9.785657 34 H 2.952277 3.073010 4.321802 4.696987 6.031713 35 H 4.930776 5.375009 6.848782 6.426988 7.133915 36 H 1.084752 2.125560 4.475331 3.907835 4.939753 37 H 4.931740 3.483014 1.079532 2.208822 2.944516 38 H 6.306965 4.852660 2.724057 2.737086 2.160567 39 H 8.228570 6.869491 5.064240 4.650156 3.401995 40 H 6.932143 6.144235 5.894668 4.629258 3.402386 41 H 4.458000 3.726184 4.039171 2.673935 2.143556 42 H 2.759975 4.148512 6.475250 6.206980 7.351385 43 H 3.058095 4.073733 6.035786 6.087659 7.361501 26 27 28 29 30 26 C 0.000000 27 C 1.383296 0.000000 28 C 2.406279 1.398521 0.000000 29 C 2.783528 2.421121 1.397463 0.000000 30 C 2.409070 2.783338 2.406117 1.384264 0.000000 31 C 3.716891 2.452466 1.433678 2.452535 3.717599 32 H 11.926181 13.247702 13.643623 12.776143 11.401715 33 H 11.073473 12.193862 12.174717 11.023287 9.775554 34 H 6.938606 8.215239 8.682474 7.985304 6.664997 35 H 8.201871 9.059920 8.981492 8.022506 7.044375 36 H 6.270292 7.329423 7.304828 6.206011 4.916927 37 H 2.911601 4.247161 5.289048 5.314790 4.316018 38 H 1.083649 2.128526 3.381989 3.867101 3.397555 39 H 2.144381 1.083716 2.155274 3.402952 3.867050 40 H 3.867376 3.403082 2.154171 1.083854 2.145700 41 H 3.387043 3.865801 3.390318 2.143734 1.082512 42 H 8.631161 9.739632 9.747647 8.641535 7.375586 43 H 8.486340 9.692440 9.917415 8.981730 7.667972 31 32 33 34 35 31 C 0.000000 32 H 15.054295 0.000000 33 H 13.461531 4.166419 0.000000 34 H 10.072700 5.610137 6.084920 0.000000 35 H 10.100183 8.022333 6.977126 4.187807 0.000000 36 H 8.618918 6.900842 4.881907 3.961322 5.185609 37 H 6.628312 9.736839 9.759387 5.031836 7.666097 38 H 4.579097 11.773014 11.294819 6.815514 8.531994 39 H 2.673608 14.052611 13.175965 8.983556 9.946465 40 H 2.673778 13.254930 11.196550 8.607701 8.214190 41 H 4.593525 10.782644 8.885621 6.284710 6.412158 42 H 11.050220 5.198710 2.576605 4.789700 6.249277 43 H 11.272920 4.796604 3.546439 4.768832 7.314131 36 37 38 39 40 36 H 0.000000 37 H 5.545817 0.000000 38 H 6.633348 2.242989 0.000000 39 H 8.332815 4.693515 2.450801 0.000000 40 H 6.514891 6.336606 4.950930 4.297981 0.000000 41 H 4.098750 4.789957 4.289956 4.949517 2.475341 42 H 2.495282 7.476826 8.880899 10.716162 8.888582 43 H 3.194523 6.906548 8.548969 10.576298 9.396811 41 42 43 41 H 0.000000 42 H 6.537926 0.000000 43 H 7.012925 1.774682 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202148 0.0637676 0.0616364 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4166880663 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000871 -0.000754 0.000491 Rot= 1.000000 0.000015 -0.000011 -0.000041 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35852547. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1516. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3306 1211. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1516. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1177 245. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945792 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000013008 -0.000004728 -0.000003825 2 9 -0.000010872 -0.000008385 -0.000002411 3 9 -0.000010392 -0.000004430 0.000006428 4 8 0.000004649 -0.000015039 -0.000016270 5 1 -0.000006457 0.000000388 0.000007312 6 7 0.000008723 0.000003320 -0.000027673 7 7 -0.000004903 0.000012258 0.000002838 8 7 0.000000072 -0.000003347 -0.000017870 9 7 -0.000009432 0.000000116 0.000001574 10 7 0.000007227 -0.000014525 -0.000030967 11 6 -0.000001595 -0.000009558 0.000017238 12 6 -0.000005531 -0.000009029 0.000033423 13 6 -0.000009111 -0.000006153 0.000003960 14 6 0.000010489 0.000028139 -0.000003450 15 6 -0.000000935 -0.000017807 0.000008169 16 6 -0.000004909 0.000011281 -0.000001197 17 6 0.000018322 0.000007093 -0.000000402 18 6 -0.000000650 0.000000874 0.000000957 19 6 -0.000001454 -0.000007199 -0.000003525 20 6 0.000019015 0.000018331 -0.000007288 21 6 -0.000002221 -0.000006473 0.000009553 22 6 0.000006735 -0.000003625 0.000002178 23 6 0.000014025 0.000006955 -0.000000762 24 6 -0.000005522 0.000004759 -0.000000182 25 6 0.000001408 0.000008280 0.000000227 26 6 0.000003033 0.000002900 -0.000010994 27 6 -0.000001261 0.000010725 0.000008365 28 6 -0.000004239 -0.000008456 -0.000000333 29 6 -0.000002212 0.000006011 0.000009312 30 6 -0.000001863 -0.000021764 -0.000007495 31 6 -0.000007653 0.000015488 0.000031904 32 1 0.000001273 0.000002260 -0.000003562 33 1 -0.000000437 0.000001815 -0.000000304 34 1 -0.000000953 -0.000002027 -0.000001885 35 1 0.000006086 0.000004349 0.000003851 36 1 0.000001662 0.000003498 -0.000002421 37 1 0.000000186 -0.000003322 -0.000002624 38 1 -0.000002698 -0.000001180 -0.000001032 39 1 -0.000001136 0.000000344 -0.000001046 40 1 -0.000000529 -0.000002948 0.000000288 41 1 0.000001244 0.000001686 -0.000001583 42 1 -0.000001170 0.000001627 0.000000972 43 1 0.000006996 -0.000002503 0.000000555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033423 RMS 0.000009426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034775 RMS 0.000004664 Search for a local minimum. Step number 19 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.05D-08 DEPred=-1.18D-08 R= 8.93D-01 Trust test= 8.93D-01 RLast= 3.31D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00073 0.00202 0.00518 0.01022 0.01093 Eigenvalues --- 0.01414 0.01461 0.01548 0.01735 0.01804 Eigenvalues --- 0.01854 0.01883 0.01966 0.02096 0.02118 Eigenvalues --- 0.02126 0.02170 0.02175 0.02206 0.02209 Eigenvalues --- 0.02228 0.02235 0.02239 0.02334 0.02396 Eigenvalues --- 0.02425 0.02497 0.02513 0.02537 0.02615 Eigenvalues --- 0.02999 0.03332 0.03720 0.04384 0.04731 Eigenvalues --- 0.05157 0.05531 0.05786 0.06434 0.06547 Eigenvalues --- 0.08592 0.08819 0.09343 0.11150 0.12568 Eigenvalues --- 0.13183 0.15820 0.15859 0.15951 0.15994 Eigenvalues --- 0.16000 0.16001 0.16008 0.16098 0.16445 Eigenvalues --- 0.16915 0.17917 0.18065 0.20497 0.21187 Eigenvalues --- 0.22028 0.22760 0.22920 0.23130 0.23571 Eigenvalues --- 0.23930 0.24145 0.24340 0.24713 0.25000 Eigenvalues --- 0.25034 0.25402 0.25881 0.26118 0.27918 Eigenvalues --- 0.29560 0.30240 0.31549 0.31677 0.32891 Eigenvalues --- 0.33247 0.33402 0.34636 0.34998 0.35078 Eigenvalues --- 0.35261 0.35302 0.35392 0.35437 0.35475 Eigenvalues --- 0.35513 0.35664 0.35718 0.35808 0.35908 Eigenvalues --- 0.35985 0.36153 0.36331 0.40414 0.42187 Eigenvalues --- 0.42752 0.43504 0.45086 0.46030 0.46697 Eigenvalues --- 0.47002 0.47749 0.48177 0.49447 0.49918 Eigenvalues --- 0.50450 0.51458 0.52477 0.53149 0.54398 Eigenvalues --- 0.56210 0.56375 0.57546 0.60028 0.61074 Eigenvalues --- 0.64909 0.65930 1.65607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-9.10939198D-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: 1.48628 -0.48628 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00049878 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29529 0.00000 0.00001 0.00000 0.00001 3.29530 R2 3.24083 -0.00000 -0.00000 -0.00000 -0.00001 3.24082 R3 2.54099 0.00001 -0.00001 0.00002 0.00000 2.54100 R4 2.55799 -0.00001 0.00001 -0.00002 -0.00000 2.55799 R5 1.85486 -0.00001 -0.00001 -0.00001 -0.00002 1.85484 R6 2.60601 0.00002 -0.00000 0.00002 0.00002 2.60603 R7 2.55822 0.00001 0.00001 0.00001 0.00002 2.55823 R8 2.49686 0.00002 -0.00001 0.00002 0.00001 2.49687 R9 2.56056 -0.00001 0.00000 -0.00001 -0.00001 2.56055 R10 2.49264 -0.00000 -0.00000 -0.00000 -0.00001 2.49263 R11 2.53148 -0.00002 0.00001 -0.00002 -0.00001 2.53147 R12 2.74699 -0.00000 -0.00000 0.00000 -0.00000 2.74699 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45496 R14 2.60340 -0.00001 0.00000 -0.00000 0.00000 2.60340 R15 2.18743 -0.00003 0.00002 -0.00001 0.00001 2.18744 R16 2.04202 0.00000 -0.00000 0.00000 -0.00000 2.04201 R17 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86529 -0.00001 0.00001 -0.00002 -0.00001 2.86528 R19 2.05059 0.00000 -0.00000 0.00000 0.00000 2.05059 R20 2.06490 0.00001 -0.00000 0.00001 0.00000 2.06491 R21 2.96329 -0.00001 -0.00002 -0.00003 -0.00005 2.96324 R22 2.77286 0.00000 -0.00001 0.00001 0.00001 2.77287 R23 2.79368 -0.00000 -0.00001 0.00000 -0.00000 2.79368 R24 2.77543 0.00001 -0.00002 0.00001 -0.00000 2.77543 R25 2.98656 -0.00000 0.00003 -0.00000 0.00003 2.98659 R26 2.54027 -0.00001 0.00000 -0.00001 -0.00001 2.54027 R27 2.04343 0.00000 -0.00000 0.00000 0.00000 2.04343 R28 2.73273 0.00000 0.00000 0.00000 0.00001 2.73274 R29 2.54935 -0.00000 0.00001 -0.00000 0.00000 2.54936 R30 2.05728 -0.00000 0.00000 -0.00000 -0.00000 2.05727 R31 2.51994 -0.00000 0.00000 -0.00000 -0.00000 2.51994 R32 2.79169 -0.00000 -0.00000 -0.00000 -0.00001 2.79168 R33 2.04988 0.00000 -0.00000 0.00000 -0.00000 2.04988 R34 2.57993 -0.00000 0.00000 -0.00000 -0.00000 2.57993 R35 2.04002 0.00000 -0.00000 0.00000 -0.00000 2.04002 R36 2.78657 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64457 -0.00000 0.00000 -0.00000 -0.00000 2.64456 R38 2.64306 -0.00001 0.00000 -0.00001 -0.00001 2.64305 R39 2.61405 0.00001 -0.00000 0.00001 0.00001 2.61406 R40 2.04780 0.00000 -0.00000 0.00000 -0.00000 2.04780 R41 2.64282 -0.00001 0.00000 -0.00001 -0.00000 2.64282 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04792 R43 2.64082 -0.00000 0.00000 -0.00000 0.00000 2.64082 R44 2.70926 0.00000 -0.00000 0.00000 -0.00000 2.70926 R45 2.61588 0.00001 -0.00000 0.00001 0.00001 2.61589 R46 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 0.00000 -0.00000 0.00000 0.00000 2.04565 A1 1.55366 -0.00001 0.00000 -0.00000 -0.00000 1.55366 A2 1.86983 0.00001 -0.00000 0.00002 0.00001 1.86984 A3 1.79683 -0.00001 0.00000 -0.00002 -0.00002 1.79681 A4 1.79617 0.00000 0.00000 -0.00000 -0.00000 1.79617 A5 1.90785 0.00001 -0.00000 0.00001 0.00000 1.90785 A6 2.09486 -0.00000 -0.00001 0.00001 -0.00000 2.09485 A7 2.28035 -0.00001 0.00001 -0.00001 -0.00000 2.28035 A8 1.95485 0.00000 -0.00000 0.00000 0.00000 1.95486 A9 1.99787 0.00000 -0.00000 0.00001 0.00001 1.99788 A10 2.15945 -0.00001 0.00001 -0.00002 -0.00001 2.15944 A11 2.12586 0.00000 -0.00000 0.00001 0.00000 2.12587 A12 1.92603 0.00000 0.00000 0.00001 0.00001 1.92603 A13 2.21204 -0.00000 0.00001 -0.00001 0.00001 2.21204 A14 2.14512 -0.00000 -0.00002 0.00000 -0.00001 2.14511 A15 1.93103 -0.00001 0.00000 -0.00001 -0.00001 1.93102 A16 1.88970 0.00000 0.00001 -0.00001 -0.00000 1.88970 A17 1.90189 -0.00000 -0.00000 0.00001 0.00001 1.90190 A18 1.96156 0.00000 -0.00000 -0.00001 -0.00001 1.96155 A19 1.87381 0.00000 -0.00001 0.00002 0.00001 1.87382 A20 1.90506 -0.00000 0.00000 -0.00000 -0.00000 1.90506 A21 1.97117 -0.00000 0.00000 -0.00000 -0.00000 1.97116 A22 2.00500 0.00000 -0.00000 -0.00001 -0.00001 2.00498 A23 2.00657 0.00000 -0.00000 0.00001 0.00001 2.00658 A24 2.12701 0.00000 -0.00001 -0.00001 -0.00002 2.12699 A25 2.10829 0.00000 -0.00000 0.00001 0.00001 2.10829 A26 2.03163 0.00000 0.00001 0.00001 0.00003 2.03166 A27 2.15132 -0.00001 0.00002 -0.00002 -0.00000 2.15132 A28 1.94700 -0.00000 -0.00000 -0.00001 -0.00001 1.94699 A29 2.08077 0.00000 0.00000 0.00001 0.00001 2.08078 A30 2.10289 -0.00000 -0.00003 0.00001 -0.00002 2.10287 A31 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A32 2.08295 -0.00000 -0.00000 -0.00000 -0.00000 2.08295 A33 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09991 A34 2.10751 -0.00001 0.00001 -0.00001 -0.00000 2.10751 A35 2.07235 0.00001 -0.00000 0.00002 0.00001 2.07237 A36 2.08701 -0.00000 -0.00001 -0.00001 -0.00001 2.08699 A37 2.03490 -0.00000 0.00001 -0.00002 -0.00000 2.03490 A38 2.06144 0.00001 -0.00002 0.00002 0.00000 2.06145 A39 2.17202 -0.00000 0.00001 -0.00001 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0.00000 -0.00000 0.00000 0.00000 2.12018 A59 2.08866 -0.00000 -0.00000 0.00000 -0.00000 2.08866 A60 2.07434 -0.00000 0.00000 -0.00000 -0.00000 2.07434 A61 2.10873 0.00000 -0.00000 0.00000 0.00000 2.10873 A62 2.10157 -0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.07289 -0.00000 -0.00000 -0.00000 -0.00000 2.07288 A64 2.09029 0.00000 -0.00000 0.00000 -0.00000 2.09029 A65 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A66 2.09413 -0.00000 0.00000 0.00000 0.00000 2.09413 A67 2.09401 -0.00000 0.00001 -0.00000 0.00000 2.09401 A68 2.09390 0.00000 -0.00001 0.00000 -0.00000 2.09389 A69 2.09528 0.00000 -0.00000 -0.00000 -0.00000 2.09528 A70 2.09018 0.00000 -0.00000 -0.00000 -0.00001 2.09017 A71 2.09370 -0.00000 0.00000 0.00000 0.00000 2.09370 A72 2.09931 0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10882 0.00000 0.00000 0.00001 0.00001 2.10883 A74 2.07646 -0.00000 -0.00000 0.00000 -0.00000 2.07646 A75 2.09790 -0.00000 0.00000 -0.00001 -0.00000 2.09790 A76 3.14158 -0.00000 0.00003 0.00001 0.00003 3.14161 A77 3.14185 -0.00000 0.00002 0.00001 0.00002 3.14187 D1 0.00932 -0.00001 0.00010 -0.00021 -0.00011 0.00921 D2 3.12522 -0.00000 0.00007 -0.00012 -0.00005 3.12518 D3 -0.00801 0.00001 -0.00009 0.00021 0.00012 -0.00788 D4 3.13956 0.00000 0.00004 0.00009 0.00013 3.13969 D5 -0.81277 -0.00000 0.00004 -0.00005 -0.00000 -0.81277 D6 1.73394 -0.00000 0.00003 -0.00008 -0.00006 1.73388 D7 2.95491 -0.00000 0.00005 -0.00008 -0.00003 2.95488 D8 -0.00822 0.00000 0.00001 -0.00003 -0.00002 -0.00823 D9 3.13401 -0.00000 0.00001 -0.00004 -0.00003 3.13398 D10 0.00770 0.00000 -0.00004 0.00010 0.00006 0.00776 D11 -3.13192 0.00000 -0.00001 0.00001 -0.00000 -3.13192 D12 -0.00011 0.00000 -0.00004 0.00011 0.00007 -0.00004 D13 3.12619 0.00000 -0.00002 0.00010 0.00009 3.12628 D14 0.00527 -0.00000 0.00002 -0.00005 -0.00003 0.00524 D15 -3.13694 -0.00000 0.00002 -0.00004 -0.00002 -3.13696 D16 -0.00505 -0.00000 0.00005 -0.00014 -0.00009 -0.00514 D17 3.13466 -0.00000 0.00002 -0.00005 -0.00003 3.13463 D18 -3.12919 -0.00000 0.00002 -0.00013 -0.00011 -3.12930 D19 0.01052 -0.00000 -0.00001 -0.00004 -0.00004 0.01047 D20 -0.87153 0.00000 -0.00009 0.00011 0.00002 -0.87151 D21 -3.02829 0.00000 -0.00010 0.00013 0.00003 -3.02825 D22 1.18478 0.00000 -0.00010 0.00013 0.00003 1.18481 D23 2.25104 0.00000 -0.00006 0.00010 0.00004 2.25108 D24 0.09428 0.00000 -0.00007 0.00012 0.00005 0.09434 D25 -1.97584 0.00000 -0.00007 0.00012 0.00005 -1.97579 D26 -0.00789 0.00000 -0.00007 0.00015 0.00007 -0.00782 D27 -3.12535 0.00000 -0.00005 0.00006 0.00001 -3.12534 D28 0.00151 0.00000 -0.00000 0.00002 0.00002 0.00153 D29 -3.14045 -0.00000 -0.00001 -0.00004 -0.00005 -3.14050 D30 1.14996 -0.00000 0.00000 -0.00001 -0.00001 1.14995 D31 -1.34981 0.00000 0.00002 0.00003 0.00004 -1.34977 D32 -2.65836 -0.00000 -0.00000 0.00002 0.00002 -2.65834 D33 -3.01848 -0.00000 0.00001 -0.00003 -0.00002 -3.01851 D34 0.76493 -0.00000 0.00003 0.00001 0.00003 0.76496 D35 -0.54361 -0.00000 0.00001 0.00000 0.00001 -0.54361 D36 -0.92345 -0.00000 0.00001 -0.00003 -0.00002 -0.92347 D37 2.85996 0.00000 0.00002 0.00001 0.00004 2.85999 D38 1.55141 0.00000 0.00000 0.00001 0.00001 1.55143 D39 -0.03816 0.00000 0.00001 0.00002 0.00003 -0.03812 D40 -2.56376 0.00000 -0.00004 0.00005 0.00000 -2.56375 D41 2.45028 -0.00000 0.00000 -0.00002 -0.00002 2.45026 D42 -0.07533 -0.00000 -0.00006 0.00001 -0.00005 -0.07537 D43 0.10061 -0.00000 0.00002 -0.00001 0.00001 0.10062 D44 2.67385 0.00000 0.00001 0.00003 0.00004 2.67389 D45 -2.36172 -0.00000 0.00002 -0.00004 -0.00002 -2.36174 D46 0.21152 0.00000 0.00001 0.00001 0.00002 0.21153 D47 -2.85249 0.00000 -0.00006 -0.00001 -0.00006 -2.85255 D48 0.30356 0.00000 -0.00006 -0.00001 -0.00008 0.30348 D49 -0.25709 -0.00000 0.00000 -0.00004 -0.00003 -0.25712 D50 2.89895 -0.00000 -0.00001 -0.00004 -0.00005 2.89890 D51 2.32207 -0.00000 -0.00005 -0.00003 -0.00008 2.32199 D52 -0.80507 -0.00000 -0.00006 -0.00003 -0.00009 -0.80517 D53 0.03021 -0.00000 0.00004 0.00001 0.00006 0.03027 D54 3.04203 -0.00000 0.00006 0.00000 0.00007 3.04210 D55 -2.52133 -0.00000 -0.00002 0.00003 0.00002 -2.52131 D56 0.49050 -0.00000 0.00000 0.00002 0.00003 0.49053 D57 1.19077 -0.00000 0.00003 0.00002 0.00005 1.19082 D58 -2.08059 -0.00000 0.00005 0.00001 0.00006 -2.08053 D59 -0.21505 -0.00000 0.00003 -0.00000 0.00003 -0.21502 D60 -2.56683 0.00000 0.00003 0.00001 0.00004 -2.56679 D61 2.31330 -0.00000 -0.00002 0.00001 -0.00002 2.31329 D62 -0.03847 -0.00000 -0.00002 0.00002 -0.00001 -0.03848 D63 3.13307 0.00000 -0.00001 0.00002 0.00001 3.13308 D64 -0.20403 0.00000 0.00000 0.00000 0.00001 -0.20403 D65 -0.02311 0.00000 -0.00000 0.00003 0.00003 -0.02308 D66 2.92297 0.00000 0.00001 0.00001 0.00002 2.92299 D67 -2.84922 -0.00000 0.00001 0.00002 0.00003 -2.84919 D68 0.46823 0.00000 -0.00002 0.00006 0.00004 0.46827 D69 0.48395 0.00000 0.00000 0.00004 0.00004 0.48399 D70 -2.48179 0.00000 -0.00003 0.00008 0.00005 -2.48174 D71 -0.25675 -0.00000 -0.00000 -0.00005 -0.00005 -0.25681 D72 2.69661 -0.00000 0.00003 -0.00008 -0.00006 2.69655 D73 2.76727 0.00000 0.00002 0.00001 0.00002 2.76729 D74 -0.24007 0.00000 -0.00000 0.00002 0.00002 -0.24006 D75 -0.09132 0.00000 -0.00017 0.00002 -0.00015 -0.09147 D76 3.02309 0.00000 -0.00019 0.00011 -0.00008 3.02301 D77 1.24776 0.00000 -0.00017 0.00000 -0.00017 1.24759 D78 -1.92101 0.00000 -0.00020 0.00010 -0.00010 -1.92111 D79 -2.68788 -0.00000 -0.00017 -0.00002 -0.00019 -2.68807 D80 0.42653 0.00000 -0.00019 0.00007 -0.00012 0.42641 D81 0.00553 -0.00001 0.00007 -0.00018 -0.00011 0.00542 D82 -3.13567 -0.00000 0.00009 -0.00011 -0.00003 -3.13569 D83 3.14051 -0.00000 -0.00007 -0.00005 -0.00012 3.14039 D84 -0.00069 0.00000 -0.00006 0.00003 -0.00004 -0.00073 D85 -3.13780 -0.00000 -0.00074 -0.00004 -0.00077 -3.13857 D86 0.00380 -0.00000 -0.00074 -0.00004 -0.00078 0.00303 D87 0.00338 -0.00000 -0.00075 -0.00011 -0.00086 0.00253 D88 -3.13820 -0.00000 -0.00075 -0.00012 -0.00086 -3.13906 D89 -3.14124 -0.00000 -0.00004 -0.00000 -0.00005 -3.14129 D90 0.00078 -0.00000 -0.00009 -0.00001 -0.00010 0.00068 D91 0.00034 -0.00000 -0.00004 0.00000 -0.00004 0.00030 D92 -3.14082 -0.00000 -0.00009 -0.00000 -0.00009 -3.14091 D93 3.14154 0.00000 0.00003 0.00001 0.00004 3.14158 D94 -0.00010 0.00000 0.00003 0.00001 0.00004 -0.00007 D95 -0.00004 0.00000 0.00003 0.00000 0.00003 -0.00001 D96 3.14150 0.00000 0.00003 0.00000 0.00003 3.14153 D97 -0.00035 0.00000 0.00002 -0.00000 0.00002 -0.00033 D98 3.14150 0.00000 -0.00000 -0.00000 -0.00000 3.14150 D99 3.14082 0.00000 0.00007 0.00000 0.00007 3.14089 D100 -0.00052 0.00000 0.00004 0.00000 0.00005 -0.00047 D101 0.00006 0.00000 0.00001 -0.00000 0.00001 0.00007 D102 -3.14126 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14140 0.00000 0.00003 -0.00000 0.00003 3.14143 D104 0.00007 0.00000 0.00002 -0.00000 0.00002 0.00009 D105 0.00023 -0.00000 -0.00002 0.00000 -0.00002 0.00021 D106 -3.14155 -0.00000 -0.00001 0.00000 -0.00001 -3.14156 D107 3.14156 -0.00000 -0.00001 0.00000 -0.00001 3.14155 D108 -0.00022 0.00000 -0.00000 0.00000 0.00000 -0.00022 D109 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14154 -0.00000 -0.00001 -0.00000 -0.00001 3.14153 D112 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.000035 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.002867 0.000006 NO RMS Displacement 0.000499 0.000004 NO Predicted change in Energy=-8.198415D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.731537 5.276510 7.318566 2 9 0 -1.123667 7.880107 3.770951 3 9 0 3.835412 9.718392 3.962142 4 8 0 3.138444 5.677366 4.877419 5 1 0 3.375934 5.429556 3.957848 6 7 0 5.318069 7.406406 0.969728 7 7 0 4.495170 6.001426 2.519153 8 7 0 4.997077 7.112543 3.110331 9 7 0 2.017007 7.547333 8.471911 10 7 0 -0.448023 9.374036 15.437842 11 6 0 4.707996 6.227884 1.237239 12 6 0 5.477859 7.936159 2.169574 13 6 0 4.934097 7.259299 4.555175 14 6 0 3.530301 6.986998 5.059354 15 6 0 2.381069 8.044762 4.920532 16 6 0 1.044767 7.521044 4.566219 17 6 0 0.091506 8.349003 4.104928 18 6 0 0.284655 9.779428 4.193229 19 6 0 1.560281 10.218325 4.182594 20 6 0 2.590470 9.396088 4.384691 21 6 0 3.039573 7.614896 6.291429 22 6 0 2.290079 6.927835 7.363158 23 6 0 1.088752 5.482380 8.895131 24 6 0 1.332822 6.743621 9.357280 25 6 0 0.942527 7.293396 10.668699 26 6 0 0.249680 6.521171 11.607885 27 6 0 -0.110115 7.050850 12.834060 28 6 0 0.221146 8.373994 13.142945 29 6 0 0.913149 9.155661 12.213948 30 6 0 1.267800 8.615231 10.989874 31 6 0 -0.149223 8.927334 14.412618 32 1 0 4.413113 5.518785 0.477047 33 1 0 5.924588 8.892072 2.399392 34 1 0 0.837385 6.467560 4.694500 35 1 0 -0.578125 10.399952 4.429338 36 1 0 3.646893 8.419769 6.691464 37 1 0 0.578398 4.667835 9.386501 38 1 0 -0.014588 5.493991 11.385719 39 1 0 -0.646620 6.444528 13.554458 40 1 0 1.169759 10.181053 12.453647 41 1 0 1.803773 9.214329 10.264859 42 1 0 5.279230 8.255683 4.811303 43 1 0 5.595043 6.521403 5.016320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245615 0.000000 3 F 5.951655 5.292288 0.000000 4 O 2.845922 4.923609 4.201594 0.000000 5 H 3.744581 5.127040 4.313381 0.981541 0.000000 6 N 7.596539 7.040398 4.061784 4.796915 4.075376 7 N 5.585476 6.055392 4.041452 2.739916 1.910385 8 N 5.634183 6.203957 2.977499 2.938852 2.485726 9 N 2.562877 5.663355 5.325233 4.204137 5.168019 10 N 9.352157 11.781539 12.253901 11.749495 12.726815 11 C 6.837175 6.569462 4.513329 4.002184 3.132640 12 C 6.900781 6.793210 3.014513 4.231718 3.728146 13 C 4.671635 6.139781 2.757886 2.414689 2.476415 14 C 3.356391 4.910910 2.959304 1.379053 1.913836 15 C 3.719635 3.692130 2.415505 2.485969 2.959024 16 C 3.617320 2.337409 3.602908 2.807041 3.190420 17 C 4.738923 1.344637 3.989041 4.125314 4.396848 18 C 5.668992 2.401897 3.558793 5.043723 5.341610 19 C 5.855355 3.583335 2.339818 4.857333 5.126345 20 C 5.129943 4.058287 1.353628 3.791035 4.066021 21 C 2.869498 4.873983 3.237845 2.400670 3.214724 22 C 1.743799 5.046230 4.662850 2.909002 3.875572 23 C 1.714967 6.074629 7.058493 4.514561 5.441576 24 C 2.543176 6.207496 6.649792 4.946344 5.920720 25 C 3.989205 7.224425 7.695927 6.400978 7.377729 26 C 4.705671 8.071575 9.029789 7.372661 8.335955 27 C 6.079526 9.157232 10.069454 8.703317 9.673069 28 C 6.767502 9.480860 9.957784 9.170678 10.148320 29 C 6.299391 8.778374 8.772034 8.418736 9.386817 30 C 4.984036 7.640181 7.562977 7.035088 8.002634 31 C 8.197033 10.737378 11.212294 10.596747 11.574255 32 H 7.352274 6.861602 5.487834 4.584017 3.633137 33 H 7.406230 7.251423 2.736722 4.923165 4.573121 34 H 3.017255 2.587268 4.482458 2.439824 2.839778 35 H 6.319165 2.660960 4.490223 6.026316 6.368808 36 H 3.733889 5.619508 3.028393 3.327168 4.060473 37 H 2.444702 6.689553 8.095674 5.282500 6.154404 38 H 4.431476 8.056569 9.368968 7.234169 8.165357 39 H 6.775415 9.899771 11.082388 9.497697 10.454952 40 H 7.123145 9.270564 8.912094 9.030954 9.981108 41 H 4.918565 7.247130 6.641226 6.581486 7.521608 42 H 5.267634 6.497729 2.223781 3.351873 3.512537 43 H 4.666559 6.966928 3.798465 2.601263 2.690155 6 7 8 9 10 6 N 0.000000 7 N 2.247632 0.000000 8 N 2.184393 1.354984 0.000000 9 N 8.197537 6.630720 6.149504 0.000000 10 N 15.698589 14.237352 13.664955 7.611663 0.000000 11 C 1.353759 1.319046 2.091569 7.830890 15.431783 12 C 1.321287 2.197970 1.339596 7.200565 14.602415 13 C 3.608948 2.433164 1.453643 4.892156 12.323626 14 C 4.482974 2.890492 2.442516 3.774861 11.368291 15 C 4.964103 3.796218 3.315021 3.604478 10.971989 16 C 5.586501 4.290105 4.231695 4.024968 11.128980 17 C 6.167246 5.236225 5.155840 4.839501 11.391959 18 C 6.430976 5.899515 5.521945 5.127417 11.275748 19 C 5.687738 5.400263 4.754703 5.073562 11.464150 20 C 4.802145 4.316462 3.553918 4.522402 11.463205 21 C 5.792712 4.353403 3.768762 2.409296 9.945590 22 C 7.090395 5.402319 5.044650 1.299107 8.870266 23 C 9.187002 7.247496 7.169125 2.303216 7.766191 24 C 9.309806 7.570421 7.251706 1.377658 6.860301 25 C 10.640872 8.983627 8.579103 2.458632 5.385854 26 C 11.817046 10.044868 9.751714 3.743099 4.826407 27 C 13.051972 11.344922 10.983539 4.878472 3.505860 28 C 13.232613 11.694499 11.182760 5.072183 2.591221 29 C 12.202282 10.805976 10.184726 4.219960 3.506276 30 C 10.875167 9.434035 8.846060 2.835817 4.827448 31 C 14.591634 13.099077 12.550679 6.472168 1.157544 32 H 2.150533 2.099970 3.132932 8.589190 16.196265 33 H 2.149188 3.226982 2.128952 7.345270 14.520455 34 H 5.901854 4.281216 4.497626 4.101982 11.203539 35 H 7.462929 6.980986 6.605280 5.586997 11.056971 36 H 6.046320 4.896543 4.044298 2.566644 9.704540 37 H 10.040235 8.017483 8.055534 3.346279 7.734378 38 H 11.856957 9.960492 9.809105 4.102910 5.626928 39 H 13.959876 12.182459 11.890221 5.843234 3.488351 40 H 12.521482 11.279265 10.552804 4.848560 3.489114 41 H 10.100411 8.806948 8.111841 2.457439 5.644099 42 H 3.934523 3.309135 2.068740 4.954181 12.123344 43 H 4.151487 2.777757 2.083219 5.078975 12.379996 11 12 13 14 15 11 C 0.000000 12 C 2.092878 0.000000 13 C 3.481902 2.538683 0.000000 14 C 4.070845 3.611747 1.516241 0.000000 15 C 4.720412 4.143631 2.695995 1.568079 0.000000 16 C 5.116016 5.056534 3.898143 2.589646 1.478351 17 C 5.833932 5.738365 4.984061 3.819855 2.449463 18 C 6.396662 5.870451 5.300884 4.368301 2.816556 19 C 5.874252 4.960640 4.503030 3.884734 2.437749 20 C 4.942457 3.921116 3.176085 2.672483 1.468692 21 C 5.500207 4.799806 2.594272 1.467337 1.580434 22 C 6.622925 6.176728 3.871106 2.617091 2.687420 23 C 8.502824 8.397524 6.064597 4.789386 4.902379 24 C 8.808680 8.382517 6.024559 4.833251 4.740941 25 C 10.211097 9.654921 7.301298 6.185079 5.972886 26 C 11.292161 10.881992 8.498782 7.339123 7.182258 27 C 12.584821 12.072303 9.696776 8.585031 8.355704 28 C 12.902846 12.175369 9.859221 8.844134 8.507745 29 C 11.977515 11.100144 8.855563 7.920909 7.522153 30 C 10.613589 9.797114 7.528986 6.552948 6.196912 31 C 14.299308 13.510685 11.215687 10.236569 9.863113 32 H 1.080588 3.137200 4.464521 4.892090 5.500393 33 H 3.150967 1.079886 2.880004 4.054296 4.430644 34 H 5.195357 5.483251 4.174843 2.766718 2.218472 35 H 7.452430 6.917496 6.345402 5.378135 3.813793 36 H 5.973179 4.902428 2.750874 2.174904 2.208877 37 H 9.268107 9.315079 7.002107 5.728564 5.882018 38 H 11.217533 11.003113 8.617547 7.403932 7.351479 39 H 13.432525 13.013447 10.620515 9.481969 9.288290 40 H 12.407839 11.373717 9.224572 8.393433 7.923309 41 H 9.942398 8.981440 6.798644 5.919391 5.501180 42 H 4.148760 2.668385 1.085126 2.174821 2.907878 43 H 3.892872 3.181073 1.092701 2.117024 3.558009 16 17 18 19 20 16 C 0.000000 17 C 1.344251 0.000000 18 C 2.411885 1.446105 0.000000 19 C 2.772769 2.378591 1.349062 0.000000 20 C 2.436789 2.723871 2.345292 1.333494 0.000000 21 C 2.639017 3.743100 4.083775 3.662422 2.647639 22 C 3.118584 4.179654 4.711875 4.634211 3.879919 23 C 4.785140 5.670809 6.420209 6.697725 6.157624 24 C 4.862265 5.630748 6.081299 6.237201 5.774418 25 C 6.107580 6.702361 6.967414 7.141876 6.828308 26 C 7.156603 7.724012 8.099049 8.397712 8.119050 27 C 8.361341 8.827435 9.070002 9.363279 9.175246 28 C 8.658297 9.038982 9.059619 9.245687 9.130465 29 C 7.821576 8.190360 8.069450 8.127157 8.010523 30 C 6.519995 6.989781 6.965366 6.999609 6.781419 31 C 10.017726 10.326708 10.264026 10.451911 10.406006 32 H 5.663579 6.312522 7.000518 6.629887 5.798723 33 H 5.512486 6.101526 5.984488 4.897542 3.913027 34 H 1.081339 2.108023 3.394887 3.853942 3.427181 35 H 3.307662 2.181751 1.088662 2.160243 3.324113 36 H 3.477849 4.397267 4.403919 3.726014 2.718535 37 H 5.620803 6.456244 7.292787 7.671550 7.170977 38 H 7.192827 7.821271 8.377734 8.756972 8.427757 39 H 9.209132 9.667755 9.981054 10.341363 10.162435 40 H 8.324830 8.615112 8.317405 8.280351 8.230592 41 H 5.993146 6.451775 6.284246 6.169379 5.935344 42 H 4.304699 5.236425 5.258288 4.251801 2.951601 43 H 4.680479 5.870236 6.284300 5.535488 4.205975 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890063 2.424762 0.000000 24 C 3.615461 2.219639 1.365240 0.000000 25 C 4.864304 3.588332 2.539036 1.474586 0.000000 26 C 6.102822 4.727188 3.023600 2.507569 1.399443 27 C 7.283179 5.975520 4.405967 3.776832 2.419850 28 C 7.447350 6.306964 5.211343 4.269098 2.794633 29 C 6.478569 5.512649 4.953621 3.762262 2.420059 30 C 5.120082 4.128611 3.772898 2.484455 1.398643 31 C 8.822959 7.722892 6.621401 5.702763 4.228309 32 H 6.331456 7.342426 9.050793 9.478763 10.911644 33 H 5.010234 6.458084 8.786690 8.608853 9.785608 34 H 2.952320 3.073095 4.321929 4.697146 6.031925 35 H 4.930686 5.374895 6.848672 6.426904 7.133912 36 H 1.084752 2.125555 4.475320 3.907809 4.939707 37 H 4.931736 3.483012 1.079532 2.208823 2.944520 38 H 6.306974 4.852669 2.724063 2.737089 2.160567 39 H 8.228570 6.869497 5.064244 4.650156 3.401996 40 H 6.932120 6.144234 5.894669 4.629257 3.402387 41 H 4.457974 3.726180 4.039165 2.673929 2.143552 42 H 2.759972 4.148514 6.475258 6.206962 7.351331 43 H 3.058114 4.073773 6.035843 6.087679 7.361472 26 27 28 29 30 26 C 0.000000 27 C 1.383300 0.000000 28 C 2.406279 1.398519 0.000000 29 C 2.783530 2.421123 1.397464 0.000000 30 C 2.409065 2.783336 2.406115 1.384268 0.000000 31 C 3.716890 2.452461 1.433676 2.452533 3.717598 32 H 11.926211 13.247739 13.643672 12.776206 11.401777 33 H 11.073486 12.193852 12.174628 11.023134 9.775413 34 H 6.938527 8.215256 8.682768 7.985845 6.665545 35 H 8.201326 9.059519 8.981664 8.023236 7.045091 36 H 6.270321 7.329430 7.304755 6.205862 4.916770 37 H 2.911607 4.247173 5.289057 5.314800 4.316018 38 H 1.083648 2.128528 3.381987 3.867103 3.397551 39 H 2.144382 1.083715 2.155273 3.402953 3.867046 40 H 3.867376 3.403081 2.154173 1.083852 2.145703 41 H 3.387038 3.865800 3.390317 2.143735 1.082513 42 H 8.631247 9.739677 9.747537 8.641283 7.375337 43 H 8.486556 9.692585 9.917303 8.981386 7.667627 31 32 33 34 35 31 C 0.000000 32 H 15.054343 0.000000 33 H 13.461426 4.166417 0.000000 34 H 10.073018 5.610073 6.084851 0.000000 35 H 10.100418 8.022397 6.977080 4.187803 0.000000 36 H 8.618836 6.900853 4.881889 3.961354 5.185472 37 H 6.628319 9.736916 9.759386 5.031993 7.666041 38 H 4.579093 11.773032 11.294903 6.815138 8.530960 39 H 2.673606 14.052636 13.175991 8.983410 9.945748 40 H 2.673778 13.255000 11.196334 8.608419 8.215385 41 H 4.593524 10.782716 8.885411 6.285503 6.413458 42 H 11.050089 5.198706 2.576585 4.789678 6.249191 43 H 11.272777 4.796582 3.546404 4.768834 7.314075 36 37 38 39 40 36 H 0.000000 37 H 5.545800 0.000000 38 H 6.633450 2.242998 0.000000 39 H 8.332858 4.693525 2.450799 0.000000 40 H 6.514681 6.336613 4.950930 4.297981 0.000000 41 H 4.098484 4.789955 4.289952 4.949514 2.475343 42 H 2.495286 7.476825 8.881126 10.716284 8.888207 43 H 3.194556 6.906585 8.549432 10.576581 9.396277 41 42 43 41 H 0.000000 42 H 6.537513 0.000000 43 H 7.012328 1.774683 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202117 0.0637662 0.0616369 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4159348798 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000387 -0.000359 0.000233 Rot= 1.000000 0.000007 -0.000004 -0.000018 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2883 950. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1177 245. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945793 A.U. after 6 cycles NFock= 6 Conv=0.59D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000259 -0.000004979 -0.000001904 2 9 -0.000008932 -0.000006048 -0.000002386 3 9 -0.000010576 -0.000001243 0.000005473 4 8 0.000003118 -0.000011266 -0.000001840 5 1 -0.000004090 0.000001172 0.000001288 6 7 -0.000001261 0.000001862 -0.000017474 7 7 0.000002390 0.000005809 0.000000561 8 7 -0.000007356 -0.000000220 -0.000013658 9 7 -0.000004904 -0.000002195 0.000001956 10 7 0.000009044 -0.000019910 -0.000041445 11 6 -0.000000969 -0.000005593 0.000009407 12 6 0.000008220 -0.000010008 0.000028060 13 6 -0.000008636 -0.000004881 0.000005664 14 6 0.000008529 0.000019398 -0.000008719 15 6 -0.000001758 -0.000012002 0.000011087 16 6 -0.000004246 0.000005936 -0.000001093 17 6 0.000016217 0.000009102 0.000000494 18 6 -0.000000048 0.000000729 -0.000000559 19 6 -0.000003803 -0.000010450 -0.000001408 20 6 0.000018429 0.000020188 -0.000007300 21 6 -0.000005300 -0.000006552 0.000004330 22 6 -0.000002164 -0.000001600 0.000001189 23 6 0.000003500 0.000007922 -0.000002705 24 6 -0.000000088 0.000003563 0.000000056 25 6 0.000001237 0.000006063 0.000000477 26 6 0.000001700 0.000003547 -0.000006913 27 6 0.000000349 0.000008217 0.000002821 28 6 -0.000004781 -0.000007189 0.000000162 29 6 -0.000002767 0.000001559 0.000006370 30 6 -0.000001211 -0.000015925 -0.000005519 31 6 -0.000008427 0.000022202 0.000043309 32 1 0.000000868 0.000001729 -0.000003285 33 1 0.000000032 0.000001765 -0.000001673 34 1 -0.000001210 -0.000000678 -0.000001307 35 1 0.000005218 0.000004634 0.000002877 36 1 0.000002437 0.000002283 -0.000001840 37 1 -0.000001111 -0.000002692 -0.000002614 38 1 -0.000002619 -0.000001652 -0.000001473 39 1 -0.000001635 0.000000122 -0.000000236 40 1 -0.000000311 -0.000001662 0.000000697 41 1 0.000001133 0.000001110 -0.000001356 42 1 -0.000000507 0.000000471 0.000000829 43 1 0.000006550 -0.000002639 -0.000000400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043309 RMS 0.000008808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046601 RMS 0.000004331 Search for a local minimum. Step number 20 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -1.11D-08 DEPred=-8.20D-09 R= 1.35D+00 Trust test= 1.35D+00 RLast= 1.75D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00069 0.00177 0.00458 0.01030 0.01081 Eigenvalues --- 0.01362 0.01459 0.01533 0.01739 0.01804 Eigenvalues --- 0.01854 0.01885 0.01955 0.02096 0.02113 Eigenvalues --- 0.02119 0.02170 0.02175 0.02206 0.02209 Eigenvalues --- 0.02227 0.02235 0.02239 0.02338 0.02397 Eigenvalues --- 0.02410 0.02485 0.02513 0.02538 0.02619 Eigenvalues --- 0.02977 0.03526 0.03856 0.04697 0.05193 Eigenvalues --- 0.05402 0.05563 0.05833 0.06541 0.06638 Eigenvalues --- 0.08722 0.08837 0.09366 0.11046 0.12532 Eigenvalues --- 0.13119 0.15536 0.15855 0.15966 0.15998 Eigenvalues --- 0.16001 0.16001 0.16009 0.16099 0.16331 Eigenvalues --- 0.16769 0.17946 0.18058 0.20408 0.21261 Eigenvalues --- 0.22025 0.22784 0.22926 0.23429 0.23567 Eigenvalues --- 0.23912 0.24177 0.24428 0.24588 0.25002 Eigenvalues --- 0.25034 0.25723 0.25820 0.26067 0.27905 Eigenvalues --- 0.29386 0.30337 0.30857 0.31702 0.32598 Eigenvalues --- 0.33259 0.33336 0.34484 0.34993 0.35099 Eigenvalues --- 0.35284 0.35307 0.35364 0.35409 0.35475 Eigenvalues --- 0.35489 0.35619 0.35711 0.35827 0.35907 Eigenvalues --- 0.35970 0.36222 0.36374 0.40420 0.42172 Eigenvalues --- 0.42752 0.44053 0.45611 0.46132 0.46779 Eigenvalues --- 0.46887 0.47680 0.48291 0.49372 0.49746 Eigenvalues --- 0.49938 0.51182 0.52168 0.52599 0.54550 Eigenvalues --- 0.54956 0.56266 0.57490 0.58711 0.60786 Eigenvalues --- 0.64927 0.66636 1.67192 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.74846097D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.48496 -1.48496 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00076075 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 0.00001 -0.00000 0.00001 3.29531 R2 3.24082 -0.00000 -0.00001 0.00000 -0.00001 3.24081 R3 2.54100 0.00001 0.00001 0.00001 0.00001 2.54101 R4 2.55799 -0.00001 -0.00000 -0.00001 -0.00001 2.55797 R5 1.85484 -0.00000 -0.00002 0.00000 -0.00002 1.85482 R6 2.60603 0.00001 0.00003 0.00001 0.00003 2.60607 R7 2.55823 0.00000 0.00002 0.00000 0.00002 2.55826 R8 2.49687 0.00001 0.00002 0.00001 0.00002 2.49689 R9 2.56055 -0.00000 -0.00001 0.00000 -0.00001 2.56054 R10 2.49263 -0.00000 -0.00001 -0.00000 -0.00001 2.49262 R11 2.53147 -0.00001 -0.00002 -0.00001 -0.00002 2.53145 R12 2.74699 0.00000 -0.00000 0.00000 0.00000 2.74699 R13 2.45496 -0.00000 0.00001 -0.00000 0.00001 2.45496 R14 2.60340 -0.00001 0.00000 -0.00001 -0.00001 2.60339 R15 2.18744 -0.00005 0.00001 -0.00002 -0.00000 2.18744 R16 2.04201 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86528 -0.00001 -0.00001 -0.00001 -0.00002 2.86526 R19 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R20 2.06491 0.00000 0.00000 0.00000 0.00001 2.06491 R21 2.96324 0.00000 -0.00007 0.00001 -0.00006 2.96318 R22 2.77287 0.00000 0.00001 -0.00000 0.00000 2.77287 R23 2.79368 0.00000 -0.00001 0.00000 -0.00000 2.79368 R24 2.77543 0.00001 -0.00000 0.00002 0.00001 2.77544 R25 2.98659 -0.00000 0.00004 -0.00001 0.00004 2.98662 R26 2.54027 -0.00000 -0.00001 -0.00000 -0.00001 2.54026 R27 2.04343 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73274 -0.00000 0.00001 -0.00001 0.00001 2.73275 R29 2.54936 -0.00001 0.00000 -0.00000 -0.00000 2.54936 R30 2.05727 -0.00000 -0.00000 0.00000 -0.00000 2.05727 R31 2.51994 -0.00000 -0.00000 0.00000 -0.00000 2.51994 R32 2.79168 -0.00000 -0.00001 -0.00001 -0.00002 2.79166 R33 2.04988 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57993 0.00000 -0.00000 0.00000 -0.00000 2.57993 R35 2.04002 0.00000 -0.00000 0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 -0.00000 -0.00000 -0.00001 2.64456 R38 2.64305 -0.00001 -0.00001 -0.00001 -0.00002 2.64304 R39 2.61406 0.00001 0.00001 0.00000 0.00001 2.61407 R40 2.04780 0.00000 -0.00000 0.00000 -0.00000 2.04780 R41 2.64282 -0.00001 -0.00001 -0.00000 -0.00001 2.64281 R42 2.04792 0.00000 -0.00000 0.00000 -0.00000 2.04792 R43 2.64082 -0.00000 0.00000 -0.00000 0.00000 2.64083 R44 2.70926 0.00000 -0.00000 0.00000 -0.00000 2.70925 R45 2.61589 0.00001 0.00001 0.00000 0.00001 2.61590 R46 2.04818 -0.00000 -0.00001 0.00000 -0.00001 2.04818 R47 2.04565 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55366 -0.00001 -0.00000 -0.00001 -0.00002 1.55365 A2 1.86984 0.00000 0.00002 -0.00002 0.00000 1.86985 A3 1.79681 -0.00001 -0.00003 0.00001 -0.00002 1.79679 A4 1.79617 0.00000 -0.00000 0.00000 0.00000 1.79617 A5 1.90785 0.00000 0.00000 0.00000 0.00001 1.90786 A6 2.09485 0.00000 -0.00000 0.00001 0.00001 2.09486 A7 2.28035 -0.00001 -0.00000 -0.00002 -0.00002 2.28033 A8 1.95486 0.00000 0.00000 -0.00001 -0.00000 1.95485 A9 1.99788 0.00000 0.00001 -0.00001 0.00000 1.99788 A10 2.15944 -0.00000 -0.00002 -0.00000 -0.00002 2.15942 A11 2.12587 0.00000 0.00001 0.00001 0.00002 2.12588 A12 1.92603 0.00000 0.00001 -0.00001 0.00001 1.92604 A13 2.21204 -0.00000 0.00001 -0.00001 0.00000 2.21204 A14 2.14511 0.00000 -0.00002 0.00001 -0.00001 2.14510 A15 1.93102 0.00000 -0.00001 0.00000 -0.00001 1.93101 A16 1.88970 0.00000 -0.00000 -0.00000 -0.00000 1.88970 A17 1.90190 -0.00000 0.00001 -0.00001 -0.00000 1.90189 A18 1.96155 -0.00000 -0.00001 0.00000 -0.00001 1.96154 A19 1.87382 0.00000 0.00002 0.00001 0.00003 1.87385 A20 1.90506 -0.00000 -0.00000 -0.00000 -0.00000 1.90506 A21 1.97116 -0.00000 -0.00000 -0.00001 -0.00001 1.97115 A22 2.00498 0.00000 -0.00002 0.00003 0.00001 2.00499 A23 2.00658 -0.00000 0.00002 -0.00003 -0.00002 2.00656 A24 2.12699 0.00000 -0.00003 0.00002 -0.00001 2.12698 A25 2.10829 0.00000 0.00001 0.00000 0.00001 2.10831 A26 2.03166 0.00000 0.00004 -0.00000 0.00004 2.03170 A27 2.15132 0.00000 -0.00000 0.00001 0.00000 2.15132 A28 1.94699 -0.00000 -0.00001 -0.00000 -0.00001 1.94698 A29 2.08078 0.00000 0.00001 -0.00000 0.00001 2.08079 A30 2.10287 0.00000 -0.00003 -0.00000 -0.00004 2.10283 A31 2.10023 0.00000 0.00001 0.00000 0.00001 2.10024 A32 2.08295 0.00000 -0.00000 0.00000 -0.00000 2.08295 A33 2.09991 -0.00000 -0.00000 -0.00001 -0.00001 2.09990 A34 2.10751 -0.00001 -0.00001 -0.00001 -0.00001 2.10749 A35 2.07237 0.00000 0.00002 0.00000 0.00003 2.07240 A36 2.08699 0.00000 -0.00002 0.00000 -0.00002 2.08698 A37 2.03490 -0.00000 -0.00000 -0.00001 -0.00001 2.03489 A38 2.06145 0.00001 0.00001 0.00001 0.00002 2.06147 A39 2.17201 -0.00000 -0.00001 -0.00001 -0.00002 2.17199 A40 2.12786 0.00001 -0.00001 0.00002 0.00000 2.12786 A41 2.05341 0.00001 -0.00001 0.00001 -0.00000 2.05341 A42 2.11343 0.00000 0.00001 0.00000 0.00001 2.11344 A43 2.10886 -0.00001 0.00000 -0.00001 -0.00001 2.10885 A44 2.18929 0.00000 0.00003 -0.00001 0.00002 2.18931 A45 2.02631 -0.00000 0.00000 -0.00000 0.00000 2.02631 A46 2.14646 -0.00000 0.00002 -0.00000 0.00002 2.14648 A47 1.92981 -0.00000 -0.00002 -0.00001 -0.00003 1.92977 A48 1.94077 0.00000 -0.00001 0.00001 0.00001 1.94078 A49 1.98895 0.00000 -0.00001 0.00001 0.00001 1.98896 A50 2.19490 0.00000 0.00002 -0.00001 0.00001 2.19491 A51 2.09906 -0.00000 -0.00001 -0.00000 -0.00001 2.09904 A52 1.93380 0.00001 0.00001 0.00001 0.00002 1.93382 A53 2.10024 -0.00001 -0.00002 -0.00001 -0.00003 2.10021 A54 2.24913 0.00000 0.00000 0.00000 0.00001 2.24913 A55 1.99345 -0.00000 -0.00001 -0.00001 -0.00001 1.99344 A56 2.07772 -0.00000 0.00000 -0.00000 -0.00000 2.07772 A57 2.21201 0.00000 0.00000 0.00001 0.00001 2.21202 A58 2.12018 0.00000 0.00000 0.00000 0.00001 2.12019 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07434 -0.00000 -0.00000 -0.00000 -0.00001 2.07434 A61 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A62 2.10157 -0.00000 0.00001 -0.00000 0.00000 2.10158 A63 2.07288 -0.00000 -0.00001 -0.00000 -0.00001 2.07288 A64 2.09029 0.00000 -0.00000 0.00000 0.00000 2.09029 A65 2.09876 -0.00000 -0.00000 0.00000 -0.00000 2.09876 A66 2.09413 -0.00000 0.00001 -0.00000 0.00000 2.09414 A67 2.09401 -0.00000 0.00001 -0.00001 -0.00000 2.09401 A68 2.09389 0.00000 -0.00000 0.00001 0.00000 2.09390 A69 2.09528 -0.00000 -0.00000 0.00000 -0.00000 2.09528 A70 2.09017 0.00000 -0.00001 0.00000 -0.00001 2.09016 A71 2.09370 -0.00000 0.00001 -0.00000 0.00000 2.09370 A72 2.09932 0.00000 0.00000 -0.00000 0.00000 2.09932 A73 2.10883 0.00000 0.00001 0.00000 0.00001 2.10884 A74 2.07646 -0.00000 -0.00000 -0.00000 -0.00000 2.07646 A75 2.09790 -0.00000 -0.00001 -0.00000 -0.00001 2.09789 A76 3.14161 -0.00000 0.00005 -0.00003 0.00002 3.14163 A77 3.14187 -0.00000 0.00004 -0.00007 -0.00004 3.14183 D1 0.00921 0.00000 -0.00017 0.00018 0.00001 0.00922 D2 3.12518 0.00000 -0.00007 0.00011 0.00004 3.12522 D3 -0.00788 -0.00000 0.00018 -0.00017 0.00001 -0.00788 D4 3.13969 0.00000 0.00019 -0.00007 0.00013 3.13982 D5 -0.81277 -0.00000 -0.00000 -0.00011 -0.00012 -0.81289 D6 1.73388 -0.00000 -0.00008 -0.00005 -0.00013 1.73375 D7 2.95488 -0.00000 -0.00004 -0.00006 -0.00010 2.95478 D8 -0.00823 0.00000 -0.00003 0.00006 0.00003 -0.00820 D9 3.13398 0.00000 -0.00004 0.00004 -0.00000 3.13398 D10 0.00776 -0.00000 0.00009 -0.00012 -0.00003 0.00773 D11 -3.13192 0.00000 -0.00000 0.00002 0.00002 -3.13191 D12 -0.00004 -0.00000 0.00011 -0.00011 -0.00000 -0.00004 D13 3.12628 0.00000 0.00013 -0.00002 0.00011 3.12638 D14 0.00524 -0.00000 -0.00005 0.00003 -0.00002 0.00522 D15 -3.13696 0.00000 -0.00003 0.00005 0.00001 -3.13695 D16 -0.00514 0.00000 -0.00013 0.00015 0.00002 -0.00512 D17 3.13463 -0.00000 -0.00004 0.00002 -0.00002 3.13461 D18 -3.12930 0.00000 -0.00016 0.00005 -0.00010 -3.12940 D19 0.01047 -0.00000 -0.00007 -0.00008 -0.00015 0.01032 D20 -0.87151 -0.00000 0.00003 0.00007 0.00010 -0.87141 D21 -3.02825 0.00000 0.00005 0.00007 0.00013 -3.02813 D22 1.18481 0.00000 0.00005 0.00008 0.00013 1.18494 D23 2.25108 0.00000 0.00006 0.00018 0.00024 2.25132 D24 0.09434 0.00000 0.00008 0.00018 0.00026 0.09460 D25 -1.97579 0.00000 0.00008 0.00019 0.00026 -1.97552 D26 -0.00782 -0.00000 0.00011 -0.00013 -0.00003 -0.00784 D27 -3.12534 -0.00000 0.00002 -0.00007 -0.00005 -3.12539 D28 0.00153 0.00000 0.00003 -0.00000 0.00003 0.00156 D29 -3.14050 0.00000 -0.00008 0.00005 -0.00003 -3.14053 D30 1.14995 0.00000 -0.00002 0.00006 0.00004 1.14999 D31 -1.34977 -0.00000 0.00006 -0.00001 0.00005 -1.34971 D32 -2.65834 -0.00000 0.00003 -0.00001 0.00002 -2.65832 D33 -3.01851 0.00000 -0.00003 0.00006 0.00002 -3.01848 D34 0.76496 -0.00000 0.00005 -0.00001 0.00004 0.76500 D35 -0.54361 -0.00000 0.00001 -0.00001 -0.00000 -0.54361 D36 -0.92347 0.00000 -0.00003 0.00006 0.00004 -0.92344 D37 2.85999 0.00000 0.00005 -0.00000 0.00005 2.86004 D38 1.55143 -0.00000 0.00002 -0.00001 0.00001 1.55144 D39 -0.03812 -0.00000 0.00005 -0.00005 -0.00000 -0.03812 D40 -2.56375 -0.00000 0.00000 -0.00006 -0.00006 -2.56381 D41 2.45026 -0.00000 -0.00003 0.00001 -0.00002 2.45024 D42 -0.07537 -0.00000 -0.00007 -0.00000 -0.00008 -0.07545 D43 0.10062 -0.00000 0.00001 -0.00004 -0.00003 0.10059 D44 2.67389 0.00000 0.00006 -0.00003 0.00003 2.67392 D45 -2.36174 0.00000 -0.00003 0.00003 -0.00000 -2.36174 D46 0.21153 0.00000 0.00002 0.00003 0.00005 0.21159 D47 -2.85255 0.00000 -0.00009 0.00000 -0.00009 -2.85264 D48 0.30348 0.00000 -0.00011 -0.00000 -0.00012 0.30336 D49 -0.25712 -0.00000 -0.00005 0.00002 -0.00004 -0.25716 D50 2.89890 -0.00000 -0.00007 0.00001 -0.00006 2.89884 D51 2.32199 -0.00000 -0.00012 0.00000 -0.00011 2.32188 D52 -0.80517 -0.00000 -0.00014 -0.00000 -0.00014 -0.80531 D53 0.03027 -0.00000 0.00009 0.00000 0.00009 0.03036 D54 3.04210 -0.00000 0.00010 -0.00002 0.00008 3.04219 D55 -2.52131 -0.00000 0.00003 -0.00001 0.00002 -2.52129 D56 0.49053 -0.00000 0.00004 -0.00003 0.00001 0.49054 D57 1.19082 0.00000 0.00008 0.00000 0.00008 1.19091 D58 -2.08053 -0.00000 0.00009 -0.00002 0.00008 -2.08045 D59 -0.21502 0.00000 0.00004 0.00001 0.00005 -0.21497 D60 -2.56679 0.00000 0.00005 0.00000 0.00006 -2.56673 D61 2.31329 -0.00000 -0.00002 -0.00000 -0.00002 2.31326 D62 -0.03848 -0.00000 -0.00001 -0.00001 -0.00001 -0.03849 D63 3.13308 0.00000 0.00002 -0.00000 0.00002 3.13310 D64 -0.20403 -0.00000 0.00001 -0.00001 0.00000 -0.20403 D65 -0.02308 0.00000 0.00004 0.00000 0.00004 -0.02304 D66 2.92299 -0.00000 0.00003 -0.00000 0.00003 2.92302 D67 -2.84919 -0.00000 0.00005 -0.00001 0.00004 -2.84915 D68 0.46827 0.00000 0.00006 0.00001 0.00007 0.46834 D69 0.48399 0.00000 0.00006 0.00000 0.00006 0.48405 D70 -2.48174 0.00000 0.00007 0.00002 0.00009 -2.48165 D71 -0.25681 -0.00000 -0.00008 -0.00001 -0.00008 -0.25689 D72 2.69655 -0.00000 -0.00009 -0.00003 -0.00011 2.69644 D73 2.76729 0.00000 0.00004 0.00000 0.00004 2.76733 D74 -0.24006 0.00000 0.00002 0.00002 0.00005 -0.24001 D75 -0.09147 0.00000 -0.00022 0.00015 -0.00008 -0.09155 D76 3.02301 0.00000 -0.00012 0.00008 -0.00004 3.02296 D77 1.24759 0.00000 -0.00026 0.00015 -0.00011 1.24748 D78 -1.92111 0.00000 -0.00015 0.00008 -0.00007 -1.92119 D79 -2.68807 0.00000 -0.00028 0.00015 -0.00013 -2.68820 D80 0.42641 0.00000 -0.00018 0.00008 -0.00010 0.42632 D81 0.00542 -0.00000 -0.00016 0.00014 -0.00002 0.00540 D82 -3.13569 -0.00000 -0.00004 0.00008 0.00004 -3.13565 D83 3.14039 -0.00000 -0.00018 0.00002 -0.00015 3.14023 D84 -0.00073 -0.00000 -0.00005 -0.00003 -0.00008 -0.00081 D85 -3.13857 -0.00000 -0.00115 -0.00009 -0.00124 -3.13981 D86 0.00303 -0.00000 -0.00115 -0.00009 -0.00124 0.00178 D87 0.00253 -0.00000 -0.00128 -0.00003 -0.00131 0.00122 D88 -3.13906 -0.00000 -0.00128 -0.00003 -0.00131 -3.14038 D89 -3.14129 -0.00000 -0.00007 -0.00000 -0.00007 -3.14136 D90 0.00068 -0.00000 -0.00015 -0.00001 -0.00015 0.00053 D91 0.00030 -0.00000 -0.00006 -0.00001 -0.00007 0.00023 D92 -3.14091 -0.00000 -0.00014 -0.00001 -0.00015 -3.14106 D93 3.14158 0.00000 0.00006 0.00000 0.00006 -3.14155 D94 -0.00007 0.00000 0.00005 0.00000 0.00005 -0.00001 D95 -0.00001 0.00000 0.00005 0.00000 0.00005 0.00004 D96 3.14153 0.00000 0.00005 0.00000 0.00005 3.14158 D97 -0.00033 0.00000 0.00003 0.00000 0.00004 -0.00029 D98 3.14150 0.00000 -0.00000 0.00000 -0.00000 3.14149 D99 3.14089 0.00000 0.00011 0.00001 0.00011 3.14100 D100 -0.00047 0.00000 0.00007 0.00000 0.00007 -0.00039 D101 0.00007 0.00000 0.00001 0.00000 0.00001 0.00009 D102 -3.14127 0.00000 -0.00001 0.00000 -0.00000 -3.14127 D103 3.14143 0.00000 0.00005 0.00000 0.00005 3.14148 D104 0.00009 0.00000 0.00003 0.00000 0.00003 0.00012 D105 0.00021 -0.00000 -0.00003 -0.00001 -0.00003 0.00018 D106 -3.14156 -0.00000 -0.00002 -0.00000 -0.00002 -3.14157 D107 3.14155 -0.00000 -0.00001 -0.00000 -0.00001 3.14154 D108 -0.00022 -0.00000 0.00000 -0.00000 0.00000 -0.00022 D109 -0.00024 0.00000 -0.00001 0.00000 -0.00000 -0.00025 D110 3.14140 0.00000 -0.00000 0.00000 -0.00000 3.14140 D111 3.14153 -0.00000 -0.00002 -0.00000 -0.00002 3.14151 D112 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00003 Item Value Threshold Converged? Maximum Force 0.000047 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.004279 0.000006 NO RMS Displacement 0.000761 0.000004 NO Predicted change in Energy=-8.742331D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.731777 5.276472 7.318664 2 9 0 -1.123793 7.879304 3.770923 3 9 0 3.834969 9.718470 3.961960 4 8 0 3.138752 5.677370 4.877539 5 1 0 3.376196 5.429564 3.957967 6 7 0 5.318212 7.406551 0.969735 7 7 0 4.495242 6.001650 2.519204 8 7 0 4.997062 7.112822 3.110336 9 7 0 2.016979 7.547403 8.471895 10 7 0 -0.447774 9.374085 15.437920 11 6 0 4.708167 6.228012 1.237295 12 6 0 5.477900 7.936379 2.169574 13 6 0 4.934080 7.259642 4.555174 14 6 0 3.530346 6.987113 5.059368 15 6 0 2.380936 8.044621 4.920433 16 6 0 1.044724 7.520667 4.566136 17 6 0 0.091304 8.348444 4.104862 18 6 0 0.284206 9.778905 4.193170 19 6 0 1.559757 10.218019 4.182444 20 6 0 2.590097 9.395973 4.384544 21 6 0 3.039487 7.614991 6.291405 22 6 0 2.290119 6.927874 7.363173 23 6 0 1.088971 5.482371 8.895210 24 6 0 1.332871 6.743668 9.357296 25 6 0 0.942550 7.293457 10.668700 26 6 0 0.248494 6.521674 11.607353 27 6 0 -0.111233 7.051343 12.833562 28 6 0 0.221283 8.374038 13.142994 29 6 0 0.914449 9.155283 12.214509 30 6 0 1.269032 8.614854 10.990408 31 6 0 -0.149011 8.927366 14.412694 32 1 0 4.413364 5.518861 0.477120 33 1 0 5.924558 8.892332 2.399375 34 1 0 0.837541 6.467138 4.694393 35 1 0 -0.578645 10.399289 4.429380 36 1 0 3.646621 8.420040 6.691372 37 1 0 0.578817 4.667745 9.386654 38 1 0 -0.016852 5.494872 11.384723 39 1 0 -0.648682 6.445361 13.553541 40 1 0 1.172018 10.180334 12.454624 41 1 0 1.805902 9.213629 10.265785 42 1 0 5.279019 8.256110 4.811241 43 1 0 5.595189 6.521902 5.016342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245520 0.000000 3 F 5.951656 5.292292 0.000000 4 O 2.845942 4.923657 4.201605 0.000000 5 H 3.744574 5.126998 4.313375 0.981529 0.000000 6 N 7.596621 7.040567 4.061821 4.796983 4.075468 7 N 5.585466 6.055241 4.041319 2.739885 1.910389 8 N 5.634207 6.203930 2.977436 2.938851 2.485769 9 N 2.562891 5.663369 5.325235 4.204140 5.168003 10 N 9.352176 11.781774 12.253903 11.749490 12.726795 11 C 6.837205 6.569459 4.513265 4.002205 3.132686 12 C 6.900845 6.793374 3.014584 4.231762 3.728221 13 C 4.671678 6.139777 2.757858 2.414685 2.476458 14 C 3.356421 4.910917 2.959291 1.379070 1.913846 15 C 3.719619 3.692131 2.415502 2.485961 2.958953 16 C 3.617300 2.337402 3.602892 2.807075 3.190352 17 C 4.738849 1.344644 3.989038 4.125362 4.396812 18 C 5.668869 2.401924 3.558796 5.043747 5.341581 19 C 5.855284 3.583348 2.339819 4.857353 5.126318 20 C 5.129918 4.058300 1.353620 3.791052 4.065996 21 C 2.869501 4.873971 3.237858 2.400675 3.214715 22 C 1.743805 5.046214 4.662857 2.909006 3.875555 23 C 1.714962 6.074531 7.058470 4.514566 5.441558 24 C 2.543189 6.207449 6.649781 4.946354 5.920709 25 C 3.989217 7.224425 7.695917 6.400984 7.377715 26 C 4.705690 8.070686 9.029637 7.372709 8.335966 27 C 6.079552 9.156540 10.069329 8.703362 9.673082 28 C 6.767521 9.481019 9.957792 9.170681 10.148307 29 C 6.299405 8.779333 8.772182 8.418701 9.386781 30 C 4.984038 7.641178 7.563139 7.035043 8.002589 31 C 8.197051 10.737594 11.212305 10.596747 11.574239 32 H 7.352304 6.861555 5.487747 4.584043 3.633179 33 H 7.406298 7.251664 2.736889 4.923210 4.573196 34 H 3.017307 2.587246 4.482431 2.439846 2.839656 35 H 6.318960 2.661029 4.490210 6.026309 6.368764 36 H 3.733917 5.619454 3.028379 3.327184 4.060489 37 H 2.444678 6.689502 8.095656 5.282493 6.154376 38 H 4.431506 8.054861 9.368709 7.234265 8.165399 39 H 6.775439 9.898562 11.082183 9.497761 10.454975 40 H 7.123151 9.272117 8.912349 9.030888 9.981052 41 H 4.918559 7.248915 6.641550 6.581399 7.521538 42 H 5.267669 6.497711 2.223747 3.351871 3.512574 43 H 4.666662 6.966946 3.798440 2.601266 2.690222 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184396 1.354978 0.000000 9 N 8.197584 6.630662 6.149478 0.000000 10 N 15.698604 14.237274 13.664878 7.611654 0.000000 11 C 1.353771 1.319040 2.091561 7.830882 15.431761 12 C 1.321300 2.197962 1.339583 7.200592 14.602384 13 C 3.608949 2.433166 1.453644 4.892135 12.323530 14 C 4.483023 2.890432 2.442496 3.774857 11.368264 15 C 4.964145 3.796040 3.314938 3.604521 10.972083 16 C 5.586576 4.289921 4.231628 4.025040 11.129169 17 C 6.167395 5.236070 5.155804 4.839512 11.392136 18 C 6.431160 5.899377 5.521915 5.127338 11.275819 19 C 5.687868 5.400112 4.754654 5.073523 11.464211 20 C 4.802222 4.316307 3.553853 4.522401 11.463257 21 C 5.792772 4.353342 3.768749 2.409280 9.945560 22 C 7.090454 5.402268 5.044638 1.299109 8.870262 23 C 9.187062 7.247468 7.169123 2.303204 7.766214 24 C 9.309863 7.570382 7.251695 1.377653 6.860305 25 C 10.640919 8.983578 8.579078 2.458626 5.385858 26 C 11.817105 10.044887 9.751803 3.743095 4.826415 27 C 13.052028 11.344931 10.983606 4.878473 3.505863 28 C 13.232648 11.694438 11.182709 5.072181 2.591219 29 C 12.202301 10.805851 10.184564 4.219954 3.506266 30 C 10.875189 9.433905 8.845894 2.835804 4.827445 31 C 14.591661 13.099008 12.550615 6.472164 1.157543 32 H 2.150534 2.099975 3.132928 8.589183 16.196264 33 H 2.149202 3.226972 2.128936 7.345306 14.520412 34 H 5.901863 4.280993 4.497528 4.102142 11.203828 35 H 7.463146 6.980855 6.605245 5.586810 11.056950 36 H 6.046363 4.896504 4.044296 2.566611 9.704452 37 H 10.040292 8.017454 8.055524 3.346270 7.734426 38 H 11.857041 9.960585 9.809312 4.102916 5.626935 39 H 13.959938 12.182504 11.890351 5.843232 3.488363 40 H 12.521481 11.279087 10.552550 4.848548 3.489100 41 H 10.100416 8.806752 8.111557 2.457418 5.644093 42 H 3.934521 3.309128 2.068740 4.954146 12.123215 43 H 4.151428 2.777813 2.083219 5.078985 12.379889 11 12 13 14 15 11 C 0.000000 12 C 2.092881 0.000000 13 C 3.481898 2.538661 0.000000 14 C 4.070840 3.611783 1.516229 0.000000 15 C 4.720336 4.143685 2.695950 1.568046 0.000000 16 C 5.115951 5.056617 3.898121 2.589648 1.478350 17 C 5.833918 5.738515 4.984050 3.819858 2.449466 18 C 6.396676 5.870630 5.300855 4.368275 2.816546 19 C 5.874227 4.960783 4.502997 3.884709 2.437750 20 C 4.942405 3.921213 3.176048 2.672463 1.468699 21 C 5.500202 4.799857 2.594272 1.467340 1.580454 22 C 6.622926 6.176771 3.871106 2.617096 2.687443 23 C 8.502836 8.397561 6.064608 4.789389 4.902362 24 C 8.808685 8.382551 6.024559 4.833254 4.740957 25 C 10.211094 9.654941 7.301278 6.185075 5.972921 26 C 11.292167 10.882084 8.498973 7.339162 7.182032 27 C 12.584828 12.072379 9.696921 8.585064 8.355544 28 C 12.902838 12.175365 9.859158 8.844121 8.507828 29 C 11.977497 11.100069 8.855298 7.920854 7.522480 30 C 10.613570 9.797040 7.528706 6.552886 6.197265 31 C 14.299294 13.510668 11.215606 10.236550 9.863209 32 H 1.080588 3.137202 4.464525 4.892083 5.500296 33 H 3.150973 1.079887 2.879965 4.054340 4.430757 34 H 5.195233 5.483275 4.174814 2.766727 2.218471 35 H 7.452472 6.917686 6.345340 5.378070 3.813754 36 H 5.973174 4.902465 2.750893 2.174910 2.208873 37 H 9.268118 9.315107 7.002103 5.728560 5.882011 38 H 11.217558 11.003283 8.617940 7.404021 7.351031 39 H 13.432534 13.013563 10.620776 9.482022 9.287990 40 H 12.407806 11.373575 9.224146 8.393342 7.923811 41 H 9.942368 8.981290 6.798135 5.919279 5.501821 42 H 4.148752 2.668367 1.085128 2.174805 2.907840 43 H 3.892862 3.180973 1.092704 2.117038 3.557990 16 17 18 19 20 16 C 0.000000 17 C 1.344246 0.000000 18 C 2.411873 1.446108 0.000000 19 C 2.772758 2.378589 1.349061 0.000000 20 C 2.436786 2.723878 2.345292 1.333494 0.000000 21 C 2.639040 3.743088 4.083710 3.662386 2.647634 22 C 3.118626 4.179641 4.711792 4.634169 3.879914 23 C 4.785132 5.670728 6.420049 6.697624 6.157578 24 C 4.862301 5.630707 6.081165 6.237121 5.774392 25 C 6.107647 6.702358 6.967307 7.141815 6.828294 26 C 7.156166 7.723288 8.098207 8.397122 8.118724 27 C 8.361030 8.826874 9.069308 9.362792 9.174986 28 C 8.658452 9.039104 9.059634 9.245715 9.130503 29 C 7.822183 8.191150 8.070192 8.127724 8.010872 30 C 6.520646 6.990620 6.966157 7.000216 6.781799 31 C 10.017909 10.326873 10.264087 10.451970 10.406060 32 H 5.663482 6.312469 7.000497 6.629826 5.798644 33 H 5.512631 6.101750 5.984754 4.897782 3.913206 34 H 1.081341 2.108016 3.394879 3.853932 3.427176 35 H 3.307641 2.181767 1.088661 2.160231 3.324091 36 H 3.477839 4.397208 4.403789 3.725916 2.718481 37 H 5.620821 6.456202 7.292670 7.671479 7.170948 38 H 7.191934 7.819908 8.376277 8.755949 8.427175 39 H 9.208547 9.666790 9.979947 10.340580 10.162002 40 H 8.325759 8.616397 8.318713 8.281348 8.231182 41 H 5.994290 6.453323 6.285838 6.170610 5.936093 42 H 4.304673 5.236400 5.258238 4.251750 2.951551 43 H 4.680487 5.870248 6.284284 5.535466 4.205952 21 22 23 24 25 21 C 0.000000 22 C 1.477285 0.000000 23 C 3.890037 2.424742 0.000000 24 C 3.615444 2.219635 1.365240 0.000000 25 C 4.864283 3.588329 2.539043 1.474585 0.000000 26 C 6.102811 4.727187 3.023619 2.507571 1.399440 27 C 7.283170 5.975524 4.405993 3.776841 2.419856 28 C 7.447329 6.306965 5.211362 4.269104 2.794640 29 C 6.478538 5.512647 4.953633 3.762264 2.420064 30 C 5.120046 4.128602 3.772893 2.484446 1.398634 31 C 8.822936 7.722892 6.621421 5.702768 4.228315 32 H 6.331445 7.342426 9.050810 9.478772 10.911648 33 H 5.010302 6.458138 8.786730 8.608892 9.785630 34 H 2.952385 3.073215 4.322019 4.697285 6.032096 35 H 4.930551 5.374725 6.848406 6.426649 7.133677 36 H 1.084753 2.125553 4.475307 3.907789 4.939670 37 H 4.931706 3.482989 1.079532 2.208826 2.944538 38 H 6.306981 4.852677 2.724092 2.737098 2.160567 39 H 8.228563 6.869499 5.064269 4.650162 3.401998 40 H 6.932078 6.144226 5.894674 4.629254 3.402387 41 H 4.457923 3.726164 4.039153 2.673915 2.143544 42 H 2.759967 4.148505 6.475256 6.206946 7.351292 43 H 3.058143 4.073809 6.035913 6.087727 7.361488 26 27 28 29 30 26 C 0.000000 27 C 1.383308 0.000000 28 C 2.406281 1.398513 0.000000 29 C 2.783529 2.421118 1.397465 0.000000 30 C 2.409051 2.783328 2.406117 1.384275 0.000000 31 C 3.716894 2.452457 1.433676 2.452531 3.717600 32 H 11.926184 13.247722 13.643678 12.776239 11.401808 33 H 11.073599 12.193945 12.174619 11.023031 9.775314 34 H 6.938226 8.215080 8.683025 7.986500 6.666234 35 H 8.200205 9.058559 8.981570 8.024034 7.045936 36 H 6.270402 7.329482 7.304690 6.205675 4.916563 37 H 2.911644 4.247220 5.289095 5.314829 4.316027 38 H 1.083648 2.128531 3.381985 3.867101 3.397539 39 H 2.144386 1.083713 2.155269 3.402949 3.867037 40 H 3.867371 3.403074 2.154172 1.083848 2.145709 41 H 3.387027 3.865795 3.390320 2.143739 1.082515 42 H 8.631431 9.739811 9.747447 8.640970 7.375011 43 H 8.486966 9.692910 9.917246 8.980960 7.667174 31 32 33 34 35 31 C 0.000000 32 H 15.054348 0.000000 33 H 13.461401 4.166422 0.000000 34 H 10.073301 5.609913 6.084933 0.000000 35 H 10.100381 8.022412 6.977356 4.187795 0.000000 36 H 8.618760 6.900844 4.881936 3.961399 5.185259 37 H 6.628362 9.736937 9.759414 5.032104 7.665826 38 H 4.579092 11.772986 11.295113 6.814383 8.529110 39 H 2.673605 14.052597 13.176136 8.982975 9.944283 40 H 2.673777 13.255047 11.196143 8.609349 8.216892 41 H 4.593527 10.782770 8.885211 6.286601 6.415254 42 H 11.049977 5.198701 2.576548 4.789655 6.249101 43 H 11.272689 4.796596 3.546258 4.768843 7.314020 36 37 38 39 40 36 H 0.000000 37 H 5.545781 0.000000 38 H 6.633641 2.243043 0.000000 39 H 8.332967 4.693571 2.450797 0.000000 40 H 6.514398 6.336637 4.950925 4.297975 0.000000 41 H 4.098105 4.789955 4.289943 4.949508 2.475347 42 H 2.495293 7.476808 8.881518 10.716541 8.887710 43 H 3.194616 6.906628 8.550209 10.577124 9.395563 41 42 43 41 H 0.000000 42 H 6.536928 0.000000 43 H 7.011473 1.774686 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202086 0.0637650 0.0616379 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4159937115 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000926 -0.000734 0.000484 Rot= 1.000000 0.000015 -0.000007 -0.000038 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 2511 1740. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2753 1236. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945795 A.U. after 6 cycles NFock= 6 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 0.000001995 0.000002615 -0.000002001 2 9 -0.000004306 -0.000001154 -0.000002016 3 9 -0.000006941 0.000001256 0.000003327 4 8 -0.000000775 -0.000001962 0.000010304 5 1 -0.000000729 0.000001080 -0.000006924 6 7 -0.000002217 -0.000004107 -0.000002628 7 7 0.000003234 -0.000000422 0.000000730 8 7 -0.000005451 -0.000001966 -0.000005702 9 7 -0.000003979 -0.000002974 -0.000002718 10 7 0.000009486 -0.000019898 -0.000038226 11 6 0.000000731 0.000005609 -0.000000858 12 6 0.000007191 -0.000004893 0.000011384 13 6 -0.000003468 -0.000004245 0.000005933 14 6 0.000006641 0.000005221 -0.000008674 15 6 -0.000003861 -0.000005354 0.000015196 16 6 -0.000001465 -0.000002046 -0.000001554 17 6 0.000010110 0.000008767 0.000001166 18 6 0.000000568 0.000002397 -0.000001764 19 6 -0.000003949 -0.000014779 0.000002950 20 6 0.000013924 0.000018917 -0.000009115 21 6 -0.000004636 -0.000002282 -0.000002434 22 6 -0.000002220 -0.000000382 0.000001051 23 6 -0.000001151 0.000002187 0.000002740 24 6 0.000000004 0.000000623 -0.000000702 25 6 -0.000000212 0.000000977 0.000000368 26 6 -0.000001103 0.000003133 0.000000067 27 6 0.000001829 0.000001903 -0.000005086 28 6 -0.000002469 -0.000003758 0.000000933 29 6 -0.000001936 -0.000004388 0.000000734 30 6 0.000000163 -0.000003678 -0.000001182 31 6 -0.000010055 0.000023304 0.000040095 32 1 0.000000674 0.000000910 -0.000001677 33 1 0.000000972 0.000000781 -0.000002782 34 1 -0.000001065 0.000000639 0.000000251 35 1 0.000003253 0.000003996 0.000001053 36 1 0.000003129 -0.000000068 -0.000000724 37 1 -0.000001757 -0.000001689 -0.000000824 38 1 -0.000002278 -0.000001804 -0.000001968 39 1 -0.000002187 -0.000000377 0.000000528 40 1 0.000000191 0.000000277 0.000001010 41 1 0.000000450 0.000000081 -0.000000450 42 1 0.000000092 -0.000000812 0.000000007 43 1 0.000003573 -0.000001635 0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040095 RMS 0.000007180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043859 RMS 0.000003753 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= -1.23D-08 DEPred=-8.74D-09 R= 1.40D+00 Trust test= 1.40D+00 RLast= 2.69D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00063 0.00180 0.00391 0.01040 0.01059 Eigenvalues --- 0.01313 0.01459 0.01529 0.01735 0.01804 Eigenvalues --- 0.01854 0.01886 0.01955 0.02095 0.02102 Eigenvalues --- 0.02119 0.02170 0.02175 0.02205 0.02209 Eigenvalues --- 0.02226 0.02235 0.02239 0.02334 0.02398 Eigenvalues --- 0.02425 0.02477 0.02518 0.02539 0.02618 Eigenvalues --- 0.03018 0.03521 0.03988 0.04713 0.05253 Eigenvalues --- 0.05432 0.05605 0.05845 0.06549 0.06752 Eigenvalues --- 0.08715 0.08885 0.09260 0.10778 0.12474 Eigenvalues --- 0.13008 0.15231 0.15856 0.15977 0.16000 Eigenvalues --- 0.16001 0.16007 0.16009 0.16069 0.16158 Eigenvalues --- 0.16729 0.17936 0.18019 0.20365 0.21246 Eigenvalues --- 0.22036 0.22788 0.22918 0.23329 0.23592 Eigenvalues --- 0.23997 0.24137 0.24362 0.24752 0.24997 Eigenvalues --- 0.25038 0.25633 0.25891 0.25978 0.28310 Eigenvalues --- 0.29113 0.30178 0.30917 0.31751 0.32871 Eigenvalues --- 0.33299 0.33412 0.34434 0.35000 0.35176 Eigenvalues --- 0.35268 0.35318 0.35321 0.35421 0.35476 Eigenvalues --- 0.35480 0.35595 0.35713 0.35821 0.35951 Eigenvalues --- 0.35968 0.36265 0.36409 0.40395 0.42178 Eigenvalues --- 0.42753 0.44003 0.45824 0.46184 0.46502 Eigenvalues --- 0.46937 0.47951 0.48448 0.49505 0.49690 Eigenvalues --- 0.49988 0.51127 0.51730 0.52605 0.54639 Eigenvalues --- 0.55398 0.56296 0.58595 0.60404 0.63149 Eigenvalues --- 0.65147 0.69554 1.46797 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-4.96071104D-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: 1.79049 -0.79049 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00055472 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00001 -0.00001 0.00000 3.29531 R2 3.24081 0.00000 -0.00001 0.00001 -0.00000 3.24081 R3 2.54101 0.00001 0.00001 0.00000 0.00001 2.54102 R4 2.55797 -0.00001 -0.00001 -0.00001 -0.00002 2.55795 R5 1.85482 0.00001 -0.00002 0.00001 -0.00001 1.85482 R6 2.60607 0.00000 0.00003 0.00000 0.00003 2.60609 R7 2.55826 -0.00001 0.00002 -0.00001 0.00001 2.55826 R8 2.49689 0.00000 0.00002 -0.00000 0.00001 2.49691 R9 2.56054 -0.00000 -0.00001 -0.00000 -0.00001 2.56052 R10 2.49262 0.00000 -0.00001 0.00000 -0.00000 2.49262 R11 2.53145 -0.00000 -0.00002 0.00000 -0.00002 2.53143 R12 2.74699 0.00000 0.00000 0.00001 0.00001 2.74700 R13 2.45496 -0.00000 0.00000 -0.00000 0.00000 2.45496 R14 2.60339 -0.00000 -0.00001 0.00000 -0.00001 2.60338 R15 2.18744 -0.00004 -0.00000 -0.00002 -0.00002 2.18742 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86526 -0.00000 -0.00002 -0.00000 -0.00002 2.86524 R19 2.05059 -0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06491 0.00000 0.00001 0.00000 0.00001 2.06492 R21 2.96318 0.00001 -0.00005 -0.00002 -0.00006 2.96311 R22 2.77287 0.00000 0.00000 0.00001 0.00002 2.77289 R23 2.79368 0.00000 -0.00000 0.00002 0.00002 2.79369 R24 2.77544 0.00001 0.00001 0.00003 0.00004 2.77548 R25 2.98662 -0.00001 0.00003 -0.00002 0.00001 2.98663 R26 2.54026 0.00000 -0.00001 -0.00000 -0.00001 2.54025 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73275 -0.00000 0.00001 0.00000 0.00001 2.73276 R29 2.54936 -0.00001 -0.00000 -0.00002 -0.00002 2.54934 R30 2.05727 0.00000 -0.00000 -0.00000 -0.00000 2.05727 R31 2.51994 -0.00001 -0.00000 -0.00002 -0.00002 2.51992 R32 2.79166 -0.00000 -0.00001 0.00001 -0.00001 2.79166 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57993 -0.00000 -0.00000 -0.00000 -0.00000 2.57993 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 -0.00000 -0.00000 -0.00001 2.64455 R38 2.64304 -0.00000 -0.00001 -0.00000 -0.00001 2.64302 R39 2.61407 -0.00000 0.00001 -0.00000 0.00001 2.61408 R40 2.04780 0.00000 -0.00000 0.00000 0.00000 2.04780 R41 2.64281 -0.00000 -0.00001 0.00000 -0.00001 2.64280 R42 2.04792 0.00000 -0.00000 0.00000 0.00000 2.04792 R43 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70925 0.00000 -0.00000 0.00001 0.00000 2.70926 R45 2.61590 0.00000 0.00001 -0.00000 0.00001 2.61591 R46 2.04818 0.00000 -0.00000 0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55365 0.00000 -0.00001 0.00001 -0.00000 1.55364 A2 1.86985 -0.00000 0.00000 -0.00003 -0.00002 1.86982 A3 1.79679 -0.00000 -0.00002 -0.00000 -0.00002 1.79677 A4 1.79617 -0.00000 0.00000 -0.00001 -0.00001 1.79616 A5 1.90786 -0.00000 0.00001 -0.00000 0.00001 1.90787 A6 2.09486 0.00001 0.00001 0.00002 0.00002 2.09489 A7 2.28033 -0.00000 -0.00001 -0.00002 -0.00003 2.28030 A8 1.95485 0.00000 -0.00000 0.00001 0.00001 1.95486 A9 1.99788 0.00000 0.00000 0.00001 0.00001 1.99789 A10 2.15942 -0.00000 -0.00002 -0.00001 -0.00002 2.15940 A11 2.12588 0.00000 0.00001 -0.00000 0.00001 2.12590 A12 1.92604 0.00000 0.00000 0.00000 0.00001 1.92605 A13 2.21204 -0.00000 0.00000 -0.00002 -0.00002 2.21203 A14 2.14510 0.00000 -0.00001 0.00002 0.00001 2.14511 A15 1.93101 0.00001 -0.00001 0.00002 0.00001 1.93102 A16 1.88970 -0.00000 -0.00000 -0.00002 -0.00002 1.88968 A17 1.90189 -0.00000 -0.00000 0.00000 -0.00000 1.90189 A18 1.96154 -0.00000 -0.00001 -0.00001 -0.00002 1.96153 A19 1.87385 -0.00000 0.00002 0.00001 0.00003 1.87388 A20 1.90506 0.00000 -0.00000 -0.00000 -0.00000 1.90506 A21 1.97115 -0.00000 -0.00001 -0.00000 -0.00001 1.97114 A22 2.00499 -0.00000 0.00001 -0.00001 -0.00000 2.00499 A23 2.00656 -0.00000 -0.00001 0.00000 -0.00001 2.00655 A24 2.12698 0.00001 -0.00001 0.00003 0.00002 2.12700 A25 2.10831 0.00000 0.00001 -0.00001 0.00000 2.10831 A26 2.03170 -0.00000 0.00003 -0.00000 0.00003 2.03172 A27 2.15132 0.00000 0.00000 0.00000 0.00000 2.15133 A28 1.94698 -0.00000 -0.00001 -0.00001 -0.00002 1.94697 A29 2.08079 -0.00000 0.00001 -0.00001 0.00000 2.08079 A30 2.10283 0.00000 -0.00003 0.00002 -0.00001 2.10282 A31 2.10024 -0.00000 0.00001 -0.00000 0.00001 2.10025 A32 2.08295 0.00000 -0.00000 -0.00000 -0.00000 2.08294 A33 2.09990 -0.00000 -0.00001 0.00000 -0.00001 2.09990 A34 2.10749 -0.00000 -0.00001 0.00000 -0.00001 2.10748 A35 2.07240 0.00000 0.00002 -0.00000 0.00002 2.07241 A36 2.08698 0.00000 -0.00001 0.00000 -0.00001 2.08697 A37 2.03489 -0.00000 -0.00001 -0.00003 -0.00004 2.03486 A38 2.06147 0.00000 0.00002 0.00002 0.00004 2.06150 A39 2.17199 -0.00000 -0.00001 0.00000 -0.00001 2.17198 A40 2.12786 0.00001 0.00000 0.00005 0.00005 2.12792 A41 2.05341 0.00001 -0.00000 0.00002 0.00002 2.05343 A42 2.11344 -0.00000 0.00001 0.00002 0.00002 2.11347 A43 2.10885 -0.00001 -0.00001 -0.00004 -0.00005 2.10880 A44 2.18931 -0.00000 0.00001 0.00000 0.00001 2.18932 A45 2.02631 0.00000 0.00000 -0.00001 -0.00000 2.02631 A46 2.14648 -0.00000 0.00001 -0.00001 0.00001 2.14649 A47 1.92977 0.00000 -0.00003 0.00001 -0.00002 1.92976 A48 1.94078 0.00000 0.00001 0.00000 0.00001 1.94079 A49 1.98896 -0.00000 0.00001 -0.00001 -0.00000 1.98896 A50 2.19491 -0.00000 0.00001 0.00000 0.00001 2.19492 A51 2.09904 0.00000 -0.00001 0.00000 -0.00001 2.09903 A52 1.93382 -0.00000 0.00002 -0.00001 0.00001 1.93383 A53 2.10021 -0.00000 -0.00002 0.00001 -0.00002 2.10019 A54 2.24913 0.00000 0.00001 0.00000 0.00001 2.24914 A55 1.99344 -0.00000 -0.00001 0.00000 -0.00001 1.99344 A56 2.07772 -0.00000 -0.00000 0.00000 -0.00000 2.07772 A57 2.21202 0.00000 0.00001 -0.00000 0.00001 2.21203 A58 2.12019 0.00000 0.00001 -0.00000 0.00001 2.12019 A59 2.08866 0.00000 -0.00000 0.00000 -0.00000 2.08866 A60 2.07434 -0.00000 -0.00000 -0.00000 -0.00001 2.07433 A61 2.10873 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10158 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A63 2.07288 0.00000 -0.00000 0.00000 -0.00000 2.07288 A64 2.09029 0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 -0.00000 -0.00000 0.00000 -0.00000 2.09875 A66 2.09414 -0.00000 0.00000 -0.00001 -0.00000 2.09413 A67 2.09401 -0.00000 -0.00000 -0.00001 -0.00001 2.09400 A68 2.09390 0.00000 0.00000 0.00001 0.00001 2.09390 A69 2.09528 -0.00000 -0.00000 0.00000 0.00000 2.09528 A70 2.09016 0.00000 -0.00001 0.00001 0.00000 2.09017 A71 2.09370 -0.00000 0.00000 -0.00001 -0.00000 2.09370 A72 2.09932 -0.00000 0.00000 -0.00000 0.00000 2.09932 A73 2.10884 -0.00000 0.00001 -0.00000 0.00000 2.10884 A74 2.07646 0.00000 -0.00000 -0.00000 -0.00000 2.07646 A75 2.09789 0.00000 -0.00001 0.00000 -0.00000 2.09789 A76 3.14163 -0.00001 0.00001 -0.00004 -0.00003 3.14160 A77 3.14183 -0.00000 -0.00003 0.00005 0.00002 3.14185 D1 0.00922 -0.00000 0.00001 -0.00002 -0.00002 0.00920 D2 3.12522 -0.00000 0.00003 -0.00003 0.00000 3.12522 D3 -0.00788 0.00000 0.00001 0.00002 0.00002 -0.00785 D4 3.13982 0.00000 0.00010 0.00001 0.00011 3.13992 D5 -0.81289 -0.00000 -0.00009 -0.00010 -0.00019 -0.81308 D6 1.73375 0.00000 -0.00011 -0.00007 -0.00017 1.73358 D7 2.95478 -0.00000 -0.00008 -0.00008 -0.00016 2.95462 D8 -0.00820 -0.00000 0.00002 -0.00002 0.00001 -0.00820 D9 3.13398 0.00000 -0.00000 0.00001 0.00001 3.13398 D10 0.00773 -0.00000 -0.00002 0.00000 -0.00002 0.00771 D11 -3.13191 0.00000 0.00001 0.00001 0.00003 -3.13188 D12 -0.00004 -0.00000 -0.00000 -0.00002 -0.00003 -0.00007 D13 3.12638 -0.00000 0.00008 0.00001 0.00010 3.12648 D14 0.00522 0.00000 -0.00001 0.00003 0.00001 0.00523 D15 -3.13695 0.00000 0.00001 0.00000 0.00001 -3.13694 D16 -0.00512 0.00000 0.00002 0.00002 0.00003 -0.00508 D17 3.13461 0.00000 -0.00002 0.00000 -0.00002 3.13459 D18 -3.12940 0.00000 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-0.00002 0.00001 -0.92342 D37 2.86004 -0.00000 0.00004 -0.00003 0.00000 2.86004 D38 1.55144 -0.00000 0.00001 -0.00003 -0.00002 1.55141 D39 -0.03812 -0.00000 -0.00000 0.00000 0.00000 -0.03812 D40 -2.56381 -0.00000 -0.00005 0.00003 -0.00002 -2.56383 D41 2.45024 -0.00000 -0.00002 0.00002 0.00001 2.45024 D42 -0.07545 0.00000 -0.00006 0.00005 -0.00001 -0.07547 D43 0.10059 0.00000 -0.00002 0.00000 -0.00002 0.10057 D44 2.67392 0.00000 0.00002 -0.00000 0.00002 2.67394 D45 -2.36174 0.00000 -0.00000 0.00002 0.00002 -2.36173 D46 0.21159 0.00000 0.00004 0.00002 0.00006 0.21164 D47 -2.85264 -0.00000 -0.00007 -0.00003 -0.00010 -2.85274 D48 0.30336 -0.00000 -0.00009 -0.00002 -0.00011 0.30325 D49 -0.25716 -0.00000 -0.00003 -0.00005 -0.00008 -0.25724 D50 2.89884 0.00000 -0.00005 -0.00003 -0.00008 2.89875 D51 2.32188 -0.00000 -0.00009 -0.00004 -0.00013 2.32175 D52 -0.80531 0.00000 -0.00011 -0.00003 -0.00014 -0.80545 D53 0.03036 -0.00000 0.00007 0.00006 0.00013 0.03049 D54 3.04219 -0.00000 0.00007 0.00004 0.00010 3.04229 D55 -2.52129 -0.00000 0.00002 0.00008 0.00009 -2.52119 D56 0.49054 -0.00000 0.00001 0.00006 0.00007 0.49061 D57 1.19091 0.00000 0.00006 0.00008 0.00014 1.19105 D58 -2.08045 0.00000 0.00006 0.00006 0.00012 -2.08033 D59 -0.21497 -0.00000 0.00004 0.00000 0.00004 -0.21493 D60 -2.56673 -0.00000 0.00005 -0.00001 0.00004 -2.56669 D61 2.31326 -0.00000 -0.00002 0.00000 -0.00002 2.31324 D62 -0.03849 -0.00000 -0.00001 -0.00001 -0.00002 -0.03851 D63 3.13310 -0.00000 0.00001 0.00000 0.00001 3.13311 D64 -0.20403 -0.00000 0.00000 0.00001 0.00001 -0.20402 D65 -0.02304 -0.00000 0.00003 -0.00001 0.00002 -0.02302 D66 2.92302 -0.00000 0.00002 -0.00001 0.00002 2.92303 D67 -2.84915 -0.00000 0.00003 0.00002 0.00005 -2.84909 D68 0.46834 0.00000 0.00006 0.00005 0.00010 0.46844 D69 0.48405 0.00000 0.00005 0.00001 0.00006 0.48411 D70 -2.48165 0.00000 0.00007 0.00004 0.00011 -2.48154 D71 -0.25689 0.00000 -0.00007 0.00000 -0.00007 -0.25696 D72 2.69644 0.00000 -0.00009 -0.00002 -0.00011 2.69632 D73 2.76733 0.00000 0.00003 -0.00006 -0.00003 2.76730 D74 -0.24001 -0.00000 0.00004 -0.00004 -0.00000 -0.24001 D75 -0.09155 0.00000 -0.00006 0.00009 0.00002 -0.09152 D76 3.02296 0.00000 -0.00004 0.00008 0.00005 3.02301 D77 1.24748 0.00000 -0.00008 0.00008 -0.00001 1.24748 D78 -1.92119 0.00000 -0.00006 0.00007 0.00002 -1.92117 D79 -2.68820 0.00000 -0.00010 0.00009 -0.00001 -2.68821 D80 0.42632 0.00000 -0.00008 0.00009 0.00001 0.42633 D81 0.00540 -0.00000 -0.00002 -0.00001 -0.00002 0.00538 D82 -3.13565 -0.00000 0.00004 -0.00001 0.00003 -3.13562 D83 3.14023 -0.00000 -0.00012 0.00001 -0.00012 3.14011 D84 -0.00081 -0.00000 -0.00007 0.00000 -0.00006 -0.00088 D85 -3.13981 -0.00000 -0.00098 0.00003 -0.00095 -3.14076 D86 0.00178 -0.00000 -0.00098 0.00003 -0.00095 0.00083 D87 0.00122 -0.00000 -0.00104 0.00003 -0.00100 0.00021 D88 -3.14038 -0.00000 -0.00104 0.00003 -0.00100 -3.14138 D89 -3.14136 -0.00000 -0.00006 0.00000 -0.00006 -3.14142 D90 0.00053 -0.00000 -0.00012 0.00000 -0.00012 0.00041 D91 0.00023 -0.00000 -0.00005 -0.00000 -0.00006 0.00017 D92 -3.14106 -0.00000 -0.00012 0.00000 -0.00012 -3.14118 D93 -3.14155 0.00000 0.00005 -0.00000 0.00004 -3.14151 D94 -0.00001 0.00000 0.00004 -0.00000 0.00004 0.00003 D95 0.00004 0.00000 0.00004 0.00000 0.00004 0.00008 D96 3.14158 0.00000 0.00004 0.00000 0.00004 -3.14156 D97 -0.00029 0.00000 0.00003 0.00000 0.00003 -0.00026 D98 3.14149 0.00000 -0.00000 0.00000 -0.00000 3.14149 D99 3.14100 0.00000 0.00009 -0.00000 0.00009 3.14109 D100 -0.00039 0.00000 0.00006 -0.00000 0.00006 -0.00034 D101 0.00009 0.00000 0.00001 0.00000 0.00001 0.00010 D102 -3.14127 0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D103 3.14148 0.00000 0.00004 0.00000 0.00004 3.14152 D104 0.00012 0.00000 0.00003 -0.00000 0.00003 0.00015 D105 0.00018 -0.00000 -0.00002 0.00000 -0.00002 0.00016 D106 -3.14157 -0.00000 -0.00001 -0.00000 -0.00002 -3.14159 D107 3.14154 -0.00000 -0.00001 0.00000 -0.00001 3.14153 D108 -0.00022 -0.00000 0.00000 -0.00000 0.00000 -0.00022 D109 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14151 -0.00000 -0.00001 0.00000 -0.00001 3.14150 D112 -0.00003 -0.00000 -0.00001 0.00000 -0.00001 -0.00004 Item Value Threshold Converged? Maximum Force 0.000044 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.003091 0.000006 NO RMS Displacement 0.000555 0.000004 NO Predicted change in Energy=-6.043733D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732051 5.276398 7.318781 2 9 0 -1.123948 7.878737 3.771060 3 9 0 3.834579 9.718519 3.961695 4 8 0 3.138945 5.677365 4.877584 5 1 0 3.376274 5.429618 3.957970 6 7 0 5.318490 7.406649 0.969727 7 7 0 4.495205 6.001869 2.519153 8 7 0 4.997061 7.113008 3.110302 9 7 0 2.016935 7.547446 8.471860 10 7 0 -0.447660 9.374140 15.437934 11 6 0 4.708293 6.228179 1.237264 12 6 0 5.478105 7.936479 2.169584 13 6 0 4.934058 7.259855 4.555141 14 6 0 3.530367 6.987184 5.059345 15 6 0 2.380836 8.044504 4.920375 16 6 0 1.044667 7.520385 4.566121 17 6 0 0.091108 8.348045 4.104938 18 6 0 0.283831 9.778533 4.193297 19 6 0 1.559327 10.217769 4.182438 20 6 0 2.589808 9.395887 4.384434 21 6 0 3.039440 7.615040 6.291377 22 6 0 2.290172 6.927879 7.363183 23 6 0 1.089226 5.482319 8.895316 24 6 0 1.332931 6.743685 9.357312 25 6 0 0.942566 7.293505 10.668689 26 6 0 0.247629 6.522055 11.606959 27 6 0 -0.112069 7.051733 12.833178 28 6 0 0.221335 8.374110 13.142993 29 6 0 0.915344 9.155035 12.214870 30 6 0 1.269903 8.614594 10.990762 31 6 0 -0.148926 8.927451 14.412699 32 1 0 4.413504 5.519047 0.477064 33 1 0 5.924820 8.892403 2.399401 34 1 0 0.837637 6.466818 4.694333 35 1 0 -0.579041 10.398817 4.429686 36 1 0 3.646458 8.420205 6.691290 37 1 0 0.579270 4.667617 9.386843 38 1 0 -0.018488 5.495522 11.384001 39 1 0 -0.650206 6.446006 13.552857 40 1 0 1.173592 10.179848 12.455274 41 1 0 1.807424 9.213128 10.266419 42 1 0 5.278860 8.256385 4.811163 43 1 0 5.595287 6.522226 5.016328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245495 0.000000 3 F 5.951730 5.292271 0.000000 4 O 2.845974 4.923687 4.201629 0.000000 5 H 3.744595 5.126901 4.313320 0.981526 0.000000 6 N 7.596775 7.040975 4.061847 4.797102 4.075592 7 N 5.585495 6.055145 4.041144 2.739880 1.910412 8 N 5.634245 6.204005 2.977401 2.938869 2.485819 9 N 2.562890 5.663251 5.325315 4.204156 5.167997 10 N 9.352180 11.781747 12.253989 11.749505 12.726795 11 C 6.837306 6.569588 4.513133 4.002272 3.132765 12 C 6.900955 6.793759 3.014715 4.231847 3.728321 13 C 4.671686 6.139807 2.757909 2.414679 2.476504 14 C 3.356453 4.910926 2.959320 1.379084 1.913840 15 C 3.719634 3.692142 2.415526 2.485942 2.958843 16 C 3.617335 2.337398 3.602878 2.807086 3.190226 17 C 4.738829 1.344651 3.989022 4.125388 4.396718 18 C 5.668792 2.401947 3.558799 5.043759 5.341502 19 C 5.855222 3.583332 2.339818 4.857334 5.126215 20 C 5.129944 4.058319 1.353609 3.791062 4.065918 21 C 2.869506 4.873944 3.237946 2.400686 3.214703 22 C 1.743806 5.046156 4.662938 2.909020 3.875548 23 C 1.714961 6.074451 7.058539 4.514594 5.441576 24 C 2.543194 6.207319 6.649855 4.946381 5.920719 25 C 3.989222 7.224283 7.695987 6.401007 7.377720 26 C 4.705703 8.069890 9.029600 7.372767 8.335999 27 C 6.079570 9.155862 10.069309 8.703416 9.673112 28 C 6.767535 9.480945 9.957872 9.170707 10.148316 29 C 6.299407 8.779840 8.772363 8.418691 9.386763 30 C 4.984032 7.641734 7.563333 7.035024 8.002564 31 C 8.197069 10.737549 11.212386 10.596772 11.574249 32 H 7.352425 6.861626 5.487565 4.584119 3.633256 33 H 7.406422 7.252178 2.737213 4.923307 4.573303 34 H 3.017417 2.587230 4.482408 2.439844 2.839488 35 H 6.318796 2.661112 4.490197 6.026287 6.368671 36 H 3.733928 5.619404 3.028482 3.327201 4.060499 37 H 2.444667 6.689488 8.095732 5.282513 6.154391 38 H 4.431526 8.053486 9.368590 7.234357 8.165457 39 H 6.775459 9.897510 11.082104 9.497833 10.455020 40 H 7.123149 9.273045 8.912607 9.030855 9.981015 41 H 4.918545 7.250050 6.641862 6.581345 7.521487 42 H 5.267667 6.497721 2.223822 3.351864 3.512604 43 H 4.666687 6.966988 3.798504 2.601279 2.690341 6 7 8 9 10 6 N 0.000000 7 N 2.247649 0.000000 8 N 2.184400 1.354971 0.000000 9 N 8.197688 6.630637 6.149486 0.000000 10 N 15.698679 14.237241 13.664853 7.611651 0.000000 11 C 1.353775 1.319038 2.091550 7.830916 15.431784 12 C 1.321307 2.197955 1.339574 7.200676 14.602421 13 C 3.608951 2.433181 1.453648 4.892136 12.323485 14 C 4.483114 2.890387 2.442497 3.774867 11.368261 15 C 4.964302 3.795891 3.314918 3.604515 10.972118 16 C 5.586819 4.289776 4.231640 4.025025 11.129230 17 C 6.167762 5.235965 5.155869 4.839398 11.392100 18 C 6.431565 5.899290 5.521995 5.127133 11.275659 19 C 5.688164 5.399973 4.754685 5.073379 11.464114 20 C 4.802395 4.316152 3.553845 4.522385 11.463270 21 C 5.792880 4.353303 3.768760 2.409271 9.945542 22 C 7.090572 5.402249 5.044652 1.299110 8.870261 23 C 9.187202 7.247488 7.169150 2.303195 7.766217 24 C 9.309983 7.570383 7.251716 1.377650 6.860303 25 C 10.641023 8.983569 8.579086 2.458621 5.385858 26 C 11.817227 10.044935 9.751898 3.743090 4.826405 27 C 13.052141 11.344968 10.983682 4.878472 3.505845 28 C 13.232739 11.694421 11.182702 5.072183 2.591210 29 C 12.202368 10.805776 10.184471 4.219950 3.506270 30 C 10.875262 9.433826 8.845796 2.835794 4.827450 31 C 14.591744 13.098986 12.550600 6.472167 1.157531 32 H 2.150525 2.099981 3.132921 8.589220 16.196305 33 H 2.149202 3.226968 2.128935 7.345422 14.520465 34 H 5.902034 4.280816 4.497501 4.102220 11.203994 35 H 7.463596 6.980778 6.605318 5.586463 11.056615 36 H 6.046427 4.896474 4.044301 2.566608 9.704410 37 H 10.040435 8.017477 8.055543 3.346265 7.734446 38 H 11.857186 9.960690 9.809490 4.102915 5.626921 39 H 13.960062 12.182575 11.890478 5.843231 3.488339 40 H 12.521525 11.278968 10.552389 4.848541 3.489110 41 H 10.100467 8.806616 8.111368 2.457403 5.644103 42 H 3.934495 3.309119 2.068731 4.954134 12.123146 43 H 4.151361 2.777919 2.083226 5.079014 12.379843 11 12 13 14 15 11 C 0.000000 12 C 2.092874 0.000000 13 C 3.481901 2.538640 0.000000 14 C 4.070860 3.611865 1.516219 0.000000 15 C 4.720318 4.143863 2.695925 1.568011 0.000000 16 C 5.115979 5.056866 3.898122 2.589648 1.478358 17 C 5.834019 5.738878 4.984075 3.819861 2.449476 18 C 6.396797 5.871036 5.300875 4.368256 2.816546 19 C 5.874254 4.961118 4.502996 3.884668 2.437727 20 C 4.942371 3.921441 3.176048 2.672453 1.468719 21 C 5.500228 4.799958 2.594272 1.467349 1.580457 22 C 6.622973 6.176865 3.871103 2.617111 2.687449 23 C 8.502924 8.397657 6.064610 4.789412 4.902367 24 C 8.808746 8.382641 6.024566 4.833274 4.740954 25 C 10.211141 9.655016 7.301275 6.185086 5.972917 26 C 11.292231 10.882212 8.499124 7.339207 7.181840 27 C 12.584886 12.072492 9.697041 8.585102 8.355394 28 C 12.902876 12.175421 9.859134 8.844129 8.507851 29 C 11.977512 11.100065 8.855124 7.920825 7.522673 30 C 10.613587 9.797040 7.528517 6.552851 6.197481 31 C 14.299327 13.510714 11.215572 10.236556 9.863240 32 H 1.080589 3.137192 4.464539 4.892102 5.500244 33 H 3.150966 1.079889 2.879937 4.054450 4.431034 34 H 5.195214 5.483448 4.174799 2.766732 2.218479 35 H 7.452629 6.918106 6.345320 5.378006 3.813717 36 H 5.973180 4.902525 2.750902 2.174919 2.208866 37 H 9.268215 9.315196 7.002087 5.728577 5.882035 38 H 11.217644 11.003468 8.618232 7.404101 7.350682 39 H 13.432602 13.013709 10.620981 9.482078 9.287742 40 H 12.407801 11.373520 9.223858 8.393286 7.924129 41 H 9.942364 8.981229 6.797780 5.919204 5.502241 42 H 4.148725 2.668329 1.085130 2.174786 2.907811 43 H 3.892884 3.180848 1.092709 2.117057 3.557981 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411866 1.446113 0.000000 19 C 2.772718 2.378559 1.349050 0.000000 20 C 2.436796 2.723892 2.345310 1.333486 0.000000 21 C 2.639050 3.743057 4.083629 3.662316 2.647644 22 C 3.118638 4.179583 4.711667 4.634075 3.879921 23 C 4.785147 5.670657 6.419898 6.697515 6.157582 24 C 4.862291 5.630589 6.080951 6.236974 5.774377 25 C 6.107638 6.702229 6.967065 7.141651 6.828270 26 C 7.155791 7.722634 8.097429 8.396570 8.118472 27 C 8.360736 8.826318 9.068611 9.362300 9.174773 28 C 8.658491 9.039031 9.059435 9.245586 9.130501 29 C 7.822543 8.191557 8.070514 8.127982 8.011091 30 C 6.521045 6.991079 6.966536 7.000515 6.782045 31 C 10.017964 10.326823 10.263908 10.451857 10.406066 32 H 5.663462 6.312511 7.000557 6.629789 5.798559 33 H 5.512984 6.102243 5.985319 4.898300 3.913586 34 H 1.081343 2.108010 3.394877 3.853895 3.427182 35 H 3.307629 2.181794 1.088660 2.160215 3.324082 36 H 3.477835 4.397151 4.403667 3.725815 2.718465 37 H 5.620875 6.456189 7.292576 7.671410 7.170975 38 H 7.191235 7.818803 8.375071 8.755093 8.426743 39 H 9.208057 9.665945 9.978954 10.339874 10.161667 40 H 8.326349 8.617156 8.319434 8.281911 8.231568 41 H 5.995045 6.454298 6.286798 6.171360 5.936604 42 H 4.304664 5.236404 5.258233 4.251735 2.951536 43 H 4.680507 5.870284 6.284304 5.535466 4.205962 21 22 23 24 25 21 C 0.000000 22 C 1.477281 0.000000 23 C 3.890030 2.424737 0.000000 24 C 3.615438 2.219637 1.365238 0.000000 25 C 4.864270 3.588328 2.539046 1.474583 0.000000 26 C 6.102806 4.727189 3.023631 2.507571 1.399437 27 C 7.283164 5.975529 4.406010 3.776845 2.419859 28 C 7.447318 6.306971 5.211377 4.269111 2.794649 29 C 6.478514 5.512645 4.953637 3.762264 2.420065 30 C 5.120018 4.128594 3.772887 2.484437 1.398626 31 C 8.822924 7.722900 6.621440 5.702778 4.228327 32 H 6.331467 7.342478 9.050920 9.478844 10.911706 33 H 5.010444 6.458262 8.786840 8.609004 9.785727 34 H 2.952439 3.073303 4.322129 4.697377 6.032193 35 H 4.930387 5.374495 6.848132 6.426284 7.133260 36 H 1.084755 2.125556 4.475303 3.907787 4.939654 37 H 4.931698 3.482983 1.079534 2.208831 2.944554 38 H 6.306988 4.852684 2.724107 2.737100 2.160565 39 H 8.228561 6.869505 5.064287 4.650166 3.402000 40 H 6.932045 6.144220 5.894674 4.629251 3.402386 41 H 4.457881 3.726149 4.039141 2.673904 2.143537 42 H 2.759957 4.148492 6.475244 6.206939 7.351272 43 H 3.058161 4.073827 6.035938 6.087764 7.361513 26 27 28 29 30 26 C 0.000000 27 C 1.383313 0.000000 28 C 2.406284 1.398508 0.000000 29 C 2.783521 2.421108 1.397464 0.000000 30 C 2.409038 2.783321 2.406123 1.384280 0.000000 31 C 3.716903 2.452461 1.433678 2.452533 3.717609 32 H 11.926236 13.247773 13.643732 12.776292 11.401863 33 H 11.073761 12.194088 12.174693 11.023033 9.775321 34 H 6.937980 8.214917 8.683171 7.986929 6.666694 35 H 8.199141 9.057577 8.981189 8.024293 7.046258 36 H 6.270472 7.329531 7.304660 6.205553 4.916427 37 H 2.911673 4.247256 5.289128 5.314848 4.316035 38 H 1.083650 2.128536 3.381988 3.867096 3.397528 39 H 2.144390 1.083714 2.155263 3.402939 3.867030 40 H 3.867363 3.403063 2.154168 1.083848 2.145715 41 H 3.387017 3.865790 3.390326 2.143745 1.082518 42 H 8.631572 9.739919 9.747400 8.640759 7.374788 43 H 8.487277 9.693164 9.917234 8.980677 7.666865 31 32 33 34 35 31 C 0.000000 32 H 15.054399 0.000000 33 H 13.461462 4.166411 0.000000 34 H 10.073464 5.609853 6.085195 0.000000 35 H 10.100023 8.022523 6.977933 4.187795 0.000000 36 H 8.618724 6.900847 4.882030 3.961443 5.185036 37 H 6.628401 9.737065 9.759511 5.032249 7.665620 38 H 4.579101 11.773037 11.295342 6.813812 8.527545 39 H 2.673608 14.052643 13.176320 8.982626 9.942938 40 H 2.673774 13.255097 11.196082 8.609974 8.217647 41 H 4.593535 10.782827 8.885144 6.287356 6.416270 42 H 11.049918 5.198680 2.576505 4.789641 6.249044 43 H 11.272662 4.796655 3.546073 4.768855 7.313989 36 37 38 39 40 36 H 0.000000 37 H 5.545769 0.000000 38 H 6.633788 2.243075 0.000000 39 H 8.333059 4.693608 2.450801 0.000000 40 H 6.514208 6.336653 4.950918 4.297965 0.000000 41 H 4.097843 4.789956 4.289935 4.949503 2.475354 42 H 2.495286 7.476780 8.881805 10.716740 8.887371 43 H 3.194645 6.906620 8.550781 10.577539 9.395078 41 42 43 41 H 0.000000 42 H 6.536516 0.000000 43 H 7.010871 1.774690 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202054 0.0637642 0.0616384 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4120247574 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000770 -0.000609 0.000404 Rot= 1.000000 0.000013 -0.000005 -0.000032 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3005. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3323 3216. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3005. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1031 316. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945795 A.U. after 6 cycles NFock= 6 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 0.000003962 0.000004686 -0.000002192 2 9 -0.000000313 0.000002591 -0.000001282 3 9 -0.000002072 0.000000342 0.000001428 4 8 -0.000001834 0.000002320 0.000012241 5 1 0.000000763 -0.000000291 -0.000007571 6 7 -0.000003991 -0.000006952 0.000008480 7 7 0.000001529 -0.000001949 -0.000000847 8 7 -0.000001683 -0.000001285 0.000002308 9 7 -0.000000740 -0.000001383 -0.000003238 10 7 0.000002107 -0.000007527 -0.000013386 11 6 0.000002172 0.000005721 -0.000009800 12 6 0.000005625 0.000001970 0.000000011 13 6 0.000001588 -0.000001175 0.000004302 14 6 0.000003351 -0.000005100 -0.000005996 15 6 -0.000002465 0.000003514 0.000014203 16 6 0.000000637 -0.000005483 -0.000001306 17 6 0.000003528 0.000005461 0.000000887 18 6 0.000000347 0.000004365 -0.000002336 19 6 -0.000002502 -0.000012249 0.000004088 20 6 0.000007910 0.000011285 -0.000005631 21 6 -0.000003599 0.000000567 -0.000008306 22 6 -0.000004124 0.000000334 0.000001508 23 6 -0.000004073 -0.000002151 0.000004022 24 6 -0.000000150 -0.000000885 -0.000002179 25 6 -0.000001461 -0.000002235 -0.000000144 26 6 -0.000003264 0.000000683 0.000004396 27 6 0.000000964 -0.000003418 -0.000007441 28 6 -0.000001102 0.000000644 -0.000000198 29 6 -0.000000646 -0.000005514 -0.000002912 30 6 0.000001378 0.000005592 0.000002391 31 6 -0.000002485 0.000008567 0.000014593 32 1 0.000000036 -0.000000062 0.000000003 33 1 0.000001701 -0.000000587 -0.000001519 34 1 -0.000000541 0.000002040 0.000001013 35 1 0.000001529 0.000002372 -0.000000072 36 1 0.000002959 -0.000002399 0.000000174 37 1 -0.000001818 -0.000000136 -0.000000291 38 1 -0.000001889 -0.000000667 -0.000001514 39 1 -0.000002203 -0.000000657 0.000000151 40 1 0.000000545 0.000000988 0.000000657 41 1 -0.000000208 -0.000000749 0.000000743 42 1 0.000000898 -0.000000961 0.000000019 43 1 -0.000000369 -0.000000228 0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014593 RMS 0.000004255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015180 RMS 0.000002342 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= -7.99D-09 DEPred=-6.04D-09 R= 1.32D+00 Trust test= 1.32D+00 RLast= 2.18D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00055 0.00197 0.00341 0.01010 0.01056 Eigenvalues --- 0.01291 0.01461 0.01527 0.01722 0.01804 Eigenvalues --- 0.01854 0.01886 0.01960 0.02093 0.02097 Eigenvalues --- 0.02119 0.02170 0.02175 0.02206 0.02209 Eigenvalues --- 0.02228 0.02235 0.02239 0.02322 0.02401 Eigenvalues --- 0.02438 0.02472 0.02523 0.02539 0.02612 Eigenvalues --- 0.03067 0.03565 0.04106 0.04733 0.05327 Eigenvalues --- 0.05512 0.05591 0.05826 0.06536 0.06855 Eigenvalues --- 0.08594 0.08903 0.09210 0.10369 0.12331 Eigenvalues --- 0.13118 0.15141 0.15857 0.15980 0.15988 Eigenvalues --- 0.16000 0.16001 0.16009 0.16017 0.16131 Eigenvalues --- 0.16774 0.17792 0.18042 0.20370 0.21265 Eigenvalues --- 0.22039 0.22777 0.22876 0.22981 0.23601 Eigenvalues --- 0.23964 0.24118 0.24373 0.24781 0.24998 Eigenvalues --- 0.25049 0.25655 0.25924 0.26163 0.28342 Eigenvalues --- 0.29317 0.30170 0.31165 0.31897 0.33252 Eigenvalues --- 0.33419 0.33602 0.34565 0.35006 0.35155 Eigenvalues --- 0.35279 0.35326 0.35338 0.35428 0.35475 Eigenvalues --- 0.35492 0.35597 0.35721 0.35823 0.35967 Eigenvalues --- 0.36039 0.36328 0.36435 0.40378 0.42202 Eigenvalues --- 0.42753 0.43642 0.45320 0.46030 0.46656 Eigenvalues --- 0.46938 0.47886 0.48294 0.49613 0.49854 Eigenvalues --- 0.49994 0.51485 0.51673 0.52718 0.54547 Eigenvalues --- 0.55719 0.56316 0.58517 0.60608 0.64151 Eigenvalues --- 0.65298 0.72004 1.37546 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-2.61643756D-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: 1.62041 -0.62041 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00033693 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 3.29531 -0.00000 0.00000 -0.00001 -0.00001 3.29531 R2 3.24081 0.00000 -0.00000 0.00000 0.00000 3.24081 R3 2.54102 0.00000 0.00001 -0.00000 0.00001 2.54103 R4 2.55795 -0.00000 -0.00001 0.00000 -0.00001 2.55794 R5 1.85482 0.00001 -0.00000 0.00001 0.00001 1.85482 R6 2.60609 -0.00000 0.00002 -0.00000 0.00001 2.60610 R7 2.55826 -0.00001 0.00000 -0.00001 -0.00001 2.55826 R8 2.49691 -0.00000 0.00001 -0.00000 0.00001 2.49692 R9 2.56052 0.00000 -0.00001 0.00001 -0.00000 2.56052 R10 2.49262 0.00000 -0.00000 0.00000 0.00000 2.49262 R11 2.53143 0.00000 -0.00001 0.00000 -0.00001 2.53142 R12 2.74700 0.00000 0.00000 0.00000 0.00001 2.74700 R13 2.45496 -0.00000 0.00000 -0.00000 -0.00000 2.45496 R14 2.60338 0.00000 -0.00000 0.00000 -0.00000 2.60338 R15 2.18742 -0.00002 -0.00001 -0.00000 -0.00002 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 0.00000 2.04070 R18 2.86524 0.00000 -0.00001 0.00000 -0.00001 2.86523 R19 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 -0.00000 0.00001 -0.00000 0.00000 2.06492 R21 2.96311 0.00001 -0.00004 0.00004 0.00000 2.96311 R22 2.77289 -0.00000 0.00001 -0.00001 0.00000 2.77289 R23 2.79369 0.00000 0.00001 -0.00000 0.00001 2.79370 R24 2.77548 0.00001 0.00002 -0.00000 0.00002 2.77550 R25 2.98663 -0.00001 0.00000 -0.00003 -0.00002 2.98661 R26 2.54025 0.00000 -0.00001 0.00001 0.00000 2.54025 R27 2.04344 -0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73276 -0.00000 0.00001 -0.00001 -0.00001 2.73275 R29 2.54934 -0.00000 -0.00001 0.00000 -0.00001 2.54933 R30 2.05727 0.00000 -0.00000 0.00000 -0.00000 2.05727 R31 2.51992 -0.00000 -0.00001 0.00000 -0.00001 2.51992 R32 2.79166 0.00000 -0.00000 0.00000 -0.00000 2.79166 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57993 -0.00000 -0.00000 0.00000 -0.00000 2.57993 R35 2.04002 0.00000 0.00000 -0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 0.00000 -0.00000 2.78656 R37 2.64455 0.00000 -0.00000 0.00000 -0.00000 2.64455 R38 2.64302 0.00000 -0.00001 0.00001 -0.00000 2.64302 R39 2.61408 -0.00001 0.00001 -0.00001 -0.00000 2.61408 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64280 0.00000 -0.00001 0.00000 -0.00000 2.64280 R42 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64082 -0.00000 -0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 0.00000 0.00000 0.00000 0.00000 2.70926 R45 2.61591 -0.00000 0.00001 -0.00000 0.00000 2.61591 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 0.00000 2.04566 A1 1.55364 0.00000 -0.00000 0.00000 -0.00000 1.55364 A2 1.86982 -0.00000 -0.00001 0.00001 -0.00000 1.86982 A3 1.79677 0.00001 -0.00001 0.00002 0.00000 1.79677 A4 1.79616 0.00000 -0.00000 0.00001 0.00000 1.79617 A5 1.90787 -0.00000 0.00000 -0.00001 -0.00000 1.90787 A6 2.09489 0.00001 0.00001 0.00000 0.00002 2.09491 A7 2.28030 -0.00000 -0.00002 0.00000 -0.00002 2.28029 A8 1.95486 0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99789 -0.00000 0.00001 -0.00001 -0.00001 1.99788 A10 2.15940 0.00000 -0.00001 0.00001 -0.00000 2.15940 A11 2.12590 0.00000 0.00001 0.00000 0.00001 2.12590 A12 1.92605 -0.00000 0.00000 -0.00001 -0.00000 1.92604 A13 2.21203 -0.00000 -0.00001 -0.00000 -0.00001 2.21202 A14 2.14511 0.00000 0.00001 0.00001 0.00001 2.14512 A15 1.93102 0.00000 0.00000 -0.00000 0.00000 1.93102 A16 1.88968 -0.00000 -0.00001 0.00000 -0.00001 1.88967 A17 1.90189 -0.00000 -0.00000 0.00000 0.00000 1.90190 A18 1.96153 -0.00000 -0.00001 0.00001 0.00000 1.96153 A19 1.87388 -0.00000 0.00002 -0.00001 0.00001 1.87389 A20 1.90506 0.00000 -0.00000 0.00000 -0.00000 1.90505 A21 1.97114 -0.00000 -0.00001 -0.00000 -0.00001 1.97114 A22 2.00499 -0.00000 -0.00000 0.00001 0.00001 2.00500 A23 2.00655 -0.00000 -0.00001 -0.00001 -0.00001 2.00654 A24 2.12700 0.00001 0.00001 0.00001 0.00002 2.12702 A25 2.10831 0.00000 0.00000 0.00001 0.00001 2.10831 A26 2.03172 -0.00000 0.00002 -0.00002 -0.00001 2.03172 A27 2.15133 0.00000 0.00000 -0.00002 -0.00001 2.15131 A28 1.94697 -0.00000 -0.00001 0.00001 0.00000 1.94697 A29 2.08079 -0.00000 0.00000 0.00000 0.00000 2.08079 A30 2.10282 0.00000 -0.00001 0.00002 0.00001 2.10283 A31 2.10025 -0.00000 0.00001 -0.00000 0.00000 2.10026 A32 2.08294 0.00000 -0.00000 0.00000 0.00000 2.08295 A33 2.09990 0.00000 -0.00000 -0.00000 -0.00001 2.09989 A34 2.10748 0.00000 -0.00001 -0.00000 -0.00001 2.10748 A35 2.07241 -0.00000 0.00001 -0.00001 0.00000 2.07242 A36 2.08697 0.00000 -0.00001 0.00001 0.00000 2.08697 A37 2.03486 -0.00000 -0.00002 0.00001 -0.00001 2.03484 A38 2.06150 0.00000 0.00002 -0.00000 0.00002 2.06152 A39 2.17198 0.00000 -0.00001 -0.00000 -0.00001 2.17197 A40 2.12792 0.00001 0.00003 -0.00000 0.00003 2.12795 A41 2.05343 0.00000 0.00001 -0.00001 0.00001 2.05343 A42 2.11347 0.00000 0.00002 -0.00000 0.00001 2.11348 A43 2.10880 -0.00001 -0.00003 0.00001 -0.00002 2.10878 A44 2.18932 -0.00000 0.00001 -0.00001 -0.00000 2.18932 A45 2.02631 0.00000 -0.00000 -0.00001 -0.00001 2.02630 A46 2.14649 -0.00000 0.00001 -0.00001 -0.00001 2.14648 A47 1.92976 0.00000 -0.00001 0.00001 -0.00000 1.92976 A48 1.94079 0.00000 0.00000 0.00001 0.00001 1.94080 A49 1.98896 0.00000 -0.00000 0.00000 0.00000 1.98896 A50 2.19492 -0.00000 0.00001 -0.00001 -0.00001 2.19491 A51 2.09903 0.00000 -0.00001 0.00001 0.00000 2.09904 A52 1.93383 -0.00000 0.00000 -0.00001 -0.00000 1.93383 A53 2.10019 0.00000 -0.00001 0.00000 -0.00001 2.10018 A54 2.24914 0.00000 0.00001 0.00000 0.00001 2.24915 A55 1.99344 0.00000 -0.00000 0.00000 -0.00000 1.99344 A56 2.07772 0.00000 -0.00000 -0.00000 -0.00000 2.07772 A57 2.21203 -0.00000 0.00001 -0.00000 0.00000 2.21203 A58 2.12019 -0.00000 0.00000 -0.00000 -0.00000 2.12019 A59 2.08866 0.00000 -0.00000 0.00000 0.00000 2.08866 A60 2.07433 0.00000 -0.00000 0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 0.00000 -0.00000 0.00000 2.10874 A62 2.10157 -0.00000 -0.00000 -0.00000 -0.00000 2.10157 A63 2.07288 0.00000 -0.00000 0.00000 0.00000 2.07288 A64 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09875 -0.00000 -0.00000 0.00000 0.00000 2.09875 A66 2.09413 -0.00000 -0.00000 -0.00000 -0.00000 2.09413 A67 2.09400 -0.00000 -0.00001 -0.00000 -0.00001 2.09400 A68 2.09390 0.00000 0.00000 0.00000 0.00001 2.09391 A69 2.09528 -0.00000 0.00000 -0.00000 0.00000 2.09528 A70 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.09370 -0.00000 -0.00000 -0.00000 -0.00000 2.09369 A72 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A73 2.10884 -0.00000 0.00000 -0.00000 -0.00000 2.10884 A74 2.07646 0.00000 -0.00000 0.00000 -0.00000 2.07646 A75 2.09789 0.00000 -0.00000 0.00000 0.00000 2.09789 A76 3.14160 -0.00000 -0.00002 -0.00002 -0.00004 3.14156 A77 3.14185 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0.00003 -0.00004 -3.12955 D19 0.01017 0.00000 -0.00010 0.00003 -0.00007 0.01009 D20 -0.87124 0.00000 0.00010 0.00004 0.00014 -0.87110 D21 -3.02793 -0.00000 0.00012 0.00002 0.00014 -3.02779 D22 1.18515 0.00000 0.00013 0.00002 0.00015 1.18530 D23 2.25164 0.00000 0.00020 0.00001 0.00021 2.25184 D24 0.09495 0.00000 0.00022 -0.00000 0.00021 0.09516 D25 -1.97516 0.00000 0.00022 -0.00001 0.00022 -1.97494 D26 -0.00784 -0.00000 0.00000 -0.00001 -0.00001 -0.00785 D27 -3.12540 0.00000 -0.00001 0.00000 -0.00001 -3.12541 D28 0.00158 0.00000 0.00001 0.00002 0.00002 0.00160 D29 -3.14057 0.00000 -0.00002 0.00001 -0.00002 -3.14058 D30 1.15003 0.00000 0.00002 0.00002 0.00004 1.15007 D31 -1.34969 -0.00000 0.00002 -0.00001 0.00001 -1.34968 D32 -2.65832 0.00000 -0.00000 0.00001 0.00001 -2.65831 D33 -3.01848 0.00000 0.00000 0.00003 0.00003 -3.01845 D34 0.76499 -0.00000 -0.00000 0.00000 -0.00000 0.76499 D35 -0.54364 0.00000 -0.00002 0.00002 -0.00000 -0.54364 D36 -0.92342 0.00000 0.00001 0.00002 0.00003 -0.92339 D37 2.86004 -0.00000 0.00000 -0.00000 0.00000 2.86005 D38 1.55141 -0.00000 -0.00001 0.00002 0.00000 1.55141 D39 -0.03812 -0.00000 0.00000 -0.00003 -0.00003 -0.03815 D40 -2.56383 -0.00000 -0.00001 0.00002 0.00000 -2.56383 D41 2.45024 0.00000 0.00000 -0.00001 -0.00000 2.45024 D42 -0.07547 0.00000 -0.00001 0.00004 0.00003 -0.07544 D43 0.10057 0.00000 -0.00001 -0.00000 -0.00001 0.10055 D44 2.67394 -0.00000 0.00001 -0.00002 -0.00001 2.67393 D45 -2.36173 0.00000 0.00001 0.00000 0.00001 -2.36171 D46 0.21164 0.00000 0.00004 -0.00002 0.00002 0.21166 D47 -2.85274 -0.00000 -0.00006 0.00010 0.00004 -2.85270 D48 0.30325 -0.00000 -0.00007 0.00011 0.00005 0.30330 D49 -0.25724 -0.00000 -0.00005 0.00005 0.00000 -0.25724 D50 2.89875 0.00000 -0.00005 0.00007 0.00001 2.89877 D51 2.32175 0.00000 -0.00008 0.00011 0.00003 2.32178 D52 -0.80545 0.00000 -0.00009 0.00013 0.00004 -0.80541 D53 0.03049 -0.00000 0.00008 -0.00011 -0.00003 0.03046 D54 3.04229 -0.00000 0.00006 -0.00011 -0.00005 3.04224 D55 -2.52119 -0.00000 0.00006 -0.00005 0.00000 -2.52119 D56 0.49061 -0.00000 0.00004 -0.00006 -0.00002 0.49059 D57 1.19105 0.00000 0.00009 -0.00011 -0.00002 1.19103 D58 -2.08033 -0.00000 0.00007 -0.00011 -0.00004 -2.08037 D59 -0.21493 0.00000 0.00003 -0.00003 -0.00000 -0.21494 D60 -2.56669 -0.00000 0.00002 -0.00004 -0.00002 -2.56671 D61 2.31324 0.00000 -0.00001 0.00003 0.00002 2.31327 D62 -0.03851 -0.00000 -0.00001 0.00002 0.00001 -0.03850 D63 3.13311 -0.00000 0.00001 -0.00000 0.00001 3.13312 D64 -0.20402 -0.00000 0.00001 -0.00001 -0.00001 -0.20402 D65 -0.02302 -0.00000 0.00001 -0.00002 -0.00001 -0.02303 D66 2.92303 -0.00000 0.00001 -0.00003 -0.00002 2.92302 D67 -2.84909 -0.00000 0.00003 -0.00004 -0.00000 -2.84910 D68 0.46844 0.00000 0.00006 -0.00003 0.00003 0.46847 D69 0.48411 -0.00000 0.00004 -0.00003 0.00001 0.48412 D70 -2.48154 0.00000 0.00007 -0.00002 0.00005 -2.48150 D71 -0.25696 0.00000 -0.00004 0.00003 -0.00001 -0.25697 D72 2.69632 0.00000 -0.00007 0.00002 -0.00005 2.69627 D73 2.76730 -0.00000 -0.00002 0.00002 -0.00000 2.76730 D74 -0.24001 -0.00000 -0.00000 0.00002 0.00002 -0.23999 D75 -0.09152 0.00000 0.00001 0.00011 0.00013 -0.09140 D76 3.02301 0.00000 0.00003 0.00009 0.00012 3.02313 D77 1.24748 0.00000 -0.00000 0.00013 0.00013 1.24761 D78 -1.92117 0.00000 0.00001 0.00011 0.00012 -1.92105 D79 -2.68821 0.00000 -0.00001 0.00014 0.00013 -2.68808 D80 0.42633 0.00000 0.00001 0.00012 0.00013 0.42645 D81 0.00538 0.00000 -0.00002 -0.00001 -0.00003 0.00535 D82 -3.13562 0.00000 0.00002 -0.00000 0.00002 -3.13560 D83 3.14011 -0.00000 -0.00007 -0.00001 -0.00008 3.14004 D84 -0.00088 -0.00000 -0.00004 0.00000 -0.00004 -0.00091 D85 -3.14076 -0.00000 -0.00059 -0.00003 -0.00062 -3.14137 D86 0.00083 -0.00000 -0.00059 -0.00003 -0.00062 0.00021 D87 0.00021 -0.00000 -0.00062 -0.00004 -0.00066 -0.00045 D88 -3.14138 -0.00000 -0.00062 -0.00004 -0.00067 3.14114 D89 -3.14142 -0.00000 -0.00004 -0.00000 -0.00004 -3.14146 D90 0.00041 -0.00000 -0.00007 -0.00001 -0.00008 0.00033 D91 0.00017 -0.00000 -0.00003 -0.00000 -0.00004 0.00014 D92 -3.14118 -0.00000 -0.00007 -0.00000 -0.00008 -3.14125 D93 -3.14151 0.00000 0.00003 0.00000 0.00003 -3.14147 D94 0.00003 0.00000 0.00003 0.00000 0.00003 0.00006 D95 0.00008 0.00000 0.00003 0.00000 0.00003 0.00011 D96 -3.14156 0.00000 0.00003 -0.00000 0.00003 -3.14154 D97 -0.00026 0.00000 0.00002 -0.00000 0.00002 -0.00025 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14109 0.00000 0.00005 0.00000 0.00006 3.14115 D100 -0.00034 0.00000 0.00004 0.00000 0.00004 -0.00030 D101 0.00010 0.00000 0.00001 0.00000 0.00001 0.00010 D102 -3.14128 0.00000 -0.00000 0.00000 0.00000 -3.14128 D103 3.14152 0.00000 0.00003 0.00000 0.00003 3.14155 D104 0.00015 0.00000 0.00002 0.00000 0.00002 0.00017 D105 0.00016 -0.00000 -0.00002 -0.00000 -0.00002 0.00014 D106 -3.14159 -0.00000 -0.00001 0.00000 -0.00001 3.14159 D107 3.14153 -0.00000 -0.00001 -0.00000 -0.00001 3.14152 D108 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00025 -0.00000 -0.00000 0.00000 -0.00000 -0.00025 D110 3.14140 0.00000 -0.00000 0.00000 0.00000 3.14140 D111 3.14150 -0.00000 -0.00001 -0.00000 -0.00001 3.14149 D112 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00004 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001860 0.000006 NO RMS Displacement 0.000337 0.000004 NO Predicted change in Energy=-2.973287D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732451 5.276308 7.318929 2 9 0 -1.124008 7.878430 3.771224 3 9 0 3.834412 9.718553 3.961622 4 8 0 3.139063 5.677369 4.877641 5 1 0 3.376267 5.429643 3.957986 6 7 0 5.318517 7.406704 0.969670 7 7 0 4.495050 6.002020 2.519077 8 7 0 4.997021 7.113100 3.110239 9 7 0 2.016956 7.547481 8.471853 10 7 0 -0.447834 9.374174 15.437859 11 6 0 4.708180 6.228307 1.237190 12 6 0 5.478188 7.936509 2.169534 13 6 0 4.934067 7.259950 4.555083 14 6 0 3.530412 6.987224 5.059342 15 6 0 2.380808 8.044471 4.920418 16 6 0 1.044657 7.520258 4.566224 17 6 0 0.091031 8.347840 4.105037 18 6 0 0.283661 9.778340 4.193338 19 6 0 1.559130 10.217641 4.182416 20 6 0 2.589683 9.395857 4.384417 21 6 0 3.039495 7.615070 6.291385 22 6 0 2.290310 6.927877 7.363227 23 6 0 1.089568 5.482239 8.895442 24 6 0 1.333051 6.743681 9.357345 25 6 0 0.942593 7.293530 10.668681 26 6 0 0.247110 6.522272 11.606704 27 6 0 -0.112627 7.051959 12.832906 28 6 0 0.221268 8.374158 13.142951 29 6 0 0.915798 9.154898 12.215063 30 6 0 1.270400 8.614447 10.990970 31 6 0 -0.149031 8.927511 14.412643 32 1 0 4.413316 5.519218 0.476977 33 1 0 5.925005 8.892388 2.399345 34 1 0 0.837689 6.466686 4.694492 35 1 0 -0.579225 10.398588 4.429770 36 1 0 3.646488 8.420278 6.691253 37 1 0 0.579784 4.667468 9.387035 38 1 0 -0.019439 5.495893 11.383546 39 1 0 -0.651190 6.446381 13.552393 40 1 0 1.174419 10.179576 12.455639 41 1 0 1.808324 9.212841 10.266808 42 1 0 5.278834 8.256501 4.811078 43 1 0 5.595352 6.522357 5.016250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245628 0.000000 3 F 5.951747 5.292281 0.000000 4 O 2.845925 4.923678 4.201640 0.000000 5 H 3.744540 5.126784 4.313312 0.981529 0.000000 6 N 7.596812 7.041120 4.061895 4.797173 4.075677 7 N 5.585444 6.054965 4.041039 2.739877 1.910432 8 N 5.634207 6.204001 2.977397 2.938885 2.485870 9 N 2.562890 5.663136 5.325306 4.204141 5.167974 10 N 9.352175 11.781547 12.253989 11.749485 12.726765 11 C 6.837310 6.569525 4.513072 4.002318 3.132825 12 C 6.900977 6.793952 3.014840 4.231911 3.728407 13 C 4.671619 6.139806 2.757927 2.414673 2.476548 14 C 3.356431 4.910919 2.959318 1.379090 1.913846 15 C 3.719671 3.692147 2.415534 2.485952 2.958807 16 C 3.617424 2.337396 3.602885 2.807091 3.190146 17 C 4.738952 1.344655 3.989026 4.125389 4.396621 18 C 5.668915 2.401951 3.558806 5.043764 5.341420 19 C 5.855298 3.583325 2.339818 4.857324 5.126137 20 C 5.129999 4.058337 1.353602 3.791074 4.065884 21 C 2.869498 4.873944 3.237952 2.400682 3.214694 22 C 1.743803 5.046148 4.662944 2.909001 3.875522 23 C 1.714963 6.074476 7.058548 4.514557 5.441528 24 C 2.543196 6.207217 6.649849 4.946357 5.920684 25 C 3.989223 7.224117 7.695973 6.400984 7.377687 26 C 4.705707 8.069317 9.029520 7.372756 8.335966 27 C 6.079572 9.155328 10.069236 8.703403 9.673081 28 C 6.767539 9.480759 9.957862 9.170689 10.148289 29 C 6.299405 8.780011 8.772417 8.418662 9.386732 30 C 4.984029 7.641966 7.563395 7.034992 8.002532 31 C 8.197075 10.737363 11.212378 10.596757 11.574224 32 H 7.352438 6.861480 5.487467 4.584166 3.633307 33 H 7.406473 7.252499 2.737487 4.923390 4.573405 34 H 3.017493 2.587220 4.482420 2.439854 2.839415 35 H 6.318926 2.661140 4.490190 6.026289 6.368588 36 H 3.733907 5.619413 3.028485 3.327194 4.060501 37 H 2.444666 6.689583 8.095750 5.282465 6.154331 38 H 4.431529 8.052578 9.368457 7.234353 8.165424 39 H 6.775463 9.896747 11.081996 9.497827 10.454990 40 H 7.123147 9.273463 8.912712 9.030822 9.980987 41 H 4.918541 7.250644 6.642000 6.581303 7.521454 42 H 5.267608 6.497740 2.223854 3.351861 3.512642 43 H 4.666581 6.966981 3.798528 2.601264 2.690406 6 7 8 9 10 6 N 0.000000 7 N 2.247643 0.000000 8 N 2.184399 1.354971 0.000000 9 N 8.197736 6.630606 6.149502 0.000000 10 N 15.698734 14.237221 13.664886 7.611651 0.000000 11 C 1.353772 1.319040 2.091555 7.830917 15.431784 12 C 1.321311 2.197951 1.339571 7.200743 14.602503 13 C 3.608951 2.433196 1.453651 4.892167 12.323539 14 C 4.483158 2.890346 2.442496 3.774873 11.368271 15 C 4.964403 3.795795 3.314931 3.604453 10.972051 16 C 5.586947 4.289647 4.231648 4.024928 11.129105 17 C 6.167891 5.235793 5.155865 4.839302 11.391953 18 C 6.431677 5.899113 5.521989 5.127059 11.275535 19 C 5.688242 5.399795 4.754664 5.073325 11.464045 20 C 4.802474 4.316022 3.553840 4.522350 11.463227 21 C 5.792928 4.353261 3.768763 2.409272 9.945546 22 C 7.090620 5.402210 5.044651 1.299109 8.870258 23 C 9.187244 7.247448 7.169133 2.303193 7.766208 24 C 9.310029 7.570350 7.251722 1.377649 6.860299 25 C 10.641069 8.983540 8.579102 2.458618 5.385854 26 C 11.817270 10.044929 9.751956 3.743086 4.826391 27 C 13.052185 11.344960 10.983737 4.878468 3.505827 28 C 13.232789 11.694398 11.182727 5.072184 2.591203 29 C 12.202417 10.805731 10.184455 4.219947 3.506279 30 C 10.875309 9.433775 8.845771 2.835791 4.827457 31 C 14.591795 13.098966 12.550629 6.472169 1.157522 32 H 2.150521 2.099988 3.132928 8.589204 16.196279 33 H 2.149198 3.226969 2.128941 7.345541 14.520607 34 H 5.902183 4.280728 4.497527 4.102102 11.203838 35 H 7.463714 6.980604 6.605309 5.586358 11.056433 36 H 6.046448 4.896436 4.044295 2.566648 9.704458 37 H 10.040470 8.017430 8.055511 3.346266 7.734439 38 H 11.857226 9.960702 9.809579 4.102911 5.626903 39 H 13.960106 12.182582 11.890559 5.843228 3.488310 40 H 12.521576 11.278911 10.552348 4.848540 3.489128 41 H 10.100514 8.806544 8.111300 2.457401 5.644116 42 H 3.934482 3.309119 2.068729 4.954173 12.123217 43 H 4.151327 2.778000 2.083232 5.079074 12.379939 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481914 2.538630 0.000000 14 C 4.070865 3.611920 1.516214 0.000000 15 C 4.720305 4.144006 2.695936 1.568012 0.000000 16 C 5.115956 5.057034 3.898127 2.589646 1.478361 17 C 5.833955 5.739062 4.984079 3.819858 2.449481 18 C 6.396711 5.871221 5.300888 4.368258 2.816553 19 C 5.874152 4.961278 4.503000 3.884655 2.437718 20 C 4.942311 3.921589 3.176060 2.672453 1.468730 21 C 5.500228 4.800022 2.594274 1.467352 1.580445 22 C 6.622977 6.176922 3.871098 2.617110 2.687432 23 C 8.502928 8.397694 6.064581 4.789401 4.902362 24 C 8.808747 8.382698 6.024580 4.833274 4.740904 25 C 10.211140 9.655079 7.301306 6.185088 5.972848 26 C 11.292226 10.882298 8.499240 7.339223 7.181656 27 C 12.584880 12.072578 9.697151 8.585116 8.355224 28 C 12.902876 12.175493 9.859179 8.844137 8.507782 29 C 11.977512 11.100114 8.855089 7.920818 7.522709 30 C 10.613586 9.797082 7.528463 6.552840 6.197538 31 C 14.299328 13.510789 11.215620 10.236565 9.863174 32 H 1.080590 3.137196 4.464558 4.892098 5.500196 33 H 3.150967 1.079890 2.879933 4.054541 4.431264 34 H 5.195235 5.483615 4.174807 2.766737 2.218483 35 H 7.452548 6.918292 6.345324 5.377999 3.813711 36 H 5.973168 4.902562 2.750899 2.174915 2.208854 37 H 9.268217 9.315220 7.002036 5.728560 5.882049 38 H 11.217636 11.003570 8.618412 7.404125 7.350406 39 H 13.432596 13.013810 10.621138 9.482100 9.287513 40 H 12.407804 11.373554 9.223771 8.393273 7.924242 41 H 9.942365 8.981247 6.797636 5.919178 5.502429 42 H 4.148722 2.668313 1.085132 2.174782 2.907829 43 H 3.892921 3.180777 1.092711 2.117058 3.557992 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411865 1.446110 0.000000 19 C 2.772700 2.378542 1.349046 0.000000 20 C 2.436807 2.723905 2.345324 1.333482 0.000000 21 C 2.639043 3.743062 4.083645 3.662322 2.647652 22 C 3.118620 4.179584 4.711685 4.634083 3.879931 23 C 4.785150 5.670690 6.419949 6.697546 6.157605 24 C 4.862209 5.630513 6.080899 6.236938 5.774355 25 C 6.107520 6.702101 6.966961 7.141581 6.828226 26 C 7.155446 7.722180 8.096994 8.396261 8.118286 27 C 8.360421 8.825898 9.068204 9.362013 9.174601 28 C 8.658369 9.038890 9.059315 9.245511 9.130454 29 C 7.822620 8.191709 8.070709 8.128143 8.011178 30 C 6.521163 6.991285 6.966785 7.000714 6.782157 31 C 10.017845 10.326684 10.263787 10.451784 10.406019 32 H 5.663388 6.312374 7.000393 6.629618 5.798452 33 H 5.513247 6.102554 5.985656 4.898622 3.913867 34 H 1.081344 2.108008 3.394872 3.853877 3.427196 35 H 3.307627 2.181803 1.088660 2.160206 3.324080 36 H 3.477831 4.397162 4.403693 3.725834 2.718471 37 H 5.620919 6.456277 7.292680 7.671479 7.171021 38 H 7.190705 7.818088 8.374384 8.754602 8.426450 39 H 9.207624 9.665349 9.978367 10.339457 10.161420 40 H 8.326564 8.617514 8.319859 8.282250 8.231757 41 H 5.995389 6.454824 6.287402 6.171835 5.936881 42 H 4.304679 5.236425 5.258265 4.251763 2.951560 43 H 4.680508 5.870285 6.284319 5.535475 4.205978 21 22 23 24 25 21 C 0.000000 22 C 1.477280 0.000000 23 C 3.890025 2.424733 0.000000 24 C 3.615436 2.219635 1.365238 0.000000 25 C 4.864268 3.588324 2.539046 1.474583 0.000000 26 C 6.102805 4.727184 3.023631 2.507569 1.399436 27 C 7.283162 5.975524 4.406009 3.776843 2.419858 28 C 7.447320 6.306970 5.211379 4.269113 2.794652 29 C 6.478512 5.512641 4.953635 3.762262 2.420063 30 C 5.120014 4.128590 3.772886 2.484436 1.398624 31 C 8.822927 7.722901 6.621446 5.702782 4.228332 32 H 6.331455 7.342473 9.050923 9.478833 10.911688 33 H 5.010557 6.458362 8.786913 8.609108 9.785841 34 H 2.952423 3.073264 4.322100 4.697265 6.032048 35 H 4.930387 5.374498 6.848180 6.426207 7.133115 36 H 1.084756 2.125566 4.475306 3.907814 4.939690 37 H 4.931691 3.482979 1.079534 2.208835 2.944562 38 H 6.306988 4.852678 2.724105 2.737097 2.160564 39 H 8.228561 6.869500 5.064287 4.650165 3.401999 40 H 6.932043 6.144218 5.894674 4.629251 3.402385 41 H 4.457875 3.726145 4.039140 2.673903 2.143536 42 H 2.759961 4.148491 6.475222 6.206961 7.351313 43 H 3.058169 4.073825 6.035898 6.087799 7.361580 26 27 28 29 30 26 C 0.000000 27 C 1.383312 0.000000 28 C 2.406285 1.398507 0.000000 29 C 2.783516 2.421102 1.397463 0.000000 30 C 2.409035 2.783318 2.406126 1.384281 0.000000 31 C 3.716908 2.452466 1.433681 2.452535 3.717613 32 H 11.926198 13.247733 13.643711 12.776285 11.401859 33 H 11.073906 12.194235 12.174820 11.023129 9.775408 34 H 6.937617 8.214586 8.683022 7.986962 6.666764 35 H 8.198599 9.057059 8.981014 8.024502 7.046531 36 H 6.270554 7.329607 7.304701 6.205546 4.916406 37 H 2.911683 4.247265 5.289139 5.314854 4.316040 38 H 1.083652 2.128537 3.381990 3.867093 3.397526 39 H 2.144391 1.083715 2.155261 3.402935 3.867029 40 H 3.867359 3.403058 2.154166 1.083848 2.145716 41 H 3.387015 3.865788 3.390329 2.143748 1.082518 42 H 8.631704 9.740045 9.747457 8.640728 7.374736 43 H 8.487507 9.693380 9.917319 8.980613 7.666768 31 32 33 34 35 31 C 0.000000 32 H 15.054377 0.000000 33 H 13.461593 4.166410 0.000000 34 H 10.073318 5.609834 6.085434 0.000000 35 H 10.099846 8.022362 6.978271 4.187789 0.000000 36 H 8.618765 6.900826 4.882111 3.961430 5.185042 37 H 6.628414 9.737072 9.759566 5.032261 7.665736 38 H 4.579108 11.772982 11.295506 6.813263 8.526710 39 H 2.673612 14.052592 13.176485 8.982181 9.942201 40 H 2.673771 13.255102 11.196158 8.610130 8.218138 41 H 4.593539 10.782840 8.885197 6.287623 6.416961 42 H 11.049979 5.198680 2.576499 4.789656 6.249063 43 H 11.272751 4.796716 3.545970 4.768856 7.313995 36 37 38 39 40 36 H 0.000000 37 H 5.545763 0.000000 38 H 6.633902 2.243081 0.000000 39 H 8.333159 4.693617 2.450803 0.000000 40 H 6.514169 6.336660 4.950916 4.297960 0.000000 41 H 4.097755 4.789961 4.289933 4.949502 2.475357 42 H 2.495283 7.476737 8.882004 10.716917 8.887280 43 H 3.194654 6.906540 8.551139 10.577845 9.394914 41 42 43 41 H 0.000000 42 H 6.536362 0.000000 43 H 7.010610 1.774692 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202083 0.0637642 0.0616387 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4122935290 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000615 -0.000421 0.000280 Rot= 1.000000 0.000009 -0.000002 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1211 319. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2389 1995. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 0.000002718 0.000003955 -0.000000701 2 9 0.000001777 0.000004104 -0.000000888 3 9 0.000001164 0.000000027 0.000000146 4 8 -0.000001960 0.000004350 0.000007895 5 1 0.000001306 0.000001364 -0.000004740 6 7 -0.000001576 -0.000004305 0.000008998 7 7 -0.000000013 -0.000003733 0.000000277 8 7 -0.000000008 -0.000002267 0.000002266 9 7 -0.000000356 0.000000061 -0.000003180 10 7 -0.000001924 0.000002044 0.000006201 11 6 0.000002522 0.000006654 -0.000007008 12 6 0.000002351 0.000003428 -0.000005964 13 6 0.000003228 -0.000000342 0.000002126 14 6 0.000000430 -0.000010188 -0.000002731 15 6 -0.000000484 0.000005250 0.000011109 16 6 0.000000727 -0.000004308 -0.000001324 17 6 0.000000359 0.000000801 0.000000463 18 6 0.000001315 0.000006784 -0.000000757 19 6 -0.000000868 -0.000009020 0.000003847 20 6 0.000003016 0.000005189 -0.000004269 21 6 -0.000001191 0.000003125 -0.000008948 22 6 -0.000003157 0.000000446 0.000000794 23 6 -0.000004844 -0.000003280 0.000003204 24 6 -0.000000026 -0.000002212 -0.000001205 25 6 -0.000001379 -0.000003025 -0.000000398 26 6 -0.000003705 -0.000000843 0.000004302 27 6 -0.000000400 -0.000004661 -0.000005267 28 6 0.000000834 0.000002429 -0.000000360 29 6 0.000000174 -0.000003885 -0.000003208 30 6 0.000001235 0.000007325 0.000002912 31 6 0.000000119 -0.000003121 -0.000006333 32 1 -0.000000031 -0.000000332 0.000001185 33 1 0.000002054 -0.000001279 -0.000000080 34 1 -0.000000078 0.000002085 0.000000817 35 1 0.000000731 0.000001198 -0.000000815 36 1 0.000002092 -0.000002995 0.000001026 37 1 -0.000001755 0.000000812 -0.000000111 38 1 -0.000001622 0.000000332 -0.000001081 39 1 -0.000001871 -0.000000516 -0.000000371 40 1 0.000000557 0.000000526 0.000000350 41 1 -0.000000419 -0.000001056 0.000001070 42 1 0.000000779 -0.000001236 -0.000000008 43 1 -0.000001819 0.000000316 0.000000756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011109 RMS 0.000003334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006902 RMS 0.000001732 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= -3.91D-09 DEPred=-2.97D-09 R= 1.32D+00 Trust test= 1.32D+00 RLast= 1.44D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00052 0.00190 0.00307 0.00933 0.01054 Eigenvalues --- 0.01298 0.01460 0.01527 0.01682 0.01804 Eigenvalues --- 0.01854 0.01887 0.01964 0.02091 0.02096 Eigenvalues --- 0.02119 0.02170 0.02175 0.02205 0.02209 Eigenvalues --- 0.02228 0.02235 0.02239 0.02305 0.02403 Eigenvalues --- 0.02445 0.02459 0.02530 0.02540 0.02606 Eigenvalues --- 0.03030 0.03563 0.04209 0.04869 0.05359 Eigenvalues --- 0.05529 0.05582 0.05856 0.06596 0.06936 Eigenvalues --- 0.08589 0.08833 0.09319 0.10030 0.12305 Eigenvalues --- 0.13158 0.15436 0.15857 0.15925 0.15987 Eigenvalues --- 0.16000 0.16001 0.16009 0.16067 0.16141 Eigenvalues --- 0.16702 0.17732 0.18087 0.20378 0.21222 Eigenvalues --- 0.22035 0.22502 0.22843 0.22937 0.23629 Eigenvalues --- 0.23957 0.24130 0.24391 0.24754 0.25004 Eigenvalues --- 0.25053 0.25719 0.25977 0.26210 0.28214 Eigenvalues --- 0.29477 0.30205 0.31198 0.31942 0.33076 Eigenvalues --- 0.33316 0.33519 0.34631 0.35001 0.35065 Eigenvalues --- 0.35301 0.35321 0.35376 0.35424 0.35476 Eigenvalues --- 0.35510 0.35621 0.35757 0.35860 0.35965 Eigenvalues --- 0.36007 0.36274 0.36449 0.40413 0.42211 Eigenvalues --- 0.42751 0.43212 0.44986 0.46038 0.46747 Eigenvalues --- 0.46920 0.47763 0.48247 0.49609 0.50021 Eigenvalues --- 0.50167 0.51549 0.51991 0.52901 0.54388 Eigenvalues --- 0.55783 0.56326 0.58153 0.59919 0.61756 Eigenvalues --- 0.64999 0.66792 1.54826 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.64990904D-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: 1.65654 -0.65654 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021009 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 -0.00000 -0.00001 3.29530 R2 3.24081 0.00000 0.00000 0.00000 0.00001 3.24082 R3 2.54103 -0.00000 0.00000 -0.00000 0.00000 2.54103 R4 2.55794 0.00000 -0.00001 0.00000 -0.00001 2.55793 R5 1.85482 0.00000 0.00000 0.00000 0.00001 1.85483 R6 2.60610 -0.00001 0.00001 -0.00001 -0.00000 2.60610 R7 2.55826 -0.00001 -0.00000 -0.00001 -0.00001 2.55825 R8 2.49692 -0.00000 0.00000 -0.00001 -0.00000 2.49691 R9 2.56052 0.00000 -0.00000 0.00000 0.00000 2.56052 R10 2.49262 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53142 0.00000 -0.00000 0.00001 0.00000 2.53142 R12 2.74700 0.00000 0.00000 0.00000 0.00001 2.74701 R13 2.45496 -0.00000 -0.00000 -0.00000 -0.00000 2.45496 R14 2.60338 0.00000 -0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00001 -0.00001 0.00000 -0.00001 2.18739 R16 2.04202 -0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04070 -0.00000 0.00000 -0.00000 0.00000 2.04070 R18 2.86523 0.00000 -0.00001 0.00000 -0.00000 2.86523 R19 2.05060 -0.00000 0.00000 -0.00000 0.00000 2.05060 R20 2.06492 -0.00000 0.00000 -0.00000 0.00000 2.06492 R21 2.96311 0.00000 0.00000 0.00001 0.00001 2.96312 R22 2.77289 -0.00000 0.00000 0.00000 0.00001 2.77290 R23 2.79370 0.00000 0.00000 0.00001 0.00001 2.79371 R24 2.77550 0.00000 0.00001 0.00001 0.00002 2.77552 R25 2.98661 -0.00000 -0.00002 -0.00003 -0.00004 2.98657 R26 2.54025 0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73275 -0.00000 -0.00000 0.00000 -0.00000 2.73275 R29 2.54933 -0.00000 -0.00001 -0.00001 -0.00001 2.54932 R30 2.05727 0.00000 -0.00000 -0.00000 -0.00000 2.05727 R31 2.51992 -0.00000 -0.00000 -0.00001 -0.00001 2.51990 R32 2.79166 0.00000 -0.00000 0.00001 0.00001 2.79166 R33 2.04989 -0.00000 0.00000 -0.00000 0.00000 2.04989 R34 2.57993 -0.00000 -0.00000 -0.00000 -0.00000 2.57993 R35 2.04002 -0.00000 0.00000 -0.00000 0.00000 2.04002 R36 2.78656 0.00000 -0.00000 0.00000 -0.00000 2.78656 R37 2.64455 0.00000 -0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 -0.00000 0.00000 0.00000 2.64302 R39 2.61408 -0.00000 -0.00000 -0.00000 -0.00001 2.61408 R40 2.04781 -0.00000 0.00000 -0.00000 0.00000 2.04781 R41 2.64280 0.00000 -0.00000 0.00000 0.00000 2.64280 R42 2.04792 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 -0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 0.00000 0.00000 -0.00000 0.00000 2.70927 R45 2.61591 -0.00000 0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 -0.00000 0.00001 0.00000 1.55364 A2 1.86982 -0.00000 -0.00000 -0.00002 -0.00003 1.86979 A3 1.79677 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79617 -0.00000 0.00000 -0.00001 -0.00000 1.79616 A5 1.90787 -0.00000 -0.00000 0.00000 0.00000 1.90787 A6 2.09491 0.00000 0.00001 0.00000 0.00001 2.09492 A7 2.28029 -0.00000 -0.00001 -0.00000 -0.00001 2.28027 A8 1.95486 0.00000 -0.00000 0.00000 0.00000 1.95486 A9 1.99788 -0.00000 -0.00000 0.00000 0.00000 1.99789 A10 2.15940 0.00000 -0.00000 0.00000 0.00000 2.15940 A11 2.12590 -0.00000 0.00001 -0.00001 -0.00000 2.12590 A12 1.92604 -0.00000 -0.00000 -0.00000 -0.00000 1.92604 A13 2.21202 -0.00000 -0.00001 -0.00000 -0.00001 2.21201 A14 2.14512 0.00000 0.00001 0.00000 0.00001 2.14514 A15 1.93102 0.00000 0.00000 0.00001 0.00001 1.93103 A16 1.88967 -0.00000 -0.00001 -0.00000 -0.00001 1.88966 A17 1.90190 0.00000 0.00000 0.00000 0.00001 1.90190 A18 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A19 1.87389 -0.00000 0.00000 -0.00001 -0.00000 1.87389 A20 1.90505 0.00000 -0.00000 -0.00000 -0.00000 1.90505 A21 1.97114 0.00000 -0.00000 -0.00000 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0.00001 0.00002 0.00002 0.00004 2.12799 A41 2.05343 0.00000 0.00000 0.00001 0.00001 2.05345 A42 2.11348 0.00000 0.00001 0.00001 0.00001 2.11349 A43 2.10878 -0.00000 -0.00001 -0.00001 -0.00003 2.10875 A44 2.18932 -0.00000 -0.00000 -0.00000 -0.00000 2.18931 A45 2.02630 0.00000 -0.00001 -0.00001 -0.00001 2.02629 A46 2.14648 -0.00000 -0.00000 -0.00001 -0.00001 2.14647 A47 1.92976 0.00000 -0.00000 0.00002 0.00001 1.92977 A48 1.94080 0.00000 0.00001 -0.00000 0.00001 1.94081 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19491 -0.00000 -0.00000 -0.00000 -0.00001 2.19490 A51 2.09904 0.00000 0.00000 0.00000 0.00001 2.09904 A52 1.93383 -0.00000 -0.00000 -0.00001 -0.00001 1.93382 A53 2.10018 0.00000 -0.00000 0.00001 0.00000 2.10019 A54 2.24915 0.00000 0.00000 -0.00000 0.00000 2.24915 A55 1.99344 0.00000 -0.00000 0.00000 0.00000 1.99344 A56 2.07772 0.00000 -0.00000 0.00000 -0.00000 2.07772 A57 2.21203 -0.00000 0.00000 -0.00000 -0.00000 2.21203 A58 2.12019 -0.00000 -0.00000 -0.00000 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0.00001 -0.00001 -3.12956 D19 0.01009 0.00000 -0.00005 0.00003 -0.00002 0.01007 D20 -0.87110 0.00000 0.00009 -0.00000 0.00009 -0.87102 D21 -3.02779 -0.00000 0.00009 -0.00001 0.00009 -3.02770 D22 1.18530 0.00000 0.00010 -0.00000 0.00009 1.18539 D23 2.25184 0.00000 0.00014 -0.00002 0.00012 2.25196 D24 0.09516 -0.00000 0.00014 -0.00002 0.00012 0.09528 D25 -1.97494 0.00000 0.00014 -0.00002 0.00012 -1.97482 D26 -0.00785 -0.00000 -0.00001 0.00001 0.00000 -0.00784 D27 -3.12541 0.00000 -0.00000 0.00002 0.00001 -3.12540 D28 0.00160 -0.00000 0.00002 -0.00001 0.00000 0.00160 D29 -3.14058 -0.00000 -0.00001 -0.00000 -0.00001 -3.14060 D30 1.15007 0.00000 0.00003 -0.00001 0.00001 1.15008 D31 -1.34968 -0.00000 0.00001 -0.00001 -0.00001 -1.34969 D32 -2.65831 0.00000 0.00001 0.00000 0.00001 -2.65830 D33 -3.01845 0.00000 0.00002 -0.00001 0.00001 -3.01844 D34 0.76499 -0.00000 -0.00000 -0.00002 -0.00002 0.76497 D35 -0.54364 0.00000 -0.00000 0.00000 -0.00000 -0.54364 D36 -0.92339 -0.00000 0.00002 -0.00002 0.00000 -0.92339 D37 2.86005 -0.00000 0.00000 -0.00002 -0.00002 2.86003 D38 1.55141 -0.00000 0.00000 -0.00000 -0.00000 1.55141 D39 -0.03815 -0.00000 -0.00002 0.00000 -0.00002 -0.03817 D40 -2.56383 0.00000 0.00000 0.00005 0.00005 -2.56378 D41 2.45024 0.00000 -0.00000 0.00001 0.00001 2.45025 D42 -0.07544 0.00000 0.00002 0.00005 0.00007 -0.07536 D43 0.10055 0.00000 -0.00001 0.00001 0.00000 0.10056 D44 2.67393 -0.00000 -0.00001 -0.00001 -0.00002 2.67391 D45 -2.36171 -0.00000 0.00001 0.00000 0.00001 -2.36170 D46 0.21166 -0.00000 0.00001 -0.00002 -0.00001 0.21165 D47 -2.85270 -0.00000 0.00002 0.00003 0.00005 -2.85265 D48 0.30330 0.00000 0.00003 0.00004 0.00007 0.30337 D49 -0.25724 -0.00000 0.00000 -0.00001 -0.00001 -0.25725 D50 2.89877 -0.00000 0.00001 -0.00000 0.00001 2.89877 D51 2.32178 0.00000 0.00002 0.00003 0.00005 2.32183 D52 -0.80541 0.00000 0.00003 0.00004 0.00007 -0.80534 D53 0.03046 -0.00000 -0.00002 -0.00002 -0.00004 0.03042 D54 3.04224 -0.00000 -0.00003 -0.00003 -0.00006 3.04218 D55 -2.52119 0.00000 0.00000 0.00003 0.00003 -2.52116 D56 0.49059 0.00000 -0.00001 0.00002 0.00001 0.49060 D57 1.19103 0.00000 -0.00001 -0.00001 -0.00002 1.19101 D58 -2.08037 0.00000 -0.00003 -0.00002 -0.00004 -2.08042 D59 -0.21494 -0.00000 -0.00000 -0.00002 -0.00002 -0.21495 D60 -2.56671 -0.00000 -0.00001 -0.00002 -0.00003 -2.56674 D61 2.31327 0.00000 0.00001 0.00002 0.00003 2.31330 D62 -0.03850 0.00000 0.00001 0.00001 0.00002 -0.03848 D63 3.13312 -0.00000 0.00000 -0.00001 -0.00000 3.13311 D64 -0.20402 -0.00000 -0.00000 -0.00000 -0.00001 -0.20403 D65 -0.02303 -0.00000 -0.00000 -0.00002 -0.00002 -0.02305 D66 2.92302 -0.00000 -0.00001 -0.00001 -0.00002 2.92300 D67 -2.84910 0.00000 -0.00000 0.00001 0.00001 -2.84909 D68 0.46847 -0.00000 0.00002 0.00000 0.00002 0.46850 D69 0.48412 -0.00000 0.00000 0.00001 0.00001 0.48413 D70 -2.48150 -0.00000 0.00003 -0.00000 0.00003 -2.48147 D71 -0.25697 0.00000 -0.00001 0.00000 -0.00001 -0.25698 D72 2.69627 0.00000 -0.00003 0.00001 -0.00002 2.69625 D73 2.76730 -0.00000 -0.00000 -0.00002 -0.00002 2.76727 D74 -0.23999 -0.00000 0.00001 -0.00001 0.00000 -0.23999 D75 -0.09140 0.00000 0.00008 0.00006 0.00014 -0.09125 D76 3.02313 -0.00000 0.00008 0.00005 0.00013 3.02327 D77 1.24761 0.00000 0.00008 0.00007 0.00015 1.24776 D78 -1.92105 0.00000 0.00008 0.00006 0.00014 -1.92091 D79 -2.68808 0.00000 0.00009 0.00008 0.00017 -2.68791 D80 0.42645 0.00000 0.00008 0.00008 0.00016 0.42661 D81 0.00535 0.00000 -0.00002 0.00001 -0.00001 0.00534 D82 -3.13560 0.00000 0.00001 -0.00000 0.00001 -3.13559 D83 3.14004 0.00000 -0.00005 0.00001 -0.00004 3.13999 D84 -0.00091 -0.00000 -0.00002 0.00000 -0.00002 -0.00094 D85 -3.14137 -0.00000 -0.00040 0.00001 -0.00040 3.14142 D86 0.00021 -0.00000 -0.00041 0.00001 -0.00040 -0.00018 D87 -0.00045 -0.00000 -0.00043 0.00002 -0.00042 -0.00087 D88 3.14114 -0.00000 -0.00044 0.00002 -0.00042 3.14072 D89 -3.14146 -0.00000 -0.00003 0.00000 -0.00003 -3.14149 D90 0.00033 -0.00000 -0.00005 0.00000 -0.00005 0.00028 D91 0.00014 -0.00000 -0.00002 -0.00000 -0.00002 0.00011 D92 -3.14125 -0.00000 -0.00005 -0.00000 -0.00005 -3.14130 D93 -3.14147 0.00000 0.00002 -0.00000 0.00002 -3.14145 D94 0.00006 0.00000 0.00002 -0.00000 0.00002 0.00008 D95 0.00011 0.00000 0.00002 0.00000 0.00002 0.00013 D96 -3.14154 0.00000 0.00002 0.00000 0.00002 -3.14152 D97 -0.00025 0.00000 0.00001 -0.00000 0.00001 -0.00023 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14115 0.00000 0.00004 0.00000 0.00004 3.14119 D100 -0.00030 0.00000 0.00002 -0.00000 0.00002 -0.00027 D101 0.00010 0.00000 0.00001 0.00000 0.00001 0.00011 D102 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D103 3.14155 0.00000 0.00002 0.00000 0.00002 3.14157 D104 0.00017 0.00000 0.00001 -0.00000 0.00001 0.00018 D105 0.00014 -0.00000 -0.00001 -0.00000 -0.00001 0.00013 D106 3.14159 -0.00000 -0.00001 -0.00000 -0.00001 3.14158 D107 3.14152 0.00000 -0.00001 0.00000 -0.00000 3.14152 D108 -0.00022 0.00000 -0.00000 0.00000 -0.00000 -0.00022 D109 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14149 -0.00000 -0.00001 -0.00000 -0.00001 3.14148 D112 -0.00004 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001151 0.000006 NO RMS Displacement 0.000210 0.000004 NO Predicted change in Energy=-1.807571D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732784 5.276223 7.319061 2 9 0 -1.124050 7.878279 3.771392 3 9 0 3.834321 9.718547 3.961528 4 8 0 3.139112 5.677372 4.877649 5 1 0 3.376230 5.429694 3.957956 6 7 0 5.318516 7.406756 0.969613 7 7 0 4.494931 6.002111 2.518991 8 7 0 4.996993 7.113139 3.110174 9 7 0 2.016971 7.547501 8.471847 10 7 0 -0.448013 9.374213 15.437782 11 6 0 4.708075 6.228412 1.237106 12 6 0 5.478240 7.936523 2.169486 13 6 0 4.934076 7.259976 4.555024 14 6 0 3.530443 6.987234 5.059331 15 6 0 2.380802 8.044460 4.920481 16 6 0 1.044649 7.520199 4.566346 17 6 0 0.090985 8.347737 4.105156 18 6 0 0.283572 9.778246 4.193404 19 6 0 1.559031 10.217556 4.182418 20 6 0 2.589630 9.395836 4.384408 21 6 0 3.039560 7.615075 6.291394 22 6 0 2.290429 6.927864 7.363267 23 6 0 1.089848 5.482162 8.895556 24 6 0 1.333154 6.743668 9.357377 25 6 0 0.942614 7.293543 10.668677 26 6 0 0.246805 6.522397 11.606550 27 6 0 -0.112981 7.052095 12.832731 28 6 0 0.221179 8.374198 13.142902 29 6 0 0.916017 9.154831 12.215155 30 6 0 1.270672 8.614371 10.991083 31 6 0 -0.149169 8.927566 14.412576 32 1 0 4.413151 5.519364 0.476879 33 1 0 5.925145 8.892358 2.399304 34 1 0 0.837707 6.466629 4.694673 35 1 0 -0.579312 10.398487 4.429861 36 1 0 3.646574 8.420282 6.691237 37 1 0 0.580193 4.667344 9.387204 38 1 0 -0.019984 5.496104 11.383278 39 1 0 -0.651799 6.446605 13.552103 40 1 0 1.174839 10.179437 12.455828 41 1 0 1.808833 9.212683 10.267031 42 1 0 5.278842 8.256530 4.811009 43 1 0 5.595385 6.522391 5.016172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245775 0.000000 3 F 5.951784 5.292276 0.000000 4 O 2.845904 4.923652 4.201629 0.000000 5 H 3.744530 5.126685 4.313249 0.981533 0.000000 6 N 7.596851 7.041233 4.061867 4.797220 4.075714 7 N 5.585432 6.054871 4.040942 2.739885 1.910438 8 N 5.634186 6.204016 2.977374 2.938897 2.485879 9 N 2.562885 5.663012 5.325334 4.204145 5.167969 10 N 9.352167 11.781320 12.254034 11.749489 12.726763 11 C 6.837339 6.569502 4.512977 4.002355 3.132856 12 C 6.900997 6.794095 3.014878 4.231954 3.728439 13 C 4.671557 6.139811 2.757947 2.414668 2.476552 14 C 3.356415 4.910912 2.959321 1.379089 1.913829 15 C 3.719711 3.692155 2.415548 2.485956 2.958773 16 C 3.617513 2.337398 3.602888 2.807079 3.190082 17 C 4.739081 1.344656 3.989024 4.125369 4.396530 18 C 5.669053 2.401951 3.558812 5.043755 5.341337 19 C 5.855381 3.583306 2.339818 4.857291 5.126034 20 C 5.130067 4.058347 1.353598 3.791068 4.065819 21 C 2.869494 4.873945 3.237980 2.400683 3.214681 22 C 1.743800 5.046140 4.662976 2.909001 3.875516 23 C 1.714967 6.074518 7.058592 4.514550 5.441525 24 C 2.543192 6.207127 6.649882 4.946355 5.920679 25 C 3.989220 7.223957 7.696003 6.400986 7.377683 26 C 4.705703 8.068914 9.029508 7.372762 8.335964 27 C 6.079565 9.154927 10.069230 8.703407 9.673077 28 C 6.767534 9.480548 9.957897 9.170693 10.148286 29 C 6.299400 8.780011 8.772493 8.418662 9.386727 30 C 4.984027 7.642019 7.563474 7.034991 8.002526 31 C 8.197072 10.737140 11.212415 10.596762 11.574223 32 H 7.352479 6.861406 5.487345 4.584203 3.633337 33 H 7.406506 7.252733 2.737641 4.923445 4.573446 34 H 3.017556 2.587218 4.482429 2.439850 2.839381 35 H 6.319086 2.661159 4.490190 6.026285 6.368509 36 H 3.733880 5.619440 3.028539 3.327187 4.060484 37 H 2.444671 6.689686 8.095799 5.282453 6.154327 38 H 4.431523 8.051989 9.368408 7.234359 8.165420 39 H 6.775458 9.896212 11.081967 9.497835 10.454989 40 H 7.123144 9.273599 8.912822 9.030822 9.980983 41 H 4.918538 7.250915 6.642129 6.581299 7.521448 42 H 5.267550 6.497761 2.223905 3.351856 3.512639 43 H 4.666468 6.966973 3.798556 2.601254 2.690438 6 7 8 9 10 6 N 0.000000 7 N 2.247642 0.000000 8 N 2.184397 1.354971 0.000000 9 N 8.197775 6.630612 6.149531 0.000000 10 N 15.698779 14.237238 13.664936 7.611654 0.000000 11 C 1.353768 1.319042 2.091554 7.830933 15.431802 12 C 1.321310 2.197953 1.339572 7.200797 14.602572 13 C 3.608949 2.433209 1.453655 4.892205 12.323607 14 C 4.483190 2.890334 2.442505 3.774886 11.368291 15 C 4.964493 3.795772 3.314970 3.604378 10.971967 16 C 5.587065 4.289603 4.231684 4.024810 11.128950 17 C 6.167994 5.235706 5.155883 4.839194 11.391777 18 C 6.431753 5.899016 5.522003 5.126985 11.275394 19 C 5.688272 5.399673 4.754650 5.073274 11.463973 20 C 4.802508 4.315938 3.553840 4.522327 11.463194 21 C 5.792961 4.353250 3.768772 2.409280 9.945559 22 C 7.090660 5.402208 5.044662 1.299107 8.870258 23 C 9.187288 7.247449 7.169136 2.303196 7.766196 24 C 9.310069 7.570355 7.251743 1.377649 6.860295 25 C 10.641108 8.983549 8.579132 2.458618 5.385851 26 C 11.817309 10.044949 9.752009 3.743086 4.826382 27 C 13.052222 11.344979 10.983791 4.878466 3.505820 28 C 13.232829 11.694411 11.182768 5.072185 2.591201 29 C 12.202458 10.805733 10.184476 4.219949 3.506284 30 C 10.875350 9.433774 8.845784 2.835794 4.827460 31 C 14.591836 13.098981 12.550674 6.472171 1.157519 32 H 2.150517 2.099989 3.132927 8.589210 16.196277 33 H 2.149192 3.226975 2.128949 7.345627 14.520717 34 H 5.902335 4.280730 4.497585 4.101950 11.203638 35 H 7.463789 6.980507 6.605320 5.586274 11.056251 36 H 6.046454 4.896417 4.044288 2.566695 9.704518 37 H 10.040515 8.017427 8.055504 3.346269 7.734424 38 H 11.857259 9.960727 9.809643 4.102907 5.626895 39 H 13.960143 12.182609 11.890626 5.843227 3.488295 40 H 12.521619 11.278909 10.552359 4.848544 3.489138 41 H 10.100556 8.806533 8.111291 2.457405 5.644122 42 H 3.934464 3.309119 2.068724 4.954216 12.123299 43 H 4.151312 2.778057 2.083239 5.079132 12.380045 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481922 2.538626 0.000000 14 C 4.070876 3.611961 1.516212 0.000000 15 C 4.720326 4.144122 2.695957 1.568018 0.000000 16 C 5.115979 5.057172 3.898139 2.589644 1.478366 17 C 5.833932 5.739201 4.984088 3.819854 2.449488 18 C 6.396659 5.871350 5.300910 4.368266 2.816563 19 C 5.874062 4.961371 4.503004 3.884639 2.437702 20 C 4.942256 3.921676 3.176073 2.672455 1.468741 21 C 5.500237 4.800064 2.594276 1.467355 1.580423 22 C 6.622997 6.176964 3.871097 2.617113 2.687408 23 C 8.502959 8.397731 6.064563 4.789401 4.902362 24 C 8.808768 8.382745 6.024600 4.833281 4.740852 25 C 10.211158 9.655132 7.301346 6.185099 5.972774 26 C 11.292242 10.882364 8.499327 7.339239 7.181514 27 C 12.584893 12.072644 9.697238 8.585132 8.355084 28 C 12.902892 12.175554 9.859236 8.844152 8.507697 29 C 11.977529 11.100163 8.855105 7.920828 7.522685 30 C 10.613605 9.797126 7.528464 6.552848 6.197531 31 C 14.299344 13.510853 11.215684 10.236582 9.863087 32 H 1.080590 3.137195 4.464567 4.892104 5.500195 33 H 3.150964 1.079890 2.879934 4.054607 4.431437 34 H 5.195312 5.483767 4.174822 2.766737 2.218487 35 H 7.452494 6.918417 6.345342 5.378007 3.813715 36 H 5.973159 4.902576 2.750887 2.174909 2.208845 37 H 9.268249 9.315248 7.002000 5.728556 5.882068 38 H 11.217648 11.003639 8.618527 7.404141 7.350213 39 H 13.432609 13.013884 10.621252 9.482120 9.287341 40 H 12.407823 11.373599 9.223764 8.393283 7.924262 41 H 9.942385 8.981279 6.797590 5.919181 5.502499 42 H 4.148713 2.668297 1.085132 2.174781 2.907850 43 H 3.892952 3.180741 1.092711 2.117056 3.558004 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411867 1.446110 0.000000 19 C 2.772674 2.378518 1.349040 0.000000 20 C 2.436817 2.723916 2.345340 1.333475 0.000000 21 C 2.639027 3.743064 4.083668 3.662329 2.647668 22 C 3.118589 4.179580 4.711708 4.634093 3.879950 23 C 4.785154 5.670730 6.420020 6.697593 6.157649 24 C 4.862121 5.630440 6.080864 6.236916 5.774353 25 C 6.107392 6.701971 6.966868 7.141525 6.828202 26 C 7.155183 7.721857 8.096706 8.396064 8.118179 27 C 8.360164 8.825580 9.067917 9.361820 9.174496 28 C 8.658218 9.038723 9.059182 9.245437 9.130418 29 C 7.822586 8.191714 8.070758 8.128205 8.011222 30 C 6.521162 6.991334 6.966880 7.000805 6.782219 31 C 10.017691 10.326509 10.263645 10.451706 10.405982 32 H 5.663381 6.312305 7.000289 6.629482 5.798366 33 H 5.513450 6.102783 5.985894 4.898836 3.914050 34 H 1.081343 2.108007 3.394871 3.853851 3.427207 35 H 3.307630 2.181813 1.088660 2.160202 3.324088 36 H 3.477833 4.397191 4.403750 3.725882 2.718510 37 H 5.620959 6.456366 7.292796 7.671557 7.171084 38 H 7.190338 7.817620 8.373958 8.754300 8.426279 39 H 9.207300 9.664928 9.977976 10.339189 10.161272 40 H 8.326609 8.617633 8.320034 8.282413 8.231858 41 H 5.995523 6.455064 6.287705 6.172090 5.937040 42 H 4.304698 5.236449 5.258305 4.251793 2.951588 43 H 4.680508 5.870285 6.284337 5.535480 4.205993 21 22 23 24 25 21 C 0.000000 22 C 1.477284 0.000000 23 C 3.890033 2.424739 0.000000 24 C 3.615443 2.219635 1.365238 0.000000 25 C 4.864275 3.588324 2.539044 1.474582 0.000000 26 C 6.102812 4.727183 3.023624 2.507568 1.399437 27 C 7.283168 5.975520 4.406000 3.776839 2.419856 28 C 7.447328 6.306969 5.211374 4.269112 2.794651 29 C 6.478520 5.512641 4.953631 3.762261 2.420060 30 C 5.120023 4.128591 3.772886 2.484438 1.398626 31 C 8.822937 7.722901 6.621441 5.702782 4.228332 32 H 6.331457 7.342490 9.050958 9.478847 10.911695 33 H 5.010630 6.458431 8.786969 8.609183 9.785927 34 H 2.952390 3.073196 4.322056 4.697130 6.031875 35 H 4.930408 5.374524 6.848267 6.426168 7.133005 36 H 1.084757 2.125574 4.475312 3.907845 4.939734 37 H 4.931698 3.482984 1.079535 2.208837 2.944562 38 H 6.306990 4.852673 2.724093 2.737092 2.160564 39 H 8.228569 6.869498 5.064278 4.650162 3.401999 40 H 6.932054 6.144221 5.894672 4.629252 3.402384 41 H 4.457884 3.726148 4.039142 2.673907 2.143537 42 H 2.759961 4.148492 6.475207 6.206985 7.351360 43 H 3.058168 4.073818 6.035856 6.087827 7.361642 26 27 28 29 30 26 C 0.000000 27 C 1.383309 0.000000 28 C 2.406284 1.398508 0.000000 29 C 2.783515 2.421102 1.397462 0.000000 30 C 2.409038 2.783319 2.406126 1.384279 0.000000 31 C 3.716909 2.452470 1.433682 2.452535 3.717614 32 H 11.926194 13.247724 13.643711 12.776294 11.401874 33 H 11.074008 12.194340 12.174918 11.023211 9.775483 34 H 6.937314 8.214290 8.682828 7.986878 6.666711 35 H 8.198256 9.056711 8.980847 8.024555 7.046640 36 H 6.270622 7.329675 7.304755 6.205576 4.916427 37 H 2.911677 4.247256 5.289133 5.314849 4.316041 38 H 1.083653 2.128537 3.381991 3.867092 3.397528 39 H 2.144390 1.083716 2.155261 3.402934 3.867031 40 H 3.867359 3.403058 2.154165 1.083850 2.145715 41 H 3.387017 3.865788 3.390330 2.143748 1.082518 42 H 8.631801 9.740145 9.747525 8.640750 7.374740 43 H 8.487662 9.693535 9.917410 8.980623 7.666752 31 32 33 34 35 31 C 0.000000 32 H 15.054376 0.000000 33 H 13.461695 4.166405 0.000000 34 H 10.073121 5.609892 6.085631 0.000000 35 H 10.099664 8.022256 6.978506 4.187789 0.000000 36 H 8.618821 6.900812 4.882154 3.961409 5.185096 37 H 6.628410 9.737114 9.759611 5.032255 7.665879 38 H 4.579111 11.772967 11.295613 6.812854 8.526207 39 H 2.673615 14.052578 13.176601 8.981820 9.941725 40 H 2.673769 13.255118 11.196234 8.610118 8.218343 41 H 4.593540 10.782864 8.885255 6.287692 6.417314 42 H 11.050053 5.198671 2.576491 4.789672 6.249097 43 H 11.272851 4.796761 3.545911 4.768854 7.314011 36 37 38 39 40 36 H 0.000000 37 H 5.545762 0.000000 38 H 6.633982 2.243070 0.000000 39 H 8.333240 4.693608 2.450805 0.000000 40 H 6.514185 6.336657 4.950917 4.297960 0.000000 41 H 4.097742 4.789964 4.289934 4.949504 2.475357 42 H 2.495270 7.476705 8.882129 10.717045 8.887276 43 H 3.194636 6.906466 8.551355 10.578051 9.394876 41 42 43 41 H 0.000000 42 H 6.536311 0.000000 43 H 7.010504 1.774691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202118 0.0637643 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4117447571 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000423 -0.000286 0.000191 Rot= 1.000000 0.000006 -0.000001 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1949 75. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1457. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2835 2049. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 A.U. after 5 cycles NFock= 5 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 0.000001378 0.000001618 -0.000000229 2 9 0.000002449 0.000004010 -0.000000299 3 9 0.000002770 -0.000000838 -0.000000401 4 8 -0.000000524 0.000003129 0.000001725 5 1 0.000000316 -0.000000725 -0.000001754 6 7 -0.000000319 -0.000001997 0.000006540 7 7 -0.000000774 -0.000001356 0.000000333 8 7 0.000001715 -0.000001183 0.000003700 9 7 0.000000946 0.000000507 -0.000001493 10 7 -0.000004163 0.000006365 0.000013805 11 6 0.000001966 0.000002463 -0.000005011 12 6 0.000000384 0.000002783 -0.000005885 13 6 0.000002862 0.000001283 0.000000132 14 6 -0.000002413 -0.000009207 0.000000875 15 6 0.000002772 0.000006542 0.000005404 16 6 -0.000000002 -0.000001772 -0.000000876 17 6 -0.000001405 -0.000001638 0.000000169 18 6 0.000001690 0.000006453 -0.000001001 19 6 0.000000761 -0.000003221 0.000002716 20 6 -0.000000313 -0.000000210 -0.000000631 21 6 0.000000702 0.000003122 -0.000006696 22 6 -0.000002957 0.000000566 0.000000520 23 6 -0.000003449 -0.000002536 0.000000950 24 6 -0.000000828 -0.000001490 -0.000000952 25 6 -0.000001207 -0.000002168 -0.000000566 26 6 -0.000002846 -0.000001385 0.000002215 27 6 -0.000001502 -0.000003444 -0.000002021 28 6 0.000000653 0.000002587 -0.000000562 29 6 0.000000372 -0.000001593 -0.000001924 30 6 0.000000784 0.000004933 0.000002082 31 6 0.000002418 -0.000008948 -0.000014544 32 1 -0.000000229 -0.000000275 0.000001124 33 1 0.000001804 -0.000001489 0.000001293 34 1 0.000000231 0.000001686 0.000000148 35 1 0.000000722 0.000000436 -0.000000476 36 1 0.000001016 -0.000002505 0.000001395 37 1 -0.000001606 0.000001016 -0.000000368 38 1 -0.000001455 0.000000715 -0.000000707 39 1 -0.000001531 -0.000000257 -0.000000797 40 1 0.000000350 -0.000000230 0.000000159 41 1 -0.000000325 -0.000001012 0.000000856 42 1 0.000000804 -0.000000761 0.000000341 43 1 -0.000002015 0.000000022 0.000000709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014544 RMS 0.000003062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015883 RMS 0.000001440 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= -2.39D-09 DEPred=-1.81D-09 R= 1.32D+00 Trust test= 1.32D+00 RLast= 9.73D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00056 0.00186 0.00280 0.00813 0.01050 Eigenvalues --- 0.01326 0.01461 0.01526 0.01636 0.01804 Eigenvalues --- 0.01855 0.01887 0.01962 0.02096 0.02103 Eigenvalues --- 0.02119 0.02170 0.02175 0.02206 0.02209 Eigenvalues --- 0.02229 0.02235 0.02240 0.02282 0.02400 Eigenvalues --- 0.02418 0.02454 0.02527 0.02544 0.02602 Eigenvalues --- 0.02910 0.03586 0.04311 0.04813 0.05374 Eigenvalues --- 0.05588 0.05637 0.05880 0.06518 0.07011 Eigenvalues --- 0.08491 0.08794 0.09407 0.09993 0.12331 Eigenvalues --- 0.13112 0.15582 0.15858 0.15921 0.15991 Eigenvalues --- 0.16000 0.16001 0.16010 0.16109 0.16196 Eigenvalues --- 0.16534 0.17731 0.18433 0.20552 0.21180 Eigenvalues --- 0.22027 0.22633 0.22872 0.22944 0.23699 Eigenvalues --- 0.23957 0.24190 0.24388 0.24577 0.25002 Eigenvalues --- 0.25053 0.25736 0.25995 0.26297 0.28066 Eigenvalues --- 0.29359 0.30285 0.30871 0.31645 0.32580 Eigenvalues --- 0.33311 0.33581 0.34491 0.34998 0.35072 Eigenvalues --- 0.35298 0.35335 0.35374 0.35411 0.35477 Eigenvalues --- 0.35495 0.35625 0.35739 0.35839 0.35960 Eigenvalues --- 0.35974 0.36356 0.36511 0.40447 0.42168 Eigenvalues --- 0.42754 0.43724 0.44887 0.46073 0.46700 Eigenvalues --- 0.46914 0.47742 0.48293 0.49480 0.49945 Eigenvalues --- 0.50114 0.51282 0.52162 0.52358 0.53361 Eigenvalues --- 0.55185 0.56320 0.56893 0.58743 0.60905 Eigenvalues --- 0.64932 0.67132 1.57036 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-8.97468274D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.18942 -0.18942 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 -0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 0.00000 -0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 0.00000 0.00000 0.00001 0.00001 1.85483 R6 2.60610 -0.00000 -0.00000 -0.00000 -0.00000 2.60610 R7 2.55825 -0.00000 -0.00000 -0.00001 -0.00001 2.55824 R8 2.49691 -0.00000 -0.00000 -0.00000 -0.00000 2.49691 R9 2.56052 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53142 0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45496 -0.00000 -0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18739 0.00002 -0.00000 0.00001 0.00000 2.18740 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86523 0.00000 -0.00000 0.00000 0.00000 2.86523 R19 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96312 0.00000 0.00000 0.00002 0.00002 2.96314 R22 2.77290 -0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79371 0.00000 0.00000 0.00001 0.00001 2.79372 R24 2.77552 -0.00000 0.00000 0.00000 0.00001 2.77553 R25 2.98657 -0.00000 -0.00001 -0.00003 -0.00004 2.98653 R26 2.54025 0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73275 0.00000 -0.00000 0.00001 0.00001 2.73276 R29 2.54932 -0.00000 -0.00000 -0.00001 -0.00001 2.54931 R30 2.05727 -0.00000 -0.00000 -0.00000 -0.00000 2.05727 R31 2.51990 -0.00000 -0.00000 -0.00001 -0.00001 2.51990 R32 2.79166 0.00000 0.00000 0.00001 0.00001 2.79167 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57993 -0.00000 -0.00000 -0.00000 -0.00000 2.57993 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00001 0.00001 2.64303 R39 2.61408 -0.00000 -0.00000 -0.00000 -0.00001 2.61407 R40 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 -0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 -0.00000 -0.00000 -0.00000 2.64082 R44 2.70927 -0.00000 0.00000 -0.00000 -0.00000 2.70927 R45 2.61591 -0.00000 -0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86979 0.00000 -0.00001 0.00001 0.00000 1.86979 A3 1.79678 0.00000 0.00000 0.00001 0.00001 1.79679 A4 1.79616 0.00000 -0.00000 0.00000 0.00000 1.79617 A5 1.90787 -0.00000 0.00000 -0.00000 -0.00000 1.90787 A6 2.09492 0.00000 0.00000 0.00000 0.00001 2.09492 A7 2.28027 0.00000 -0.00000 0.00000 -0.00000 2.28027 A8 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99789 -0.00000 0.00000 -0.00001 -0.00001 1.99788 A10 2.15940 0.00000 0.00000 0.00001 0.00001 2.15941 A11 2.12590 -0.00000 -0.00000 -0.00000 -0.00000 2.12590 A12 1.92604 -0.00000 -0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 0.00000 -0.00000 0.00000 -0.00000 2.21200 A14 2.14514 -0.00000 0.00000 0.00000 0.00000 2.14514 A15 1.93103 -0.00000 0.00000 0.00000 0.00000 1.93103 A16 1.88966 -0.00000 -0.00000 -0.00000 -0.00000 1.88966 A17 1.90190 0.00000 0.00000 0.00000 0.00001 1.90191 A18 1.96153 0.00000 -0.00000 0.00000 0.00000 1.96153 A19 1.87389 -0.00000 -0.00000 -0.00001 -0.00001 1.87388 A20 1.90505 0.00000 -0.00000 -0.00000 -0.00000 1.90505 A21 1.97113 0.00000 -0.00000 0.00001 0.00000 1.97114 A22 2.00500 0.00000 -0.00000 0.00001 0.00001 2.00500 A23 2.00654 -0.00000 -0.00000 0.00000 0.00000 2.00654 A24 2.12704 -0.00000 0.00000 -0.00000 0.00000 2.12705 A25 2.10831 -0.00000 -0.00000 -0.00001 -0.00001 2.10830 A26 2.03171 -0.00000 -0.00000 -0.00001 -0.00001 2.03169 A27 2.15130 0.00000 -0.00000 -0.00001 -0.00001 2.15128 A28 1.94696 0.00000 -0.00000 -0.00000 -0.00000 1.94696 A29 2.08079 -0.00000 -0.00000 -0.00001 -0.00001 2.08078 A30 2.10287 0.00000 0.00001 0.00003 0.00003 2.10290 A31 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A32 2.08295 -0.00000 -0.00000 -0.00000 -0.00000 2.08294 A33 2.09989 0.00000 -0.00000 0.00000 0.00000 2.09989 A34 2.10748 0.00000 -0.00000 0.00000 0.00000 2.10748 A35 2.07242 -0.00000 -0.00000 -0.00001 -0.00001 2.07241 A36 2.08697 0.00000 0.00000 0.00000 0.00000 2.08698 A37 2.03482 -0.00000 -0.00000 -0.00001 -0.00002 2.03480 A38 2.06154 -0.00000 0.00000 0.00000 0.00000 2.06154 A39 2.17198 0.00000 0.00000 0.00001 0.00001 2.17199 A40 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-0.00000 -0.00000 2.12018 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08867 A60 2.07433 0.00000 0.00000 0.00000 0.00000 2.07434 A61 2.10874 -0.00000 -0.00000 -0.00000 -0.00000 2.10873 A62 2.10157 0.00000 -0.00000 -0.00000 -0.00000 2.10157 A63 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A64 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09413 0.00000 -0.00000 0.00000 0.00000 2.09413 A67 2.09399 0.00000 -0.00000 0.00000 0.00000 2.09400 A68 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 0.00000 -0.00000 -0.00000 -0.00000 2.09528 A70 2.09017 -0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.09369 0.00000 -0.00000 0.00000 0.00000 2.09369 A72 2.09932 -0.00000 -0.00000 -0.00000 -0.00000 2.09932 A73 2.10884 -0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07646 0.00000 0.00000 0.00000 0.00000 2.07646 A75 2.09789 0.00000 0.00000 0.00000 0.00000 2.09790 A76 3.14154 0.00000 -0.00000 0.00001 0.00000 3.14154 A77 3.14183 0.00000 0.00000 -0.00000 0.00000 3.14183 D1 0.00919 0.00000 -0.00000 0.00001 0.00001 0.00920 D2 3.12519 0.00000 -0.00000 -0.00001 -0.00002 3.12518 D3 -0.00783 -0.00000 0.00000 -0.00000 -0.00000 -0.00783 D4 3.14002 -0.00000 0.00001 -0.00001 -0.00000 3.14002 D5 -0.81330 0.00000 -0.00002 -0.00000 -0.00002 -0.81331 D6 1.73342 0.00000 -0.00001 0.00001 0.00000 1.73343 D7 2.95443 -0.00000 -0.00001 -0.00000 -0.00002 2.95441 D8 -0.00819 -0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D10 0.00768 0.00000 -0.00000 0.00000 0.00000 0.00768 D11 -3.13186 -0.00000 0.00000 -0.00001 -0.00001 -3.13187 D12 -0.00010 0.00000 -0.00000 0.00000 -0.00000 -0.00010 D13 3.12653 -0.00000 0.00000 -0.00002 -0.00002 3.12651 D14 0.00525 -0.00000 0.00000 0.00000 0.00000 0.00525 D15 -3.13693 -0.00000 0.00000 0.00000 0.00000 -3.13692 D16 -0.00505 -0.00000 0.00000 -0.00000 0.00000 -0.00505 D17 3.13459 0.00000 0.00000 0.00001 0.00001 3.13460 D18 -3.12956 0.00000 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0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D92 -3.14130 -0.00000 -0.00001 0.00001 -0.00000 -3.14130 D93 -3.14145 0.00000 0.00000 -0.00000 0.00000 -3.14145 D94 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D95 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D96 -3.14152 0.00000 0.00000 -0.00000 0.00000 -3.14152 D97 -0.00023 0.00000 0.00000 -0.00000 0.00000 -0.00023 D98 3.14149 -0.00000 -0.00000 0.00000 0.00000 3.14149 D99 3.14119 0.00000 0.00001 -0.00001 0.00000 3.14119 D100 -0.00027 0.00000 0.00000 -0.00000 0.00000 -0.00027 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14128 -0.00000 -0.00000 0.00000 0.00000 -3.14128 D103 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D104 0.00018 0.00000 0.00000 -0.00000 0.00000 0.00018 D105 0.00013 0.00000 -0.00000 0.00000 -0.00000 0.00013 D106 3.14158 -0.00000 -0.00000 0.00000 -0.00000 3.14158 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00025 0.00000 -0.00000 0.00000 0.00000 -0.00025 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 0.00000 -0.00000 0.00000 0.00000 3.14149 D112 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000405 0.000006 NO RMS Displacement 0.000102 0.000004 NO Predicted change in Energy=-9.111674D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732988 5.276177 7.319128 2 9 0 -1.124059 7.878374 3.771565 3 9 0 3.834356 9.718507 3.961450 4 8 0 3.139097 5.677373 4.877640 5 1 0 3.376168 5.429699 3.957930 6 7 0 5.318454 7.406728 0.969560 7 7 0 4.494832 6.002114 2.518939 8 7 0 4.996975 7.113106 3.110125 9 7 0 2.017006 7.547504 8.471848 10 7 0 -0.448224 9.374237 15.437693 11 6 0 4.707952 6.228418 1.237048 12 6 0 5.478244 7.936474 2.169431 13 6 0 4.934092 7.259942 4.554978 14 6 0 3.530465 6.987223 5.059321 15 6 0 2.380840 8.044490 4.920546 16 6 0 1.044657 7.520254 4.566461 17 6 0 0.090998 8.347805 4.105284 18 6 0 0.283618 9.778315 4.193493 19 6 0 1.559089 10.217571 4.182464 20 6 0 2.589685 9.395848 4.384426 21 6 0 3.039638 7.615070 6.291405 22 6 0 2.290519 6.927855 7.363290 23 6 0 1.090009 5.482114 8.895607 24 6 0 1.333223 6.743651 9.357390 25 6 0 0.942623 7.293538 10.668668 26 6 0 0.246847 6.522366 11.606547 27 6 0 -0.112995 7.052070 12.832705 28 6 0 0.221073 8.374206 13.142849 29 6 0 0.915876 9.154862 12.215096 30 6 0 1.270589 8.614398 10.991045 31 6 0 -0.149334 8.927579 14.412502 32 1 0 4.412962 5.519394 0.476825 33 1 0 5.925220 8.892277 2.399243 34 1 0 0.837691 6.466694 4.694829 35 1 0 -0.579241 10.398581 4.429974 36 1 0 3.646705 8.420237 6.691245 37 1 0 0.580398 4.667279 9.387273 38 1 0 -0.019870 5.496052 11.383292 39 1 0 -0.651787 6.446563 13.552083 40 1 0 1.174624 10.179492 12.455748 41 1 0 1.808724 9.212726 10.266988 42 1 0 5.278884 8.256489 4.810954 43 1 0 5.595392 6.522345 5.016115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245889 0.000000 3 F 5.951810 5.292261 0.000000 4 O 2.845868 4.923648 4.201612 0.000000 5 H 3.744497 5.126674 4.313214 0.981536 0.000000 6 N 7.596830 7.041282 4.061807 4.797224 4.075717 7 N 5.585390 6.054862 4.040871 2.739881 1.910435 8 N 5.634148 6.204046 2.977339 2.938903 2.485890 9 N 2.562881 5.662899 5.325383 4.204142 5.167967 10 N 9.352159 11.781040 12.254108 11.749485 12.726756 11 C 6.837314 6.569511 4.512898 4.002357 3.132857 12 C 6.900978 6.794160 3.014854 4.231966 3.728454 13 C 4.671500 6.139820 2.757941 2.414672 2.476567 14 C 3.356386 4.910912 2.959321 1.379087 1.913831 15 C 3.719740 3.692163 2.415555 2.485968 2.958790 16 C 3.617576 2.337401 3.602883 2.807084 3.190090 17 C 4.739180 1.344655 3.989015 4.125367 4.396521 18 C 5.669173 2.401948 3.558814 5.043763 5.341331 19 C 5.855449 3.583290 2.339819 4.857272 5.126003 20 C 5.130117 4.058352 1.353596 3.791064 4.065808 21 C 2.869489 4.873941 3.238011 2.400685 3.214686 22 C 1.743798 5.046119 4.663012 2.908994 3.875511 23 C 1.714969 6.074534 7.058638 4.514526 5.441500 24 C 2.543188 6.207034 6.649932 4.946340 5.920664 25 C 3.989215 7.223796 7.696061 6.400975 7.377672 26 C 4.705695 8.068772 9.029564 7.372741 8.335941 27 C 6.079555 9.154741 10.069291 8.703387 9.673054 28 C 6.767525 9.480306 9.957964 9.170684 10.148275 29 C 6.299395 8.779748 8.772564 8.418663 9.386728 30 C 4.984026 7.641791 7.563541 7.034995 8.002530 31 C 8.197063 10.736874 11.212486 10.596754 11.574213 32 H 7.352450 6.861392 5.487253 4.584197 3.633328 33 H 7.406501 7.252834 2.737674 4.923468 4.573469 34 H 3.017588 2.587222 4.482424 2.439860 2.839409 35 H 6.319228 2.661160 4.490195 6.026296 6.368507 36 H 3.733853 5.619461 3.028613 3.327180 4.060483 37 H 2.444677 6.689730 8.095844 5.282426 6.154298 38 H 4.431511 8.051899 9.368453 7.234325 8.165383 39 H 6.775447 9.896042 11.082027 9.497811 10.454961 40 H 7.123141 9.273302 8.912899 9.030833 9.980994 41 H 4.918541 7.250672 6.642199 6.581313 7.521463 42 H 5.267502 6.497768 2.223918 3.351861 3.512652 43 H 4.666365 6.966975 3.798554 2.601256 2.690462 6 7 8 9 10 6 N 0.000000 7 N 2.247636 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197787 6.630609 6.149552 0.000000 10 N 15.698807 14.237248 13.664986 7.611656 0.000000 11 C 1.353763 1.319044 2.091559 7.830933 15.431806 12 C 1.321308 2.197954 1.339574 7.200828 14.602636 13 C 3.608948 2.433215 1.453656 4.892234 12.323678 14 C 4.483194 2.890326 2.442511 3.774893 11.368307 15 C 4.964535 3.795784 3.315006 3.604319 10.971883 16 C 5.587121 4.289615 4.231725 4.024705 11.128775 17 C 6.168038 5.235696 5.155912 4.839098 11.391568 18 C 6.431776 5.898996 5.522025 5.126936 11.275234 19 C 5.688270 5.399628 4.754647 5.073240 11.463887 20 C 4.802509 4.315908 3.553843 4.522317 11.463161 21 C 5.792965 4.353242 3.768777 2.409289 9.945574 22 C 7.090663 5.402197 5.044664 1.299106 8.870258 23 C 9.187280 7.247421 7.169123 2.303201 7.766188 24 C 9.310071 7.570341 7.251751 1.377651 6.860293 25 C 10.641118 8.983543 8.579155 2.458620 5.385849 26 C 11.817309 10.044932 9.752019 3.743088 4.826383 27 C 13.052227 11.344966 10.983810 4.878466 3.505824 28 C 13.232848 11.694413 11.182807 5.072185 2.591202 29 C 12.202489 10.805749 10.184529 4.219951 3.506284 30 C 10.875378 9.433788 8.845831 2.835798 4.827458 31 C 14.591860 13.098987 12.550719 6.472172 1.157521 32 H 2.150519 2.099988 3.132931 8.589193 16.196250 33 H 2.149189 3.226976 2.128953 7.345685 14.520821 34 H 5.902417 4.280772 4.497641 4.101806 11.203416 35 H 7.463810 6.980487 6.605341 5.586222 11.056053 36 H 6.046456 4.896405 4.044285 2.566735 9.704582 37 H 10.040501 8.017394 8.055484 3.346273 7.734410 38 H 11.857243 9.960692 9.809633 4.102905 5.626898 39 H 13.960142 12.182589 11.890638 5.843228 3.488300 40 H 12.521664 11.278938 10.552429 4.848549 3.489136 41 H 10.100595 8.806559 8.111353 2.457412 5.644120 42 H 3.934459 3.309120 2.068723 4.954256 12.123395 43 H 4.151317 2.778086 2.083243 5.079162 12.380140 11 12 13 14 15 11 C 0.000000 12 C 2.092878 0.000000 13 C 3.481930 2.538628 0.000000 14 C 4.070875 3.611978 1.516214 0.000000 15 C 4.720352 4.144178 2.695969 1.568027 0.000000 16 C 5.116010 5.057241 3.898153 2.589647 1.478371 17 C 5.833939 5.739263 4.984098 3.819857 2.449496 18 C 6.396645 5.871401 5.300923 4.368280 2.816576 19 C 5.874023 4.961399 4.502997 3.884630 2.437688 20 C 4.942232 3.921703 3.176071 2.672457 1.468745 21 C 5.500236 4.800080 2.594273 1.467356 1.580402 22 C 6.622993 6.176980 3.871095 2.617110 2.687384 23 C 8.502941 8.397734 6.064545 4.789392 4.902359 24 C 8.808757 8.382767 6.024613 4.833280 4.740808 25 C 10.211152 9.655167 7.301380 6.185105 5.972713 26 C 11.292226 10.882388 8.499347 7.339238 7.181462 27 C 12.584879 12.072677 9.697270 8.585133 8.355020 28 C 12.902890 12.175605 9.859293 8.844163 8.507618 29 C 11.977539 11.100228 8.855178 7.920849 7.522600 30 C 10.613614 9.797184 7.528530 6.552869 6.197452 31 C 14.299345 13.510911 11.215748 10.236596 9.863005 32 H 1.080590 3.137198 4.464573 4.892094 5.500208 33 H 3.150965 1.079889 2.879939 4.054639 4.431517 34 H 5.195376 5.483850 4.174841 2.766737 2.218489 35 H 7.452479 6.918465 6.345355 5.378022 3.813723 36 H 5.973155 4.902588 2.750870 2.174907 2.208841 37 H 9.268227 9.315245 7.001973 5.728543 5.882074 38 H 11.217617 11.003643 8.618522 7.404126 7.350172 39 H 13.432589 13.013911 10.621276 9.482117 9.287283 40 H 12.407845 11.373680 9.223857 8.393313 7.924169 41 H 9.942406 8.981350 6.797673 5.919211 5.502412 42 H 4.148715 2.668295 1.085132 2.174786 2.907854 43 H 3.892979 3.180738 1.092709 2.117050 3.558005 16 17 18 19 20 16 C 0.000000 17 C 1.344244 0.000000 18 C 2.411872 1.446113 0.000000 19 C 2.772654 2.378502 1.349034 0.000000 20 C 2.436822 2.723922 2.345353 1.333471 0.000000 21 C 2.639009 3.743061 4.083689 3.662331 2.647678 22 C 3.118551 4.179564 4.711729 4.634100 3.879964 23 C 4.785141 5.670750 6.420085 6.697635 6.157686 24 C 4.862034 5.630368 6.080846 6.236906 5.774358 25 C 6.107269 6.701847 6.966800 7.141487 6.828193 26 C 7.155074 7.721752 8.096662 8.396042 8.118178 27 C 8.360032 8.825441 9.067839 9.361780 9.174486 28 C 8.658057 9.038539 9.059051 9.245366 9.130391 29 C 7.822412 8.191508 8.070599 8.128115 8.011186 30 C 6.521002 6.991152 6.966745 7.000727 6.782189 31 C 10.017520 10.326308 10.263496 10.451626 10.405951 32 H 5.663395 6.312290 7.000251 6.629421 5.798326 33 H 5.513544 6.102882 5.985989 4.898916 3.914119 34 H 1.081343 2.108007 3.394874 3.853831 3.427211 35 H 3.307634 2.181817 1.088659 2.160204 3.324100 36 H 3.477834 4.397215 4.403805 3.725928 2.718552 37 H 5.620964 6.456408 7.292882 7.671611 7.171128 38 H 7.190257 7.817557 8.373954 8.754301 8.426287 39 H 9.207178 9.664805 9.977914 10.339160 10.161267 40 H 8.326421 8.617399 8.319838 8.282300 8.231812 41 H 5.995354 6.454864 6.287542 6.171991 5.937000 42 H 4.304706 5.236456 5.258317 4.251790 2.951586 43 H 4.680512 5.870287 6.284345 5.535468 4.205987 21 22 23 24 25 21 C 0.000000 22 C 1.477289 0.000000 23 C 3.890041 2.424745 0.000000 24 C 3.615451 2.219635 1.365238 0.000000 25 C 4.864286 3.588324 2.539040 1.474583 0.000000 26 C 6.102820 4.727181 3.023614 2.507566 1.399438 27 C 7.283177 5.975517 4.405987 3.776835 2.419854 28 C 7.447340 6.306967 5.211364 4.269109 2.794647 29 C 6.478537 5.512642 4.953626 3.762260 2.420059 30 C 5.120040 4.128594 3.772887 2.484441 1.398629 31 C 8.822950 7.722899 6.621430 5.702778 4.228328 32 H 6.331447 7.342474 9.050928 9.478820 10.911668 33 H 5.010665 6.458465 8.786992 8.609230 9.785991 34 H 2.952354 3.073120 4.321990 4.696992 6.031702 35 H 4.930430 5.374551 6.848352 6.426154 7.132928 36 H 1.084757 2.125580 4.475318 3.907872 4.939777 37 H 4.931707 3.482991 1.079534 2.208837 2.944556 38 H 6.306991 4.852667 2.724079 2.737087 2.160564 39 H 8.228576 6.869495 5.064265 4.650159 3.401998 40 H 6.932075 6.144224 5.894670 4.629253 3.402384 41 H 4.457905 3.726155 4.039147 2.673912 2.143540 42 H 2.759960 4.148496 6.475201 6.207012 7.351411 43 H 3.058152 4.073801 6.035811 6.087834 7.361681 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783517 2.421105 1.397462 0.000000 30 C 2.409043 2.783323 2.406125 1.384277 0.000000 31 C 3.716906 2.452470 1.433681 2.452534 3.717611 32 H 11.926155 13.247685 13.643681 12.776276 11.401858 33 H 11.074062 12.194406 12.175006 11.023314 9.775575 34 H 6.937150 8.214104 8.682619 7.986663 6.666511 35 H 8.198210 9.056622 8.980689 8.024358 7.046476 36 H 6.270657 7.329717 7.304811 6.205645 4.916493 37 H 2.911662 4.247237 5.289118 5.314840 4.316039 38 H 1.083652 2.128536 3.381991 3.867093 3.397533 39 H 2.144388 1.083716 2.155264 3.402937 3.867034 40 H 3.867362 3.403062 2.154165 1.083851 2.145713 41 H 3.387021 3.865791 3.390328 2.143746 1.082517 42 H 8.631840 9.740199 9.747604 8.640847 7.374826 43 H 8.487681 9.693573 9.917484 8.980721 7.666837 31 32 33 34 35 31 C 0.000000 32 H 15.054347 0.000000 33 H 13.461792 4.166408 0.000000 34 H 10.072902 5.609946 6.085730 0.000000 35 H 10.099482 8.022216 6.978599 4.187789 0.000000 36 H 8.618881 6.900801 4.882186 3.961384 5.185153 37 H 6.628392 9.737081 9.759626 5.032210 7.665990 38 H 4.579111 11.772917 11.295644 6.812716 8.526213 39 H 2.673615 14.052533 13.176660 8.981643 9.941658 40 H 2.673769 13.255110 11.196355 8.609893 8.218095 41 H 4.593537 10.782859 8.885361 6.287493 6.417115 42 H 11.050142 5.198671 2.576495 4.789681 6.249107 43 H 11.272937 4.796791 3.545897 4.768861 7.314018 36 37 38 39 40 36 H 0.000000 37 H 5.545764 0.000000 38 H 6.633998 2.243051 0.000000 39 H 8.333277 4.693588 2.450805 0.000000 40 H 6.514265 6.336650 4.950919 4.297963 0.000000 41 H 4.097823 4.789966 4.289937 4.949507 2.475356 42 H 2.495259 7.476691 8.882142 10.717090 8.887394 43 H 3.194595 6.906407 8.551339 10.578078 9.395001 41 42 43 41 H 0.000000 42 H 6.536415 0.000000 43 H 7.010612 1.774690 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202163 0.0637647 0.0616386 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4133098879 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000090 -0.000039 0.000027 Rot= 1.000000 0.000001 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2670. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1920 37. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 1998 1914. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 A.U. after 5 cycles NFock= 5 Conv=0.56D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000696 -0.000000710 -0.000000181 2 9 0.000001864 0.000003051 -0.000000131 3 9 0.000002758 -0.000000262 -0.000000212 4 8 0.000000320 0.000002070 -0.000001797 5 1 0.000000046 0.000000471 0.000000805 6 7 0.000001433 0.000000749 0.000001924 7 7 -0.000001042 -0.000000821 0.000000665 8 7 0.000001492 -0.000001279 0.000001581 9 7 -0.000000331 0.000000595 -0.000000353 10 7 -0.000002847 0.000004096 0.000009039 11 6 0.000001162 0.000000822 0.000000273 12 6 -0.000000457 0.000000534 -0.000003555 13 6 0.000001108 0.000000664 -0.000000734 14 6 -0.000003218 -0.000006357 0.000001207 15 6 0.000003076 0.000004237 0.000000954 16 6 -0.000000360 0.000000916 -0.000000402 17 6 -0.000000613 -0.000002120 -0.000000360 18 6 0.000002305 0.000004309 0.000000299 19 6 0.000001792 0.000000705 0.000001071 20 6 -0.000001674 -0.000002455 0.000000555 21 6 0.000001752 0.000001791 -0.000002730 22 6 -0.000001563 -0.000000133 0.000000763 23 6 -0.000001416 -0.000000562 -0.000001158 24 6 -0.000000615 -0.000000610 0.000000085 25 6 -0.000000760 -0.000000681 -0.000000444 26 6 -0.000001514 -0.000000781 -0.000000346 27 6 -0.000001824 -0.000001266 0.000000226 28 6 0.000000048 0.000000902 -0.000000355 29 6 0.000000222 0.000000034 -0.000000376 30 6 -0.000000071 0.000000744 0.000000539 31 6 0.000001079 -0.000006324 -0.000009542 32 1 0.000000058 0.000000078 0.000000675 33 1 0.000001527 -0.000001076 0.000001625 34 1 0.000000204 0.000001114 -0.000000388 35 1 0.000000968 0.000000779 -0.000000265 36 1 0.000000478 -0.000001432 0.000001384 37 1 -0.000001520 0.000000757 -0.000000735 38 1 -0.000001519 0.000000591 -0.000000587 39 1 -0.000001435 -0.000000013 -0.000000859 40 1 0.000000179 -0.000000801 0.000000276 41 1 0.000000002 -0.000000764 0.000000411 42 1 0.000000499 -0.000000814 0.000000613 43 1 -0.000000898 -0.000000749 0.000000537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009542 RMS 0.000001942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010446 RMS 0.000000870 Search for a local minimum. Step number 25 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -1.19D-09 DEPred=-9.11D-10 R= 1.30D+00 Trust test= 1.30D+00 RLast= 3.84D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00052 0.00186 0.00297 0.00696 0.01048 Eigenvalues --- 0.01314 0.01462 0.01531 0.01653 0.01804 Eigenvalues --- 0.01855 0.01889 0.01951 0.02095 0.02109 Eigenvalues --- 0.02119 0.02169 0.02175 0.02206 0.02209 Eigenvalues --- 0.02228 0.02235 0.02240 0.02254 0.02380 Eigenvalues --- 0.02412 0.02457 0.02526 0.02548 0.02604 Eigenvalues --- 0.02855 0.03581 0.04354 0.04626 0.05414 Eigenvalues --- 0.05622 0.05637 0.05876 0.06498 0.07079 Eigenvalues --- 0.08556 0.08743 0.09262 0.10138 0.12407 Eigenvalues --- 0.13040 0.15284 0.15858 0.15960 0.15999 Eigenvalues --- 0.16001 0.16006 0.16010 0.16051 0.16169 Eigenvalues --- 0.16728 0.17770 0.18570 0.20532 0.21138 Eigenvalues --- 0.22034 0.22750 0.22860 0.22989 0.23739 Eigenvalues --- 0.23972 0.24170 0.24384 0.24453 0.24998 Eigenvalues --- 0.25061 0.25722 0.25970 0.26214 0.28366 Eigenvalues --- 0.29240 0.30165 0.30729 0.31729 0.32494 Eigenvalues --- 0.33278 0.33841 0.34417 0.35000 0.35073 Eigenvalues --- 0.35279 0.35325 0.35353 0.35408 0.35476 Eigenvalues --- 0.35490 0.35607 0.35736 0.35823 0.35973 Eigenvalues --- 0.36024 0.36460 0.36750 0.40414 0.42190 Eigenvalues --- 0.42754 0.43954 0.44456 0.46068 0.46457 Eigenvalues --- 0.46920 0.47924 0.48411 0.49096 0.49912 Eigenvalues --- 0.50207 0.51142 0.51740 0.52539 0.53690 Eigenvalues --- 0.55467 0.56357 0.58131 0.59253 0.60957 Eigenvalues --- 0.64951 0.68642 1.41629 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-3.25555292D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.17643025D-04 Quartic linear search produced a step of 0.27982. Iteration 1 RMS(Cart)= 0.00017458 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 3.29530 0.00000 -0.00000 0.00000 -0.00000 3.29530 R2 3.24082 -0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 -0.00000 -0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 0.00000 -0.00000 0.00000 0.00000 2.55793 R5 1.85483 -0.00000 0.00000 -0.00000 0.00000 1.85484 R6 2.60610 -0.00000 -0.00000 -0.00001 -0.00001 2.60609 R7 2.55824 0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 -0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 -0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 -0.00000 0.00000 -0.00000 0.00000 2.74701 R13 2.45495 0.00000 -0.00000 0.00000 -0.00000 2.45495 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18740 0.00001 0.00000 0.00000 0.00001 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86523 R19 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96314 -0.00000 0.00000 0.00000 0.00001 2.96315 R22 2.77290 -0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79372 0.00000 0.00000 0.00000 0.00001 2.79372 R24 2.77553 -0.00000 0.00000 -0.00000 -0.00000 2.77552 R25 2.98653 -0.00000 -0.00001 -0.00001 -0.00002 2.98651 R26 2.54025 -0.00000 0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73276 0.00000 0.00000 0.00000 0.00001 2.73276 R29 2.54931 -0.00000 -0.00000 -0.00000 -0.00001 2.54930 R30 2.05727 -0.00000 -0.00000 -0.00000 -0.00000 2.05727 R31 2.51990 -0.00000 -0.00000 -0.00000 -0.00000 2.51989 R32 2.79167 0.00000 0.00000 0.00000 0.00001 2.79168 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57993 0.00000 -0.00000 0.00000 0.00000 2.57993 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 -0.00000 0.00000 -0.00000 0.00000 2.04793 R43 2.64082 0.00000 -0.00000 0.00000 0.00000 2.64082 R44 2.70927 -0.00000 -0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 -0.00000 -0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 -0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86979 -0.00000 0.00000 -0.00001 -0.00001 1.86979 A3 1.79679 -0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79617 -0.00000 0.00000 -0.00000 -0.00000 1.79617 A5 1.90787 0.00000 -0.00000 0.00000 -0.00000 1.90787 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28027 0.00000 -0.00000 0.00000 0.00000 2.28027 A8 1.95486 -0.00000 -0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 0.00000 -0.00000 0.00000 0.00000 1.99788 A10 2.15941 0.00000 0.00000 0.00000 0.00001 2.15941 A11 2.12590 -0.00000 -0.00000 -0.00001 -0.00001 2.12589 A12 1.92604 0.00000 -0.00000 -0.00000 -0.00000 1.92604 A13 2.21200 0.00000 -0.00000 0.00000 0.00000 2.21201 A14 2.14514 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A15 1.93103 -0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88966 0.00000 -0.00000 0.00000 -0.00000 1.88966 A17 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A18 1.96153 0.00000 0.00000 -0.00000 0.00000 1.96153 A19 1.87388 -0.00000 -0.00000 -0.00000 -0.00001 1.87387 A20 1.90505 0.00000 -0.00000 0.00000 -0.00000 1.90505 A21 1.97114 0.00000 0.00000 0.00000 0.00000 1.97114 A22 2.00500 0.00000 0.00000 0.00000 0.00000 2.00501 A23 2.00654 0.00000 0.00000 0.00001 0.00001 2.00655 A24 2.12705 -0.00000 0.00000 -0.00000 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2.10873 0.00000 -0.00001 -0.00000 -0.00001 2.10873 A44 2.18930 -0.00000 -0.00000 -0.00000 -0.00000 2.18930 A45 2.02628 0.00000 -0.00000 0.00000 -0.00000 2.02628 A46 2.14646 0.00000 -0.00000 -0.00000 -0.00000 2.14645 A47 1.92979 0.00000 0.00001 0.00001 0.00002 1.92981 A48 1.94081 -0.00000 0.00000 -0.00001 -0.00001 1.94080 A49 1.98896 0.00000 -0.00000 0.00000 0.00000 1.98896 A50 2.19489 -0.00000 -0.00000 -0.00000 -0.00000 2.19489 A51 2.09905 0.00000 0.00000 0.00000 0.00000 2.09906 A52 1.93382 0.00000 -0.00000 -0.00000 -0.00000 1.93381 A53 2.10019 0.00000 0.00000 0.00000 0.00000 2.10020 A54 2.24915 -0.00000 0.00000 -0.00000 -0.00000 2.24915 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99345 A56 2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 A57 2.21202 -0.00000 -0.00000 -0.00000 -0.00000 2.21202 A58 2.12018 -0.00000 -0.00000 -0.00000 -0.00000 2.12018 A59 2.08867 -0.00000 0.00000 -0.00000 -0.00000 2.08867 A60 2.07434 0.00000 0.00000 0.00000 0.00000 2.07434 A61 2.10873 -0.00000 -0.00000 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-0.00002 -0.00000 -3.02766 D22 1.18543 -0.00000 0.00001 -0.00002 -0.00001 1.18543 D23 2.25199 -0.00000 0.00001 -0.00004 -0.00003 2.25196 D24 0.09530 -0.00000 0.00001 -0.00004 -0.00003 0.09527 D25 -1.97479 -0.00000 0.00001 -0.00004 -0.00003 -1.97483 D26 -0.00785 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D27 -3.12539 -0.00000 0.00000 -0.00001 -0.00000 -3.12539 D28 0.00161 -0.00000 0.00000 -0.00000 0.00000 0.00161 D29 -3.14059 -0.00000 0.00000 -0.00001 -0.00001 -3.14060 D30 1.15007 -0.00000 -0.00000 -0.00002 -0.00002 1.15005 D31 -1.34973 -0.00000 -0.00001 -0.00002 -0.00003 -1.34976 D32 -2.65831 0.00000 -0.00000 -0.00001 -0.00001 -2.65833 D33 -3.01845 -0.00000 -0.00000 -0.00002 -0.00002 -3.01847 D34 0.76494 -0.00000 -0.00001 -0.00002 -0.00003 0.76491 D35 -0.54365 0.00000 -0.00000 -0.00001 -0.00001 -0.54366 D36 -0.92340 -0.00000 -0.00000 -0.00002 -0.00002 -0.92342 D37 2.85999 -0.00000 -0.00001 -0.00002 -0.00003 2.85995 D38 1.55140 0.00000 -0.00000 -0.00001 -0.00002 1.55138 D39 -0.03818 0.00000 -0.00000 0.00001 0.00001 -0.03817 D40 -2.56373 0.00000 0.00001 0.00002 0.00003 -2.56370 D41 2.45027 0.00000 0.00001 0.00001 0.00002 2.45029 D42 -0.07529 0.00000 0.00002 0.00002 0.00004 -0.07525 D43 0.10055 -0.00000 -0.00000 0.00000 0.00000 0.10055 D44 2.67387 -0.00000 -0.00001 -0.00001 -0.00002 2.67385 D45 -2.36171 -0.00000 -0.00000 -0.00000 -0.00000 -2.36171 D46 0.21161 -0.00000 -0.00001 -0.00002 -0.00003 0.21159 D47 -2.85261 0.00000 0.00001 -0.00001 0.00001 -2.85260 D48 0.30343 0.00000 0.00002 -0.00000 0.00001 0.30344 D49 -0.25725 -0.00000 -0.00000 -0.00001 -0.00001 -0.25727 D50 2.89878 -0.00000 0.00000 -0.00001 -0.00001 2.89877 D51 2.32187 0.00000 0.00001 -0.00000 0.00001 2.32188 D52 -0.80528 0.00000 0.00002 -0.00000 0.00001 -0.80527 D53 0.03041 0.00000 -0.00000 0.00001 0.00001 0.03042 D54 3.04213 0.00000 -0.00001 0.00001 -0.00000 3.04213 D55 -2.52112 0.00000 0.00001 0.00002 0.00004 -2.52108 D56 0.49061 0.00000 0.00000 0.00002 0.00002 0.49063 D57 1.19102 0.00000 0.00000 0.00002 0.00002 1.19104 D58 -2.08044 0.00000 -0.00001 0.00002 0.00001 -2.08043 D59 -0.21496 -0.00000 -0.00000 0.00000 -0.00000 -0.21496 D60 -2.56676 0.00000 -0.00001 -0.00000 -0.00001 -2.56677 D61 2.31333 0.00000 0.00001 0.00000 0.00001 2.31335 D62 -0.03847 0.00000 0.00001 -0.00000 0.00000 -0.03846 D63 3.13311 0.00000 -0.00000 0.00000 -0.00000 3.13311 D64 -0.20403 0.00000 0.00000 0.00000 0.00000 -0.20403 D65 -0.02306 0.00000 -0.00000 -0.00000 -0.00001 -0.02307 D66 2.92298 0.00000 -0.00000 0.00000 -0.00000 2.92298 D67 -2.84909 0.00000 -0.00000 0.00000 0.00000 -2.84909 D68 0.46851 -0.00000 0.00000 -0.00001 -0.00000 0.46851 D69 0.48412 -0.00000 -0.00000 0.00000 -0.00000 0.48412 D70 -2.48146 -0.00000 0.00000 -0.00001 -0.00000 -2.48146 D71 -0.25696 0.00000 0.00000 0.00001 0.00001 -0.25695 D72 2.69624 0.00000 -0.00000 0.00001 0.00001 2.69625 D73 2.76722 -0.00000 -0.00001 -0.00002 -0.00003 2.76719 D74 -0.24001 -0.00000 -0.00000 -0.00002 -0.00002 -0.24003 D75 -0.09113 0.00000 0.00003 -0.00003 0.00001 -0.09112 D76 3.02337 0.00000 0.00003 -0.00002 0.00001 3.02337 D77 1.24789 0.00000 0.00004 -0.00002 0.00001 1.24790 D78 -1.92080 0.00000 0.00003 -0.00002 0.00001 -1.92079 D79 -2.68776 0.00000 0.00004 -0.00001 0.00003 -2.68773 D80 0.42674 0.00000 0.00004 -0.00001 0.00003 0.42677 D81 0.00534 0.00000 -0.00000 0.00000 0.00000 0.00534 D82 -3.13559 0.00000 0.00000 0.00002 0.00002 -3.13557 D83 3.13999 0.00000 -0.00000 -0.00003 -0.00003 3.13996 D84 -0.00093 -0.00000 0.00000 -0.00002 -0.00002 -0.00095 D85 3.14142 -0.00000 0.00000 -0.00029 -0.00029 3.14113 D86 -0.00018 -0.00000 -0.00000 -0.00030 -0.00030 -0.00048 D87 -0.00087 -0.00000 -0.00000 -0.00031 -0.00031 -0.00118 D88 3.14071 -0.00000 -0.00000 -0.00031 -0.00031 3.14041 D89 -3.14149 -0.00000 -0.00000 -0.00002 -0.00002 -3.14151 D90 0.00028 -0.00000 -0.00000 -0.00004 -0.00004 0.00024 D91 0.00011 0.00000 -0.00000 -0.00002 -0.00002 0.00010 D92 -3.14130 -0.00000 -0.00000 -0.00004 -0.00004 -3.14134 D93 -3.14145 0.00000 0.00000 0.00002 0.00002 -3.14143 D94 0.00008 -0.00000 0.00000 0.00001 0.00001 0.00009 D95 0.00013 0.00000 0.00000 0.00001 0.00001 0.00015 D96 -3.14152 -0.00000 0.00000 0.00001 0.00001 -3.14151 D97 -0.00023 -0.00000 0.00000 0.00001 0.00001 -0.00023 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14119 0.00000 0.00000 0.00003 0.00003 3.14121 D100 -0.00027 0.00000 0.00000 0.00002 0.00002 -0.00026 D101 0.00011 0.00000 -0.00000 0.00000 0.00000 0.00011 D102 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D104 0.00018 0.00000 0.00000 0.00001 0.00001 0.00020 D105 0.00013 0.00000 -0.00000 -0.00001 -0.00001 0.00013 D106 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 -0.00000 0.00000 -0.00000 -0.00022 D109 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14149 -0.00000 0.00000 -0.00001 -0.00001 3.14148 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000977 0.000006 NO RMS Displacement 0.000175 0.000004 NO Predicted change in Energy=-4.058181D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733071 5.276181 7.319154 2 9 0 -1.124095 7.878227 3.771591 3 9 0 3.834251 9.718513 3.961340 4 8 0 3.139153 5.677393 4.877656 5 1 0 3.376256 5.429715 3.957953 6 7 0 5.318443 7.406736 0.969553 7 7 0 4.494909 6.002113 2.518969 8 7 0 4.996994 7.113147 3.110126 9 7 0 2.016994 7.547537 8.471841 10 7 0 -0.448172 9.374217 15.437722 11 6 0 4.708011 6.228400 1.237072 12 6 0 5.478208 7.936522 2.169407 13 6 0 4.934092 7.260022 4.554975 14 6 0 3.530473 6.987255 5.059319 15 6 0 2.380811 8.044486 4.920542 16 6 0 1.044641 7.520195 4.566479 17 6 0 0.090949 8.347703 4.105292 18 6 0 0.283519 9.778225 4.193467 19 6 0 1.558976 10.217512 4.182415 20 6 0 2.589604 9.395833 4.384374 21 6 0 3.039629 7.615109 6.291394 22 6 0 2.290534 6.927882 7.363293 23 6 0 1.090073 5.482115 8.895627 24 6 0 1.333238 6.743669 9.357391 25 6 0 0.942625 7.293553 10.668667 26 6 0 0.246573 6.522473 11.606417 27 6 0 -0.113258 7.052165 12.832582 28 6 0 0.221094 8.374198 13.142860 29 6 0 0.916163 9.154767 12.215232 30 6 0 1.270864 8.614316 10.991173 31 6 0 -0.149300 8.927557 14.412523 32 1 0 4.413058 5.519336 0.476871 33 1 0 5.925139 8.892351 2.399196 34 1 0 0.837714 6.466632 4.694875 35 1 0 -0.579362 10.398464 4.429939 36 1 0 3.646683 8.420287 6.691229 37 1 0 0.580514 4.667262 9.387316 38 1 0 -0.020387 5.496247 11.383046 39 1 0 -0.652268 6.446732 13.551859 40 1 0 1.175127 10.179319 12.455988 41 1 0 1.809205 9.212573 10.267212 42 1 0 5.278839 8.256592 4.810924 43 1 0 5.595418 6.522468 5.016141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245879 0.000000 3 F 5.951823 5.292244 0.000000 4 O 2.845866 4.923650 4.201600 0.000000 5 H 3.744503 5.126705 4.313184 0.981537 0.000000 6 N 7.596815 7.041308 4.061764 4.797208 4.075689 7 N 5.585383 6.054921 4.040858 2.739876 1.910419 8 N 5.634142 6.204080 2.977325 2.938898 2.485869 9 N 2.562881 5.662874 5.325427 4.204146 5.167973 10 N 9.352158 11.781064 12.254184 11.749485 12.726760 11 C 6.837304 6.569564 4.512869 4.002346 3.132837 12 C 6.900968 6.794174 3.014815 4.231956 3.728429 13 C 4.671494 6.139829 2.757940 2.414673 2.476553 14 C 3.356380 4.910915 2.959326 1.379083 1.913823 15 C 3.719734 3.692167 2.415558 2.485971 2.958803 16 C 3.617562 2.337402 3.602876 2.807086 3.190116 17 C 4.739169 1.344654 3.989004 4.125366 4.396545 18 C 5.669173 2.401946 3.558813 5.043767 5.341351 19 C 5.855442 3.583280 2.339819 4.857262 5.126001 20 C 5.130119 4.058349 1.353597 3.791059 4.065802 21 C 2.869489 4.873934 3.238038 2.400688 3.214686 22 C 1.743798 5.046104 4.663043 2.908998 3.875517 23 C 1.714970 6.074507 7.058667 4.514527 5.441507 24 C 2.543186 6.207002 6.649972 4.946342 5.920669 25 C 3.989214 7.223768 7.696114 6.400978 7.377677 26 C 4.705692 8.068537 9.029580 7.372748 8.335948 27 C 6.079550 9.154546 10.069318 8.703392 9.673060 28 C 6.767521 9.480306 9.958032 9.170683 10.148278 29 C 6.299392 8.779936 8.772672 8.418660 9.386731 30 C 4.984025 7.641991 7.563647 7.034992 8.002533 31 C 8.197057 10.736887 11.212561 10.596754 11.574216 32 H 7.352435 6.861458 5.487224 4.584181 3.633308 33 H 7.406492 7.252836 2.737636 4.923458 4.573443 34 H 3.017562 2.587228 4.482414 2.439862 2.839444 35 H 6.319232 2.661155 4.490200 6.026302 6.368528 36 H 3.733846 5.619470 3.028675 3.327177 4.060474 37 H 2.444680 6.689720 8.095873 5.282427 6.154306 38 H 4.431507 8.051474 9.368430 7.234335 8.165391 39 H 6.775444 9.895728 11.082033 9.497819 10.454968 40 H 7.123140 9.273629 8.913043 9.030828 9.980997 41 H 4.918539 7.251056 6.642350 6.581305 7.521463 42 H 5.267499 6.497764 2.223925 3.351862 3.512636 43 H 4.666351 6.966982 3.798555 2.601263 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247636 0.000000 8 N 2.184394 1.354974 0.000000 9 N 8.197787 6.630617 6.149559 0.000000 10 N 15.698814 14.237251 13.664988 7.611656 0.000000 11 C 1.353762 1.319045 2.091560 7.830937 15.431813 12 C 1.321305 2.197956 1.339577 7.200832 14.602641 13 C 3.608948 2.433216 1.453657 4.892235 12.323667 14 C 4.483190 2.890332 2.442516 3.774896 11.368309 15 C 4.964547 3.795820 3.315028 3.604309 10.971891 16 C 5.587140 4.289664 4.231754 4.024682 11.128783 17 C 6.168061 5.235750 5.155944 4.839076 11.391591 18 C 6.431800 5.899048 5.522057 5.126928 11.275277 19 C 5.688281 5.399662 4.754666 5.073235 11.463931 20 C 4.802506 4.315930 3.553855 4.522330 11.463204 21 C 5.792962 4.353250 3.768781 2.409293 9.945578 22 C 7.090659 5.402202 5.044668 1.299105 8.870258 23 C 9.187270 7.247418 7.169123 2.303204 7.766187 24 C 9.310067 7.570342 7.251754 1.377652 6.860294 25 C 10.641118 8.983546 8.579160 2.458622 5.385849 26 C 11.817304 10.044941 9.752044 3.743089 4.826387 27 C 13.052224 11.344973 10.983831 4.878466 3.505831 28 C 13.232852 11.694415 11.182809 5.072184 2.591205 29 C 12.202499 10.805747 10.184515 4.219952 3.506282 30 C 10.875386 9.433786 8.845816 2.835800 4.827456 31 C 14.591866 13.098990 12.550721 6.472171 1.157524 32 H 2.150520 2.099985 3.132929 8.589194 16.196256 33 H 2.149188 3.226978 2.128954 7.345689 14.520828 34 H 5.902436 4.280820 4.497668 4.101771 11.203406 35 H 7.463834 6.980539 6.605373 5.586217 11.056110 36 H 6.046458 4.896408 4.044287 2.566740 9.704584 37 H 10.040490 8.017388 8.055480 3.346275 7.734406 38 H 11.857230 9.960705 9.809673 4.102905 5.626904 39 H 13.960137 12.182602 11.890671 5.843228 3.488309 40 H 12.521680 11.278934 10.552403 4.848551 3.489129 41 H 10.100607 8.806550 8.111317 2.457413 5.644117 42 H 3.934457 3.309121 2.068723 4.954261 12.123390 43 H 4.151327 2.778085 2.083244 5.079148 12.380097 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481931 2.538631 0.000000 14 C 4.070876 3.611976 1.516216 0.000000 15 C 4.720380 4.144185 2.695973 1.568031 0.000000 16 C 5.116050 5.057252 3.898160 2.589649 1.478374 17 C 5.833986 5.739276 4.984105 3.819859 2.449498 18 C 6.396691 5.871412 5.300931 4.368287 2.816580 19 C 5.874052 4.961401 4.502995 3.884627 2.437680 20 C 4.942245 3.921695 3.176069 2.672459 1.468744 21 C 5.500239 4.800078 2.594269 1.467357 1.580393 22 C 6.622994 6.176979 3.871094 2.617111 2.687375 23 C 8.502934 8.397731 6.064544 4.789390 4.902352 24 C 8.808756 8.382767 6.024614 4.833280 4.740798 25 C 10.211154 9.655171 7.301381 6.185107 5.972706 26 C 11.292220 10.882403 8.499391 7.339245 7.181394 27 C 12.584875 12.072691 9.697305 8.585138 8.354966 28 C 12.902894 12.175610 9.859286 8.844164 8.507620 29 C 11.977551 11.100224 8.855131 7.920847 7.522660 30 C 10.613627 9.797178 7.528479 6.552866 6.197520 31 C 14.299351 13.510917 11.215739 10.236597 9.863010 32 H 1.080589 3.137198 4.464571 4.892093 5.500238 33 H 3.150964 1.079889 2.879941 4.054637 4.431515 34 H 5.195417 5.483863 4.174848 2.766735 2.218490 35 H 7.452526 6.918476 6.345363 5.378031 3.813729 36 H 5.973159 4.902590 2.750858 2.174906 2.208844 37 H 9.268218 9.315239 7.001969 5.728541 5.882073 38 H 11.217601 11.003664 8.618603 7.404136 7.350049 39 H 13.432582 13.013932 10.621336 9.482126 9.287196 40 H 12.407865 11.373671 9.223780 8.393309 7.924275 41 H 9.942424 8.981332 6.797575 5.919202 5.502548 42 H 4.148714 2.668296 1.085132 2.174788 2.907847 43 H 3.892985 3.180751 1.092708 2.117047 3.558002 16 17 18 19 20 16 C 0.000000 17 C 1.344244 0.000000 18 C 2.411876 1.446116 0.000000 19 C 2.772646 2.378495 1.349032 0.000000 20 C 2.436820 2.723921 2.345357 1.333469 0.000000 21 C 2.638999 3.743054 4.083689 3.662326 2.647683 22 C 3.118533 4.179549 4.711726 4.634094 3.879972 23 C 4.785118 5.670727 6.420078 6.697628 6.157694 24 C 4.862008 5.630342 6.080836 6.236900 5.774369 25 C 6.107247 6.701826 6.966795 7.141490 6.828211 26 C 7.154935 7.721564 8.096488 8.395923 8.118122 27 C 8.359919 8.825287 9.067698 9.361686 9.174446 28 C 8.658052 9.038544 9.059074 9.245394 9.130425 29 C 7.822516 8.191669 8.070790 8.128270 8.011296 30 C 6.521118 6.991326 6.966947 7.000888 6.782304 31 C 10.017522 10.326323 10.263531 10.451665 10.405992 32 H 5.663440 6.312347 7.000308 6.629457 5.798343 33 H 5.513546 6.102884 5.985989 4.898909 3.914105 34 H 1.081342 2.108007 3.394877 3.853821 3.427208 35 H 3.307637 2.181819 1.088659 2.160208 3.324108 36 H 3.477837 4.397225 4.403827 3.725948 2.718582 37 H 5.620953 6.456399 7.292888 7.671613 7.171141 38 H 7.190009 7.817217 8.373633 8.754074 8.426163 39 H 9.207002 9.664558 9.977677 10.338997 10.161187 40 H 8.326603 8.617679 8.320163 8.282561 8.231984 41 H 5.995587 6.455204 6.287930 6.172299 5.937204 42 H 4.304703 5.236452 5.258313 4.251778 2.951576 43 H 4.680515 5.870290 6.284347 5.535460 4.205980 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890046 2.424747 0.000000 24 C 3.615455 2.219635 1.365238 0.000000 25 C 4.864292 3.588324 2.539039 1.474583 0.000000 26 C 6.102826 4.727180 3.023610 2.507566 1.399439 27 C 7.283182 5.975515 4.405982 3.776834 2.419853 28 C 7.447345 6.306965 5.211359 4.269106 2.794644 29 C 6.478542 5.512642 4.953624 3.762260 2.420058 30 C 5.120046 4.128596 3.772888 2.484443 1.398631 31 C 8.822954 7.722897 6.621424 5.702775 4.228325 32 H 6.331449 7.342473 9.050915 9.478814 10.911665 33 H 5.010662 6.458464 8.786991 8.609232 9.785998 34 H 2.952338 3.073091 4.321953 4.696951 6.031666 35 H 4.930434 5.374552 6.848348 6.426146 7.132927 36 H 1.084756 2.125579 4.475319 3.907876 4.939784 37 H 4.931711 3.482993 1.079534 2.208835 2.944552 38 H 6.306995 4.852664 2.724073 2.737086 2.160564 39 H 8.228582 6.869493 5.064261 4.650158 3.401998 40 H 6.932082 6.144227 5.894670 4.629254 3.402385 41 H 4.457910 3.726156 4.039148 2.673912 2.143540 42 H 2.759956 4.148497 6.475206 6.207018 7.351418 43 H 3.058135 4.073787 6.035800 6.087821 7.361664 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406282 1.398512 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409047 2.783325 2.406124 1.384276 0.000000 31 C 3.716904 2.452470 1.433681 2.452534 3.717610 32 H 11.926134 13.247667 13.643683 12.776296 11.401878 33 H 11.074085 12.194428 12.175013 11.023306 9.775564 34 H 6.937001 8.213980 8.682597 7.986738 6.666599 35 H 8.198006 9.056455 8.980722 8.024597 7.046724 36 H 6.270687 7.329743 7.304815 6.205627 4.916470 37 H 2.911654 4.247227 5.289108 5.314834 4.316037 38 H 1.083652 2.128535 3.381991 3.867095 3.397535 39 H 2.144387 1.083716 2.155265 3.402940 3.867036 40 H 3.867364 3.403065 2.154166 1.083851 2.145712 41 H 3.387023 3.865792 3.390327 2.143746 1.082516 42 H 8.631894 9.740244 9.747604 8.640801 7.374775 43 H 8.487749 9.693622 9.917451 8.980609 7.666721 31 32 33 34 35 31 C 0.000000 32 H 15.054351 0.000000 33 H 13.461801 4.166408 0.000000 34 H 10.072886 5.609992 6.085734 0.000000 35 H 10.099530 8.022274 6.978598 4.187792 0.000000 36 H 8.618885 6.900804 4.882188 3.961377 5.185179 37 H 6.628382 9.737066 9.759622 5.032185 7.666001 38 H 4.579109 11.772876 11.295679 6.812460 8.525836 39 H 2.673614 14.052505 13.176693 8.981459 9.941375 40 H 2.673770 13.255145 11.196338 8.610039 8.218499 41 H 4.593537 10.782895 8.885333 6.287681 6.417581 42 H 11.050140 5.198669 2.576495 4.789679 6.249103 43 H 11.272898 4.796792 3.545908 4.768865 7.314020 36 37 38 39 40 36 H 0.000000 37 H 5.545762 0.000000 38 H 6.634045 2.243041 0.000000 39 H 8.333315 4.693579 2.450805 0.000000 40 H 6.514232 6.336646 4.950921 4.297966 0.000000 41 H 4.097767 4.789963 4.289938 4.949508 2.475357 42 H 2.495251 7.476691 8.882234 10.717163 8.887313 43 H 3.194559 6.906390 8.551484 10.578176 9.394831 41 42 43 41 H 0.000000 42 H 6.536310 0.000000 43 H 7.010408 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202159 0.0637645 0.0616387 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4127088793 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000197 -0.000157 0.000104 Rot= 1.000000 0.000003 -0.000002 -0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2449. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1031 316. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2449. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2416 2250. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 A.U. after 5 cycles NFock= 5 Conv=0.43D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001425 -0.000001222 -0.000000139 2 9 0.000000960 0.000002034 -0.000000254 3 9 0.000002132 -0.000000164 0.000000163 4 8 0.000000641 0.000000414 -0.000002867 5 1 -0.000000620 -0.000000723 0.000000863 6 7 0.000001677 0.000001180 -0.000000658 7 7 -0.000000146 0.000000629 0.000000380 8 7 0.000000907 -0.000000349 0.000000828 9 7 -0.000000227 -0.000000073 0.000000188 10 7 -0.000001140 0.000000642 0.000002289 11 6 0.000000093 -0.000001106 0.000001685 12 6 0.000000161 -0.000001053 -0.000000006 13 6 -0.000000065 0.000000313 -0.000000579 14 6 -0.000002884 -0.000002350 0.000001473 15 6 0.000002939 0.000002385 -0.000000927 16 6 -0.000000471 0.000001915 -0.000000121 17 6 0.000000288 -0.000000681 -0.000000221 18 6 0.000002058 0.000002358 -0.000000064 19 6 0.000001683 0.000002277 0.000000181 20 6 -0.000000815 -0.000001891 0.000001475 21 6 0.000001850 0.000000414 -0.000000034 22 6 -0.000000828 0.000000092 0.000000177 23 6 -0.000000194 0.000000481 -0.000001561 24 6 -0.000001333 0.000000055 0.000000062 25 6 -0.000000534 0.000000132 -0.000000295 26 6 -0.000000829 -0.000000143 -0.000001625 27 6 -0.000001550 0.000000405 0.000000987 28 6 -0.000000635 -0.000000528 -0.000000045 29 6 -0.000000174 0.000000445 0.000000687 30 6 -0.000000420 -0.000001777 -0.000000338 31 6 -0.000000334 -0.000002182 -0.000002811 32 1 0.000000117 0.000000343 -0.000000027 33 1 0.000001186 -0.000000692 0.000001457 34 1 0.000000030 0.000000801 -0.000000678 35 1 0.000001489 0.000001152 0.000000234 36 1 0.000000184 -0.000000650 0.000000994 37 1 -0.000001517 0.000000298 -0.000000824 38 1 -0.000001530 0.000000160 -0.000000654 39 1 -0.000001375 0.000000046 -0.000000791 40 1 0.000000016 -0.000001026 0.000000316 41 1 0.000000158 -0.000000486 0.000000040 42 1 0.000000478 -0.000000677 0.000000687 43 1 -0.000000004 -0.000001198 0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002939 RMS 0.000001113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002694 RMS 0.000000464 Search for a local minimum. Step number 26 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -4.02D-10 DEPred=-4.06D-10 R= 9.89D-01 Trust test= 9.89D-01 RLast= 6.30D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00051 0.00198 0.00293 0.00615 0.01062 Eigenvalues --- 0.01294 0.01463 0.01529 0.01681 0.01805 Eigenvalues --- 0.01855 0.01890 0.01939 0.02085 0.02096 Eigenvalues --- 0.02119 0.02170 0.02176 0.02206 0.02210 Eigenvalues --- 0.02228 0.02235 0.02240 0.02298 0.02380 Eigenvalues --- 0.02417 0.02459 0.02530 0.02563 0.02603 Eigenvalues --- 0.02844 0.03591 0.04234 0.04578 0.05435 Eigenvalues --- 0.05654 0.05671 0.05839 0.06498 0.07135 Eigenvalues --- 0.08571 0.08591 0.09183 0.10102 0.12451 Eigenvalues --- 0.13058 0.14901 0.15861 0.15941 0.15974 Eigenvalues --- 0.15999 0.16002 0.16011 0.16018 0.16145 Eigenvalues --- 0.16722 0.17788 0.18972 0.20410 0.21133 Eigenvalues --- 0.22041 0.22784 0.22848 0.22950 0.23790 Eigenvalues --- 0.23977 0.24120 0.24375 0.24630 0.25000 Eigenvalues --- 0.25082 0.25697 0.25929 0.26225 0.28580 Eigenvalues --- 0.29346 0.29961 0.30996 0.31888 0.32469 Eigenvalues --- 0.33246 0.33817 0.34438 0.35005 0.35070 Eigenvalues --- 0.35250 0.35326 0.35370 0.35412 0.35475 Eigenvalues --- 0.35503 0.35600 0.35754 0.35815 0.35975 Eigenvalues --- 0.36050 0.36537 0.36592 0.40395 0.42219 Eigenvalues --- 0.42754 0.43640 0.44593 0.46024 0.46584 Eigenvalues --- 0.46922 0.47888 0.48306 0.49446 0.50072 Eigenvalues --- 0.50222 0.51334 0.51772 0.52705 0.53856 Eigenvalues --- 0.55699 0.56370 0.58423 0.60363 0.62067 Eigenvalues --- 0.64964 0.68127 1.33583 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.23915796D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.85379 0.14621 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005633 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 -0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 0.00000 -0.00000 0.00000 0.00000 2.55793 R5 1.85484 -0.00000 -0.00000 -0.00000 -0.00000 1.85484 R6 2.60609 0.00000 0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 0.00000 0.00000 -0.00000 -0.00000 2.49690 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 -0.00000 0.00000 0.00000 2.53143 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 -0.00000 -0.00000 0.00000 0.00000 2.60339 R15 2.18740 0.00000 -0.00000 0.00000 0.00000 2.18741 R16 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 -0.00000 -0.00000 0.00000 0.00000 2.86524 R19 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96315 -0.00000 -0.00000 0.00000 0.00000 2.96315 R22 2.77290 0.00000 -0.00000 -0.00000 -0.00000 2.77290 R23 2.79372 0.00000 -0.00000 0.00000 0.00000 2.79372 R24 2.77552 -0.00000 0.00000 -0.00000 -0.00000 2.77552 R25 2.98651 0.00000 0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 -0.00000 0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73276 0.00000 -0.00000 0.00000 0.00000 2.73277 R29 2.54930 0.00000 0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 -0.00000 0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 0.00000 0.00000 0.00000 0.00000 2.51989 R32 2.79168 0.00000 -0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57993 -0.00000 -0.00000 -0.00000 -0.00000 2.57993 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64456 -0.00000 -0.00000 0.00000 0.00000 2.64456 R38 2.64303 -0.00000 -0.00000 0.00000 0.00000 2.64303 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 -0.00000 -0.00000 0.00000 0.00000 2.64281 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 0.00000 -0.00000 0.00000 0.00000 2.64082 R44 2.70926 -0.00000 0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 0.00000 0.00000 -0.00000 0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 -0.00000 -0.00000 -0.00000 -0.00000 1.55365 A2 1.86979 0.00000 0.00000 0.00000 0.00001 1.86979 A3 1.79679 -0.00000 -0.00000 -0.00000 -0.00000 1.79679 A4 1.79617 -0.00000 0.00000 0.00000 0.00000 1.79617 A5 1.90787 0.00000 0.00000 -0.00000 -0.00000 1.90787 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28027 0.00000 -0.00000 0.00000 0.00000 2.28027 A8 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 0.00000 -0.00000 0.00000 0.00000 1.99788 A10 2.15941 -0.00000 -0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 0.00000 -0.00000 0.00000 0.00000 2.21201 A14 2.14514 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 -0.00000 -0.00000 0.00000 0.00000 1.93104 A16 1.88966 0.00000 0.00000 0.00000 0.00000 1.88966 A17 1.90191 0.00000 -0.00000 0.00000 0.00000 1.90191 A18 1.96153 0.00000 -0.00000 -0.00000 -0.00000 1.96153 A19 1.87387 0.00000 0.00000 -0.00000 -0.00000 1.87387 A20 1.90505 -0.00000 0.00000 0.00000 0.00000 1.90505 A21 1.97114 0.00000 -0.00000 0.00000 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0.00000 2.12018 A59 2.08867 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07434 -0.00000 -0.00000 0.00000 0.00000 2.07434 A61 2.10873 0.00000 0.00000 -0.00000 0.00000 2.10873 A62 2.10157 -0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.07288 -0.00000 -0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 0.00000 -0.00000 0.00000 0.00000 2.09876 A66 2.09413 -0.00000 -0.00000 0.00000 0.00000 2.09413 A67 2.09400 0.00000 -0.00000 0.00000 0.00000 2.09400 A68 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 0.00000 -0.00000 0.00000 0.00000 2.09528 A70 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A71 2.09369 0.00000 -0.00000 0.00000 0.00000 2.09369 A72 2.09932 0.00000 -0.00000 0.00000 0.00000 2.09932 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07646 -0.00000 0.00000 -0.00000 -0.00000 2.07646 A75 2.09790 -0.00000 -0.00000 0.00000 -0.00000 2.09790 A76 3.14155 0.00000 -0.00000 0.00001 0.00001 3.14156 A77 3.14184 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0.00001 3.04214 D55 -2.52108 0.00000 -0.00001 0.00002 0.00002 -2.52107 D56 0.49063 0.00000 -0.00000 0.00001 0.00001 0.49064 D57 1.19104 0.00000 -0.00000 0.00002 0.00002 1.19106 D58 -2.08043 0.00000 -0.00000 0.00001 0.00001 -2.08042 D59 -0.21496 0.00000 0.00000 0.00000 0.00000 -0.21496 D60 -2.56677 0.00000 0.00000 0.00000 0.00001 -2.56677 D61 2.31335 0.00000 -0.00000 0.00000 0.00000 2.31335 D62 -0.03846 0.00000 -0.00000 0.00000 0.00000 -0.03846 D63 3.13311 0.00000 0.00000 0.00000 0.00000 3.13311 D64 -0.20403 0.00000 -0.00000 0.00000 0.00000 -0.20402 D65 -0.02307 0.00000 0.00000 0.00000 0.00000 -0.02307 D66 2.92298 0.00000 0.00000 0.00000 0.00000 2.92298 D67 -2.84909 -0.00000 -0.00000 -0.00000 -0.00000 -2.84909 D68 0.46851 0.00000 0.00000 -0.00000 -0.00000 0.46851 D69 0.48412 -0.00000 0.00000 -0.00000 -0.00000 0.48412 D70 -2.48146 0.00000 0.00000 -0.00000 -0.00000 -2.48147 D71 -0.25695 -0.00000 -0.00000 0.00001 0.00001 -0.25695 D72 2.69625 -0.00000 -0.00000 0.00001 0.00000 2.69626 D73 2.76719 -0.00000 0.00001 -0.00002 -0.00002 2.76717 D74 -0.24003 -0.00000 0.00000 -0.00001 -0.00001 -0.24004 D75 -0.09112 0.00000 -0.00000 0.00005 0.00005 -0.09108 D76 3.02337 0.00000 -0.00000 0.00003 0.00003 3.02340 D77 1.24790 0.00000 -0.00000 0.00004 0.00004 1.24794 D78 -1.92079 0.00000 -0.00000 0.00003 0.00003 -1.92076 D79 -2.68773 0.00000 -0.00000 0.00005 0.00004 -2.68768 D80 0.42677 0.00000 -0.00000 0.00004 0.00003 0.42680 D81 0.00534 -0.00000 -0.00000 -0.00000 -0.00000 0.00534 D82 -3.13557 -0.00000 -0.00000 0.00000 -0.00000 -3.13558 D83 3.13996 -0.00000 0.00000 0.00000 0.00001 3.13997 D84 -0.00095 0.00000 0.00000 0.00000 0.00001 -0.00094 D85 3.14113 0.00000 0.00004 0.00001 0.00006 3.14118 D86 -0.00048 0.00000 0.00004 0.00001 0.00006 -0.00042 D87 -0.00118 -0.00000 0.00004 0.00001 0.00006 -0.00112 D88 3.14041 -0.00000 0.00005 0.00001 0.00006 3.14046 D89 -3.14151 -0.00000 0.00000 -0.00000 0.00000 -3.14150 D90 0.00024 0.00000 0.00001 0.00000 0.00001 0.00025 D91 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D92 -3.14134 0.00000 0.00001 0.00000 0.00001 -3.14133 D93 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D95 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.14151 0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00023 0.00000 -0.00000 0.00000 -0.00000 -0.00023 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14121 0.00000 -0.00000 -0.00000 -0.00000 3.14121 D100 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D104 0.00020 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 -0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14158 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000307 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-1.133278D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733117 5.276159 7.319166 2 9 0 -1.124099 7.878302 3.771671 3 9 0 3.834277 9.718494 3.961318 4 8 0 3.139142 5.677387 4.877638 5 1 0 3.376240 5.429710 3.957934 6 7 0 5.318421 7.406718 0.969533 7 7 0 4.494883 6.002103 2.518955 8 7 0 4.996985 7.113131 3.110109 9 7 0 2.017006 7.547528 8.471838 10 7 0 -0.448243 9.374240 15.437682 11 6 0 4.707978 6.228387 1.237057 12 6 0 5.478200 7.936501 2.169386 13 6 0 4.934095 7.260005 4.554958 14 6 0 3.530478 6.987241 5.059313 15 6 0 2.380832 8.044495 4.920557 16 6 0 1.044647 7.520227 4.566515 17 6 0 0.090959 8.347753 4.105352 18 6 0 0.283555 9.778273 4.193531 19 6 0 1.559019 10.217539 4.182460 20 6 0 2.589637 9.395838 4.384390 21 6 0 3.039658 7.615094 6.291398 22 6 0 2.290557 6.927869 7.363295 23 6 0 1.090109 5.482096 8.895634 24 6 0 1.333254 6.743657 9.357390 25 6 0 0.942624 7.293545 10.668659 26 6 0 0.246634 6.522443 11.606436 27 6 0 -0.113217 7.052141 12.832593 28 6 0 0.221054 8.374203 13.142835 29 6 0 0.916063 9.154794 12.215181 30 6 0 1.270784 8.614337 10.991131 31 6 0 -0.149361 8.927567 14.412489 32 1 0 4.413010 5.519326 0.476860 33 1 0 5.925145 8.892324 2.399175 34 1 0 0.837707 6.466666 4.694907 35 1 0 -0.579313 10.398522 4.430022 36 1 0 3.646730 8.420256 6.691239 37 1 0 0.580553 4.667243 9.387325 38 1 0 -0.020259 5.496193 11.383095 39 1 0 -0.652177 6.446690 13.551892 40 1 0 1.174965 10.179368 12.455910 41 1 0 1.809078 9.212611 10.267149 42 1 0 5.278848 8.256573 4.810906 43 1 0 5.595421 6.522447 5.016118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245908 0.000000 3 F 5.951837 5.292236 0.000000 4 O 2.845866 4.923658 4.201595 0.000000 5 H 3.744504 5.126728 4.313175 0.981536 0.000000 6 N 7.596811 7.041337 4.061745 4.797200 4.075681 7 N 5.585371 6.054946 4.040838 2.739864 1.910408 8 N 5.634134 6.204097 2.977308 2.938894 2.485866 9 N 2.562882 5.662819 5.325445 4.204152 5.167978 10 N 9.352160 11.780934 12.254200 11.749492 12.726766 11 C 6.837295 6.569598 4.512848 4.002334 3.132824 12 C 6.900964 6.794192 3.014797 4.231952 3.728424 13 C 4.671483 6.139833 2.757930 2.414675 2.476556 14 C 3.356374 4.910916 2.959329 1.379082 1.913826 15 C 3.719751 3.692168 2.415557 2.485975 2.958814 16 C 3.617586 2.337403 3.602871 2.807092 3.190135 17 C 4.739196 1.344654 3.988998 4.125372 4.396564 18 C 5.669203 2.401946 3.558809 5.043773 5.341368 19 C 5.855465 3.583280 2.339818 4.857266 5.126013 20 C 5.130136 4.058346 1.353598 3.791058 4.065806 21 C 2.869491 4.873928 3.238053 2.400692 3.214692 22 C 1.743799 5.046084 4.663058 2.909002 3.875522 23 C 1.714969 6.074497 7.058683 4.514529 5.441508 24 C 2.543186 6.206953 6.649990 4.946346 5.920673 25 C 3.989214 7.223692 7.696133 6.400983 7.377682 26 C 4.705692 8.068507 9.029605 7.372751 8.335951 27 C 6.079551 9.154492 10.069343 8.703396 9.673063 28 C 6.767520 9.480194 9.958050 9.170689 10.148283 29 C 6.299393 8.779780 8.772684 8.418668 9.386738 30 C 4.984025 7.641846 7.563659 7.035001 8.002540 31 C 8.197056 10.736763 11.212579 10.596759 11.574220 32 H 7.352422 6.861495 5.487202 4.584165 3.633291 33 H 7.406488 7.252849 2.737622 4.923455 4.573439 34 H 3.017583 2.587230 4.482407 2.439868 2.839464 35 H 6.319264 2.661151 4.490201 6.026307 6.368545 36 H 3.733839 5.619466 3.028707 3.327180 4.060479 37 H 2.444680 6.689716 8.095888 5.282428 6.154308 38 H 4.431507 8.051501 9.368460 7.234336 8.165392 39 H 6.775444 9.895703 11.082062 9.497822 10.454971 40 H 7.123141 9.273435 8.913049 9.030838 9.981005 41 H 4.918539 7.250872 6.642353 6.581315 7.521471 42 H 5.267489 6.497755 2.223915 3.351863 3.512639 43 H 4.666332 6.966989 3.798545 2.601271 2.690463 6 7 8 9 10 6 N 0.000000 7 N 2.247636 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197790 6.630613 6.149563 0.000000 10 N 15.698818 14.237250 13.664998 7.611656 0.000000 11 C 1.353762 1.319044 2.091559 7.830934 15.431810 12 C 1.321305 2.197955 1.339577 7.200838 14.602653 13 C 3.608948 2.433214 1.453656 4.892242 12.323686 14 C 4.483191 2.890327 2.442517 3.774897 11.368312 15 C 4.964553 3.795822 3.315029 3.604295 10.971864 16 C 5.587156 4.289677 4.231764 4.024646 11.128717 17 C 6.168085 5.235769 5.155957 4.839030 11.391492 18 C 6.431821 5.899064 5.522066 5.126889 11.275181 19 C 5.688297 5.399671 4.754671 5.073212 11.463868 20 C 4.802511 4.315929 3.553853 4.522321 11.463178 21 C 5.792964 4.353245 3.768779 2.409295 9.945580 22 C 7.090660 5.402196 5.044668 1.299105 8.870258 23 C 9.187267 7.247408 7.169118 2.303204 7.766189 24 C 9.310068 7.570336 7.251756 1.377653 6.860295 25 C 10.641121 8.983542 8.579165 2.458622 5.385850 26 C 11.817305 10.044933 9.752043 3.743090 4.826390 27 C 13.052227 11.344968 10.983833 4.878467 3.505834 28 C 13.232856 11.694413 11.182818 5.072184 2.591207 29 C 12.202505 10.805749 10.184530 4.219952 3.506280 30 C 10.875392 9.433787 8.845830 2.835801 4.827455 31 C 14.591871 13.098988 12.550731 6.472170 1.157526 32 H 2.150522 2.099984 3.132929 8.589186 16.196244 33 H 2.149190 3.226976 2.128952 7.345697 14.520846 34 H 5.902450 4.280832 4.497677 4.101734 11.203342 35 H 7.463856 6.980555 6.605382 5.586172 11.055989 36 H 6.046465 4.896405 4.044287 2.566747 9.704594 37 H 10.040485 8.017377 8.055475 3.346274 7.734407 38 H 11.857229 9.960694 9.809665 4.102906 5.626908 39 H 13.960138 12.182593 11.890669 5.843229 3.488315 40 H 12.521689 11.278939 10.552424 4.848551 3.489125 41 H 10.100614 8.806555 8.111337 2.457412 5.644114 42 H 3.934459 3.309120 2.068723 4.954269 12.123411 43 H 4.151327 2.778086 2.083244 5.079158 12.380128 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481929 2.538632 0.000000 14 C 4.070873 3.611979 1.516217 0.000000 15 C 4.720385 4.144188 2.695967 1.568032 0.000000 16 C 5.116067 5.057262 3.898161 2.589649 1.478375 17 C 5.834012 5.739290 4.984106 3.819859 2.449499 18 C 6.396714 5.871424 5.300928 4.368289 2.816581 19 C 5.874068 4.961408 4.502988 3.884629 2.437680 20 C 4.942249 3.921696 3.176061 2.672460 1.468742 21 C 5.500237 4.800080 2.594264 1.467357 1.580392 22 C 6.622990 6.176981 3.871094 2.617110 2.687373 23 C 8.502925 8.397729 6.064541 4.789386 4.902355 24 C 8.808750 8.382772 6.024619 4.833280 4.740789 25 C 10.211149 9.655179 7.301391 6.185109 5.972691 26 C 11.292214 10.882406 8.499391 7.339243 7.181394 27 C 12.584870 12.072697 9.697310 8.585139 8.354960 28 C 12.902890 12.175621 9.859302 8.844167 8.507597 29 C 11.977550 11.100240 8.855158 7.920852 7.522622 30 C 10.613625 9.797193 7.528505 6.552871 6.197483 31 C 14.299347 13.510930 11.215757 10.236600 9.862984 32 H 1.080589 3.137198 4.464569 4.892087 5.500243 33 H 3.150964 1.079889 2.879939 4.054640 4.431516 34 H 5.195431 5.483871 4.174850 2.766733 2.218490 35 H 7.452550 6.918488 6.345359 5.378032 3.813729 36 H 5.973160 4.902597 2.750853 2.174909 2.208847 37 H 9.268208 9.315237 7.001965 5.728537 5.882078 38 H 11.217594 11.003662 8.618591 7.404132 7.350066 39 H 13.432576 13.013935 10.621334 9.482125 9.287199 40 H 12.407865 11.373692 9.223817 8.393317 7.924225 41 H 9.942423 8.981352 6.797612 5.919210 5.502494 42 H 4.148714 2.668298 1.085132 2.174788 2.907833 43 H 3.892985 3.180751 1.092708 2.117047 3.557997 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411877 1.446118 0.000000 19 C 2.772646 2.378496 1.349031 0.000000 20 C 2.436817 2.723919 2.345356 1.333469 0.000000 21 C 2.638994 3.743048 4.083686 3.662325 2.647687 22 C 3.118519 4.179533 4.711716 4.634090 3.879974 23 C 4.785114 5.670722 6.420081 6.697634 6.157701 24 C 4.861979 5.630304 6.080807 6.236885 5.774365 25 C 6.107205 6.701767 6.966744 7.141460 6.828200 26 C 7.154921 7.721545 8.096478 8.395922 8.118129 27 C 8.359893 8.825250 9.067669 9.361673 9.174447 28 C 8.657994 9.038458 9.058994 9.245343 9.130405 29 C 7.822432 8.191546 8.070667 8.128187 8.011257 30 C 6.521036 6.991209 6.966831 7.000810 6.782267 31 C 10.017458 10.326229 10.263441 10.451607 10.405968 32 H 5.663457 6.312375 7.000334 6.629475 5.798346 33 H 5.513553 6.102894 5.985996 4.898913 3.914105 34 H 1.081342 2.108007 3.394879 3.853821 3.427204 35 H 3.307636 2.181818 1.088659 2.160210 3.324109 36 H 3.477836 4.397223 4.403828 3.725954 2.718595 37 H 5.620953 6.456399 7.292896 7.671623 7.171149 38 H 7.190028 7.817243 8.373669 8.754105 8.426188 39 H 9.206992 9.664544 9.977673 10.339001 10.161197 40 H 8.326498 8.617522 8.320000 8.282447 8.231929 41 H 5.995477 6.455048 6.287768 6.172184 5.937146 42 H 4.304693 5.236440 5.258296 4.251759 2.951558 43 H 4.680518 5.870293 6.284343 5.535452 4.205971 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890047 2.424747 0.000000 24 C 3.615457 2.219635 1.365238 0.000000 25 C 4.864294 3.588324 2.539039 1.474583 0.000000 26 C 6.102828 4.727181 3.023610 2.507566 1.399439 27 C 7.283184 5.975516 4.405982 3.776834 2.419853 28 C 7.447347 6.306965 5.211358 4.269106 2.794644 29 C 6.478545 5.512642 4.953624 3.762260 2.420059 30 C 5.120048 4.128596 3.772888 2.484443 1.398631 31 C 8.822956 7.722896 6.621423 5.702774 4.228324 32 H 6.331444 7.342465 9.050901 9.478803 10.911654 33 H 5.010664 6.458468 8.786991 8.609239 9.786009 34 H 2.952331 3.073073 4.321943 4.696918 6.031621 35 H 4.930430 5.374540 6.848350 6.426112 7.132865 36 H 1.084756 2.125579 4.475316 3.907879 4.939791 37 H 4.931712 3.482993 1.079534 2.208834 2.944550 38 H 6.306997 4.852664 2.724074 2.737086 2.160564 39 H 8.228584 6.869494 5.064261 4.650158 3.401998 40 H 6.932084 6.144226 5.894670 4.629254 3.402385 41 H 4.457913 3.726155 4.039147 2.673911 2.143540 42 H 2.759949 4.148497 6.475203 6.207023 7.351430 43 H 3.058127 4.073786 6.035794 6.087827 7.361680 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406282 1.398512 0.000000 29 C 2.783520 2.421109 1.397463 0.000000 30 C 2.409047 2.783325 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433681 2.452534 3.717609 32 H 11.926123 13.247656 13.643671 12.776285 11.401867 33 H 11.074091 12.194437 12.175029 11.023328 9.775585 34 H 6.936982 8.213950 8.682537 7.986657 6.666520 35 H 8.197993 9.056418 8.980622 8.024444 7.046583 36 H 6.270687 7.329746 7.304825 6.205644 4.916488 37 H 2.911652 4.247225 5.289106 5.314833 4.316035 38 H 1.083651 2.128534 3.381990 3.867095 3.397535 39 H 2.144387 1.083716 2.155265 3.402940 3.867036 40 H 3.867365 3.403065 2.154166 1.083851 2.145712 41 H 3.387023 3.865793 3.390327 2.143746 1.082516 42 H 8.631895 9.740251 9.747623 8.640832 7.374805 43 H 8.487745 9.693627 9.917477 8.980654 7.666764 31 32 33 34 35 31 C 0.000000 32 H 15.054338 0.000000 33 H 13.461819 4.166409 0.000000 34 H 10.072822 5.610006 6.085740 0.000000 35 H 10.099417 8.022302 6.978606 4.187792 0.000000 36 H 8.618896 6.900804 4.882196 3.961372 5.185179 37 H 6.628379 9.737051 9.759621 5.032180 7.666009 38 H 4.579107 11.772866 11.295678 6.812472 8.525877 39 H 2.673612 14.052494 13.176699 8.981444 9.941368 40 H 2.673770 13.255134 11.196366 8.609940 8.218296 41 H 4.593537 10.782883 8.885359 6.287580 6.417387 42 H 11.050162 5.198668 2.576495 4.789672 6.249085 43 H 11.272928 4.796792 3.545903 4.768871 7.314014 36 37 38 39 40 36 H 0.000000 37 H 5.545758 0.000000 38 H 6.634038 2.243040 0.000000 39 H 8.333314 4.693578 2.450805 0.000000 40 H 6.514256 6.336644 4.950921 4.297966 0.000000 41 H 4.097795 4.789961 4.289938 4.949508 2.475357 42 H 2.495246 7.476688 8.882223 10.717162 8.887355 43 H 3.194543 6.906384 8.551459 10.578169 9.394893 41 42 43 41 H 0.000000 42 H 6.536352 0.000000 43 H 7.010471 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202172 0.0637648 0.0616386 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4136919241 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000027 0.000025 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3308 1211. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3239 339. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001451 -0.000000786 -0.000000462 2 9 0.000000727 0.000001834 -0.000000340 3 9 0.000001756 0.000000195 0.000000464 4 8 -0.000000062 0.000000327 -0.000001425 5 1 -0.000000305 -0.000000164 0.000000418 6 7 0.000001390 0.000000785 -0.000000448 7 7 0.000000165 0.000000274 -0.000000068 8 7 0.000000655 -0.000000111 0.000000384 9 7 -0.000000739 -0.000000284 -0.000000078 10 7 -0.000000229 -0.000001463 -0.000001926 11 6 -0.000000143 -0.000000938 0.000001471 12 6 0.000000674 -0.000001088 0.000000867 13 6 -0.000000283 -0.000000397 -0.000000046 14 6 -0.000001524 -0.000000801 0.000000285 15 6 0.000001739 0.000000683 -0.000000659 16 6 -0.000000212 0.000001650 -0.000000030 17 6 0.000000621 0.000000503 -0.000000341 18 6 0.000001781 0.000001508 0.000000255 19 6 0.000001582 0.000001373 0.000000121 20 6 0.000000021 -0.000000282 0.000000822 21 6 0.000001047 -0.000000392 0.000000776 22 6 -0.000000387 0.000000026 0.000000273 23 6 -0.000000348 0.000000624 -0.000001344 24 6 -0.000000826 0.000000090 0.000000094 25 6 -0.000000584 0.000000166 -0.000000290 26 6 -0.000000763 0.000000079 -0.000001346 27 6 -0.000001231 0.000000672 0.000000346 28 6 -0.000001017 -0.000000871 0.000000054 29 6 -0.000000342 -0.000000109 0.000000673 30 6 -0.000000451 -0.000001678 -0.000000349 31 6 -0.000000941 0.000000393 0.000001574 32 1 0.000000252 0.000000398 -0.000000235 33 1 0.000001116 -0.000000587 0.000001059 34 1 -0.000000043 0.000000681 -0.000000567 35 1 0.000001587 0.000001547 0.000000209 36 1 0.000000380 -0.000000430 0.000000642 37 1 -0.000001581 0.000000112 -0.000000841 38 1 -0.000001625 -0.000000060 -0.000000759 39 1 -0.000001490 -0.000000043 -0.000000708 40 1 0.000000097 -0.000000858 0.000000376 41 1 0.000000230 -0.000000435 0.000000059 42 1 0.000000546 -0.000000824 0.000000720 43 1 0.000000211 -0.000001320 0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001926 RMS 0.000000843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002088 RMS 0.000000281 Search for a local minimum. Step number 27 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= -1.55D-10 DEPred=-1.13D-10 R= 1.36D+00 Trust test= 1.36D+00 RLast= 1.67D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00053 0.00194 0.00306 0.00506 0.01066 Eigenvalues --- 0.01248 0.01487 0.01532 0.01655 0.01805 Eigenvalues --- 0.01856 0.01895 0.01921 0.02052 0.02096 Eigenvalues --- 0.02119 0.02170 0.02177 0.02206 0.02212 Eigenvalues --- 0.02227 0.02235 0.02243 0.02302 0.02420 Eigenvalues --- 0.02427 0.02463 0.02534 0.02567 0.02604 Eigenvalues --- 0.02883 0.03548 0.04035 0.04669 0.05416 Eigenvalues --- 0.05692 0.05701 0.05889 0.06524 0.07183 Eigenvalues --- 0.08534 0.08824 0.09295 0.09946 0.12450 Eigenvalues --- 0.13167 0.14732 0.15857 0.15873 0.15975 Eigenvalues --- 0.16000 0.16003 0.16011 0.16057 0.16131 Eigenvalues --- 0.16672 0.17797 0.19154 0.20323 0.21141 Eigenvalues --- 0.22029 0.22419 0.22891 0.22940 0.23868 Eigenvalues --- 0.24022 0.24152 0.24382 0.24607 0.25010 Eigenvalues --- 0.25074 0.25748 0.25995 0.26303 0.28221 Eigenvalues --- 0.29466 0.29951 0.30969 0.31844 0.32439 Eigenvalues --- 0.33181 0.33621 0.34489 0.35002 0.35083 Eigenvalues --- 0.35278 0.35327 0.35368 0.35416 0.35476 Eigenvalues --- 0.35509 0.35606 0.35770 0.35813 0.35952 Eigenvalues --- 0.36004 0.36215 0.36589 0.40379 0.42213 Eigenvalues --- 0.42757 0.43679 0.44753 0.46037 0.46749 Eigenvalues --- 0.46921 0.47729 0.48197 0.49489 0.50125 Eigenvalues --- 0.50371 0.51563 0.52036 0.52759 0.53609 Eigenvalues --- 0.55547 0.56375 0.57253 0.59105 0.61286 Eigenvalues --- 0.64962 0.67069 1.50173 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-4.35580140D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.26846884D-04 Quartic linear search produced a step of 0.10104. Iteration 1 RMS(Cart)= 0.00015814 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 3.29530 0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 -0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 -0.00000 -0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85484 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 -0.00000 -0.00000 -0.00000 -0.00000 2.60608 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49690 0.00000 -0.00000 -0.00000 -0.00000 2.49690 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 -0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 -0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 -0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05060 0.00000 -0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 0.00000 -0.00000 0.00000 0.00000 2.06492 R21 2.96315 -0.00000 0.00000 0.00000 0.00000 2.96315 R22 2.77290 0.00000 -0.00000 -0.00000 -0.00000 2.77290 R23 2.79372 0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 -0.00000 -0.00000 -0.00000 -0.00000 2.77552 R25 2.98651 0.00000 -0.00000 -0.00000 -0.00000 2.98650 R26 2.54025 -0.00000 -0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73277 0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 -0.00000 -0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 -0.00000 -0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 0.00000 0.00000 -0.00000 0.00000 2.51989 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57993 0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 -0.00000 -0.00000 -0.00000 2.04780 R41 2.64281 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70926 -0.00000 -0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55365 -0.00000 -0.00000 -0.00000 -0.00000 1.55365 A2 1.86979 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 -0.00000 -0.00000 -0.00000 -0.00000 1.79679 A4 1.79617 0.00000 0.00000 0.00000 0.00000 1.79617 A5 1.90787 0.00000 -0.00000 -0.00000 -0.00000 1.90787 A6 2.09492 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28027 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 -0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 0.00000 0.00000 0.00000 0.00000 1.99788 A10 2.15941 -0.00000 0.00000 0.00000 0.00000 2.15942 A11 2.12589 0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 -0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88966 0.00000 0.00000 0.00000 0.00000 1.88966 A17 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A18 1.96153 -0.00000 -0.00000 -0.00000 -0.00000 1.96153 A19 1.87387 0.00000 -0.00000 -0.00000 -0.00000 1.87387 A20 1.90505 -0.00000 0.00000 0.00000 0.00000 1.90505 A21 1.97114 -0.00000 0.00000 0.00000 0.00000 1.97115 A22 2.00501 0.00000 0.00000 0.00001 0.00001 2.00502 A23 2.00655 0.00000 0.00000 0.00001 0.00001 2.00656 A24 2.12704 -0.00000 -0.00000 -0.00001 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2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A44 2.18929 0.00000 -0.00000 -0.00000 -0.00000 2.18929 A45 2.02628 0.00000 0.00000 0.00000 0.00000 2.02629 A46 2.14645 0.00000 -0.00000 -0.00001 -0.00001 2.14644 A47 1.92981 -0.00000 0.00000 0.00001 0.00001 1.92982 A48 1.94080 -0.00000 -0.00000 -0.00000 -0.00000 1.94080 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19489 0.00000 -0.00000 -0.00000 -0.00000 2.19489 A51 2.09906 -0.00000 0.00000 0.00000 0.00000 2.09906 A52 1.93381 0.00000 0.00000 0.00000 0.00000 1.93382 A53 2.10020 -0.00000 0.00000 0.00000 0.00000 2.10020 A54 2.24915 -0.00000 -0.00000 -0.00000 -0.00000 2.24915 A55 1.99345 -0.00000 -0.00000 -0.00000 -0.00000 1.99345 A56 2.07772 -0.00000 0.00000 -0.00000 -0.00000 2.07772 A57 2.21202 0.00000 -0.00000 0.00000 0.00000 2.21202 A58 2.12018 0.00000 0.00000 0.00000 0.00000 2.12018 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07434 -0.00000 0.00000 -0.00000 -0.00000 2.07434 A61 2.10873 0.00000 0.00000 -0.00000 -0.00000 2.10873 A62 2.10157 -0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.07288 -0.00000 -0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 0.00000 -0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 -0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A67 2.09400 -0.00000 0.00000 0.00000 0.00000 2.09400 A68 2.09391 0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09017 0.00000 -0.00000 -0.00000 -0.00000 2.09017 A71 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A72 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07646 -0.00000 -0.00000 -0.00000 -0.00000 2.07645 A75 2.09790 -0.00000 -0.00000 0.00000 0.00000 2.09790 A76 3.14156 -0.00000 0.00000 0.00001 0.00001 3.14157 A77 3.14184 -0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00920 -0.00000 0.00000 0.00000 0.00000 0.00920 D2 3.12517 -0.00000 -0.00000 -0.00000 -0.00000 3.12517 D3 -0.00783 0.00000 0.00000 0.00000 0.00000 -0.00783 D4 3.14004 0.00000 -0.00000 0.00003 0.00003 3.14006 D5 -0.81328 0.00000 0.00000 0.00002 0.00002 -0.81326 D6 1.73347 -0.00000 0.00000 0.00002 0.00002 1.73348 D7 2.95445 0.00000 0.00000 0.00002 0.00002 2.95447 D8 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13399 -0.00000 -0.00000 -0.00000 -0.00000 3.13399 D10 0.00769 -0.00000 0.00000 0.00000 0.00000 0.00769 D11 -3.13189 0.00000 -0.00000 -0.00000 -0.00000 -3.13189 D12 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12649 0.00000 -0.00000 0.00000 0.00000 3.12649 D14 0.00525 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00505 -0.00000 -0.00000 -0.00000 -0.00000 -0.00506 D17 3.13461 -0.00000 0.00000 0.00000 0.00000 3.13461 D18 -3.12953 -0.00000 0.00000 0.00000 0.00000 -3.12953 D19 0.01014 -0.00000 0.00000 0.00001 0.00001 0.01015 D20 -0.87096 -0.00000 0.00000 0.00000 0.00001 -0.87096 D21 -3.02765 -0.00000 0.00000 0.00001 0.00001 -3.02765 D22 1.18543 -0.00000 0.00000 0.00000 0.00001 1.18544 D23 2.25197 -0.00000 0.00000 0.00000 0.00000 2.25197 D24 0.09528 -0.00000 0.00000 0.00000 0.00000 0.09528 D25 -1.97482 -0.00000 0.00000 0.00000 0.00000 -1.97482 D26 -0.00786 0.00000 -0.00000 -0.00000 -0.00001 -0.00787 D27 -3.12538 -0.00000 0.00000 -0.00000 -0.00000 -3.12538 D28 0.00162 -0.00000 0.00000 0.00001 0.00001 0.00162 D29 -3.14060 0.00000 0.00000 -0.00001 -0.00001 -3.14061 D30 1.15004 -0.00000 -0.00000 -0.00002 -0.00002 1.15002 D31 -1.34977 -0.00000 -0.00000 -0.00002 -0.00002 -1.34980 D32 -2.65833 -0.00000 -0.00000 -0.00001 -0.00001 -2.65835 D33 -3.01848 -0.00000 -0.00000 -0.00002 -0.00002 -3.01850 D34 0.76489 -0.00000 -0.00000 -0.00002 -0.00002 0.76487 D35 -0.54367 0.00000 -0.00000 -0.00001 -0.00001 -0.54368 D36 -0.92344 0.00000 -0.00000 -0.00002 -0.00002 -0.92345 D37 2.85994 0.00000 -0.00000 -0.00002 -0.00002 2.85991 D38 1.55138 0.00000 -0.00000 -0.00001 -0.00001 1.55137 D39 -0.03816 0.00000 0.00000 0.00002 0.00002 -0.03814 D40 -2.56369 0.00000 0.00000 0.00002 0.00002 -2.56367 D41 2.45030 0.00000 0.00000 0.00002 0.00002 2.45032 D42 -0.07523 0.00000 0.00000 0.00002 0.00002 -0.07521 D43 0.10054 -0.00000 -0.00000 -0.00001 -0.00001 0.10053 D44 2.67384 -0.00000 -0.00000 -0.00001 -0.00001 2.67383 D45 -2.36172 -0.00000 -0.00000 -0.00001 -0.00002 -2.36174 D46 0.21157 0.00000 -0.00000 -0.00002 -0.00002 0.21155 D47 -2.85261 -0.00000 -0.00000 -0.00000 -0.00000 -2.85261 D48 0.30343 -0.00000 -0.00000 -0.00000 -0.00001 0.30342 D49 -0.25727 0.00000 -0.00000 -0.00000 -0.00000 -0.25728 D50 2.89876 0.00000 -0.00000 -0.00000 -0.00001 2.89876 D51 2.32187 -0.00000 -0.00000 -0.00000 -0.00000 2.32187 D52 -0.80527 -0.00000 -0.00000 -0.00000 -0.00000 -0.80528 D53 0.03044 -0.00000 0.00000 0.00001 0.00001 0.03045 D54 3.04214 -0.00000 0.00000 0.00000 0.00001 3.04215 D55 -2.52107 -0.00000 0.00000 0.00001 0.00002 -2.52105 D56 0.49064 0.00000 0.00000 0.00001 0.00001 0.49065 D57 1.19106 0.00000 0.00000 0.00002 0.00002 1.19108 D58 -2.08042 0.00000 0.00000 0.00001 0.00001 -2.08041 D59 -0.21496 -0.00000 0.00000 0.00000 0.00000 -0.21496 D60 -2.56677 0.00000 0.00000 0.00000 0.00000 -2.56676 D61 2.31335 -0.00000 0.00000 -0.00000 -0.00000 2.31335 D62 -0.03846 -0.00000 0.00000 0.00000 0.00000 -0.03846 D63 3.13311 0.00000 0.00000 0.00000 0.00000 3.13311 D64 -0.20402 0.00000 0.00000 0.00000 0.00000 -0.20402 D65 -0.02307 0.00000 0.00000 0.00000 0.00000 -0.02306 D66 2.92298 0.00000 0.00000 0.00000 0.00000 2.92299 D67 -2.84909 -0.00000 -0.00000 -0.00000 -0.00000 -2.84909 D68 0.46851 -0.00000 -0.00000 0.00000 0.00000 0.46851 D69 0.48412 0.00000 -0.00000 -0.00000 -0.00000 0.48411 D70 -2.48147 0.00000 -0.00000 0.00000 -0.00000 -2.48147 D71 -0.25695 -0.00000 0.00000 0.00000 0.00000 -0.25694 D72 2.69626 -0.00000 0.00000 0.00000 0.00000 2.69626 D73 2.76717 0.00000 -0.00000 -0.00001 -0.00002 2.76716 D74 -0.24004 0.00000 -0.00000 -0.00001 -0.00001 -0.24005 D75 -0.09108 0.00000 0.00000 0.00004 0.00005 -0.09103 D76 3.02340 0.00000 0.00000 0.00004 0.00004 3.02345 D77 1.24794 0.00000 0.00000 0.00004 0.00004 1.24799 D78 -1.92076 0.00000 0.00000 0.00004 0.00004 -1.92072 D79 -2.68768 -0.00000 0.00000 0.00004 0.00005 -2.68764 D80 0.42680 0.00000 0.00000 0.00004 0.00004 0.42684 D81 0.00534 -0.00000 -0.00000 -0.00001 -0.00001 0.00533 D82 -3.13558 -0.00000 -0.00000 0.00001 0.00001 -3.13557 D83 3.13997 0.00000 0.00000 -0.00003 -0.00003 3.13994 D84 -0.00094 -0.00000 0.00000 -0.00002 -0.00001 -0.00096 D85 3.14118 -0.00000 0.00001 -0.00029 -0.00028 3.14090 D86 -0.00042 -0.00000 0.00001 -0.00029 -0.00028 -0.00070 D87 -0.00112 -0.00000 0.00001 -0.00030 -0.00030 -0.00142 D88 3.14046 -0.00000 0.00001 -0.00030 -0.00030 3.14016 D89 -3.14150 0.00000 0.00000 -0.00002 -0.00002 -3.14152 D90 0.00025 -0.00000 0.00000 -0.00004 -0.00003 0.00021 D91 0.00010 0.00000 0.00000 -0.00002 -0.00002 0.00008 D92 -3.14133 -0.00000 0.00000 -0.00003 -0.00003 -3.14137 D93 -3.14144 0.00000 -0.00000 0.00001 0.00001 -3.14142 D94 0.00009 -0.00000 -0.00000 0.00001 0.00001 0.00010 D95 0.00014 0.00000 -0.00000 0.00001 0.00001 0.00016 D96 -3.14151 -0.00000 -0.00000 0.00001 0.00001 -3.14150 D97 -0.00023 -0.00000 -0.00000 0.00001 0.00001 -0.00022 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14121 0.00000 -0.00000 0.00003 0.00003 3.14123 D100 -0.00026 0.00000 -0.00000 0.00002 0.00002 -0.00024 D101 0.00011 0.00000 -0.00000 0.00000 0.00000 0.00012 D102 -3.14127 0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D103 3.14158 0.00000 -0.00000 0.00001 0.00001 -3.14159 D104 0.00019 0.00000 -0.00000 0.00001 0.00001 0.00020 D105 0.00013 0.00000 0.00000 -0.00001 -0.00001 0.00012 D106 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000885 0.000006 NO RMS Displacement 0.000158 0.000004 NO Predicted change in Energy=-1.054036D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733253 5.276125 7.319212 2 9 0 -1.124134 7.878186 3.771768 3 9 0 3.834195 9.718502 3.961249 4 8 0 3.139201 5.677391 4.877638 5 1 0 3.376309 5.429711 3.957939 6 7 0 5.318390 7.406738 0.969504 7 7 0 4.494916 6.002119 2.518958 8 7 0 4.996983 7.113175 3.110088 9 7 0 2.017013 7.547540 8.471830 10 7 0 -0.448270 9.374263 15.437657 11 6 0 4.707993 6.228389 1.237054 12 6 0 5.478158 7.936548 2.169346 13 6 0 4.934099 7.260069 4.554934 14 6 0 3.530497 6.987256 5.059307 15 6 0 2.380823 8.044482 4.920565 16 6 0 1.044642 7.520176 4.566559 17 6 0 0.090920 8.347670 4.105413 18 6 0 0.283482 9.778199 4.193572 19 6 0 1.558934 10.217496 4.182465 20 6 0 2.589577 9.395822 4.384374 21 6 0 3.039680 7.615105 6.291395 22 6 0 2.290605 6.927868 7.363305 23 6 0 1.090222 5.482070 8.895669 24 6 0 1.333292 6.743656 9.357395 25 6 0 0.942631 7.293553 10.668650 26 6 0 0.246379 6.522543 11.606310 27 6 0 -0.113480 7.052243 12.832464 28 6 0 0.221038 8.374217 13.142817 29 6 0 0.916297 9.154720 12.215276 30 6 0 1.271027 8.614260 10.991230 31 6 0 -0.149386 8.927581 14.412467 32 1 0 4.413043 5.519303 0.476873 33 1 0 5.925072 8.892389 2.399120 34 1 0 0.837735 6.466610 4.694966 35 1 0 -0.579399 10.398424 4.430079 36 1 0 3.646741 8.420279 6.691230 37 1 0 0.580726 4.667196 9.387387 38 1 0 -0.020727 5.496371 11.382872 39 1 0 -0.652644 6.446866 13.551671 40 1 0 1.175386 10.179226 12.456090 41 1 0 1.809514 9.212463 10.267333 42 1 0 5.278812 8.256655 4.810865 43 1 0 5.595458 6.522545 5.016101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245926 0.000000 3 F 5.951855 5.292229 0.000000 4 O 2.845872 4.923664 4.201590 0.000000 5 H 3.744513 5.126761 4.313165 0.981536 0.000000 6 N 7.596810 7.041382 4.061727 4.797189 4.075667 7 N 5.585364 6.054988 4.040823 2.739852 1.910393 8 N 5.634130 6.204123 2.977294 2.938888 2.485858 9 N 2.562883 5.662748 5.325464 4.204162 5.167988 10 N 9.352161 11.780833 12.254222 11.749502 12.726776 11 C 6.837290 6.569651 4.512832 4.002320 3.132808 12 C 6.900962 6.794219 3.014779 4.231945 3.728413 13 C 4.671475 6.139837 2.757924 2.414677 2.476555 14 C 3.356371 4.910916 2.959336 1.379080 1.913827 15 C 3.719766 3.692169 2.415557 2.485980 2.958829 16 C 3.617602 2.337403 3.602866 2.807099 3.190162 17 C 4.739214 1.344653 3.988993 4.125377 4.396591 18 C 5.669227 2.401947 3.558806 5.043779 5.341391 19 C 5.855486 3.583280 2.339817 4.857269 5.126027 20 C 5.130153 4.058343 1.353599 3.791058 4.065812 21 C 2.869492 4.873919 3.238072 2.400697 3.214698 22 C 1.743800 5.046056 4.663078 2.909011 3.875532 23 C 1.714969 6.074464 7.058700 4.514536 5.441517 24 C 2.543187 6.206878 6.650008 4.946357 5.920684 25 C 3.989214 7.223593 7.696152 6.400993 7.377692 26 C 4.705694 8.068217 9.029592 7.372769 8.335966 27 C 6.079553 9.154224 10.069336 8.703413 9.673078 28 C 6.767521 9.480090 9.958072 9.170699 10.148292 29 C 6.299393 8.779847 8.772738 8.418672 9.386744 30 C 4.984025 7.641939 7.563716 7.035003 8.002546 31 C 8.197056 10.736659 11.212602 10.596768 11.574229 32 H 7.352416 6.861558 5.487186 4.584147 3.633272 33 H 7.406484 7.252866 2.737604 4.923448 4.573428 34 H 3.017594 2.587232 4.482401 2.439873 2.839494 35 H 6.319287 2.661148 4.490202 6.026313 6.368567 36 H 3.733832 5.619464 3.028749 3.327183 4.060482 37 H 2.444680 6.689707 8.095908 5.282435 6.154317 38 H 4.431510 8.051053 9.368420 7.234361 8.165411 39 H 6.775447 9.895327 11.082036 9.497843 10.454988 40 H 7.123140 9.273620 8.913128 9.030837 9.981009 41 H 4.918535 7.251134 6.642447 6.581307 7.521470 42 H 5.267481 6.497744 2.223907 3.351864 3.512636 43 H 4.666317 6.966997 3.798539 2.601280 2.690468 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197794 6.630612 6.149567 0.000000 10 N 15.698821 14.237248 13.665002 7.611654 0.000000 11 C 1.353763 1.319044 2.091559 7.830934 15.431808 12 C 1.321305 2.197955 1.339577 7.200844 14.602659 13 C 3.608948 2.433212 1.453655 4.892250 12.323691 14 C 4.483193 2.890324 2.442518 3.774899 11.368313 15 C 4.964565 3.795833 3.315035 3.604275 10.971842 16 C 5.587182 4.289704 4.231780 4.024599 11.128665 17 C 6.168121 5.235803 5.155978 4.838971 11.391417 18 C 6.431854 5.899092 5.522082 5.126838 11.275109 19 C 5.688321 5.399690 4.754681 5.073180 11.463824 20 C 4.802521 4.315937 3.553855 4.522309 11.463161 21 C 5.792967 4.353242 3.768778 2.409297 9.945579 22 C 7.090663 5.402194 5.044668 1.299105 8.870256 23 C 9.187266 7.247402 7.169117 2.303204 7.766192 24 C 9.310070 7.570335 7.251760 1.377653 6.860295 25 C 10.641124 8.983542 8.579171 2.458622 5.385851 26 C 11.817307 10.044943 9.752070 3.743090 4.826393 27 C 13.052230 11.344976 10.983859 4.878468 3.505836 28 C 13.232860 11.694412 11.182823 5.072183 2.591207 29 C 12.202510 10.805739 10.184515 4.219951 3.506278 30 C 10.875396 9.433776 8.845813 2.835799 4.827453 31 C 14.591875 13.098986 12.550736 6.472169 1.157528 32 H 2.150523 2.099982 3.132927 8.589182 16.196238 33 H 2.149191 3.226974 2.128949 7.345703 14.520852 34 H 5.902473 4.280857 4.497692 4.101683 11.203288 35 H 7.463892 6.980584 6.605398 5.586112 11.055898 36 H 6.046473 4.896402 4.044287 2.566754 9.704596 37 H 10.040484 8.017370 8.055472 3.346273 7.734409 38 H 11.857231 9.960713 9.809711 4.102907 5.626910 39 H 13.960142 12.182608 11.890708 5.843230 3.488318 40 H 12.521695 11.278923 10.552395 4.848550 3.489121 41 H 10.100618 8.806532 8.111297 2.457408 5.644114 42 H 3.934461 3.309118 2.068723 4.954275 12.123417 43 H 4.151327 2.778086 2.083243 5.079168 12.380137 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070872 3.611982 1.516218 0.000000 15 C 4.720399 4.144193 2.695961 1.568033 0.000000 16 C 5.116098 5.057278 3.898162 2.589648 1.478377 17 C 5.834055 5.739312 4.984108 3.819860 2.449500 18 C 6.396753 5.871442 5.300925 4.368291 2.816582 19 C 5.874095 4.961420 4.502982 3.884632 2.437679 20 C 4.942260 3.921699 3.176054 2.672462 1.468740 21 C 5.500238 4.800082 2.594257 1.467357 1.580390 22 C 6.622989 6.176985 3.871094 2.617110 2.687368 23 C 8.502920 8.397730 6.064540 4.789384 4.902353 24 C 8.808748 8.382777 6.024626 4.833281 4.740773 25 C 10.211148 9.655186 7.301401 6.185111 5.972669 26 C 11.292210 10.882426 8.499445 7.339253 7.181319 27 C 12.584867 12.072717 9.697358 8.585148 8.354893 28 C 12.902889 12.175628 9.859310 8.844168 8.507575 29 C 11.977551 11.100235 8.855127 7.920848 7.522650 30 C 10.613626 9.797187 7.528468 6.552866 6.197521 31 C 14.299346 13.510937 11.215765 10.236601 9.862963 32 H 1.080589 3.137197 4.464566 4.892083 5.500258 33 H 3.150964 1.079889 2.879936 4.054641 4.431515 34 H 5.195460 5.483886 4.174852 2.766728 2.218490 35 H 7.452591 6.918507 6.345355 5.378033 3.813730 36 H 5.973163 4.902603 2.750843 2.174912 2.208852 37 H 9.268203 9.315236 7.001960 5.728534 5.882084 38 H 11.217588 11.003693 8.618681 7.404148 7.349948 39 H 13.432571 13.013962 10.621406 9.482138 9.287104 40 H 12.407869 11.373678 9.223756 8.393308 7.924289 41 H 9.942425 8.981331 6.797527 5.919194 5.502591 42 H 4.148713 2.668301 1.085132 2.174788 2.907815 43 H 3.892983 3.180751 1.092708 2.117047 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411878 1.446121 0.000000 19 C 2.772645 2.378497 1.349031 0.000000 20 C 2.436814 2.723917 2.345356 1.333469 0.000000 21 C 2.638986 3.743041 4.083684 3.662326 2.647693 22 C 3.118499 4.179511 4.711703 4.634084 3.879976 23 C 4.785096 5.670698 6.420068 6.697629 6.157703 24 C 4.861934 5.630245 6.080758 6.236856 5.774355 25 C 6.107150 6.701690 6.966677 7.141419 6.828184 26 C 7.154760 7.721315 8.096256 8.395770 8.118046 27 C 8.359748 8.825040 9.067462 9.361532 9.174373 28 C 8.657939 9.038380 9.058921 9.245298 9.130388 29 C 7.822472 8.191608 8.070744 8.128254 8.011306 30 C 6.521093 6.991294 6.966933 7.000895 6.782327 31 C 10.017405 10.326152 10.263369 10.451563 10.405952 32 H 5.663493 6.312425 7.000380 6.629507 5.798360 33 H 5.513561 6.102907 5.986005 4.898917 3.914103 34 H 1.081342 2.108007 3.394881 3.853820 3.427200 35 H 3.307635 2.181817 1.088659 2.160212 3.324111 36 H 3.477835 4.397225 4.403835 3.725967 2.718615 37 H 5.620951 6.456396 7.292902 7.671631 7.171159 38 H 7.189779 7.816891 8.373329 8.753868 8.426054 39 H 9.206792 9.664251 9.977381 10.338798 10.161087 40 H 8.326604 8.617684 8.320188 8.282599 8.232027 41 H 5.995639 6.455284 6.288037 6.172398 5.937283 42 H 4.304681 5.236427 5.258277 4.251738 2.951539 43 H 4.680522 5.870296 6.284340 5.535444 4.205962 21 22 23 24 25 21 C 0.000000 22 C 1.477295 0.000000 23 C 3.890048 2.424745 0.000000 24 C 3.615458 2.219634 1.365237 0.000000 25 C 4.864296 3.588324 2.539039 1.474583 0.000000 26 C 6.102831 4.727181 3.023612 2.507567 1.399439 27 C 7.283187 5.975516 4.405985 3.776835 2.419854 28 C 7.447347 6.306964 5.211359 4.269105 2.794644 29 C 6.478544 5.512641 4.953625 3.762260 2.420059 30 C 5.120048 4.128595 3.772887 2.484442 1.398630 31 C 8.822956 7.722894 6.621423 5.702773 4.228323 32 H 6.331443 7.342462 9.050892 9.478796 10.911647 33 H 5.010663 6.458469 8.786990 8.609244 9.786016 34 H 2.952320 3.073047 4.321917 4.696868 6.031562 35 H 4.930426 5.374523 6.848333 6.426053 7.132781 36 H 1.084756 2.125578 4.475312 3.907882 4.939797 37 H 4.931713 3.482991 1.079533 2.208832 2.944548 38 H 6.307002 4.852665 2.724076 2.737087 2.160564 39 H 8.228588 6.869495 5.064264 4.650159 3.401998 40 H 6.932083 6.144225 5.894670 4.629254 3.402385 41 H 4.457908 3.726151 4.039143 2.673908 2.143539 42 H 2.759939 4.148495 6.475201 6.207031 7.351441 43 H 3.058114 4.073783 6.035793 6.087839 7.361696 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406282 1.398512 0.000000 29 C 2.783520 2.421109 1.397463 0.000000 30 C 2.409047 2.783325 2.406123 1.384276 0.000000 31 C 3.716902 2.452466 1.433680 2.452534 3.717608 32 H 11.926103 13.247639 13.643664 12.776290 11.401873 33 H 11.074117 12.194462 12.175037 11.023318 9.775573 34 H 6.936822 8.213808 8.682480 7.986686 6.666564 35 H 8.197723 9.056163 8.980530 8.024537 7.046702 36 H 6.270715 7.329771 7.304830 6.205627 4.916466 37 H 2.911652 4.247226 5.289106 5.314832 4.316033 38 H 1.083651 2.128535 3.381990 3.867096 3.397535 39 H 2.144388 1.083715 2.155265 3.402940 3.867036 40 H 3.867365 3.403065 2.154166 1.083850 2.145713 41 H 3.387022 3.865793 3.390327 2.143747 1.082516 42 H 8.631952 9.740301 9.747632 8.640796 7.374763 43 H 8.487845 9.693714 9.917489 8.980591 7.666690 31 32 33 34 35 31 C 0.000000 32 H 15.054332 0.000000 33 H 13.461827 4.166410 0.000000 34 H 10.072766 5.610038 6.085746 0.000000 35 H 10.099325 8.022352 6.978616 4.187791 0.000000 36 H 8.618900 6.900805 4.882201 3.961365 5.185183 37 H 6.628377 9.737042 9.759619 5.032172 7.666013 38 H 4.579105 11.772836 11.295719 6.812225 8.525466 39 H 2.673609 14.052470 13.176734 8.981249 9.941007 40 H 2.673770 13.255148 11.196344 8.610027 8.218526 41 H 4.593537 10.782898 8.885327 6.287713 6.417705 42 H 11.050169 5.198667 2.576494 4.789662 6.249065 43 H 11.272938 4.796790 3.545898 4.768877 7.314009 36 37 38 39 40 36 H 0.000000 37 H 5.545750 0.000000 38 H 6.634084 2.243042 0.000000 39 H 8.333350 4.693580 2.450806 0.000000 40 H 6.514223 6.336642 4.950921 4.297965 0.000000 41 H 4.097740 4.789956 4.289936 4.949508 2.475360 42 H 2.495236 7.476682 8.882317 10.717239 8.887286 43 H 3.194519 6.906374 8.551629 10.578302 9.394775 41 42 43 41 H 0.000000 42 H 6.536256 0.000000 43 H 7.010312 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202179 0.0637648 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4142653243 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000218 -0.000162 0.000109 Rot= 1.000000 0.000003 -0.000001 -0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1737. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 2328 1822. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1737. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 2465 2408. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 A.U. after 5 cycles NFock= 5 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 -0.000001295 0.000000071 -0.000000655 2 9 0.000000268 0.000001493 -0.000000535 3 9 0.000001072 0.000000339 0.000000870 4 8 -0.000000921 -0.000000233 0.000000208 5 1 -0.000000145 0.000000178 -0.000000210 6 7 0.000000827 -0.000000161 -0.000000325 7 7 0.000000615 -0.000000043 -0.000000548 8 7 0.000000218 0.000000145 0.000000128 9 7 -0.000000691 -0.000000624 -0.000000177 10 7 0.000000536 -0.000003169 -0.000005169 11 6 -0.000000242 -0.000000569 0.000000710 12 6 0.000001338 -0.000000990 0.000002009 13 6 -0.000000418 -0.000001086 0.000000764 14 6 0.000000136 0.000001415 -0.000000563 15 6 0.000000208 -0.000001042 -0.000000771 16 6 0.000000279 0.000001166 0.000000039 17 6 0.000001168 0.000002434 -0.000000265 18 6 0.000001358 0.000000068 0.000000470 19 6 0.000001396 0.000000752 0.000000076 20 6 0.000001293 0.000001313 0.000000265 21 6 0.000000266 -0.000001328 0.000001984 22 6 0.000000058 0.000000124 -0.000000313 23 6 -0.000000742 0.000000552 -0.000000741 24 6 -0.000000691 0.000000095 -0.000000095 25 6 -0.000000697 0.000000079 -0.000000137 26 6 -0.000000850 0.000000271 -0.000000909 27 6 -0.000000885 0.000000495 -0.000000619 28 6 -0.000001169 -0.000001274 -0.000000069 29 6 -0.000000387 -0.000000591 0.000000340 30 6 -0.000000411 -0.000001332 -0.000000259 31 6 -0.000001592 0.000002756 0.000005281 32 1 0.000000350 0.000000498 -0.000000407 33 1 0.000001098 -0.000000396 0.000000611 34 1 -0.000000126 0.000000683 -0.000000508 35 1 0.000001746 0.000001985 0.000000175 36 1 0.000000442 -0.000000237 0.000000070 37 1 -0.000001613 -0.000000109 -0.000000812 38 1 -0.000001599 -0.000000281 -0.000000816 39 1 -0.000001551 -0.000000198 -0.000000566 40 1 0.000000117 -0.000000622 0.000000388 41 1 0.000000197 -0.000000342 0.000000125 42 1 0.000000666 -0.000000952 0.000000697 43 1 0.000000374 -0.000001330 0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005281 RMS 0.000001103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005815 RMS 0.000000454 Search for a local minimum. Step number 28 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= 2.18D-11 DEPred=-1.05D-10 R=-2.07D-01 Trust test=-2.07D-01 RLast= 6.02D-04 DXMaxT set to 1.50D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00062 0.00210 0.00282 0.00487 0.01050 Eigenvalues --- 0.01253 0.01480 0.01528 0.01591 0.01804 Eigenvalues --- 0.01855 0.01897 0.01927 0.02040 0.02096 Eigenvalues --- 0.02119 0.02170 0.02178 0.02206 0.02212 Eigenvalues --- 0.02228 0.02235 0.02242 0.02279 0.02395 Eigenvalues --- 0.02421 0.02464 0.02531 0.02569 0.02609 Eigenvalues --- 0.02874 0.03554 0.04200 0.04736 0.05387 Eigenvalues --- 0.05707 0.05721 0.05933 0.06562 0.07220 Eigenvalues --- 0.08485 0.08792 0.09327 0.10134 0.12460 Eigenvalues --- 0.13062 0.14692 0.15749 0.15869 0.15973 Eigenvalues --- 0.16000 0.16003 0.16011 0.16054 0.16116 Eigenvalues --- 0.16558 0.17865 0.19193 0.20128 0.21168 Eigenvalues --- 0.21952 0.22152 0.22876 0.22942 0.23882 Eigenvalues --- 0.23977 0.24158 0.24383 0.24454 0.24999 Eigenvalues --- 0.25060 0.25778 0.26014 0.26333 0.27754 Eigenvalues --- 0.29326 0.29982 0.30591 0.31673 0.32493 Eigenvalues --- 0.33172 0.33585 0.34446 0.34997 0.35083 Eigenvalues --- 0.35283 0.35329 0.35364 0.35411 0.35476 Eigenvalues --- 0.35482 0.35613 0.35720 0.35833 0.35852 Eigenvalues --- 0.35984 0.36219 0.36648 0.40432 0.42193 Eigenvalues --- 0.42758 0.43373 0.44840 0.46050 0.46600 Eigenvalues --- 0.46946 0.47751 0.48200 0.49406 0.49941 Eigenvalues --- 0.50377 0.51234 0.51892 0.52021 0.53286 Eigenvalues --- 0.54708 0.56397 0.56410 0.58739 0.61073 Eigenvalues --- 0.64978 0.67544 1.44800 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-7.03870111D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48579 0.51421 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008433 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 3.29530 -0.00000 -0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 0.00000 0.00000 -0.00000 0.00000 2.54103 R4 2.55793 -0.00000 -0.00000 0.00000 -0.00000 2.55793 R5 1.85483 0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60608 0.00000 0.00000 -0.00000 0.00000 2.60609 R7 2.55824 0.00000 -0.00000 0.00000 0.00000 2.55824 R8 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R9 2.56053 0.00000 0.00000 -0.00000 0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 -0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 -0.00000 -0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 -0.00001 -0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 0.00000 -0.00000 0.00000 0.00000 2.06492 R21 2.96315 0.00000 -0.00000 -0.00000 -0.00000 2.96315 R22 2.77290 0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 -0.00000 -0.00000 0.00000 -0.00000 2.79373 R24 2.77552 0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98650 0.00000 0.00000 0.00000 0.00001 2.98651 R26 2.54025 -0.00000 0.00000 -0.00000 0.00000 2.54025 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73277 -0.00000 -0.00000 0.00000 -0.00000 2.73277 R29 2.54930 -0.00000 0.00000 -0.00000 0.00000 2.54930 R30 2.05727 0.00000 0.00000 -0.00000 0.00000 2.05727 R31 2.51989 -0.00000 -0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 0.00000 0.00000 -0.00000 0.00000 2.04793 R43 2.64082 -0.00000 -0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 0.00000 0.00000 -0.00000 0.00000 2.70926 R45 2.61590 0.00000 -0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.86980 -0.00000 -0.00000 0.00000 -0.00000 1.86980 A3 1.79679 -0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79617 0.00000 -0.00000 -0.00000 -0.00000 1.79617 A5 1.90787 -0.00000 0.00000 0.00000 0.00000 1.90787 A6 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 -0.00000 -0.00000 0.00000 -0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99788 -0.00000 -0.00000 0.00000 0.00000 1.99788 A10 2.15942 -0.00000 -0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 0.00000 -0.00000 0.00000 0.00000 1.92604 A13 2.21201 -0.00000 -0.00000 0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93104 0.00000 -0.00000 0.00000 -0.00000 1.93104 A16 1.88966 -0.00000 -0.00000 0.00000 0.00000 1.88966 A17 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A18 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A19 1.87387 0.00000 0.00000 0.00000 0.00000 1.87388 A20 1.90505 0.00000 -0.00000 0.00000 -0.00000 1.90505 A21 1.97115 -0.00000 -0.00000 -0.00000 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0.00000 2.12018 A59 2.08866 -0.00000 0.00000 -0.00000 0.00000 2.08866 A60 2.07434 -0.00000 0.00000 -0.00000 -0.00000 2.07434 A61 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A62 2.10157 -0.00000 -0.00000 0.00000 -0.00000 2.10157 A63 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 -0.00000 -0.00000 -0.00000 -0.00000 2.09876 A66 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A67 2.09400 -0.00000 -0.00000 -0.00000 -0.00000 2.09400 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09528 -0.00000 -0.00000 0.00000 0.00000 2.09528 A70 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A72 2.09932 -0.00000 -0.00000 0.00000 -0.00000 2.09932 A73 2.10883 0.00000 -0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 0.00000 -0.00000 0.00000 2.07645 A75 2.09790 -0.00000 -0.00000 -0.00000 -0.00000 2.09790 A76 3.14157 -0.00000 -0.00000 -0.00000 -0.00001 3.14156 A77 3.14184 -0.00000 -0.00000 -0.00000 -0.00000 3.14184 D1 0.00920 -0.00000 -0.00000 -0.00000 -0.00000 0.00920 D2 3.12517 -0.00000 0.00000 -0.00000 0.00000 3.12517 D3 -0.00783 0.00000 -0.00000 0.00000 0.00000 -0.00783 D4 3.14006 0.00000 -0.00001 -0.00000 -0.00001 3.14005 D5 -0.81326 -0.00000 -0.00001 0.00001 -0.00000 -0.81326 D6 1.73348 0.00000 -0.00001 0.00001 -0.00000 1.73348 D7 2.95447 0.00000 -0.00001 0.00001 0.00000 2.95447 D8 -0.00820 -0.00000 -0.00000 0.00000 0.00000 -0.00820 D9 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D10 0.00769 -0.00000 -0.00000 -0.00000 -0.00000 0.00769 D11 -3.13189 0.00000 0.00000 0.00000 0.00001 -3.13189 D12 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D13 3.12649 -0.00000 -0.00000 0.00000 0.00000 3.12650 D14 0.00524 0.00000 0.00000 -0.00000 0.00000 0.00525 D15 -3.13693 0.00000 0.00000 -0.00000 0.00000 -3.13693 D16 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D17 3.13461 -0.00000 -0.00000 -0.00000 -0.00000 3.13461 D18 -3.12953 0.00000 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0.00001 -0.00000 0.00001 -0.92345 D37 2.85991 0.00000 0.00001 -0.00000 0.00001 2.85992 D38 1.55137 -0.00000 0.00001 -0.00000 0.00000 1.55137 D39 -0.03814 -0.00000 -0.00001 0.00001 -0.00000 -0.03814 D40 -2.56367 -0.00000 -0.00001 -0.00000 -0.00001 -2.56368 D41 2.45032 0.00000 -0.00001 0.00001 -0.00001 2.45032 D42 -0.07521 -0.00000 -0.00001 -0.00000 -0.00001 -0.07522 D43 0.10053 -0.00000 0.00001 -0.00001 -0.00000 0.10053 D44 2.67383 0.00000 0.00001 0.00000 0.00001 2.67384 D45 -2.36174 0.00000 0.00001 -0.00001 0.00000 -2.36174 D46 0.21155 0.00000 0.00001 0.00000 0.00001 0.21157 D47 -2.85261 -0.00000 0.00000 -0.00001 -0.00001 -2.85262 D48 0.30342 -0.00000 0.00000 -0.00001 -0.00001 0.30341 D49 -0.25728 0.00000 0.00000 -0.00000 -0.00000 -0.25728 D50 2.89876 0.00000 0.00000 -0.00000 -0.00000 2.89876 D51 2.32187 -0.00000 0.00000 -0.00001 -0.00001 2.32186 D52 -0.80528 -0.00000 0.00000 -0.00001 -0.00001 -0.80529 D53 0.03045 -0.00000 -0.00001 0.00001 0.00000 0.03045 D54 3.04215 0.00000 -0.00000 0.00001 0.00001 3.04215 D55 -2.52105 -0.00000 -0.00001 -0.00000 -0.00001 -2.52106 D56 0.49065 -0.00000 -0.00000 0.00000 -0.00000 0.49064 D57 1.19108 -0.00000 -0.00001 0.00001 -0.00000 1.19108 D58 -2.08041 0.00000 -0.00001 0.00001 0.00000 -2.08040 D59 -0.21496 -0.00000 -0.00000 0.00000 0.00000 -0.21496 D60 -2.56676 -0.00000 -0.00000 0.00000 0.00000 -2.56676 D61 2.31335 -0.00000 0.00000 -0.00001 -0.00001 2.31334 D62 -0.03846 -0.00000 -0.00000 -0.00000 -0.00000 -0.03846 D63 3.13311 0.00000 -0.00000 0.00000 0.00000 3.13311 D64 -0.20402 -0.00000 -0.00000 0.00000 -0.00000 -0.20402 D65 -0.02306 -0.00000 -0.00000 0.00000 0.00000 -0.02306 D66 2.92299 -0.00000 -0.00000 0.00000 0.00000 2.92299 D67 -2.84909 0.00000 0.00000 0.00000 0.00000 -2.84909 D68 0.46851 -0.00000 -0.00000 0.00000 0.00000 0.46852 D69 0.48411 0.00000 0.00000 0.00000 0.00000 0.48412 D70 -2.48147 0.00000 0.00000 0.00000 0.00000 -2.48146 D71 -0.25694 -0.00000 -0.00000 -0.00000 -0.00001 -0.25695 D72 2.69626 0.00000 -0.00000 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0.00023 D91 0.00008 -0.00000 0.00001 0.00000 0.00001 0.00009 D92 -3.14137 0.00000 0.00002 0.00000 0.00002 -3.14135 D93 -3.14142 -0.00000 -0.00001 -0.00000 -0.00001 -3.14143 D94 0.00010 0.00000 -0.00001 -0.00000 -0.00001 0.00010 D95 0.00016 -0.00000 -0.00001 -0.00000 -0.00001 0.00015 D96 -3.14150 0.00000 -0.00001 -0.00000 -0.00001 -3.14151 D97 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14123 -0.00000 -0.00001 -0.00000 -0.00001 3.14122 D100 -0.00024 0.00000 -0.00001 -0.00000 -0.00001 -0.00025 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14128 0.00000 0.00000 -0.00000 0.00000 -3.14128 D103 -3.14159 -0.00000 -0.00001 -0.00000 -0.00001 3.14159 D104 0.00020 -0.00000 -0.00000 -0.00000 -0.00000 0.00020 D105 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 -0.00000 -0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 -0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000474 0.000006 NO RMS Displacement 0.000084 0.000004 NO Predicted change in Energy=-8.350121D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733196 5.276130 7.319191 2 9 0 -1.124121 7.878260 3.771759 3 9 0 3.834239 9.718501 3.961287 4 8 0 3.139172 5.677385 4.877627 5 1 0 3.376279 5.429707 3.957927 6 7 0 5.318399 7.406729 0.969509 7 7 0 4.494903 6.002106 2.518948 8 7 0 4.996981 7.113151 3.110090 9 7 0 2.017015 7.547526 8.471831 10 7 0 -0.448283 9.374267 15.437649 11 6 0 4.707986 6.228385 1.237048 12 6 0 5.478169 7.936526 2.169357 13 6 0 4.934099 7.260031 4.554938 14 6 0 3.530490 6.987242 5.059305 15 6 0 2.380835 8.044485 4.920564 16 6 0 1.044647 7.520205 4.566548 17 6 0 0.090939 8.347722 4.105413 18 6 0 0.283524 9.778245 4.193596 19 6 0 1.558983 10.217524 4.182494 20 6 0 2.589612 9.395831 4.384394 21 6 0 3.039681 7.615088 6.291397 22 6 0 2.290591 6.927858 7.363300 23 6 0 1.090175 5.482075 8.895651 24 6 0 1.333278 6.743650 9.357390 25 6 0 0.942628 7.293547 10.668649 26 6 0 0.246513 6.522491 11.606372 27 6 0 -0.113347 7.052196 12.832525 28 6 0 0.221035 8.374218 13.142814 29 6 0 0.916162 9.154765 12.215211 30 6 0 1.270894 8.614300 10.991166 31 6 0 -0.149392 8.927588 14.412462 32 1 0 4.413031 5.519311 0.476858 33 1 0 5.925091 8.892361 2.399140 34 1 0 0.837724 6.466640 4.694937 35 1 0 -0.579346 10.398482 4.430114 36 1 0 3.646750 8.420254 6.691237 37 1 0 0.580648 4.667213 9.387356 38 1 0 -0.020476 5.496276 11.382990 39 1 0 -0.652405 6.446782 13.551781 40 1 0 1.175148 10.179309 12.455976 41 1 0 1.809279 9.212539 10.267223 42 1 0 5.278831 8.256607 4.810879 43 1 0 5.595444 6.522489 5.016096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245914 0.000000 3 F 5.951853 5.292234 0.000000 4 O 2.845875 4.923664 4.201597 0.000000 5 H 3.744516 5.126761 4.313176 0.981536 0.000000 6 N 7.596814 7.041379 4.061742 4.797192 4.075671 7 N 5.585373 6.054992 4.040842 2.739857 1.910398 8 N 5.634134 6.204119 2.977306 2.938889 2.485858 9 N 2.562883 5.662756 5.325453 4.204161 5.167987 10 N 9.352162 11.780822 12.254198 11.749503 12.726776 11 C 6.837297 6.569652 4.512851 4.002325 3.132813 12 C 6.900965 6.794213 3.014789 4.231945 3.728414 13 C 4.671481 6.139838 2.757932 2.414676 2.476552 14 C 3.356375 4.910916 2.959338 1.379081 1.913826 15 C 3.719763 3.692168 2.415558 2.485977 2.958825 16 C 3.617598 2.337402 3.602869 2.807097 3.190158 17 C 4.739204 1.344653 3.988997 4.125377 4.396592 18 C 5.669209 2.401948 3.558808 5.043777 5.341391 19 C 5.855475 3.583281 2.339818 4.857270 5.126030 20 C 5.130147 4.058345 1.353599 3.791060 4.065816 21 C 2.869492 4.873919 3.238068 2.400696 3.214697 22 C 1.743800 5.046057 4.663071 2.909010 3.875531 23 C 1.714968 6.074461 7.058692 4.514537 5.441519 24 C 2.543188 6.206886 6.649998 4.946357 5.920684 25 C 3.989215 7.223602 7.696137 6.400993 7.377692 26 C 4.705696 8.068328 9.029595 7.372767 8.335966 27 C 6.079555 9.154317 10.069334 8.703412 9.673078 28 C 6.767523 9.480089 9.958051 9.170700 10.148293 29 C 6.299394 8.779755 8.772698 8.418674 9.386744 30 C 4.984025 7.641838 7.563677 7.035005 8.002546 31 C 8.197059 10.736654 11.212578 10.596770 11.574230 32 H 7.352426 6.861565 5.487207 4.584155 3.633281 33 H 7.406484 7.252853 2.737603 4.923446 4.573427 34 H 3.017597 2.587231 4.482404 2.439870 2.839485 35 H 6.319264 2.661152 4.490201 6.026309 6.368567 36 H 3.733836 5.619459 3.028733 3.327183 4.060482 37 H 2.444679 6.689693 8.095899 5.282437 6.154319 38 H 4.431512 8.051256 9.368441 7.234357 8.165411 39 H 6.775449 9.895478 11.082044 9.497840 10.454988 40 H 7.123141 9.273461 8.913072 9.030840 9.981008 41 H 4.918536 7.250944 6.642386 6.581312 7.521471 42 H 5.267485 6.497747 2.223913 3.351863 3.512634 43 H 4.666328 6.966997 3.798546 2.601278 2.690462 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197792 6.630616 6.149565 0.000000 10 N 15.698818 14.237253 13.665001 7.611655 0.000000 11 C 1.353764 1.319044 2.091558 7.830936 15.431810 12 C 1.321305 2.197955 1.339577 7.200840 14.602654 13 C 3.608948 2.433212 1.453655 4.892248 12.323693 14 C 4.483193 2.890328 2.442517 3.774899 11.368313 15 C 4.964559 3.795834 3.315029 3.604280 10.971841 16 C 5.587175 4.289703 4.231774 4.024610 11.128666 17 C 6.168119 5.235807 5.155975 4.838976 11.391406 18 C 6.431857 5.899100 5.522083 5.126831 11.275082 19 C 5.688325 5.399699 4.754683 5.073174 11.463800 20 C 4.802524 4.315945 3.553857 4.522305 11.463146 21 C 5.792967 4.353247 3.768778 2.409295 9.945577 22 C 7.090663 5.402199 5.044668 1.299105 8.870257 23 C 9.187268 7.247409 7.169119 2.303202 7.766192 24 C 9.310070 7.570340 7.251759 1.377653 6.860295 25 C 10.641123 8.983546 8.579169 2.458622 5.385850 26 C 11.817308 10.044944 9.752059 3.743090 4.826390 27 C 13.052230 11.344978 10.983848 4.878467 3.505833 28 C 13.232857 11.694417 11.182822 5.072183 2.591206 29 C 12.202505 10.805746 10.184523 4.219951 3.506280 30 C 10.875392 9.433784 8.845821 2.835799 4.827455 31 C 14.591872 13.098991 12.550735 6.472169 1.157526 32 H 2.150522 2.099983 3.132928 8.589188 16.196244 33 H 2.149191 3.226975 2.128950 7.345694 14.520841 34 H 5.902460 4.280850 4.497682 4.101704 11.203301 35 H 7.463897 6.980592 6.605398 5.586100 11.055858 36 H 6.046471 4.896407 4.044287 2.566750 9.704594 37 H 10.040487 8.017378 8.055475 3.346272 7.734410 38 H 11.857235 9.960711 9.809692 4.102907 5.626907 39 H 13.960142 12.182607 11.890691 5.843230 3.488313 40 H 12.521687 11.278932 10.552408 4.848549 3.489125 41 H 10.100612 8.806544 8.111315 2.457408 5.644116 42 H 3.934461 3.309118 2.068723 4.954272 12.123416 43 H 4.151325 2.778081 2.083242 5.079170 12.380147 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070874 3.611979 1.516218 0.000000 15 C 4.720397 4.144186 2.695961 1.568030 0.000000 16 C 5.116095 5.057269 3.898161 2.589648 1.478376 17 C 5.834058 5.739307 4.984108 3.819860 2.449500 18 C 6.396762 5.871441 5.300926 4.368288 2.816580 19 C 5.874105 4.961421 4.502986 3.884631 2.437680 20 C 4.942268 3.921699 3.176058 2.672462 1.468741 21 C 5.500240 4.800080 2.594258 1.467357 1.580393 22 C 6.622993 6.176982 3.871094 2.617111 2.687370 23 C 8.502926 8.397729 6.064542 4.789386 4.902353 24 C 8.808752 8.382774 6.024625 4.833282 4.740778 25 C 10.211151 9.655181 7.301399 6.185111 5.972673 26 C 11.292216 10.882416 8.499421 7.339250 7.181353 27 C 12.584873 12.072707 9.697337 8.585145 8.354921 28 C 12.902892 12.175623 9.859310 8.844168 8.507576 29 C 11.977550 11.100234 8.855146 7.920849 7.522623 30 C 10.613625 9.797187 7.528490 6.552868 6.197489 31 C 14.299348 13.510931 11.215765 10.236601 9.862963 32 H 1.080589 3.137197 4.464567 4.892088 5.500260 33 H 3.150964 1.079889 2.879936 4.054635 4.431503 34 H 5.195450 5.483872 4.174848 2.766728 2.218490 35 H 7.452601 6.918507 6.345354 5.378028 3.813727 36 H 5.973165 4.902600 2.750847 2.174912 2.208851 37 H 9.268209 9.315236 7.001964 5.728536 5.882081 38 H 11.217598 11.003679 8.618639 7.404143 7.350008 39 H 13.432578 13.013949 10.621374 9.482134 9.287148 40 H 12.407864 11.373680 9.223790 8.393310 7.924240 41 H 9.942422 8.981336 6.797572 5.919200 5.502526 42 H 4.148714 2.668300 1.085132 2.174787 2.907818 43 H 3.892979 3.180750 1.092709 2.117049 3.557992 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411876 1.446120 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436815 2.723918 2.345355 1.333469 0.000000 21 C 2.638990 3.743041 4.083678 3.662323 2.647691 22 C 3.118505 4.179511 4.711693 4.634078 3.879972 23 C 4.785100 5.670695 6.420053 6.697619 6.157697 24 C 4.861946 5.630251 6.080751 6.236850 5.774351 25 C 6.107161 6.701696 6.966668 7.141410 6.828178 26 C 7.154829 7.721403 8.096330 8.395821 8.118077 27 C 8.359806 8.825112 9.067522 9.361572 9.174395 28 C 8.657945 9.038376 9.058902 9.245280 9.130376 29 C 7.822425 8.191528 8.070642 8.128174 8.011257 30 C 6.521039 6.991206 6.966824 7.000810 6.782275 31 C 10.017408 10.326144 10.263345 10.451541 10.405937 32 H 5.663493 6.312432 7.000393 6.629520 5.798371 33 H 5.513547 6.102894 5.985995 4.898908 3.914094 34 H 1.081342 2.108007 3.394880 3.853821 3.427202 35 H 3.307634 2.181818 1.088659 2.160211 3.324108 36 H 3.477834 4.397219 4.403821 3.725955 2.718605 37 H 5.620947 6.456383 7.292879 7.671615 7.171150 38 H 7.189900 7.817051 8.373474 8.753972 8.426117 39 H 9.206880 9.664368 9.977487 10.338872 10.161130 40 H 8.326520 8.617547 8.320022 8.282469 8.231949 41 H 5.995528 6.455115 6.287838 6.172242 5.937187 42 H 4.304684 5.236431 5.258281 4.251745 2.951545 43 H 4.680522 5.870297 6.284342 5.535449 4.205967 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365237 0.000000 25 C 4.864293 3.588324 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507567 1.399439 27 C 7.283185 5.975517 4.405987 3.776836 2.419854 28 C 7.447345 6.306965 5.211362 4.269107 2.794645 29 C 6.478542 5.512641 4.953626 3.762260 2.420059 30 C 5.120045 4.128594 3.772887 2.484441 1.398630 31 C 8.822954 7.722896 6.621426 5.702775 4.228325 32 H 6.331449 7.342468 9.050903 9.478805 10.911655 33 H 5.010657 6.458463 8.786985 8.609236 9.786006 34 H 2.952327 3.073061 4.321932 4.696890 6.031585 35 H 4.930416 5.374509 6.848311 6.426039 7.132765 36 H 1.084756 2.125578 4.475311 3.907880 4.939792 37 H 4.931711 3.482991 1.079533 2.208833 2.944550 38 H 6.307000 4.852666 2.724079 2.737088 2.160564 39 H 8.228585 6.869495 5.064266 4.650160 3.401998 40 H 6.932080 6.144224 5.894670 4.629254 3.402385 41 H 4.457906 3.726151 4.039143 2.673908 2.143539 42 H 2.759941 4.148494 6.475201 6.207027 7.351436 43 H 3.058119 4.073787 6.035798 6.087841 7.361697 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398512 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452467 1.433680 2.452534 3.717609 32 H 11.926120 13.247654 13.643672 12.776289 11.401872 33 H 11.074099 12.194444 12.175026 11.023315 9.775571 34 H 6.936901 8.213875 8.682499 7.986657 6.666527 35 H 8.197806 9.056229 8.980500 8.024406 7.046566 36 H 6.270699 7.329756 7.304826 6.205635 4.916476 37 H 2.911656 4.247230 5.289109 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083715 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631924 9.740277 9.747629 8.640816 7.374785 43 H 8.487803 9.693681 9.917496 8.980636 7.666739 31 32 33 34 35 31 C 0.000000 32 H 15.054339 0.000000 33 H 13.461815 4.166409 0.000000 34 H 10.072782 5.610031 6.085730 0.000000 35 H 10.099289 8.022367 6.978606 4.187791 0.000000 36 H 8.618897 6.900810 4.882194 3.961370 5.185166 37 H 6.628382 9.737053 9.759616 5.032178 7.665981 38 H 4.579106 11.772861 11.295695 6.812354 8.525634 39 H 2.673610 14.052490 13.176711 8.981346 9.941131 40 H 2.673770 13.255140 11.196345 8.609964 8.218317 41 H 4.593538 10.782890 8.885334 6.287627 6.417463 42 H 11.050167 5.198668 2.576494 4.789662 6.249068 43 H 11.272947 4.796785 3.545902 4.768875 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634059 2.243046 0.000000 39 H 8.333330 4.693584 2.450806 0.000000 40 H 6.514238 6.336644 4.950920 4.297964 0.000000 41 H 4.097766 4.789957 4.289936 4.949507 2.475359 42 H 2.495239 7.476685 8.882271 10.717201 8.887322 43 H 3.194530 6.906384 8.551551 10.578245 9.394848 41 42 43 41 H 0.000000 42 H 6.536305 0.000000 43 H 7.010403 1.774690 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202177 0.0637649 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4143268758 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000111 0.000083 -0.000055 Rot= 1.000000 -0.000002 0.000001 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2673. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3308 1211. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2673. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3308 319. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000960 0.000000279 -0.000000489 2 9 0.000000389 0.000001759 -0.000000562 3 9 0.000001130 -0.000000015 0.000000729 4 8 -0.000000815 0.000000082 0.000000100 5 1 -0.000000216 -0.000000036 -0.000000315 6 7 0.000000782 -0.000000302 0.000000344 7 7 0.000000362 -0.000000119 -0.000000240 8 7 0.000000497 -0.000000053 0.000000295 9 7 -0.000000396 -0.000000396 -0.000000237 10 7 -0.000000247 -0.000001435 -0.000001703 11 6 0.000000062 -0.000000264 0.000000079 12 6 0.000001049 -0.000000455 0.000001257 13 6 -0.000000010 -0.000000732 0.000000641 14 6 -0.000000032 0.000000278 -0.000000139 15 6 0.000000483 0.000000047 -0.000000389 16 6 0.000000328 0.000000836 -0.000000061 17 6 0.000000994 0.000001940 -0.000000061 18 6 0.000001223 0.000000682 0.000000143 19 6 0.000001446 0.000000809 0.000000318 20 6 0.000001314 0.000000617 0.000000426 21 6 0.000000341 -0.000000762 0.000000942 22 6 -0.000000307 0.000000099 -0.000000305 23 6 -0.000001100 0.000000066 -0.000000453 24 6 -0.000000800 -0.000000111 -0.000000276 25 6 -0.000000738 -0.000000180 -0.000000210 26 6 -0.000001143 -0.000000038 -0.000000509 27 6 -0.000001014 -0.000000013 -0.000000625 28 6 -0.000000811 -0.000000701 -0.000000141 29 6 -0.000000294 -0.000000624 0.000000128 30 6 -0.000000249 -0.000000525 0.000000020 31 6 -0.000000985 0.000000601 0.000001560 32 1 0.000000249 0.000000389 -0.000000178 33 1 0.000001207 -0.000000602 0.000000719 34 1 -0.000000071 0.000000892 -0.000000454 35 1 0.000001597 0.000001761 0.000000121 36 1 0.000000468 -0.000000495 0.000000217 37 1 -0.000001580 0.000000040 -0.000000792 38 1 -0.000001590 -0.000000084 -0.000000775 39 1 -0.000001550 -0.000000194 -0.000000654 40 1 0.000000171 -0.000000613 0.000000333 41 1 0.000000134 -0.000000434 0.000000258 42 1 0.000000688 -0.000000922 0.000000637 43 1 -0.000000008 -0.000001072 0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001940 RMS 0.000000722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001874 RMS 0.000000163 Search for a local minimum. Step number 29 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 29 DE= -1.20D-10 DEPred=-8.35D-11 R= 1.44D+00 Trust test= 1.44D+00 RLast= 3.15D-04 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00048 0.00199 0.00289 0.00473 0.01038 Eigenvalues --- 0.01263 0.01479 0.01533 0.01566 0.01804 Eigenvalues --- 0.01854 0.01898 0.01927 0.02047 0.02097 Eigenvalues --- 0.02119 0.02170 0.02178 0.02206 0.02212 Eigenvalues --- 0.02231 0.02235 0.02243 0.02256 0.02374 Eigenvalues --- 0.02422 0.02467 0.02530 0.02574 0.02611 Eigenvalues --- 0.02838 0.03552 0.04354 0.04818 0.05346 Eigenvalues --- 0.05696 0.05755 0.05958 0.06530 0.07271 Eigenvalues --- 0.08483 0.08647 0.09259 0.10047 0.12420 Eigenvalues --- 0.13003 0.15047 0.15747 0.15874 0.15967 Eigenvalues --- 0.16000 0.16003 0.16011 0.16022 0.16137 Eigenvalues --- 0.16471 0.17816 0.19294 0.20517 0.21166 Eigenvalues --- 0.21997 0.22323 0.22861 0.22955 0.23908 Eigenvalues --- 0.24002 0.24192 0.24306 0.24406 0.24989 Eigenvalues --- 0.25058 0.25756 0.25943 0.26358 0.27945 Eigenvalues --- 0.29147 0.30040 0.30557 0.31628 0.32501 Eigenvalues --- 0.33226 0.33749 0.34390 0.35003 0.35083 Eigenvalues --- 0.35277 0.35327 0.35378 0.35413 0.35476 Eigenvalues --- 0.35490 0.35609 0.35738 0.35835 0.35941 Eigenvalues --- 0.35993 0.36398 0.36719 0.40432 0.42203 Eigenvalues --- 0.42756 0.43972 0.44423 0.46053 0.46288 Eigenvalues --- 0.46937 0.47829 0.48251 0.49186 0.49899 Eigenvalues --- 0.50458 0.51024 0.51822 0.52331 0.53627 Eigenvalues --- 0.54810 0.56414 0.56869 0.58743 0.61034 Eigenvalues --- 0.64991 0.68415 1.39846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.04839934D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.82350737D-04 Quartic linear search produced a step of 0.09825. Iteration 1 RMS(Cart)= 0.00002388 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 0.00000 -0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R4 2.55793 -0.00000 -0.00000 0.00000 0.00000 2.55793 R5 1.85483 0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60609 0.00000 0.00000 -0.00000 -0.00000 2.60608 R7 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 -0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 -0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 0.00000 -0.00000 0.00000 0.00000 2.60339 R15 2.18741 -0.00000 -0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96315 0.00000 -0.00000 0.00000 0.00000 2.96315 R22 2.77290 -0.00000 0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 0.00000 -0.00000 0.00000 -0.00000 2.79373 R24 2.77552 0.00000 0.00000 -0.00000 0.00000 2.77552 R25 2.98651 0.00000 0.00000 -0.00000 0.00000 2.98651 R26 2.54025 0.00000 0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 -0.00000 -0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 -0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 0.00000 0.00000 0.00000 0.00000 2.05727 R31 2.51989 -0.00000 -0.00000 0.00000 0.00000 2.51989 R32 2.79168 -0.00000 -0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 -0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 -0.00000 -0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 -0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64280 -0.00000 -0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 -0.00000 -0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 0.00000 0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55365 0.00000 -0.00000 0.00000 -0.00000 1.55365 A2 1.86980 0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79679 0.00000 -0.00000 0.00000 0.00000 1.79679 A4 1.79617 0.00000 -0.00000 0.00000 0.00000 1.79617 A5 1.90787 -0.00000 0.00000 -0.00000 -0.00000 1.90787 A6 2.09492 0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 -0.00000 -0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99788 -0.00000 0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 -0.00000 -0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 -0.00000 -0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93104 0.00000 -0.00000 0.00000 0.00000 1.93104 A16 1.88966 -0.00000 0.00000 0.00000 0.00000 1.88966 A17 1.90191 -0.00000 -0.00000 -0.00000 -0.00000 1.90191 A18 1.96153 -0.00000 -0.00000 -0.00000 -0.00000 1.96153 A19 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A20 1.90505 0.00000 -0.00000 -0.00000 -0.00000 1.90505 A21 1.97114 0.00000 -0.00000 0.00000 0.00000 1.97114 A22 2.00502 -0.00000 -0.00000 0.00000 0.00000 2.00502 A23 2.00656 -0.00000 -0.00000 0.00000 0.00000 2.00656 A24 2.12703 0.00000 0.00000 -0.00000 -0.00000 2.12703 A25 2.10828 -0.00000 0.00000 -0.00000 -0.00000 2.10828 A26 2.03169 -0.00000 0.00000 -0.00000 -0.00000 2.03168 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94695 -0.00000 0.00000 0.00000 0.00000 1.94695 A29 2.08076 -0.00000 0.00000 -0.00000 -0.00000 2.08076 A30 2.10293 0.00000 -0.00000 0.00000 0.00000 2.10293 A31 2.10026 0.00000 -0.00000 0.00000 0.00000 2.10026 A32 2.08294 -0.00000 0.00000 -0.00000 -0.00000 2.08294 A33 2.09989 0.00000 -0.00000 0.00000 0.00000 2.09989 A34 2.10749 -0.00000 -0.00000 -0.00000 -0.00000 2.10749 A35 2.07240 0.00000 0.00000 0.00000 0.00000 2.07240 A36 2.08697 0.00000 -0.00000 -0.00000 -0.00000 2.08697 A37 2.03479 0.00000 0.00000 0.00000 0.00000 2.03479 A38 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 A39 2.17201 -0.00000 -0.00000 -0.00000 -0.00000 2.17201 A40 2.12803 0.00000 -0.00000 -0.00000 -0.00000 2.12803 A41 2.05346 0.00000 0.00000 -0.00000 -0.00000 2.05346 A42 2.11350 -0.00000 0.00000 -0.00000 -0.00000 2.11350 A43 2.10873 -0.00000 -0.00000 0.00000 0.00000 2.10873 A44 2.18929 -0.00000 0.00000 -0.00000 -0.00000 2.18929 A45 2.02629 0.00000 -0.00000 0.00000 0.00000 2.02629 A46 2.14644 -0.00000 0.00000 -0.00000 -0.00000 2.14644 A47 1.92981 0.00000 -0.00000 0.00000 -0.00000 1.92981 A48 1.94080 0.00000 0.00000 0.00000 0.00000 1.94080 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19489 -0.00000 0.00000 -0.00000 -0.00000 2.19489 A51 2.09906 0.00000 -0.00000 0.00000 0.00000 2.09906 A52 1.93382 -0.00000 0.00000 0.00000 0.00000 1.93382 A53 2.10020 0.00000 -0.00000 -0.00000 -0.00000 2.10020 A54 2.24915 0.00000 0.00000 0.00000 0.00000 2.24915 A55 1.99344 -0.00000 -0.00000 -0.00000 -0.00000 1.99344 A56 2.07772 0.00000 -0.00000 0.00000 -0.00000 2.07772 A57 2.21202 -0.00000 0.00000 0.00000 0.00000 2.21202 A58 2.12018 -0.00000 0.00000 0.00000 0.00000 2.12018 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07434 -0.00000 -0.00000 -0.00000 -0.00000 2.07434 A61 2.10873 -0.00000 0.00000 -0.00000 0.00000 2.10873 A62 2.10157 0.00000 -0.00000 0.00000 0.00000 2.10157 A63 2.07288 0.00000 -0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 -0.00000 -0.00000 -0.00000 -0.00000 2.09876 A66 2.09413 -0.00000 -0.00000 0.00000 0.00000 2.09413 A67 2.09400 -0.00000 -0.00000 -0.00000 -0.00000 2.09400 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09528 -0.00000 0.00000 -0.00000 -0.00000 2.09528 A70 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.09369 -0.00000 -0.00000 -0.00000 -0.00000 2.09369 A72 2.09932 -0.00000 -0.00000 -0.00000 -0.00000 2.09932 A73 2.10883 -0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 0.00000 0.00000 -0.00000 -0.00000 2.07645 A75 2.09790 -0.00000 -0.00000 0.00000 -0.00000 2.09790 A76 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 A77 3.14184 -0.00000 -0.00000 0.00000 0.00000 3.14184 D1 0.00920 -0.00000 -0.00000 -0.00000 -0.00000 0.00920 D2 3.12517 -0.00000 0.00000 -0.00000 -0.00000 3.12517 D3 -0.00783 0.00000 0.00000 0.00000 0.00000 -0.00783 D4 3.14005 0.00000 -0.00000 0.00001 0.00000 3.14005 D5 -0.81326 0.00000 -0.00000 0.00001 0.00001 -0.81325 D6 1.73348 0.00000 -0.00000 0.00001 0.00001 1.73349 D7 2.95447 0.00000 0.00000 0.00001 0.00001 2.95448 D8 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D10 0.00769 -0.00000 -0.00000 -0.00000 -0.00000 0.00769 D11 -3.13189 0.00000 0.00000 0.00000 0.00000 -3.13188 D12 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00010 D13 3.12650 -0.00000 0.00000 -0.00000 -0.00000 3.12650 D14 0.00525 0.00000 0.00000 0.00000 0.00000 0.00525 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00505 D17 3.13461 -0.00000 -0.00000 -0.00000 -0.00000 3.13461 D18 -3.12953 0.00000 -0.00000 0.00000 0.00000 -3.12953 D19 0.01013 -0.00000 -0.00000 -0.00000 -0.00000 0.01013 D20 -0.87097 -0.00000 -0.00000 -0.00000 -0.00000 -0.87097 D21 -3.02766 -0.00000 -0.00000 -0.00000 -0.00001 -3.02766 D22 1.18543 0.00000 -0.00000 -0.00000 -0.00000 1.18543 D23 2.25197 -0.00000 -0.00000 -0.00000 -0.00000 2.25196 D24 0.09528 -0.00000 -0.00000 -0.00000 -0.00000 0.09527 D25 -1.97482 0.00000 -0.00000 -0.00000 -0.00000 -1.97483 D26 -0.00786 0.00000 0.00000 -0.00000 -0.00000 -0.00786 D27 -3.12538 0.00000 0.00000 0.00000 0.00000 -3.12538 D28 0.00162 0.00000 -0.00000 0.00000 0.00000 0.00162 D29 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D30 1.15003 0.00000 0.00000 -0.00000 -0.00000 1.15003 D31 -1.34979 0.00000 0.00000 -0.00000 -0.00000 -1.34979 D32 -2.65834 -0.00000 0.00000 -0.00000 -0.00000 -2.65835 D33 -3.01849 0.00000 0.00000 -0.00000 -0.00000 -3.01849 D34 0.76488 0.00000 0.00000 -0.00000 -0.00000 0.76488 D35 -0.54368 -0.00000 0.00000 -0.00000 -0.00000 -0.54368 D36 -0.92345 0.00000 0.00000 -0.00000 -0.00000 -0.92345 D37 2.85992 0.00000 0.00000 -0.00000 -0.00000 2.85992 D38 1.55137 -0.00000 0.00000 -0.00000 -0.00000 1.55137 D39 -0.03814 -0.00000 -0.00000 0.00000 0.00000 -0.03814 D40 -2.56368 -0.00000 -0.00000 0.00000 0.00000 -2.56368 D41 2.45032 0.00000 -0.00000 0.00000 0.00000 2.45032 D42 -0.07522 -0.00000 -0.00000 0.00001 0.00000 -0.07522 D43 0.10053 -0.00000 -0.00000 -0.00000 -0.00000 0.10053 D44 2.67384 0.00000 0.00000 -0.00000 -0.00000 2.67384 D45 -2.36174 0.00000 0.00000 -0.00000 -0.00000 -2.36174 D46 0.21157 0.00000 0.00000 -0.00000 0.00000 0.21157 D47 -2.85262 -0.00000 -0.00000 0.00000 0.00000 -2.85262 D48 0.30341 -0.00000 -0.00000 0.00000 -0.00000 0.30341 D49 -0.25728 0.00000 -0.00000 0.00000 0.00000 -0.25728 D50 2.89876 0.00000 -0.00000 0.00000 0.00000 2.89876 D51 2.32186 -0.00000 -0.00000 0.00000 0.00000 2.32186 D52 -0.80529 -0.00000 -0.00000 0.00000 0.00000 -0.80529 D53 0.03045 0.00000 0.00000 -0.00000 -0.00000 0.03045 D54 3.04215 -0.00000 0.00000 -0.00000 -0.00000 3.04215 D55 -2.52106 -0.00000 -0.00000 -0.00000 -0.00000 -2.52106 D56 0.49064 -0.00000 -0.00000 -0.00000 -0.00000 0.49064 D57 1.19108 0.00000 -0.00000 -0.00000 -0.00000 1.19108 D58 -2.08040 0.00000 0.00000 -0.00000 -0.00000 -2.08040 D59 -0.21496 0.00000 0.00000 -0.00000 -0.00000 -0.21496 D60 -2.56676 -0.00000 0.00000 -0.00000 -0.00000 -2.56676 D61 2.31334 -0.00000 -0.00000 -0.00000 -0.00000 2.31334 D62 -0.03846 -0.00000 -0.00000 0.00000 -0.00000 -0.03846 D63 3.13311 -0.00000 0.00000 -0.00000 -0.00000 3.13311 D64 -0.20402 -0.00000 -0.00000 0.00000 0.00000 -0.20402 D65 -0.02306 -0.00000 0.00000 -0.00000 0.00000 -0.02306 D66 2.92299 -0.00000 0.00000 0.00000 0.00000 2.92299 D67 -2.84909 0.00000 0.00000 0.00000 0.00000 -2.84909 D68 0.46852 0.00000 0.00000 0.00000 0.00000 0.46852 D69 0.48412 0.00000 0.00000 -0.00000 0.00000 0.48412 D70 -2.48146 0.00000 0.00000 -0.00000 0.00000 -2.48146 D71 -0.25695 -0.00000 -0.00000 -0.00000 -0.00000 -0.25695 D72 2.69625 0.00000 -0.00000 -0.00000 -0.00000 2.69625 D73 2.76717 0.00000 0.00000 0.00000 0.00000 2.76717 D74 -0.24004 0.00000 0.00000 0.00000 0.00000 -0.24004 D75 -0.09104 0.00000 -0.00000 0.00003 0.00002 -0.09102 D76 3.02344 0.00000 -0.00000 0.00002 0.00002 3.02346 D77 1.24797 0.00000 -0.00000 0.00002 0.00002 1.24800 D78 -1.92073 -0.00000 -0.00000 0.00002 0.00002 -1.92071 D79 -2.68765 0.00000 -0.00000 0.00002 0.00002 -2.68763 D80 0.42683 0.00000 -0.00000 0.00002 0.00002 0.42685 D81 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D82 -3.13557 -0.00000 -0.00000 0.00000 0.00000 -3.13557 D83 3.13996 -0.00000 0.00000 -0.00001 -0.00001 3.13995 D84 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D85 3.14105 0.00000 0.00001 -0.00006 -0.00004 3.14101 D86 -0.00056 0.00000 0.00001 -0.00006 -0.00004 -0.00060 D87 -0.00126 -0.00000 0.00002 -0.00006 -0.00005 -0.00131 D88 3.14032 -0.00000 0.00002 -0.00006 -0.00005 3.14027 D89 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D90 0.00023 -0.00000 0.00000 -0.00001 -0.00001 0.00023 D91 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D92 -3.14135 -0.00000 0.00000 -0.00001 -0.00001 -3.14135 D93 -3.14143 -0.00000 -0.00000 0.00000 0.00000 -3.14143 D94 0.00010 0.00000 -0.00000 0.00000 0.00000 0.00010 D95 0.00015 -0.00000 -0.00000 0.00000 0.00000 0.00015 D96 -3.14151 -0.00000 -0.00000 0.00000 0.00000 -3.14151 D97 -0.00022 0.00000 -0.00000 0.00000 0.00000 -0.00022 D98 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14122 0.00000 -0.00000 0.00001 0.00000 3.14123 D100 -0.00025 0.00000 -0.00000 0.00000 0.00000 -0.00025 D101 0.00012 -0.00000 -0.00000 0.00000 0.00000 0.00012 D102 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D103 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D104 0.00020 0.00000 -0.00000 0.00000 0.00000 0.00020 D105 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 -0.00000 0.00000 0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-7.867550D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733240 5.276116 7.319206 2 9 0 -1.124127 7.878256 3.771792 3 9 0 3.834233 9.718503 3.961285 4 8 0 3.139176 5.677385 4.877624 5 1 0 3.376283 5.429705 3.957924 6 7 0 5.318383 7.406733 0.969498 7 7 0 4.494903 6.002106 2.518941 8 7 0 4.996977 7.113153 3.110080 9 7 0 2.017018 7.547526 8.471829 10 7 0 -0.448312 9.374275 15.437633 11 6 0 4.707979 6.228385 1.237039 12 6 0 5.478157 7.936530 2.169346 13 6 0 4.934100 7.260032 4.554929 14 6 0 3.530494 6.987242 5.059302 15 6 0 2.380838 8.044485 4.920570 16 6 0 1.044648 7.520204 4.566565 17 6 0 0.090936 8.347719 4.105436 18 6 0 0.283519 9.778243 4.193617 19 6 0 1.558978 10.217523 4.182505 20 6 0 2.589610 9.395831 4.384400 21 6 0 3.039693 7.615086 6.291399 22 6 0 2.290608 6.927853 7.363303 23 6 0 1.090213 5.482063 8.895663 24 6 0 1.333292 6.743646 9.357392 25 6 0 0.942630 7.293547 10.668646 26 6 0 0.246481 6.522504 11.606354 27 6 0 -0.113387 7.052211 12.832503 28 6 0 0.221020 8.374224 13.142804 29 6 0 0.916180 9.154759 12.215215 30 6 0 1.270920 8.614292 10.991174 31 6 0 -0.149414 8.927597 14.412448 32 1 0 4.413024 5.519310 0.476850 33 1 0 5.925073 8.892369 2.399126 34 1 0 0.837727 6.466638 4.694955 35 1 0 -0.579348 10.398479 4.430142 36 1 0 3.646764 8.420251 6.691236 37 1 0 0.580702 4.667194 9.387375 38 1 0 -0.020532 5.496297 11.382961 39 1 0 -0.652472 6.446806 13.551747 40 1 0 1.175186 10.179296 12.455989 41 1 0 1.809330 9.212521 10.267242 42 1 0 5.278832 8.256609 4.810869 43 1 0 5.595449 6.522491 5.016083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245934 0.000000 3 F 5.951857 5.292235 0.000000 4 O 2.845873 4.923662 4.201598 0.000000 5 H 3.744515 5.126767 4.313180 0.981536 0.000000 6 N 7.596813 7.041386 4.061745 4.797191 4.075670 7 N 5.585372 6.055004 4.040848 2.739858 1.910399 8 N 5.634130 6.204124 2.977309 2.938889 2.485857 9 N 2.562883 5.662731 5.325450 4.204162 5.167988 10 N 9.352162 11.780774 12.254193 11.749504 12.726777 11 C 6.837297 6.569665 4.512856 4.002324 3.132813 12 C 6.900961 6.794217 3.014790 4.231943 3.728412 13 C 4.671472 6.139839 2.757934 2.414676 2.476551 14 C 3.356373 4.910915 2.959339 1.379081 1.913827 15 C 3.719772 3.692168 2.415558 2.485978 2.958830 16 C 3.617613 2.337402 3.602870 2.807096 3.190165 17 C 4.739222 1.344653 3.988998 4.125376 4.396598 18 C 5.669227 2.401948 3.558808 5.043776 5.341396 19 C 5.855489 3.583281 2.339817 4.857270 5.126035 20 C 5.130157 4.058345 1.353599 3.791061 4.065820 21 C 2.869492 4.873918 3.238069 2.400696 3.214698 22 C 1.743800 5.046051 4.663072 2.909010 3.875532 23 C 1.714968 6.074463 7.058694 4.514536 5.441519 24 C 2.543188 6.206865 6.649997 4.946358 5.920685 25 C 3.989216 7.223570 7.696134 6.400994 7.377693 26 C 4.705696 8.068271 9.029588 7.372769 8.335967 27 C 6.079555 9.154258 10.069326 8.703414 9.673080 28 C 6.767524 9.480046 9.958046 9.170702 10.148295 29 C 6.299394 8.779733 8.772697 8.418675 9.386745 30 C 4.984025 7.641824 7.563677 7.035005 8.002547 31 C 8.197059 10.736608 11.212573 10.596772 11.574232 32 H 7.352429 6.861582 5.487213 4.584156 3.633282 33 H 7.406479 7.252851 2.737599 4.923444 4.573425 34 H 3.017611 2.587231 4.482404 2.439868 2.839492 35 H 6.319284 2.661153 4.490200 6.026308 6.368573 36 H 3.733832 5.619459 3.028735 3.327184 4.060482 37 H 2.444679 6.689703 8.095903 5.282436 6.154318 38 H 4.431513 8.051183 9.368432 7.234360 8.165413 39 H 6.775449 9.895405 11.082035 9.497843 10.454989 40 H 7.123141 9.273452 8.913073 9.030840 9.981009 41 H 4.918536 7.250953 6.642390 6.581312 7.521472 42 H 5.267477 6.497748 2.223915 3.351863 3.512634 43 H 4.666314 6.966998 3.798549 2.601279 2.690461 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197792 6.630619 6.149568 0.000000 10 N 15.698819 14.237257 13.665006 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830937 15.431812 12 C 1.321305 2.197955 1.339576 7.200840 14.602657 13 C 3.608948 2.433211 1.453655 4.892252 12.323702 14 C 4.483193 2.890331 2.442517 3.774899 11.368314 15 C 4.964561 3.795841 3.315032 3.604271 10.971829 16 C 5.587180 4.289714 4.231778 4.024592 11.128640 17 C 6.168125 5.235819 5.155980 4.838955 11.391369 18 C 6.431863 5.899110 5.522086 5.126813 11.275046 19 C 5.688329 5.399708 4.754687 5.073163 11.463776 20 C 4.802527 4.315953 3.553861 4.522297 11.463132 21 C 5.792967 4.353249 3.768777 2.409295 9.945578 22 C 7.090663 5.402201 5.044668 1.299105 8.870257 23 C 9.187267 7.247409 7.169117 2.303202 7.766192 24 C 9.310070 7.570342 7.251761 1.377653 6.860295 25 C 10.641123 8.983549 8.579172 2.458622 5.385850 26 C 11.817307 10.044948 9.752064 3.743090 4.826389 27 C 13.052230 11.344982 10.983854 4.878467 3.505832 28 C 13.232858 11.694421 11.182826 5.072184 2.591206 29 C 12.202506 10.805749 10.184525 4.219951 3.506280 30 C 10.875392 9.433786 8.845822 2.835799 4.827455 31 C 14.591872 13.098995 12.550739 6.472170 1.157526 32 H 2.150522 2.099984 3.132928 8.589190 16.196245 33 H 2.149191 3.226974 2.128949 7.345693 14.520844 34 H 5.902465 4.280860 4.497685 4.101685 11.203275 35 H 7.463902 6.980603 6.605402 5.586079 11.055813 36 H 6.046471 4.896408 4.044287 2.566755 9.704601 37 H 10.040485 8.017377 8.055472 3.346272 7.734410 38 H 11.857234 9.960715 9.809698 4.102907 5.626906 39 H 13.960142 12.182612 11.890698 5.843230 3.488311 40 H 12.521688 11.278934 10.552409 4.848549 3.489126 41 H 10.100612 8.806545 8.111313 2.457408 5.644116 42 H 3.934461 3.309119 2.068723 4.954277 12.123426 43 H 4.151325 2.778078 2.083242 5.079178 12.380162 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070875 3.611978 1.516218 0.000000 15 C 4.720403 4.144185 2.695961 1.568030 0.000000 16 C 5.116105 5.057271 3.898161 2.589647 1.478376 17 C 5.834069 5.739310 4.984109 3.819859 2.449500 18 C 6.396771 5.871442 5.300927 4.368288 2.816580 19 C 5.874112 4.961421 4.502988 3.884632 2.437680 20 C 4.942275 3.921699 3.176059 2.672464 1.468741 21 C 5.500242 4.800078 2.594257 1.467357 1.580393 22 C 6.622994 6.176981 3.871093 2.617110 2.687369 23 C 8.502926 8.397726 6.064538 4.789384 4.902355 24 C 8.808753 8.382773 6.024627 4.833282 4.740773 25 C 10.211152 9.655182 7.301404 6.185111 5.972665 26 C 11.292216 10.882418 8.499431 7.339251 7.181338 27 C 12.584873 12.072709 9.697348 8.585147 8.354906 28 C 12.902893 12.175625 9.859318 8.844170 8.507565 29 C 11.977552 11.100234 8.855149 7.920850 7.522618 30 C 10.613627 9.797186 7.528490 6.552868 6.197486 31 C 14.299349 13.510933 11.215773 10.236603 9.862951 32 H 1.080589 3.137197 4.464567 4.892091 5.500267 33 H 3.150964 1.079889 2.879937 4.054633 4.431499 34 H 5.195459 5.483874 4.174848 2.766726 2.218490 35 H 7.452611 6.918509 6.345355 5.378028 3.813727 36 H 5.973166 4.902599 2.750845 2.174912 2.208851 37 H 9.268209 9.315233 7.001958 5.728535 5.882085 38 H 11.217598 11.003682 8.618653 7.404145 7.349989 39 H 13.432579 13.013952 10.621387 9.482136 9.287129 40 H 12.407867 11.373679 9.223789 8.393311 7.924238 41 H 9.942424 8.981334 6.797568 5.919199 5.502530 42 H 4.148714 2.668300 1.085132 2.174787 2.907817 43 H 3.892977 3.180751 1.092709 2.117049 3.557992 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411876 1.446120 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638988 3.743041 4.083678 3.662325 2.647692 22 C 3.118500 4.179507 4.711691 4.634078 3.879972 23 C 4.785101 5.670698 6.420058 6.697625 6.157700 24 C 4.861933 5.630235 6.080738 6.236843 5.774347 25 C 6.107141 6.701670 6.966644 7.141396 6.828169 26 C 7.154796 7.721358 8.096288 8.395793 8.118060 27 C 8.359773 8.825066 9.067477 9.361542 9.174377 28 C 8.657921 9.038342 9.058869 9.245260 9.130364 29 C 7.822412 8.191511 8.070627 8.128166 8.011252 30 C 6.521030 6.991195 6.966816 7.000807 6.782273 31 C 10.017383 10.326108 10.263310 10.451518 10.405924 32 H 5.663506 6.312447 7.000405 6.629530 5.798379 33 H 5.513544 6.102892 5.985991 4.898904 3.914090 34 H 1.081342 2.108007 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477833 4.397219 4.403823 3.725959 2.718607 37 H 5.620954 6.456393 7.292890 7.671625 7.171156 38 H 7.189859 7.816995 8.373421 8.753936 8.426095 39 H 9.206840 9.664312 9.977432 10.338835 10.161108 40 H 8.326514 8.617541 8.320018 8.282469 8.231948 41 H 5.995532 6.455124 6.287851 6.172255 5.937195 42 H 4.304683 5.236431 5.258281 4.251746 2.951546 43 H 4.680522 5.870298 6.284343 5.535450 4.205969 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365237 0.000000 25 C 4.864294 3.588323 2.539040 1.474583 0.000000 26 C 6.102829 4.727181 3.023614 2.507567 1.399438 27 C 7.283185 5.975517 4.405987 3.776836 2.419854 28 C 7.447346 6.306965 5.211362 4.269107 2.794645 29 C 6.478542 5.512641 4.953626 3.762260 2.420059 30 C 5.120045 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621427 5.702775 4.228325 32 H 6.331452 7.342471 9.050904 9.478807 10.911657 33 H 5.010654 6.458461 8.786982 8.609235 9.786007 34 H 2.952324 3.073055 4.321931 4.696875 6.031564 35 H 4.930417 5.374507 6.848317 6.426024 7.132737 36 H 1.084756 2.125579 4.475311 3.907883 4.939797 37 H 4.931711 3.482990 1.079534 2.208833 2.944550 38 H 6.307000 4.852666 2.724079 2.737088 2.160564 39 H 8.228585 6.869495 5.064267 4.650160 3.401998 40 H 6.932080 6.144224 5.894670 4.629254 3.402385 41 H 4.457906 3.726151 4.039143 2.673908 2.143538 42 H 2.759939 4.148493 6.475197 6.207030 7.351441 43 H 3.058117 4.073787 6.035792 6.087845 7.361706 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384277 0.000000 31 C 3.716903 2.452467 1.433680 2.452534 3.717609 32 H 11.926120 13.247654 13.643673 12.776291 11.401875 33 H 11.074101 12.194447 12.175027 11.023314 9.775569 34 H 6.936867 8.213842 8.682474 7.986643 6.666517 35 H 8.197755 9.056174 8.980460 8.024388 7.046556 36 H 6.270706 7.329764 7.304832 6.205638 4.916479 37 H 2.911656 4.247231 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083715 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387021 3.865792 3.390328 2.143747 1.082517 42 H 8.631935 9.740288 9.747637 8.640819 7.374786 43 H 8.487823 9.693701 9.917509 8.980640 7.666740 31 32 33 34 35 31 C 0.000000 32 H 15.054340 0.000000 33 H 13.461817 4.166409 0.000000 34 H 10.072757 5.610044 6.085728 0.000000 35 H 10.099245 8.022381 6.978602 4.187792 0.000000 36 H 8.618903 6.900812 4.882191 3.961367 5.185167 37 H 6.628382 9.737055 9.759612 5.032183 7.665996 38 H 4.579107 11.772859 11.295699 6.812312 8.525570 39 H 2.673610 14.052488 13.176715 8.981306 9.941063 40 H 2.673770 13.255144 11.196343 8.609957 8.218312 41 H 4.593538 10.782894 8.885330 6.287629 6.417478 42 H 11.050176 5.198668 2.576494 4.789661 6.249067 43 H 11.272961 4.796784 3.545904 4.768874 7.314009 36 37 38 39 40 36 H 0.000000 37 H 5.545750 0.000000 38 H 6.634068 2.243047 0.000000 39 H 8.333339 4.693584 2.450806 0.000000 40 H 6.514240 6.336645 4.950920 4.297964 0.000000 41 H 4.097765 4.789957 4.289936 4.949507 2.475359 42 H 2.495236 7.476679 8.882285 10.717215 8.887322 43 H 3.194527 6.906375 8.551576 10.578271 9.394847 41 42 43 41 H 0.000000 42 H 6.536300 0.000000 43 H 7.010395 1.774690 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202181 0.0637650 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4144401370 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000041 -0.000026 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2281. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2068 296. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2281. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3179 1018. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000931 0.000000313 -0.000000573 2 9 0.000000281 0.000001787 -0.000000585 3 9 0.000001286 -0.000000072 0.000000722 4 8 -0.000000812 -0.000000124 0.000000133 5 1 -0.000000223 0.000000105 -0.000000330 6 7 0.000000743 -0.000000423 0.000000643 7 7 0.000000034 -0.000000425 -0.000000154 8 7 0.000000484 -0.000000230 0.000000407 9 7 -0.000000256 -0.000000390 -0.000000153 10 7 -0.000000565 -0.000000775 -0.000000459 11 6 0.000000405 0.000000248 -0.000000007 12 6 0.000001002 -0.000000293 0.000000553 13 6 0.000000215 -0.000000781 0.000000653 14 6 0.000000094 0.000000465 -0.000000069 15 6 0.000000112 -0.000000163 -0.000000324 16 6 0.000000445 0.000000753 -0.000000086 17 6 0.000001247 0.000001779 -0.000000022 18 6 0.000001030 0.000000876 0.000000131 19 6 0.000001459 0.000000874 0.000000424 20 6 0.000001448 0.000000459 0.000000384 21 6 0.000000109 -0.000000621 0.000000916 22 6 -0.000000254 0.000000083 -0.000000315 23 6 -0.000001318 -0.000000005 -0.000000422 24 6 -0.000000630 -0.000000085 -0.000000332 25 6 -0.000000785 -0.000000271 -0.000000149 26 6 -0.000001220 -0.000000101 -0.000000361 27 6 -0.000001062 -0.000000372 -0.000000757 28 6 -0.000000690 -0.000000469 -0.000000240 29 6 -0.000000195 -0.000000586 -0.000000077 30 6 -0.000000250 -0.000000251 0.000000124 31 6 -0.000000730 -0.000000165 0.000000409 32 1 0.000000231 0.000000360 -0.000000043 33 1 0.000001243 -0.000000625 0.000000770 34 1 -0.000000047 0.000001051 -0.000000440 35 1 0.000001567 0.000001698 0.000000086 36 1 0.000000420 -0.000000575 0.000000171 37 1 -0.000001612 0.000000100 -0.000000802 38 1 -0.000001520 -0.000000000 -0.000000740 39 1 -0.000001497 -0.000000194 -0.000000623 40 1 0.000000125 -0.000000605 0.000000315 41 1 0.000000053 -0.000000465 0.000000276 42 1 0.000000672 -0.000000858 0.000000616 43 1 -0.000000109 -0.000001027 0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001787 RMS 0.000000678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000436 RMS 0.000000101 Search for a local minimum. Step number 30 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 30 DE= 3.14D-11 DEPred=-7.87D-12 R=-3.99D+00 Trust test=-3.99D+00 RLast= 1.07D-04 DXMaxT set to 7.50D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00014 0.00192 0.00202 0.00399 0.01057 Eigenvalues --- 0.01216 0.01459 0.01530 0.01607 0.01805 Eigenvalues --- 0.01853 0.01898 0.01933 0.02037 0.02096 Eigenvalues --- 0.02119 0.02170 0.02175 0.02203 0.02208 Eigenvalues --- 0.02223 0.02234 0.02242 0.02271 0.02407 Eigenvalues --- 0.02463 0.02493 0.02536 0.02575 0.02606 Eigenvalues --- 0.02966 0.03520 0.04065 0.04885 0.05353 Eigenvalues --- 0.05710 0.05761 0.06047 0.06528 0.07293 Eigenvalues --- 0.08229 0.08928 0.09446 0.10039 0.12378 Eigenvalues --- 0.13223 0.14879 0.15757 0.15868 0.15972 Eigenvalues --- 0.16000 0.16003 0.16012 0.16124 0.16147 Eigenvalues --- 0.16702 0.17814 0.19332 0.20294 0.21211 Eigenvalues --- 0.21982 0.22183 0.22926 0.22973 0.23910 Eigenvalues --- 0.24020 0.24240 0.24387 0.24586 0.25018 Eigenvalues --- 0.25066 0.25837 0.26037 0.26501 0.28300 Eigenvalues --- 0.29638 0.29995 0.31209 0.32004 0.32418 Eigenvalues --- 0.33173 0.33844 0.34528 0.35000 0.35094 Eigenvalues --- 0.35302 0.35334 0.35385 0.35420 0.35476 Eigenvalues --- 0.35504 0.35622 0.35762 0.35903 0.35973 Eigenvalues --- 0.36067 0.36286 0.36804 0.40442 0.42220 Eigenvalues --- 0.42757 0.43513 0.45433 0.46082 0.46827 Eigenvalues --- 0.47076 0.47870 0.48212 0.49438 0.50284 Eigenvalues --- 0.50588 0.51453 0.52237 0.53407 0.53915 Eigenvalues --- 0.55401 0.56416 0.57404 0.59631 0.61428 Eigenvalues --- 0.64994 0.68257 1.84089 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.37305824D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.41924 1.41924 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003767 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 -0.00000 0.00000 0.00000 3.29530 R2 3.24082 0.00000 0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 0.00000 -0.00000 0.00000 -0.00000 2.54103 R4 2.55793 -0.00000 -0.00000 0.00000 0.00000 2.55793 R5 1.85483 0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60608 0.00000 0.00000 -0.00000 -0.00000 2.60608 R7 2.55824 -0.00000 -0.00000 0.00000 -0.00000 2.55824 R8 2.49690 -0.00000 -0.00000 0.00000 -0.00000 2.49690 R9 2.56053 0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 -0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00000 -0.00000 0.00000 2.53143 R12 2.74701 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 0.00000 -0.00000 0.00000 0.00000 2.60339 R15 2.18741 -0.00000 0.00000 -0.00000 0.00000 2.18741 R16 2.04202 -0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 0.00000 -0.00000 0.00000 -0.00000 2.06492 R21 2.96315 -0.00000 -0.00000 0.00000 0.00000 2.96315 R22 2.77290 -0.00000 0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 -0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 0.00000 -0.00000 -0.00000 -0.00000 2.77552 R25 2.98651 0.00000 -0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 0.00000 0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73277 -0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 0.00000 -0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 0.00000 -0.00000 0.00000 -0.00000 2.05727 R31 2.51989 0.00000 -0.00000 0.00000 0.00000 2.51989 R32 2.79168 -0.00000 -0.00000 0.00000 0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 0.00000 2.57992 R35 2.04002 0.00000 -0.00000 0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 0.00000 2.78656 R37 2.64456 -0.00000 0.00000 -0.00000 0.00000 2.64456 R38 2.64303 0.00000 0.00000 -0.00000 0.00000 2.64303 R39 2.61407 -0.00000 -0.00000 0.00000 -0.00000 2.61407 R40 2.04780 0.00000 -0.00000 0.00000 -0.00000 2.04780 R41 2.64280 0.00000 0.00000 -0.00000 0.00000 2.64280 R42 2.04793 0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 0.00000 0.00000 -0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 -0.00000 -0.00000 0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 0.00000 -0.00000 2.04566 A1 1.55365 0.00000 0.00000 -0.00000 0.00000 1.55365 A2 1.86980 -0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79679 0.00000 -0.00000 0.00000 0.00000 1.79679 A4 1.79617 -0.00000 -0.00000 0.00000 0.00000 1.79617 A5 1.90787 -0.00000 0.00000 -0.00000 -0.00000 1.90787 A6 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 -0.00000 -0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 -0.00000 0.00000 -0.00000 1.95486 A9 1.99788 -0.00000 0.00000 -0.00000 0.00000 1.99788 A10 2.15941 -0.00000 0.00000 -0.00000 0.00000 2.15941 A11 2.12589 0.00000 -0.00000 0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 -0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 0.00000 -0.00000 0.00000 0.00000 1.93104 A16 1.88966 -0.00000 -0.00000 0.00000 0.00000 1.88966 A17 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A18 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A19 1.87388 -0.00000 -0.00000 0.00000 -0.00000 1.87388 A20 1.90505 0.00000 0.00000 -0.00000 -0.00000 1.90505 A21 1.97114 0.00000 -0.00000 0.00000 0.00000 1.97115 A22 2.00502 -0.00000 -0.00000 0.00000 0.00000 2.00502 A23 2.00656 -0.00000 -0.00000 0.00000 0.00000 2.00656 A24 2.12703 0.00000 0.00000 -0.00000 -0.00000 2.12703 A25 2.10828 0.00000 0.00000 -0.00000 -0.00000 2.10828 A26 2.03168 -0.00000 0.00000 -0.00000 -0.00000 2.03168 A27 2.15129 -0.00000 -0.00000 0.00000 0.00000 2.15129 A28 1.94695 0.00000 -0.00000 -0.00000 -0.00000 1.94695 A29 2.08076 -0.00000 0.00000 -0.00000 -0.00000 2.08076 A30 2.10293 -0.00000 -0.00000 0.00000 0.00000 2.10294 A31 2.10026 -0.00000 -0.00000 0.00000 -0.00000 2.10026 A32 2.08294 -0.00000 0.00000 -0.00000 -0.00000 2.08294 A33 2.09989 0.00000 -0.00000 0.00000 0.00000 2.09989 A34 2.10749 -0.00000 0.00000 0.00000 0.00000 2.10749 A35 2.07240 -0.00000 -0.00000 0.00000 -0.00000 2.07240 A36 2.08697 0.00000 0.00000 -0.00000 0.00000 2.08697 A37 2.03479 -0.00000 -0.00000 0.00000 -0.00000 2.03479 A38 2.06153 0.00000 -0.00000 0.00000 -0.00000 2.06153 A39 2.17201 -0.00000 0.00000 -0.00000 0.00000 2.17201 A40 2.12803 0.00000 0.00000 -0.00000 0.00000 2.12803 A41 2.05346 0.00000 0.00000 0.00000 0.00000 2.05346 A42 2.11350 0.00000 0.00000 -0.00000 -0.00000 2.11350 A43 2.10873 -0.00000 -0.00000 0.00000 0.00000 2.10873 A44 2.18929 -0.00000 0.00000 -0.00000 -0.00000 2.18929 A45 2.02629 -0.00000 -0.00000 0.00000 0.00000 2.02629 A46 2.14644 -0.00000 0.00000 -0.00000 -0.00000 2.14644 A47 1.92981 -0.00000 0.00000 0.00000 0.00000 1.92982 A48 1.94080 0.00000 -0.00000 0.00000 0.00000 1.94080 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19489 -0.00000 0.00000 -0.00000 -0.00000 2.19489 A51 2.09906 0.00000 -0.00000 0.00000 0.00000 2.09906 A52 1.93382 -0.00000 -0.00000 0.00000 -0.00000 1.93382 A53 2.10020 0.00000 0.00000 -0.00000 0.00000 2.10020 A54 2.24915 0.00000 -0.00000 -0.00000 -0.00000 2.24915 A55 1.99344 0.00000 0.00000 -0.00000 0.00000 1.99344 A56 2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 A57 2.21202 -0.00000 -0.00000 0.00000 -0.00000 2.21202 A58 2.12018 -0.00000 -0.00000 0.00000 -0.00000 2.12018 A59 2.08866 0.00000 -0.00000 0.00000 0.00000 2.08866 A60 2.07434 0.00000 0.00000 -0.00000 0.00000 2.07434 A61 2.10873 -0.00000 -0.00000 0.00000 -0.00000 2.10873 A62 2.10157 0.00000 -0.00000 0.00000 0.00000 2.10157 A63 2.07288 0.00000 0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 0.00000 -0.00000 0.00000 -0.00000 2.09030 A65 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A66 2.09413 0.00000 -0.00000 0.00000 0.00000 2.09413 A67 2.09400 -0.00000 0.00000 -0.00000 0.00000 2.09400 A68 2.09391 0.00000 -0.00000 0.00000 -0.00000 2.09391 A69 2.09528 -0.00000 0.00000 -0.00000 -0.00000 2.09528 A70 2.09017 -0.00000 -0.00000 0.00000 -0.00000 2.09017 A71 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A72 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A73 2.10883 -0.00000 -0.00000 0.00000 -0.00000 2.10883 A74 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A75 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A76 3.14156 -0.00000 0.00000 -0.00000 0.00000 3.14156 A77 3.14184 -0.00000 -0.00000 0.00000 0.00000 3.14184 D1 0.00920 -0.00000 0.00000 -0.00000 0.00000 0.00920 D2 3.12517 -0.00000 0.00001 -0.00001 -0.00000 3.12516 D3 -0.00783 0.00000 -0.00000 0.00000 -0.00000 -0.00783 D4 3.14005 0.00000 -0.00001 0.00000 -0.00001 3.14005 D5 -0.81325 0.00000 -0.00001 0.00001 0.00000 -0.81325 D6 1.73349 0.00000 -0.00001 0.00001 0.00000 1.73350 D7 2.95448 0.00000 -0.00001 0.00002 0.00001 2.95448 D8 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13399 0.00000 -0.00000 -0.00000 -0.00000 3.13399 D10 0.00769 0.00000 0.00000 -0.00000 0.00000 0.00769 D11 -3.13188 0.00000 -0.00000 0.00000 -0.00000 -3.13189 D12 -0.00010 -0.00000 0.00000 -0.00000 0.00000 -0.00010 D13 3.12650 0.00000 0.00000 -0.00000 -0.00000 3.12650 D14 0.00525 0.00000 -0.00000 0.00000 -0.00000 0.00525 D15 -3.13693 -0.00000 -0.00000 0.00000 -0.00000 -3.13693 D16 -0.00505 0.00000 -0.00000 0.00000 -0.00000 -0.00506 D17 3.13461 0.00000 0.00000 -0.00000 0.00000 3.13461 D18 -3.12953 -0.00000 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0.00000 -0.00001 -0.00000 -0.92345 D37 2.85992 0.00000 0.00000 -0.00001 -0.00000 2.85992 D38 1.55137 -0.00000 0.00000 -0.00000 -0.00000 1.55136 D39 -0.03814 -0.00000 -0.00000 0.00001 0.00000 -0.03813 D40 -2.56368 -0.00000 -0.00000 0.00001 0.00000 -2.56368 D41 2.45032 0.00000 -0.00001 0.00001 0.00000 2.45032 D42 -0.07522 -0.00000 -0.00001 0.00001 0.00000 -0.07522 D43 0.10053 0.00000 0.00000 -0.00001 -0.00000 0.10053 D44 2.67384 0.00000 0.00000 -0.00000 -0.00000 2.67383 D45 -2.36174 0.00000 0.00000 -0.00001 -0.00000 -2.36174 D46 0.21157 0.00000 -0.00000 -0.00000 -0.00000 0.21156 D47 -2.85262 -0.00000 -0.00000 -0.00000 -0.00000 -2.85262 D48 0.30341 -0.00000 0.00000 -0.00000 -0.00000 0.30341 D49 -0.25728 -0.00000 -0.00000 0.00000 -0.00000 -0.25728 D50 2.89876 0.00000 -0.00000 -0.00000 -0.00000 2.89876 D51 2.32186 -0.00000 -0.00000 0.00000 -0.00000 2.32186 D52 -0.80529 -0.00000 -0.00000 0.00000 -0.00000 -0.80529 D53 0.03045 0.00000 0.00000 0.00000 0.00000 0.03045 D54 3.04215 0.00000 0.00000 -0.00000 0.00000 3.04215 D55 -2.52106 -0.00000 0.00000 0.00000 0.00000 -2.52106 D56 0.49064 -0.00000 0.00000 -0.00000 0.00000 0.49064 D57 1.19108 -0.00000 0.00000 0.00000 0.00000 1.19108 D58 -2.08040 -0.00000 0.00000 0.00000 0.00000 -2.08040 D59 -0.21496 0.00000 0.00000 -0.00000 0.00000 -0.21496 D60 -2.56676 -0.00000 0.00000 0.00000 0.00000 -2.56676 D61 2.31334 0.00000 0.00000 -0.00000 0.00000 2.31334 D62 -0.03846 -0.00000 0.00000 -0.00000 0.00000 -0.03846 D63 3.13311 -0.00000 0.00000 -0.00000 0.00000 3.13311 D64 -0.20402 -0.00000 -0.00000 0.00000 0.00000 -0.20402 D65 -0.02306 -0.00000 -0.00000 0.00000 -0.00000 -0.02306 D66 2.92299 -0.00000 -0.00000 0.00000 0.00000 2.92299 D67 -2.84909 0.00000 -0.00000 0.00000 -0.00000 -2.84909 D68 0.46852 0.00000 -0.00000 0.00000 -0.00000 0.46852 D69 0.48412 0.00000 -0.00000 -0.00000 -0.00000 0.48412 D70 -2.48146 0.00000 -0.00000 -0.00000 -0.00000 -2.48146 D71 -0.25695 0.00000 0.00000 -0.00000 0.00000 -0.25695 D72 2.69625 0.00000 0.00000 -0.00000 0.00000 2.69625 D73 2.76717 0.00000 -0.00000 -0.00000 -0.00000 2.76717 D74 -0.24004 0.00000 -0.00000 0.00000 -0.00000 -0.24004 D75 -0.09102 0.00000 -0.00003 0.00005 0.00001 -0.09100 D76 3.02346 0.00000 -0.00003 0.00004 0.00001 3.02347 D77 1.24800 0.00000 -0.00003 0.00005 0.00001 1.24801 D78 -1.92071 -0.00000 -0.00003 0.00004 0.00001 -1.92070 D79 -2.68763 0.00000 -0.00003 0.00005 0.00001 -2.68762 D80 0.42685 0.00000 -0.00003 0.00004 0.00001 0.42686 D81 0.00533 -0.00000 0.00000 -0.00000 0.00000 0.00533 D82 -3.13557 0.00000 -0.00000 -0.00000 -0.00000 -3.13557 D83 3.13995 0.00000 0.00001 -0.00000 0.00001 3.13996 D84 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D85 3.14101 0.00000 0.00006 -0.00001 0.00005 3.14106 D86 -0.00060 0.00000 0.00006 -0.00001 0.00005 -0.00054 D87 -0.00131 0.00000 0.00007 -0.00001 0.00006 -0.00125 D88 3.14027 0.00000 0.00007 -0.00001 0.00006 3.14033 D89 -3.14151 -0.00000 0.00000 -0.00000 0.00000 -3.14151 D90 0.00023 0.00000 0.00001 -0.00000 0.00001 0.00023 D91 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D92 -3.14135 0.00000 0.00001 -0.00000 0.00001 -3.14135 D93 -3.14143 0.00000 -0.00000 0.00000 -0.00000 -3.14143 D94 0.00010 0.00000 -0.00000 0.00000 -0.00000 0.00010 D95 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D96 -3.14151 0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00022 0.00000 -0.00000 0.00000 -0.00000 -0.00022 D98 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D99 3.14123 -0.00000 -0.00001 0.00000 -0.00000 3.14122 D100 -0.00025 -0.00000 -0.00000 0.00000 -0.00000 -0.00025 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D103 3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D104 0.00020 -0.00000 -0.00000 0.00000 -0.00000 0.00020 D105 0.00012 -0.00000 0.00000 -0.00000 0.00000 0.00012 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 0.00000 3.14151 D108 -0.00022 -0.00000 -0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 0.00000 -0.00000 0.00000 0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 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 0.000217 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.141876D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733244 5.276112 7.319205 2 9 0 -1.124125 7.878300 3.771816 3 9 0 3.834253 9.718496 3.961284 4 8 0 3.139163 5.677382 4.877616 5 1 0 3.376270 5.429704 3.957916 6 7 0 5.318376 7.406724 0.969493 7 7 0 4.494892 6.002097 2.518935 8 7 0 4.996975 7.113141 3.110075 9 7 0 2.017021 7.547521 8.471828 10 7 0 -0.448339 9.374281 15.437619 11 6 0 4.707966 6.228378 1.237033 12 6 0 5.478156 7.936517 2.169341 13 6 0 4.934101 7.260016 4.554924 14 6 0 3.530494 6.987235 5.059300 15 6 0 2.380848 8.044491 4.920576 16 6 0 1.044651 7.520224 4.566575 17 6 0 0.090944 8.347750 4.105456 18 6 0 0.283542 9.778271 4.193641 19 6 0 1.559005 10.217538 4.182524 20 6 0 2.589630 9.395836 4.384408 21 6 0 3.039703 7.615078 6.291400 22 6 0 2.290612 6.927848 7.363303 23 6 0 1.090214 5.482059 8.895662 24 6 0 1.333294 6.743642 9.357391 25 6 0 0.942628 7.293544 10.668643 26 6 0 0.246535 6.522480 11.606376 27 6 0 -0.113340 7.052190 12.832522 28 6 0 0.221006 8.374225 13.142795 29 6 0 0.916112 9.154779 12.215183 30 6 0 1.270859 8.614309 10.991145 31 6 0 -0.149436 8.927599 14.412436 32 1 0 4.413005 5.519306 0.476843 33 1 0 5.925078 8.892353 2.399123 34 1 0 0.837720 6.466659 4.694963 35 1 0 -0.579319 10.398515 4.430172 36 1 0 3.646784 8.420235 6.691240 37 1 0 0.580697 4.667193 9.387371 38 1 0 -0.020426 5.496255 11.383006 39 1 0 -0.652381 6.446769 13.551786 40 1 0 1.175071 10.179333 12.455936 41 1 0 1.809228 9.212554 10.267195 42 1 0 5.278841 8.256590 4.810867 43 1 0 5.595445 6.522470 5.016075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245943 0.000000 3 F 5.951861 5.292233 0.000000 4 O 2.845872 4.923664 4.201596 0.000000 5 H 3.744515 5.126774 4.313177 0.981536 0.000000 6 N 7.596811 7.041393 4.061739 4.797188 4.075666 7 N 5.585370 6.055015 4.040846 2.739857 1.910397 8 N 5.634127 6.204130 2.977306 2.938888 2.485855 9 N 2.562883 5.662714 5.325455 4.204163 5.167989 10 N 9.352162 11.780730 12.254197 11.749506 12.726779 11 C 6.837295 6.569677 4.512853 4.002322 3.132810 12 C 6.900958 6.794220 3.014784 4.231942 3.728410 13 C 4.671468 6.139840 2.757933 2.414676 2.476550 14 C 3.356371 4.910916 2.959340 1.379080 1.913827 15 C 3.719776 3.692169 2.415558 2.485979 2.958833 16 C 3.617619 2.337402 3.602868 2.807097 3.190171 17 C 4.739229 1.344653 3.988997 4.125377 4.396604 18 C 5.669235 2.401948 3.558807 5.043777 5.341402 19 C 5.855496 3.583281 2.339817 4.857270 5.126038 20 C 5.130162 4.058345 1.353599 3.791060 4.065821 21 C 2.869492 4.873916 3.238073 2.400697 3.214699 22 C 1.743800 5.046045 4.663076 2.909011 3.875533 23 C 1.714968 6.074460 7.058699 4.514536 5.441519 24 C 2.543188 6.206852 6.650002 4.946358 5.920686 25 C 3.989215 7.223547 7.696139 6.400995 7.377694 26 C 4.705695 8.068289 9.029600 7.372768 8.335967 27 C 6.079555 9.154264 10.069337 8.703413 9.673080 28 C 6.767523 9.480009 9.958051 9.170703 10.148296 29 C 6.299394 8.779660 8.772695 8.418678 9.386748 30 C 4.984026 7.641752 7.563674 7.035009 8.002549 31 C 8.197059 10.736566 11.212577 10.596773 11.574233 32 H 7.352427 6.861596 5.487210 4.584153 3.633278 33 H 7.406476 7.252852 2.737592 4.923442 4.573423 34 H 3.017617 2.587232 4.482403 2.439869 2.839498 35 H 6.319293 2.661152 4.490200 6.026310 6.368578 36 H 3.733830 5.619458 3.028744 3.327184 4.060482 37 H 2.444679 6.689701 8.095907 5.282435 6.154318 38 H 4.431512 8.051243 9.368449 7.234357 8.165411 39 H 6.775449 9.895435 11.082049 9.497841 10.454989 40 H 7.123141 9.273349 8.913066 9.030845 9.981012 41 H 4.918537 7.250845 6.642381 6.581317 7.521475 42 H 5.267473 6.497746 2.223914 3.351864 3.512633 43 H 4.666307 6.967000 3.798548 2.601281 2.690461 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197792 6.630620 6.149569 0.000000 10 N 15.698820 14.237259 13.665011 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830937 15.431812 12 C 1.321305 2.197955 1.339577 7.200841 14.602660 13 C 3.608948 2.433211 1.453655 4.892254 12.323709 14 C 4.483192 2.890331 2.442518 3.774900 11.368316 15 C 4.964562 3.795845 3.315033 3.604266 10.971819 16 C 5.587183 4.289721 4.231781 4.024580 11.128618 17 C 6.168131 5.235828 5.155985 4.838941 11.391335 18 C 6.431868 5.899119 5.522090 5.126800 11.275012 19 C 5.688332 5.399714 4.754689 5.073155 11.463755 20 C 4.802528 4.315956 3.553861 4.522294 11.463122 21 C 5.792967 4.353249 3.768777 2.409296 9.945579 22 C 7.090662 5.402201 5.044668 1.299105 8.870257 23 C 9.187265 7.247408 7.169115 2.303202 7.766192 24 C 9.310070 7.570342 7.251761 1.377653 6.860295 25 C 10.641123 8.983549 8.579173 2.458622 5.385850 26 C 11.817307 10.044945 9.752060 3.743090 4.826390 27 C 13.052230 11.344980 10.983852 4.878468 3.505832 28 C 13.232858 11.694422 11.182830 5.072184 2.591206 29 C 12.202507 10.805753 10.184533 4.219951 3.506280 30 C 10.875393 9.433790 8.845830 2.835799 4.827455 31 C 14.591873 13.098997 12.550744 6.472170 1.157526 32 H 2.150522 2.099983 3.132928 8.589189 16.196243 33 H 2.149191 3.226974 2.128949 7.345694 14.520849 34 H 5.902468 4.280867 4.497689 4.101673 11.203252 35 H 7.463908 6.980611 6.605406 5.586065 11.055772 36 H 6.046472 4.896408 4.044286 2.566758 9.704606 37 H 10.040483 8.017375 8.055471 3.346272 7.734410 38 H 11.857233 9.960710 9.809690 4.102907 5.626907 39 H 13.960141 12.182609 11.890693 5.843230 3.488313 40 H 12.521690 11.278941 10.552421 4.848549 3.489126 41 H 10.100615 8.806553 8.111327 2.457409 5.644116 42 H 3.934462 3.309119 2.068724 4.954279 12.123435 43 H 4.151325 2.778077 2.083241 5.079181 12.380175 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070875 3.611978 1.516218 0.000000 15 C 4.720406 4.144185 2.695960 1.568031 0.000000 16 C 5.116111 5.057272 3.898162 2.589647 1.478376 17 C 5.834079 5.739312 4.984110 3.819859 2.449500 18 C 6.396780 5.871444 5.300927 4.368289 2.816580 19 C 5.874119 4.961422 4.502987 3.884632 2.437680 20 C 4.942277 3.921698 3.176058 2.672464 1.468741 21 C 5.500242 4.800078 2.594256 1.467357 1.580393 22 C 6.622994 6.176981 3.871093 2.617110 2.687368 23 C 8.502924 8.397725 6.064536 4.789383 4.902356 24 C 8.808753 8.382774 6.024628 4.833282 4.740770 25 C 10.211151 9.655183 7.301407 6.185112 5.972660 26 C 11.292216 10.882416 8.499424 7.339250 7.181346 27 C 12.584873 12.072708 9.697344 8.585146 8.354910 28 C 12.902893 12.175628 9.859324 8.844171 8.507557 29 C 11.977552 11.100241 8.855164 7.920853 7.522598 30 C 10.613627 9.797192 7.528506 6.552871 6.197465 31 C 14.299350 13.510937 11.215780 10.236604 9.862942 32 H 1.080589 3.137197 4.464567 4.892090 5.500271 33 H 3.150964 1.079889 2.879937 4.054633 4.431497 34 H 5.195465 5.483875 4.174848 2.766726 2.218490 35 H 7.452621 6.918510 6.345355 5.378029 3.813727 36 H 5.973167 4.902599 2.750843 2.174912 2.208852 37 H 9.268207 9.315232 7.001957 5.728534 5.882086 38 H 11.217596 11.003677 8.618637 7.404142 7.350008 39 H 13.432578 13.013949 10.621378 9.482134 9.287140 40 H 12.407868 11.373689 9.223812 8.393315 7.924210 41 H 9.942425 8.981344 6.797593 5.919204 5.502495 42 H 4.148714 2.668301 1.085132 2.174787 2.907814 43 H 3.892977 3.180752 1.092709 2.117049 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411876 1.446120 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436815 2.723918 2.345355 1.333469 0.000000 21 C 2.638987 3.743039 4.083677 3.662325 2.647693 22 C 3.118496 4.179501 4.711688 4.634077 3.879973 23 C 4.785100 5.670696 6.420059 6.697626 6.157703 24 C 4.861924 5.630224 6.080730 6.236838 5.774346 25 C 6.107129 6.701652 6.966629 7.141387 6.828166 26 C 7.154808 7.721374 8.096307 8.395809 8.118071 27 C 8.359777 8.825072 9.067486 9.361551 9.174385 28 C 8.657901 9.038314 9.058842 9.245243 9.130357 29 C 7.822372 8.191452 8.070566 8.128123 8.011230 30 C 6.520989 6.991135 6.966755 7.000764 6.782250 31 C 10.017361 10.326077 10.263279 10.451498 10.405915 32 H 5.663514 6.312458 7.000416 6.629538 5.798383 33 H 5.513543 6.102892 5.985990 4.898901 3.914086 34 H 1.081342 2.108007 3.394880 3.853821 3.427201 35 H 3.307634 2.181818 1.088659 2.160211 3.324108 36 H 3.477833 4.397219 4.403824 3.725960 2.718611 37 H 5.620953 6.456391 7.292891 7.671627 7.171158 38 H 7.189893 7.817043 8.373472 8.753974 8.426120 39 H 9.206857 9.664337 9.977461 10.338858 10.161124 40 H 8.326457 8.617456 8.319928 8.282404 8.231914 41 H 5.995468 6.455031 6.287752 6.172182 5.937154 42 H 4.304681 5.236429 5.258278 4.251742 2.951543 43 H 4.680523 5.870299 6.284342 5.535449 4.205967 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.890046 2.424744 0.000000 24 C 3.615457 2.219634 1.365237 0.000000 25 C 4.864295 3.588324 2.539040 1.474583 0.000000 26 C 6.102829 4.727181 3.023614 2.507567 1.399438 27 C 7.283186 5.975517 4.405987 3.776836 2.419854 28 C 7.447347 6.306965 5.211362 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120047 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331453 7.342470 9.050902 9.478805 10.911655 33 H 5.010653 6.458460 8.786981 8.609235 9.786008 34 H 2.952322 3.073049 4.321928 4.696866 6.031550 35 H 4.930416 5.374503 6.848319 6.426015 7.132719 36 H 1.084756 2.125579 4.475310 3.907884 4.939800 37 H 4.931711 3.482991 1.079534 2.208833 2.944550 38 H 6.307000 4.852666 2.724079 2.737088 2.160564 39 H 8.228586 6.869495 5.064266 4.650160 3.401998 40 H 6.932082 6.144224 5.894670 4.629254 3.402385 41 H 4.457908 3.726151 4.039144 2.673908 2.143539 42 H 2.759938 4.148494 6.475196 6.207031 7.351445 43 H 3.058115 4.073786 6.035789 6.087846 7.361711 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452467 1.433680 2.452534 3.717609 32 H 11.926119 13.247654 13.643671 12.776288 11.401871 33 H 11.074098 12.194446 12.175032 11.023323 9.775578 34 H 6.936875 8.213844 8.682454 7.986604 6.666477 35 H 8.197779 9.056186 8.980427 8.024312 7.046482 36 H 6.270704 7.329763 7.304836 6.205648 4.916490 37 H 2.911656 4.247230 5.289109 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083715 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631928 9.740285 9.747644 8.640836 7.374804 43 H 8.487809 9.693693 9.917519 8.980666 7.666766 31 32 33 34 35 31 C 0.000000 32 H 15.054337 0.000000 33 H 13.461822 4.166409 0.000000 34 H 10.072735 5.610051 6.085728 0.000000 35 H 10.099207 8.022392 6.978600 4.187792 0.000000 36 H 8.618908 6.900812 4.882191 3.961366 5.185168 37 H 6.628381 9.737052 9.759610 5.032180 7.665997 38 H 4.579106 11.772860 11.295692 6.812343 8.525633 39 H 2.673610 14.052489 13.176712 8.981320 9.941100 40 H 2.673770 13.255140 11.196356 8.609904 8.218200 41 H 4.593538 10.782890 8.885343 6.287570 6.417359 42 H 11.050185 5.198668 2.576494 4.789660 6.249064 43 H 11.272972 4.796783 3.545905 4.768875 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545749 0.000000 38 H 6.634060 2.243046 0.000000 39 H 8.333335 4.693583 2.450806 0.000000 40 H 6.514254 6.336644 4.950920 4.297964 0.000000 41 H 4.097784 4.789957 4.289936 4.949507 2.475359 42 H 2.495234 7.476678 8.882269 10.717206 8.887348 43 H 3.194522 6.906372 8.551546 10.578252 9.394886 41 42 43 41 H 0.000000 42 H 6.536329 0.000000 43 H 7.010439 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202185 0.0637651 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4147488707 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 759. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3308 1211. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2478. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2502 1383. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000974 0.000000285 -0.000000574 2 9 0.000000441 0.000001772 -0.000000520 3 9 0.000001180 -0.000000044 0.000000803 4 8 -0.000000858 -0.000000203 0.000000220 5 1 -0.000000246 0.000000138 -0.000000344 6 7 0.000000745 -0.000000375 0.000000374 7 7 0.000000214 -0.000000222 -0.000000100 8 7 0.000000403 -0.000000197 0.000000229 9 7 -0.000000420 -0.000000361 -0.000000082 10 7 -0.000000330 -0.000001295 -0.000001513 11 6 0.000000266 0.000000065 0.000000049 12 6 0.000001039 -0.000000459 0.000001126 13 6 0.000000098 -0.000000913 0.000000616 14 6 0.000000422 0.000000872 -0.000000241 15 6 0.000000151 -0.000000402 -0.000000347 16 6 0.000000456 0.000000771 -0.000000083 17 6 0.000000912 0.000002130 -0.000000194 18 6 0.000001053 0.000000610 0.000000204 19 6 0.000001499 0.000000697 0.000000388 20 6 0.000001504 0.000000814 0.000000292 21 6 -0.000000007 -0.000000799 0.000001073 22 6 -0.000000149 -0.000000007 -0.000000313 23 6 -0.000001206 0.000000102 -0.000000417 24 6 -0.000000632 -0.000000112 -0.000000328 25 6 -0.000000737 -0.000000220 -0.000000232 26 6 -0.000001193 -0.000000044 -0.000000430 27 6 -0.000001052 -0.000000143 -0.000000733 28 6 -0.000000796 -0.000000583 -0.000000188 29 6 -0.000000247 -0.000000675 0.000000072 30 6 -0.000000229 -0.000000404 0.000000052 31 6 -0.000000904 0.000000434 0.000001452 32 1 0.000000249 0.000000370 -0.000000132 33 1 0.000001219 -0.000000585 0.000000684 34 1 -0.000000092 0.000000891 -0.000000413 35 1 0.000001621 0.000001746 0.000000106 36 1 0.000000425 -0.000000483 0.000000128 37 1 -0.000001596 0.000000073 -0.000000824 38 1 -0.000001582 -0.000000056 -0.000000780 39 1 -0.000001558 -0.000000187 -0.000000636 40 1 0.000000172 -0.000000596 0.000000341 41 1 0.000000125 -0.000000455 0.000000268 42 1 0.000000670 -0.000000902 0.000000624 43 1 -0.000000056 -0.000001050 0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002130 RMS 0.000000725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001630 RMS 0.000000148 Search for a local minimum. Step number 31 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 31 DE= -3.23D-11 DEPred=-2.14D-11 R= 1.51D+00 Trust test= 1.51D+00 RLast= 1.19D-04 DXMaxT set to 7.50D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00024 0.00159 0.00254 0.00313 0.00979 Eigenvalues --- 0.01223 0.01490 0.01516 0.01538 0.01805 Eigenvalues --- 0.01847 0.01901 0.01925 0.02042 0.02097 Eigenvalues --- 0.02119 0.02169 0.02170 0.02186 0.02206 Eigenvalues --- 0.02215 0.02229 0.02235 0.02248 0.02379 Eigenvalues --- 0.02425 0.02471 0.02532 0.02579 0.02611 Eigenvalues --- 0.02848 0.03550 0.04065 0.04954 0.05322 Eigenvalues --- 0.05682 0.05735 0.06000 0.06577 0.07297 Eigenvalues --- 0.07969 0.08635 0.09146 0.10232 0.12467 Eigenvalues --- 0.13016 0.14620 0.15769 0.15869 0.15935 Eigenvalues --- 0.15983 0.16001 0.16007 0.16012 0.16141 Eigenvalues --- 0.16453 0.17744 0.19454 0.20627 0.21191 Eigenvalues --- 0.21990 0.22226 0.22867 0.22917 0.23924 Eigenvalues --- 0.24048 0.24075 0.24392 0.24399 0.24972 Eigenvalues --- 0.25076 0.25764 0.25856 0.26437 0.28061 Eigenvalues --- 0.29278 0.29956 0.30566 0.31823 0.32547 Eigenvalues --- 0.33181 0.33757 0.34400 0.34990 0.35091 Eigenvalues --- 0.35218 0.35329 0.35379 0.35418 0.35475 Eigenvalues --- 0.35500 0.35601 0.35756 0.35811 0.35862 Eigenvalues --- 0.35988 0.36147 0.36696 0.40415 0.42205 Eigenvalues --- 0.42759 0.43165 0.44123 0.46014 0.46485 Eigenvalues --- 0.46950 0.47844 0.48253 0.49425 0.50056 Eigenvalues --- 0.50598 0.51547 0.51948 0.52313 0.53227 Eigenvalues --- 0.55086 0.56260 0.56536 0.58852 0.60882 Eigenvalues --- 0.64927 0.66858 1.30383 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.45463496D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74572 0.25428 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000938 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 -0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R4 2.55793 -0.00000 -0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60608 0.00000 0.00000 0.00000 0.00000 2.60608 R7 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49690 0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 -0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 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2.51989 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 0.00000 0.00000 2.57993 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 -0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 0.00000 -0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64280 0.00000 -0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 -0.00000 -0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 0.00000 0.00000 0.00000 0.00000 2.70926 R45 2.61590 -0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55365 0.00000 -0.00000 0.00000 0.00000 1.55365 A2 1.86980 -0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79679 0.00000 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2.12018 A59 2.08866 0.00000 -0.00000 0.00000 0.00000 2.08866 A60 2.07434 0.00000 -0.00000 -0.00000 -0.00000 2.07434 A61 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A62 2.10157 -0.00000 -0.00000 0.00000 0.00000 2.10157 A63 2.07288 0.00000 0.00000 -0.00000 0.00000 2.07288 A64 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A66 2.09413 -0.00000 -0.00000 0.00000 0.00000 2.09413 A67 2.09400 -0.00000 -0.00000 -0.00000 -0.00000 2.09400 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09528 -0.00000 0.00000 -0.00000 -0.00000 2.09528 A70 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.09369 -0.00000 -0.00000 -0.00000 -0.00000 2.09369 A72 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A73 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07645 0.00000 -0.00000 0.00000 0.00000 2.07645 A75 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A76 3.14156 -0.00000 -0.00000 -0.00001 -0.00001 3.14156 A77 3.14184 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-2.52106 -0.00000 -0.00000 -0.00001 -0.00001 -2.52107 D56 0.49064 -0.00000 -0.00000 -0.00001 -0.00001 0.49064 D57 1.19108 -0.00000 -0.00000 -0.00001 -0.00001 1.19107 D58 -2.08040 0.00000 -0.00000 -0.00000 -0.00000 -2.08040 D59 -0.21496 -0.00000 -0.00000 -0.00000 -0.00000 -0.21496 D60 -2.56676 -0.00000 -0.00000 -0.00000 -0.00000 -2.56676 D61 2.31334 -0.00000 -0.00000 -0.00000 -0.00000 2.31334 D62 -0.03846 -0.00000 -0.00000 -0.00000 -0.00000 -0.03847 D63 3.13311 -0.00000 -0.00000 -0.00000 -0.00000 3.13311 D64 -0.20402 -0.00000 -0.00000 -0.00000 -0.00000 -0.20402 D65 -0.02306 -0.00000 0.00000 0.00000 0.00000 -0.02306 D66 2.92299 -0.00000 -0.00000 -0.00000 -0.00000 2.92299 D67 -2.84909 -0.00000 0.00000 -0.00000 -0.00000 -2.84909 D68 0.46852 -0.00000 0.00000 -0.00000 -0.00000 0.46851 D69 0.48412 0.00000 0.00000 -0.00000 0.00000 0.48412 D70 -2.48146 0.00000 0.00000 -0.00000 -0.00000 -2.48147 D71 -0.25695 -0.00000 -0.00000 -0.00000 -0.00000 -0.25695 D72 2.69625 0.00000 -0.00000 0.00000 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0.00023 D91 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D92 -3.14135 -0.00000 -0.00000 0.00000 -0.00000 -3.14135 D93 -3.14143 -0.00000 0.00000 -0.00000 0.00000 -3.14143 D94 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D95 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D96 -3.14151 0.00000 0.00000 -0.00000 0.00000 -3.14151 D97 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D98 3.14149 -0.00000 -0.00000 0.00000 0.00000 3.14149 D99 3.14122 0.00000 0.00000 -0.00000 0.00000 3.14122 D100 -0.00025 0.00000 0.00000 -0.00000 0.00000 -0.00025 D101 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D103 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D104 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D105 0.00012 0.00000 -0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 0.00000 0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.747171D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733253 5.276108 7.319208 2 9 0 -1.124124 7.878308 3.771822 3 9 0 3.834259 9.718506 3.961306 4 8 0 3.139158 5.677383 4.877613 5 1 0 3.376275 5.429700 3.957917 6 7 0 5.318359 7.406726 0.969488 7 7 0 4.494906 6.002084 2.518933 8 7 0 4.996974 7.113136 3.110072 9 7 0 2.017022 7.547520 8.471826 10 7 0 -0.448352 9.374281 15.437612 11 6 0 4.707968 6.228371 1.237030 12 6 0 5.478138 7.936521 2.169337 13 6 0 4.934102 7.260009 4.554921 14 6 0 3.530495 6.987234 5.059298 15 6 0 2.380850 8.044492 4.920578 16 6 0 1.044652 7.520228 4.566578 17 6 0 0.090946 8.347757 4.105462 18 6 0 0.283546 9.778276 4.193651 19 6 0 1.559009 10.217545 4.182534 20 6 0 2.589633 9.395841 4.384418 21 6 0 3.039707 7.615075 6.291401 22 6 0 2.290617 6.927846 7.363304 23 6 0 1.090223 5.482055 8.895664 24 6 0 1.333297 6.743640 9.357391 25 6 0 0.942629 7.293544 10.668641 26 6 0 0.246536 6.522480 11.606374 27 6 0 -0.113341 7.052191 12.832519 28 6 0 0.221001 8.374227 13.142791 29 6 0 0.916106 9.154782 12.215178 30 6 0 1.270855 8.614311 10.991141 31 6 0 -0.149443 8.927604 14.412431 32 1 0 4.413015 5.519296 0.476840 33 1 0 5.925045 8.892364 2.399115 34 1 0 0.837721 6.466663 4.694963 35 1 0 -0.579314 10.398522 4.430183 36 1 0 3.646791 8.420231 6.691238 37 1 0 0.580709 4.667187 9.387374 38 1 0 -0.020422 5.496254 11.383006 39 1 0 -0.652380 6.446770 13.551784 40 1 0 1.175062 10.179336 12.455929 41 1 0 1.809224 9.212557 10.267191 42 1 0 5.278848 8.256581 4.810866 43 1 0 5.595444 6.522458 5.016070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245950 0.000000 3 F 5.951859 5.292239 0.000000 4 O 2.845870 4.923659 4.201601 0.000000 5 H 3.744515 5.126783 4.313191 0.981536 0.000000 6 N 7.596805 7.041382 4.061755 4.797185 4.075663 7 N 5.585374 6.055035 4.040876 2.739864 1.910401 8 N 5.634125 6.204131 2.977324 2.938888 2.485852 9 N 2.562883 5.662708 5.325441 4.204161 5.167989 10 N 9.352161 11.780716 12.254177 11.749505 12.726779 11 C 6.837296 6.569685 4.512881 4.002324 3.132811 12 C 6.900951 6.794204 3.014791 4.231937 3.728404 13 C 4.671464 6.139840 2.757941 2.414676 2.476545 14 C 3.356370 4.910915 2.959342 1.379080 1.913828 15 C 3.719779 3.692168 2.415558 2.485977 2.958839 16 C 3.617626 2.337402 3.602872 2.807093 3.190178 17 C 4.739236 1.344654 3.989001 4.125374 4.396613 18 C 5.669240 2.401948 3.558809 5.043773 5.341410 19 C 5.855500 3.583283 2.339818 4.857270 5.126048 20 C 5.130163 4.058346 1.353599 3.791061 4.065831 21 C 2.869491 4.873917 3.238066 2.400695 3.214699 22 C 1.743800 5.046046 4.663067 2.909009 3.875533 23 C 1.714968 6.074464 7.058692 4.514535 5.441518 24 C 2.543188 6.206849 6.649989 4.946357 5.920686 25 C 3.989215 7.223540 7.696123 6.400994 7.377694 26 C 4.705695 8.068283 9.029585 7.372766 8.335967 27 C 6.079555 9.154255 10.069320 8.703412 9.673080 28 C 6.767524 9.479998 9.958031 9.170702 10.148296 29 C 6.299394 8.779646 8.772673 8.418677 9.386748 30 C 4.984025 7.641741 7.563654 7.035007 8.002549 31 C 8.197059 10.736554 11.212556 10.596772 11.574234 32 H 7.352432 6.861615 5.487242 4.584158 3.633284 33 H 7.406466 7.252822 2.737579 4.923435 4.573416 34 H 3.017625 2.587232 4.482407 2.439864 2.839504 35 H 6.319300 2.661153 4.490200 6.026307 6.368587 36 H 3.733830 5.619458 3.028727 3.327182 4.060481 37 H 2.444679 6.689707 8.095901 5.282433 6.154317 38 H 4.431512 8.051240 9.368437 7.234355 8.165411 39 H 6.775448 9.895428 11.082032 9.497839 10.454988 40 H 7.123141 9.273333 8.913042 9.030844 9.981012 41 H 4.918537 7.250832 6.642359 6.581317 7.521476 42 H 5.267470 6.497750 2.223918 3.351863 3.512629 43 H 4.666300 6.966999 3.798554 2.601281 2.690450 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197788 6.630627 6.149570 0.000000 10 N 15.698816 14.237267 13.665014 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830940 15.431815 12 C 1.321305 2.197955 1.339576 7.200834 14.602656 13 C 3.608948 2.433211 1.453655 4.892255 12.323713 14 C 4.483188 2.890340 2.442518 3.774900 11.368317 15 C 4.964556 3.795861 3.315036 3.604264 10.971815 16 C 5.587173 4.289739 4.231782 4.024576 11.128610 17 C 6.168121 5.235849 5.155987 4.838935 11.391323 18 C 6.431860 5.899141 5.522094 5.126792 11.274997 19 C 5.688329 5.399738 4.754697 5.073148 11.463741 20 C 4.802528 4.315980 3.553870 4.522287 11.463111 21 C 5.792963 4.353258 3.768778 2.409295 9.945579 22 C 7.090657 5.402208 5.044668 1.299105 8.870257 23 C 9.187260 7.247413 7.169114 2.303202 7.766191 24 C 9.310065 7.570349 7.251761 1.377653 6.860294 25 C 10.641118 8.983556 8.579174 2.458622 5.385850 26 C 11.817302 10.044951 9.752060 3.743090 4.826388 27 C 13.052224 11.344987 10.983852 4.878467 3.505830 28 C 13.232854 11.694430 11.182832 5.072184 2.591205 29 C 12.202503 10.805761 10.184535 4.219951 3.506281 30 C 10.875389 9.433798 8.845832 2.835799 4.827456 31 C 14.591869 13.099005 12.550746 6.472170 1.157525 32 H 2.150521 2.099984 3.132929 8.589196 16.196250 33 H 2.149191 3.226975 2.128950 7.345684 14.520841 34 H 5.902457 4.280881 4.497687 4.101671 11.203247 35 H 7.463900 6.980634 6.605410 5.586058 11.055755 36 H 6.046467 4.896414 4.044286 2.566761 9.704610 37 H 10.040478 8.017379 8.055469 3.346273 7.734409 38 H 11.857227 9.960715 9.809690 4.102907 5.626904 39 H 13.960136 12.182614 11.890693 5.843229 3.488309 40 H 12.521685 11.278949 10.552424 4.848549 3.489129 41 H 10.100610 8.806561 8.111330 2.457409 5.644117 42 H 3.934462 3.309120 2.068724 4.954282 12.123441 43 H 4.151328 2.778068 2.083241 5.079184 12.380182 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070878 3.611971 1.516217 0.000000 15 C 4.720413 4.144174 2.695962 1.568031 0.000000 16 C 5.116118 5.057258 3.898162 2.589646 1.478376 17 C 5.834089 5.739297 4.984111 3.819859 2.449499 18 C 6.396792 5.871431 5.300930 4.368288 2.816579 19 C 5.874134 4.961412 4.502993 3.884634 2.437681 20 C 4.942293 3.921691 3.176064 2.672465 1.468741 21 C 5.500246 4.800071 2.594256 1.467356 1.580395 22 C 6.622996 6.176974 3.871092 2.617110 2.687369 23 C 8.502925 8.397718 6.064534 4.789383 4.902358 24 C 8.808755 8.382767 6.024628 4.833282 4.740769 25 C 10.211154 9.655177 7.301408 6.185112 5.972657 26 C 11.292217 10.882410 8.499424 7.339250 7.181343 27 C 12.584875 12.072702 9.697345 8.585146 8.354907 28 C 12.902896 12.175622 9.859326 8.844171 8.507553 29 C 11.977555 11.100235 8.855167 7.920853 7.522593 30 C 10.613630 9.797186 7.528508 6.552871 6.197461 31 C 14.299353 13.510931 11.215783 10.236605 9.862938 32 H 1.080589 3.137197 4.464567 4.892096 5.500284 33 H 3.150965 1.079889 2.879939 4.054622 4.431476 34 H 5.195468 5.483861 4.174847 2.766724 2.218489 35 H 7.452633 6.918496 6.345358 5.378029 3.813727 36 H 5.973168 4.902591 2.750843 2.174911 2.208851 37 H 9.268207 9.315225 7.001954 5.728533 5.882089 38 H 11.217598 11.003671 8.618636 7.404142 7.350007 39 H 13.432579 13.013943 10.621378 9.482134 9.287137 40 H 12.407871 11.373683 9.223816 8.393315 7.924204 41 H 9.942429 8.981339 6.797597 5.919205 5.502491 42 H 4.148715 2.668301 1.085132 2.174787 2.907818 43 H 3.892973 3.180758 1.092709 2.117050 3.557994 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411875 1.446119 0.000000 19 C 2.772647 2.378499 1.349032 0.000000 20 C 2.436816 2.723919 2.345354 1.333470 0.000000 21 C 2.638988 3.743040 4.083678 3.662327 2.647693 22 C 3.118496 4.179502 4.711687 4.634077 3.879970 23 C 4.785103 5.670700 6.420060 6.697627 6.157701 24 C 4.861923 5.630221 6.080724 6.236834 5.774340 25 C 6.107125 6.701646 6.966619 7.141379 6.828157 26 C 7.154804 7.721369 8.096299 8.395802 8.118063 27 C 8.359772 8.825064 9.067475 9.361542 9.174376 28 C 8.657895 9.038304 9.058829 9.245230 9.130345 29 C 7.822364 8.191439 8.070550 8.128109 8.011217 30 C 6.520982 6.991125 6.966740 7.000751 6.782238 31 C 10.017355 10.326065 10.263264 10.451485 10.405903 32 H 5.663528 6.312477 7.000437 6.629561 5.798405 33 H 5.513518 6.102862 5.985960 4.898874 3.914063 34 H 1.081343 2.108008 3.394880 3.853823 3.427202 35 H 3.307634 2.181818 1.088659 2.160209 3.324107 36 H 3.477832 4.397218 4.403822 3.725959 2.718605 37 H 5.620957 6.456397 7.292894 7.671629 7.171158 38 H 7.189892 7.817041 8.373467 8.753970 8.426114 39 H 9.206854 9.664330 9.977452 10.338850 10.161115 40 H 8.326448 8.617442 8.319909 8.282387 8.231899 41 H 5.995460 6.455019 6.287736 6.172168 5.937141 42 H 4.304684 5.236433 5.258284 4.251751 2.951550 43 H 4.680522 5.870300 6.284344 5.535454 4.205973 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365238 0.000000 25 C 4.864294 3.588323 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975517 4.405987 3.776835 2.419854 28 C 7.447346 6.306965 5.211362 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621427 5.702775 4.228325 32 H 6.331460 7.342477 9.050908 9.478811 10.911661 33 H 5.010641 6.458449 8.786971 8.609225 9.785998 34 H 2.952323 3.073051 4.321932 4.696866 6.031548 35 H 4.930418 5.374504 6.848321 6.426010 7.132710 36 H 1.084756 2.125580 4.475311 3.907886 4.939802 37 H 4.931710 3.482991 1.079534 2.208833 2.944551 38 H 6.306999 4.852666 2.724079 2.737088 2.160564 39 H 8.228585 6.869494 5.064266 4.650159 3.401998 40 H 6.932081 6.144224 5.894670 4.629253 3.402385 41 H 4.457908 3.726152 4.039145 2.673909 2.143539 42 H 2.759939 4.148493 6.475195 6.207032 7.351447 43 H 3.058115 4.073785 6.035786 6.087847 7.361714 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421107 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384277 0.000000 31 C 3.716904 2.452468 1.433680 2.452534 3.717610 32 H 11.926125 13.247659 13.643678 12.776295 11.401878 33 H 11.074088 12.194436 12.175022 11.023313 9.775567 34 H 6.936874 8.213841 8.682451 7.986599 6.666473 35 H 8.197771 9.056175 8.980412 8.024295 7.046467 36 H 6.270706 7.329765 7.304840 6.205652 4.916493 37 H 2.911657 4.247231 5.289111 5.314835 4.316035 38 H 1.083652 2.128535 3.381991 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403063 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631929 9.740287 9.747648 8.640841 7.374807 43 H 8.487811 9.693695 9.917524 8.980673 7.666772 31 32 33 34 35 31 C 0.000000 32 H 15.054344 0.000000 33 H 13.461813 4.166409 0.000000 34 H 10.072731 5.610062 6.085705 0.000000 35 H 10.099191 8.022414 6.978570 4.187793 0.000000 36 H 8.618911 6.900817 4.882179 3.961366 5.185167 37 H 6.628383 9.737057 9.759601 5.032186 7.666002 38 H 4.579107 11.772865 11.295682 6.812344 8.525628 39 H 2.673611 14.052494 13.176702 8.981318 9.941090 40 H 2.673770 13.255146 11.196345 8.609898 8.218179 41 H 4.593537 10.782898 8.885332 6.287565 6.417342 42 H 11.050189 5.198670 2.576496 4.789660 6.249071 43 H 11.272979 4.796778 3.545918 4.768873 7.314011 36 37 38 39 40 36 H 0.000000 37 H 5.545750 0.000000 38 H 6.634062 2.243047 0.000000 39 H 8.333337 4.693584 2.450805 0.000000 40 H 6.514258 6.336645 4.950920 4.297964 0.000000 41 H 4.097788 4.789959 4.289936 4.949507 2.475358 42 H 2.495234 7.476676 8.882269 10.717207 8.887353 43 H 3.194524 6.906367 8.551545 10.578254 9.394895 41 42 43 41 H 0.000000 42 H 6.536334 0.000000 43 H 7.010447 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202184 0.0637652 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4146038399 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000001 0.000005 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2809. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 1204 249. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2809. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3308 319. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000937 -0.000000031 -0.000000516 2 9 0.000000649 0.000001975 -0.000000463 3 9 0.000001282 -0.000000337 0.000000637 4 8 -0.000000402 -0.000000397 -0.000000345 5 1 -0.000000494 0.000000122 -0.000000191 6 7 0.000000973 -0.000000131 0.000000412 7 7 -0.000000205 -0.000000029 0.000000281 8 7 0.000000245 -0.000000670 0.000000232 9 7 -0.000000202 -0.000000162 0.000000266 10 7 -0.000000915 0.000000114 0.000001165 11 6 0.000000582 0.000000298 0.000000283 12 6 0.000000896 -0.000000389 0.000000430 13 6 0.000000492 -0.000000745 0.000000280 14 6 0.000000085 0.000000369 0.000000203 15 6 0.000000401 0.000000120 -0.000000092 16 6 0.000000424 0.000000842 -0.000000190 17 6 0.000000692 0.000001209 -0.000000183 18 6 0.000001259 0.000001526 0.000000015 19 6 0.000001536 0.000000628 0.000000478 20 6 0.000001368 0.000000390 0.000000478 21 6 0.000000105 -0.000000206 0.000000349 22 6 -0.000000432 -0.000000141 -0.000000189 23 6 -0.000001299 0.000000026 -0.000000509 24 6 -0.000000658 -0.000000139 -0.000000440 25 6 -0.000000748 -0.000000299 -0.000000256 26 6 -0.000001235 -0.000000182 -0.000000425 27 6 -0.000001266 -0.000000468 -0.000000516 28 6 -0.000000553 -0.000000196 -0.000000218 29 6 -0.000000117 -0.000000478 -0.000000013 30 6 -0.000000225 -0.000000240 0.000000090 31 6 -0.000000489 -0.000001328 -0.000001318 32 1 0.000000152 0.000000299 0.000000030 33 1 0.000001292 -0.000000667 0.000000860 34 1 -0.000000076 0.000001017 -0.000000423 35 1 0.000001495 0.000001525 0.000000124 36 1 0.000000344 -0.000000573 0.000000321 37 1 -0.000001562 0.000000254 -0.000000855 38 1 -0.000001528 0.000000115 -0.000000725 39 1 -0.000001518 -0.000000115 -0.000000671 40 1 0.000000154 -0.000000659 0.000000332 41 1 0.000000093 -0.000000537 0.000000295 42 1 0.000000592 -0.000000781 0.000000614 43 1 -0.000000248 -0.000000930 0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001975 RMS 0.000000689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001436 RMS 0.000000125 Search for a local minimum. Step number 32 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 32 DE= -3.77D-11 DEPred=-1.75D-11 R= 2.16D+00 Trust test= 2.16D+00 RLast= 6.97D-05 DXMaxT set to 7.50D-02 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00059 0.00109 0.00236 0.00437 0.00986 Eigenvalues --- 0.01227 0.01475 0.01542 0.01557 0.01805 Eigenvalues --- 0.01848 0.01903 0.01924 0.02043 0.02100 Eigenvalues --- 0.02119 0.02170 0.02176 0.02189 0.02206 Eigenvalues --- 0.02215 0.02232 0.02237 0.02248 0.02382 Eigenvalues --- 0.02426 0.02478 0.02536 0.02584 0.02615 Eigenvalues --- 0.02840 0.03553 0.04220 0.05018 0.05384 Eigenvalues --- 0.05721 0.05752 0.06044 0.06543 0.07333 Eigenvalues --- 0.07975 0.08730 0.09120 0.09952 0.12462 Eigenvalues --- 0.13054 0.14632 0.15817 0.15878 0.15934 Eigenvalues --- 0.15992 0.16001 0.16002 0.16012 0.16107 Eigenvalues --- 0.16511 0.17571 0.19524 0.20476 0.21157 Eigenvalues --- 0.22017 0.22363 0.22833 0.22901 0.23938 Eigenvalues --- 0.23990 0.24154 0.24331 0.24431 0.24988 Eigenvalues --- 0.25062 0.25799 0.25864 0.26500 0.27416 Eigenvalues --- 0.29188 0.29981 0.30587 0.31610 0.32530 Eigenvalues --- 0.33219 0.33674 0.34411 0.34987 0.35081 Eigenvalues --- 0.35253 0.35328 0.35382 0.35415 0.35476 Eigenvalues --- 0.35502 0.35608 0.35696 0.35781 0.35857 Eigenvalues --- 0.35985 0.36131 0.36739 0.40428 0.42195 Eigenvalues --- 0.42756 0.43880 0.44235 0.46023 0.46420 Eigenvalues --- 0.46917 0.47572 0.48259 0.49194 0.50058 Eigenvalues --- 0.50732 0.51083 0.51814 0.52415 0.53168 Eigenvalues --- 0.54834 0.56243 0.56535 0.58782 0.61020 Eigenvalues --- 0.64968 0.67084 1.35586 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-8.14811160D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.89209057D-04 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 3.29530 0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 -0.00000 0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60608 0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 -0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 -0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96315 -0.00000 0.00000 -0.00001 -0.00001 2.96314 R22 2.77290 0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 -0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 -0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98651 0.00000 0.00000 0.00000 0.00000 2.98651 R26 2.54025 0.00000 0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 0.00000 0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 0.00000 0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 -0.00000 0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57993 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 -0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 -0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 -0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 -0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79617 -0.00000 0.00000 0.00000 0.00000 1.79617 A5 1.90787 0.00000 0.00000 -0.00000 -0.00000 1.90787 A6 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 0.00000 0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 -0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 -0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88966 -0.00000 0.00000 -0.00000 -0.00000 1.88966 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90191 A18 1.96153 0.00000 0.00000 -0.00000 -0.00000 1.96153 A19 1.87388 -0.00000 0.00000 0.00000 0.00000 1.87388 A20 1.90505 0.00000 0.00000 -0.00000 -0.00000 1.90505 A21 1.97115 -0.00000 0.00000 0.00000 0.00000 1.97115 A22 2.00502 -0.00000 0.00000 0.00000 0.00000 2.00502 A23 2.00656 -0.00000 0.00000 -0.00000 -0.00000 2.00656 A24 2.12703 -0.00000 0.00000 -0.00000 -0.00000 2.12703 A25 2.10828 0.00000 0.00000 -0.00000 -0.00000 2.10828 A26 2.03168 0.00000 0.00000 0.00001 0.00001 2.03169 A27 2.15129 -0.00000 0.00000 0.00000 0.00000 2.15130 A28 1.94695 0.00000 0.00000 -0.00000 -0.00000 1.94695 A29 2.08076 -0.00000 0.00000 -0.00000 -0.00000 2.08076 A30 2.10293 -0.00000 0.00000 -0.00000 -0.00000 2.10293 A31 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A32 2.08294 -0.00000 0.00000 -0.00000 -0.00000 2.08294 A33 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10749 0.00000 0.00000 0.00000 0.00000 2.10749 A35 2.07241 -0.00000 0.00000 -0.00000 -0.00000 2.07240 A36 2.08697 -0.00000 0.00000 -0.00000 -0.00000 2.08697 A37 2.03479 -0.00000 0.00000 -0.00001 -0.00001 2.03478 A38 2.06154 -0.00000 0.00000 0.00000 0.00000 2.06154 A39 2.17201 0.00000 0.00000 0.00000 0.00000 2.17201 A40 2.12803 0.00000 0.00000 0.00001 0.00001 2.12804 A41 2.05346 -0.00000 0.00000 0.00000 0.00000 2.05346 A42 2.11350 0.00000 0.00000 0.00000 0.00000 2.11350 A43 2.10873 -0.00000 0.00000 -0.00001 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0.00000 0.00000 0.00000 2.10157 A63 2.07288 -0.00000 0.00000 0.00000 0.00000 2.07288 A64 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 0.00000 0.00000 -0.00000 -0.00000 2.09876 A66 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A67 2.09400 0.00000 0.00000 0.00000 0.00000 2.09400 A68 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 0.00000 0.00000 -0.00000 -0.00000 2.09528 A70 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A71 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A72 2.09932 0.00000 0.00000 -0.00000 -0.00000 2.09932 A73 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A75 2.09790 0.00000 0.00000 -0.00000 -0.00000 2.09790 A76 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00920 0.00000 0.00000 0.00000 0.00000 0.00920 D2 3.12516 0.00000 0.00000 0.00000 0.00000 3.12516 D3 -0.00783 -0.00000 0.00000 -0.00000 -0.00000 -0.00783 D4 3.14005 -0.00000 0.00000 -0.00000 -0.00000 3.14005 D5 -0.81323 -0.00000 0.00000 -0.00001 -0.00001 -0.81325 D6 1.73351 -0.00000 0.00000 -0.00001 -0.00001 1.73350 D7 2.95450 -0.00000 0.00000 -0.00001 -0.00001 2.95449 D8 -0.00820 -0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D10 0.00769 0.00000 0.00000 -0.00000 -0.00000 0.00769 D11 -3.13188 -0.00000 0.00000 -0.00000 -0.00000 -3.13188 D12 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 D13 3.12649 0.00000 0.00000 0.00001 0.00001 3.12650 D14 0.00525 -0.00000 0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 -0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00505 -0.00000 0.00000 0.00000 0.00000 -0.00505 D17 3.13461 0.00000 0.00000 0.00000 0.00000 3.13461 D18 -3.12953 -0.00000 0.00000 -0.00001 -0.00001 -3.12953 D19 0.01014 0.00000 0.00000 -0.00001 -0.00001 0.01013 D20 -0.87099 0.00000 0.00000 0.00002 0.00002 -0.87097 D21 -3.02768 0.00000 0.00000 0.00003 0.00003 -3.02766 D22 1.18541 0.00000 0.00000 0.00003 0.00003 1.18543 D23 2.25194 0.00000 0.00000 0.00003 0.00003 2.25197 D24 0.09524 0.00000 0.00000 0.00003 0.00003 0.09528 D25 -1.97485 0.00000 0.00000 0.00004 0.00004 -1.97482 D26 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D27 -3.12537 -0.00000 0.00000 -0.00000 -0.00000 -3.12537 D28 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00162 D29 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D30 1.15002 -0.00000 0.00000 -0.00000 -0.00000 1.15002 D31 -1.34979 0.00000 0.00000 -0.00000 -0.00000 -1.34980 D32 -2.65835 -0.00000 0.00000 -0.00001 -0.00001 -2.65836 D33 -3.01849 -0.00000 0.00000 -0.00000 -0.00000 -3.01850 D34 0.76488 0.00000 0.00000 -0.00001 -0.00001 0.76487 D35 -0.54368 -0.00000 0.00000 -0.00001 -0.00001 -0.54369 D36 -0.92345 -0.00000 0.00000 -0.00000 -0.00000 -0.92345 D37 2.85992 0.00000 0.00000 -0.00001 -0.00001 2.85991 D38 1.55136 -0.00000 0.00000 -0.00001 -0.00001 1.55135 D39 -0.03814 0.00000 0.00000 0.00000 0.00000 -0.03813 D40 -2.56368 0.00000 0.00000 -0.00000 -0.00000 -2.56368 D41 2.45032 -0.00000 0.00000 0.00001 0.00001 2.45033 D42 -0.07522 -0.00000 0.00000 0.00000 0.00000 -0.07522 D43 0.10053 -0.00000 0.00000 -0.00000 -0.00000 0.10052 D44 2.67384 -0.00000 0.00000 -0.00000 -0.00000 2.67384 D45 -2.36174 -0.00000 0.00000 0.00000 0.00000 -2.36174 D46 0.21157 0.00000 0.00000 0.00000 0.00000 0.21157 D47 -2.85262 0.00000 0.00000 -0.00003 -0.00003 -2.85265 D48 0.30341 0.00000 0.00000 -0.00003 -0.00003 0.30339 D49 -0.25727 -0.00000 0.00000 -0.00002 -0.00002 -0.25729 D50 2.89876 -0.00000 0.00000 -0.00002 -0.00002 2.89874 D51 2.32186 -0.00000 0.00000 -0.00003 -0.00003 2.32183 D52 -0.80529 -0.00000 0.00000 -0.00003 -0.00003 -0.80532 D53 0.03045 0.00000 0.00000 0.00004 0.00004 0.03049 D54 3.04215 0.00000 0.00000 0.00003 0.00003 3.04218 D55 -2.52107 0.00000 0.00000 0.00003 0.00003 -2.52104 D56 0.49064 0.00000 0.00000 0.00002 0.00002 0.49066 D57 1.19107 0.00000 0.00000 0.00005 0.00005 1.19112 D58 -2.08040 -0.00000 0.00000 0.00003 0.00003 -2.08037 D59 -0.21496 0.00000 0.00000 0.00001 0.00001 -0.21494 D60 -2.56676 -0.00000 0.00000 0.00001 0.00001 -2.56675 D61 2.31334 0.00000 0.00000 0.00000 0.00000 2.31334 D62 -0.03847 0.00000 0.00000 -0.00000 -0.00000 -0.03847 D63 3.13311 0.00000 0.00000 0.00000 0.00000 3.13312 D64 -0.20402 0.00000 0.00000 0.00001 0.00001 -0.20402 D65 -0.02306 0.00000 0.00000 0.00000 0.00000 -0.02306 D66 2.92299 0.00000 0.00000 0.00000 0.00000 2.92299 D67 -2.84909 -0.00000 0.00000 0.00001 0.00001 -2.84908 D68 0.46851 0.00000 0.00000 0.00001 0.00001 0.46853 D69 0.48412 -0.00000 0.00000 0.00000 0.00000 0.48412 D70 -2.48147 -0.00000 0.00000 0.00001 0.00001 -2.48146 D71 -0.25695 0.00000 0.00000 -0.00000 -0.00000 -0.25695 D72 2.69625 -0.00000 0.00000 -0.00001 -0.00001 2.69625 D73 2.76718 -0.00000 0.00000 -0.00002 -0.00002 2.76715 D74 -0.24004 0.00000 0.00000 -0.00001 -0.00001 -0.24005 D75 -0.09100 0.00000 0.00000 -0.00002 -0.00002 -0.09102 D76 3.02348 -0.00000 0.00000 -0.00002 -0.00002 3.02346 D77 1.24802 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-0.00000 0.00015 D96 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D100 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D101 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D103 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D104 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D105 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.187236D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733218 5.276125 7.319191 2 9 0 -1.124142 7.878309 3.771832 3 9 0 3.834235 9.718495 3.961243 4 8 0 3.139159 5.677386 4.877617 5 1 0 3.376273 5.429703 3.957920 6 7 0 5.318414 7.406703 0.969499 7 7 0 4.494904 6.002090 2.518939 8 7 0 4.996984 7.113135 3.110079 9 7 0 2.017015 7.547527 8.471823 10 7 0 -0.448320 9.374268 15.437627 11 6 0 4.707995 6.228362 1.237039 12 6 0 5.478182 7.936503 2.169346 13 6 0 4.934098 7.260021 4.554927 14 6 0 3.530488 6.987241 5.059294 15 6 0 2.380844 8.044489 4.920561 16 6 0 1.044643 7.520223 4.566563 17 6 0 0.090930 8.347755 4.105467 18 6 0 0.283529 9.778276 4.193670 19 6 0 1.558992 10.217538 4.182538 20 6 0 2.589622 9.395838 4.384396 21 6 0 3.039692 7.615086 6.291394 22 6 0 2.290600 6.927857 7.363295 23 6 0 1.090194 5.482070 8.895650 24 6 0 1.333285 6.743648 9.357384 25 6 0 0.942626 7.293547 10.668640 26 6 0 0.246546 6.522477 11.606377 27 6 0 -0.113323 7.052183 12.832526 28 6 0 0.221015 8.374220 13.142798 29 6 0 0.916108 9.154781 12.215181 30 6 0 1.270849 8.614315 10.991140 31 6 0 -0.149420 8.927591 14.412443 32 1 0 4.413041 5.519287 0.476849 33 1 0 5.925106 8.892339 2.399126 34 1 0 0.837718 6.466656 4.694935 35 1 0 -0.579326 10.398519 4.430227 36 1 0 3.646770 8.420246 6.691232 37 1 0 0.580672 4.667204 9.387356 38 1 0 -0.020408 5.496249 11.383009 39 1 0 -0.652353 6.446757 13.551794 40 1 0 1.175061 10.179336 12.455933 41 1 0 1.809209 9.212565 10.267187 42 1 0 5.278834 8.256597 4.810865 43 1 0 5.595441 6.522479 5.016089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245915 0.000000 3 F 5.951868 5.292227 0.000000 4 O 2.845867 4.923673 4.201599 0.000000 5 H 3.744510 5.126796 4.313175 0.981536 0.000000 6 N 7.596813 7.041449 4.061736 4.797195 4.075672 7 N 5.585369 6.055049 4.040840 2.739861 1.910400 8 N 5.634127 6.204159 2.977308 2.938891 2.485857 9 N 2.562883 5.662702 5.325478 4.204159 5.167986 10 N 9.352160 11.780722 12.254231 11.749501 12.726775 11 C 6.837296 6.569727 4.512846 4.002328 3.132816 12 C 6.900961 6.794264 3.014788 4.231947 3.728413 13 C 4.671469 6.139852 2.757944 2.414678 2.476549 14 C 3.356371 4.910921 2.959346 1.379081 1.913826 15 C 3.719769 3.692170 2.415561 2.485974 2.958828 16 C 3.617606 2.337403 3.602865 2.807098 3.190176 17 C 4.739203 1.344653 3.988993 4.125383 4.396621 18 C 5.669201 2.401949 3.558808 5.043780 5.341417 19 C 5.855468 3.583278 2.339818 4.857268 5.126045 20 C 5.130154 4.058346 1.353598 3.791061 4.065824 21 C 2.869491 4.873909 3.238091 2.400696 3.214698 22 C 1.743800 5.046030 4.663092 2.909007 3.875529 23 C 1.714968 6.074435 7.058713 4.514531 5.441514 24 C 2.543188 6.206835 6.650023 4.946353 5.920681 25 C 3.989215 7.223533 7.696164 6.400990 7.377690 26 C 4.705694 8.068282 9.029625 7.372761 8.335961 27 C 6.079553 9.154257 10.069365 8.703407 9.673074 28 C 6.767522 9.479999 9.958082 9.170698 10.148292 29 C 6.299394 8.779644 8.772727 8.418674 9.386745 30 C 4.984025 7.641734 7.563704 7.035005 8.002546 31 C 8.197058 10.736558 11.212610 10.596768 11.574229 32 H 7.352429 6.861653 5.487200 4.584161 3.633286 33 H 7.406481 7.252894 2.737606 4.923448 4.573427 34 H 3.017615 2.587234 4.482396 2.439867 2.839494 35 H 6.319248 2.661159 4.490201 6.026308 6.368592 36 H 3.733833 5.619447 3.028768 3.327183 4.060481 37 H 2.444679 6.689671 8.095920 5.282430 6.154313 38 H 4.431510 8.051240 9.368471 7.234348 8.165404 39 H 6.775446 9.895432 11.082076 9.497833 10.454982 40 H 7.123141 9.273332 8.913099 9.030842 9.981010 41 H 4.918538 7.250823 6.642411 6.581316 7.521475 42 H 5.267476 6.497753 2.223931 3.351865 3.512632 43 H 4.666309 6.967011 3.798561 2.601284 2.690462 6 7 8 9 10 6 N 0.000000 7 N 2.247636 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197800 6.630621 6.149569 0.000000 10 N 15.698830 14.237259 13.665010 7.611655 0.000000 11 C 1.353764 1.319043 2.091559 7.830943 15.431819 12 C 1.321305 2.197955 1.339576 7.200846 14.602667 13 C 3.608948 2.433213 1.453656 4.892249 12.323702 14 C 4.483197 2.890333 2.442519 3.774900 11.368316 15 C 4.964572 3.795844 3.315034 3.604275 10.971835 16 C 5.587206 4.289731 4.231792 4.024588 11.128633 17 C 6.168182 5.235857 5.156011 4.838928 11.391329 18 C 6.431929 5.899152 5.522120 5.126773 11.274990 19 C 5.688381 5.399736 4.754711 5.073136 11.463745 20 C 4.802550 4.315965 3.553872 4.522299 11.463136 21 C 5.792975 4.353253 3.768781 2.409295 9.945579 22 C 7.090668 5.402202 5.044669 1.299105 8.870257 23 C 9.187270 7.247407 7.169115 2.303203 7.766190 24 C 9.310076 7.570342 7.251761 1.377653 6.860294 25 C 10.641130 8.983549 8.579173 2.458622 5.385850 26 C 11.817312 10.044943 9.752057 3.743090 4.826389 27 C 13.052236 11.344978 10.983849 4.878467 3.505832 28 C 13.232867 11.694422 11.182829 5.072184 2.591206 29 C 12.202518 10.805755 10.184535 4.219952 3.506280 30 C 10.875403 9.433792 8.845832 2.835800 4.827455 31 C 14.591883 13.098997 12.550743 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589197 16.196253 33 H 2.149191 3.226975 2.128950 7.345702 14.520859 34 H 5.902474 4.280863 4.497688 4.101695 11.203282 35 H 7.463976 6.980646 6.605435 5.586021 11.055728 36 H 6.046477 4.896410 4.044289 2.566757 9.704605 37 H 10.040486 8.017374 8.055470 3.346273 7.734408 38 H 11.857236 9.960705 9.809685 4.102906 5.626906 39 H 13.960147 12.182605 11.890688 5.843229 3.488312 40 H 12.521702 11.278944 10.552424 4.848550 3.489126 41 H 10.100627 8.806557 8.111332 2.457411 5.644115 42 H 3.934460 3.309119 2.068723 4.954277 12.123430 43 H 4.151323 2.778082 2.083242 5.079169 12.380154 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481928 2.538632 0.000000 14 C 4.070879 3.611982 1.516218 0.000000 15 C 4.720411 4.144194 2.695957 1.568025 0.000000 16 C 5.116129 5.057292 3.898166 2.589648 1.478378 17 C 5.834123 5.739353 4.984120 3.819862 2.449501 18 C 6.396832 5.871494 5.300935 4.368287 2.816580 19 C 5.874157 4.961463 4.502991 3.884627 2.437676 20 C 4.942293 3.921719 3.176061 2.672463 1.468742 21 C 5.500249 4.800085 2.594255 1.467358 1.580395 22 C 6.622998 6.176985 3.871091 2.617110 2.687370 23 C 8.502926 8.397728 6.064535 4.789384 4.902357 24 C 8.808757 8.382778 6.024623 4.833282 4.740777 25 C 10.211156 9.655188 7.301401 6.185112 5.972670 26 C 11.292219 10.882419 8.499415 7.339249 7.181357 27 C 12.584877 12.072711 9.697335 8.585145 8.354923 28 C 12.902899 12.175633 9.859317 8.844171 8.507571 29 C 11.977560 11.100249 8.855160 7.920854 7.522611 30 C 10.613635 9.797200 7.528502 6.552872 6.197477 31 C 14.299356 13.510943 11.215773 10.236604 9.862957 32 H 1.080589 3.137198 4.464569 4.892095 5.500277 33 H 3.150965 1.079889 2.879937 4.054638 4.431509 34 H 5.195466 5.483881 4.174848 2.766726 2.218491 35 H 7.452679 6.918562 6.345358 5.378022 3.813724 36 H 5.973171 4.902604 2.750842 2.174913 2.208854 37 H 9.268208 9.315234 7.001956 5.728534 5.882085 38 H 11.217598 11.003677 8.618626 7.404140 7.350019 39 H 13.432580 13.013951 10.621367 9.482132 9.287153 40 H 12.407877 11.373698 9.223809 8.393317 7.924223 41 H 9.942435 8.981354 6.797593 5.919207 5.502507 42 H 4.148714 2.668299 1.085132 2.174787 2.907812 43 H 3.892979 3.180748 1.092709 2.117050 3.557987 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411876 1.446121 0.000000 19 C 2.772641 2.378494 1.349030 0.000000 20 C 2.436816 2.723920 2.345358 1.333468 0.000000 21 C 2.638988 3.743030 4.083659 3.662309 2.647693 22 C 3.118495 4.179485 4.711660 4.634055 3.879971 23 C 4.785095 5.670673 6.420024 6.697601 6.157700 24 C 4.861928 5.630207 6.080699 6.236817 5.774349 25 C 6.107137 6.701640 6.966600 7.141369 6.828173 26 C 7.154819 7.721367 8.096285 8.395795 8.118080 27 C 8.359791 8.825066 9.067465 9.361539 9.174396 28 C 8.657915 9.038306 9.058818 9.245229 9.130368 29 C 7.822382 8.191439 8.070536 8.128106 8.011239 30 C 6.520997 6.991120 6.966721 7.000744 6.782257 31 C 10.017376 10.326070 10.263256 10.451487 10.405928 32 H 5.663533 6.312507 7.000473 6.629577 5.798398 33 H 5.513565 6.102932 5.986039 4.898945 3.914110 34 H 1.081342 2.108008 3.394882 3.853817 3.427201 35 H 3.307635 2.181821 1.088659 2.160210 3.324109 36 H 3.477832 4.397207 4.403800 3.725939 2.718609 37 H 5.620946 6.456365 7.292854 7.671600 7.171155 38 H 7.189906 7.817039 8.373454 8.753963 8.426128 39 H 9.206872 9.664334 9.977443 10.338849 10.161135 40 H 8.326467 8.617442 8.319896 8.282387 8.231923 41 H 5.995473 6.455011 6.287713 6.172158 5.937160 42 H 4.304683 5.236434 5.258280 4.251742 2.951543 43 H 4.680526 5.870307 6.284346 5.535449 4.205969 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615457 2.219635 1.365237 0.000000 25 C 4.864294 3.588324 2.539039 1.474582 0.000000 26 C 6.102828 4.727181 3.023612 2.507566 1.399438 27 C 7.283185 5.975517 4.405985 3.776835 2.419854 28 C 7.447347 6.306965 5.211361 4.269106 2.794645 29 C 6.478544 5.512642 4.953625 3.762260 2.420059 30 C 5.120047 4.128595 3.772887 2.484442 1.398630 31 C 8.822956 7.722896 6.621425 5.702775 4.228325 32 H 6.331460 7.342476 9.050906 9.478811 10.911662 33 H 5.010662 6.458467 8.786986 8.609242 9.786015 34 H 2.952331 3.073062 4.321939 4.696886 6.031575 35 H 4.930389 5.374463 6.848268 6.425966 7.132670 36 H 1.084756 2.125580 4.475312 3.907884 4.939799 37 H 4.931711 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724077 2.737087 2.160564 39 H 8.228584 6.869494 5.064264 4.650159 3.401998 40 H 6.932083 6.144225 5.894670 4.629254 3.402385 41 H 4.457910 3.726153 4.039145 2.673910 2.143539 42 H 2.759938 4.148493 6.475197 6.207029 7.351441 43 H 3.058111 4.073780 6.035785 6.087835 7.361696 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717609 32 H 11.926125 13.247660 13.643680 12.776298 11.401881 33 H 11.074103 12.194451 12.175040 11.023333 9.775588 34 H 6.936903 8.213873 8.682483 7.986630 6.666501 35 H 8.197737 9.056145 8.980380 8.024258 7.046426 36 H 6.270702 7.329761 7.304836 6.205648 4.916490 37 H 2.911654 4.247228 5.289108 5.314833 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631922 9.740279 9.747640 8.640834 7.374802 43 H 8.487790 9.693672 9.917500 8.980652 7.666754 31 32 33 34 35 31 C 0.000000 32 H 15.054347 0.000000 33 H 13.461831 4.166409 0.000000 34 H 10.072765 5.610053 6.085736 0.000000 35 H 10.099163 8.022457 6.978652 4.187795 0.000000 36 H 8.618907 6.900818 4.882198 3.961374 5.185132 37 H 6.628381 9.737055 9.759615 5.032187 7.665943 38 H 4.579107 11.772864 11.295694 6.812371 8.525598 39 H 2.673612 14.052494 13.176716 8.981350 9.941063 40 H 2.673770 13.255151 11.196368 8.609929 8.218143 41 H 4.593537 10.782901 8.885355 6.287591 6.417296 42 H 11.050180 5.198669 2.576494 4.789659 6.249060 43 H 11.272953 4.796787 3.545900 4.768877 7.314005 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634058 2.243043 0.000000 39 H 8.333332 4.693581 2.450805 0.000000 40 H 6.514255 6.336644 4.950920 4.297965 0.000000 41 H 4.097787 4.789959 4.289937 4.949507 2.475358 42 H 2.495234 7.476680 8.882261 10.717198 8.887347 43 H 3.194518 6.906369 8.551525 10.578229 9.394873 41 42 43 41 H 0.000000 42 H 6.536331 0.000000 43 H 7.010432 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202179 0.0637651 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4143202182 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000024 0.000006 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2068 296. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2842. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1177 245. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000932 -0.000000072 -0.000000540 2 9 0.000000754 0.000001891 -0.000000380 3 9 0.000001398 -0.000000124 0.000000866 4 8 -0.000000300 -0.000000290 -0.000000467 5 1 -0.000000507 -0.000000063 -0.000000268 6 7 0.000000716 0.000000037 0.000000186 7 7 0.000000317 -0.000000056 0.000000638 8 7 0.000000451 -0.000000424 0.000000311 9 7 -0.000000369 -0.000000229 0.000000002 10 7 -0.000000677 -0.000000608 -0.000000107 11 6 0.000000491 0.000000272 0.000000081 12 6 0.000000640 -0.000000758 0.000000850 13 6 0.000000296 -0.000000730 -0.000000034 14 6 0.000000435 0.000000074 0.000000210 15 6 0.000000158 0.000000722 0.000000096 16 6 0.000000425 0.000000848 -0.000000147 17 6 0.000000611 0.000001836 -0.000000369 18 6 0.000001175 0.000000651 0.000000085 19 6 0.000001850 0.000001139 0.000000296 20 6 0.000000857 0.000000130 0.000000419 21 6 0.000000085 -0.000000431 0.000000279 22 6 -0.000000397 -0.000000241 0.000000051 23 6 -0.000001026 0.000000100 -0.000000616 24 6 -0.000000773 -0.000000009 -0.000000326 25 6 -0.000000651 -0.000000139 -0.000000295 26 6 -0.000001168 -0.000000106 -0.000000607 27 6 -0.000001248 -0.000000263 -0.000000388 28 6 -0.000000671 -0.000000469 -0.000000228 29 6 -0.000000186 -0.000000416 0.000000128 30 6 -0.000000228 -0.000000614 -0.000000049 31 6 -0.000000716 -0.000000362 0.000000108 32 1 0.000000172 0.000000295 -0.000000021 33 1 0.000001218 -0.000000629 0.000000813 34 1 -0.000000146 0.000000940 -0.000000337 35 1 0.000001566 0.000001560 0.000000069 36 1 0.000000361 -0.000000482 0.000000319 37 1 -0.000001558 0.000000179 -0.000000855 38 1 -0.000001546 0.000000062 -0.000000740 39 1 -0.000001542 -0.000000079 -0.000000646 40 1 0.000000130 -0.000000685 0.000000371 41 1 0.000000135 -0.000000523 0.000000225 42 1 0.000000565 -0.000000868 0.000000633 43 1 -0.000000168 -0.000001064 0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001891 RMS 0.000000669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000781 RMS 0.000000139 Search for a local minimum. Step number 33 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 33 DE= 5.18D-11 DEPred=-2.19D-11 R=-2.37D+00 Trust test=-2.37D+00 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00057 0.00160 0.00269 0.00384 0.00877 Eigenvalues --- 0.01165 0.01464 0.01534 0.01548 0.01804 Eigenvalues --- 0.01856 0.01899 0.01955 0.02037 0.02105 Eigenvalues --- 0.02120 0.02155 0.02171 0.02181 0.02207 Eigenvalues --- 0.02215 0.02233 0.02242 0.02254 0.02392 Eigenvalues --- 0.02437 0.02469 0.02540 0.02591 0.02601 Eigenvalues --- 0.02964 0.03546 0.04277 0.05074 0.05473 Eigenvalues --- 0.05686 0.05766 0.06077 0.06559 0.07349 Eigenvalues --- 0.07622 0.08704 0.09145 0.09962 0.12437 Eigenvalues --- 0.12988 0.14864 0.15760 0.15874 0.15936 Eigenvalues --- 0.15993 0.15999 0.16002 0.16013 0.16086 Eigenvalues --- 0.16449 0.17769 0.19567 0.20403 0.21139 Eigenvalues --- 0.22016 0.22357 0.22888 0.22932 0.23925 Eigenvalues --- 0.24099 0.24175 0.24335 0.24440 0.24985 Eigenvalues --- 0.25065 0.25845 0.25886 0.26568 0.27046 Eigenvalues --- 0.29309 0.30076 0.30576 0.31646 0.32421 Eigenvalues --- 0.33229 0.33832 0.34405 0.34980 0.35053 Eigenvalues --- 0.35274 0.35334 0.35406 0.35426 0.35475 Eigenvalues --- 0.35501 0.35608 0.35615 0.35776 0.35866 Eigenvalues --- 0.35987 0.36126 0.36753 0.40445 0.42195 Eigenvalues --- 0.42752 0.43900 0.44369 0.46041 0.46325 Eigenvalues --- 0.46929 0.47786 0.48300 0.49227 0.49815 Eigenvalues --- 0.50733 0.50841 0.51877 0.52542 0.53611 Eigenvalues --- 0.54551 0.56329 0.56652 0.58739 0.60847 Eigenvalues --- 0.64942 0.67187 1.34700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-2.28079704D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34262 0.65738 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002780 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 -0.00000 0.00000 -0.00000 3.29530 R2 3.24082 0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 -0.00000 0.00000 -0.00000 0.00000 2.54103 R4 2.55793 0.00000 0.00000 -0.00000 0.00000 2.55793 R5 1.85483 0.00000 0.00000 -0.00000 0.00000 1.85483 R6 2.60609 0.00000 -0.00000 0.00000 -0.00000 2.60609 R7 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 -0.00000 -0.00000 0.00000 0.00000 2.53143 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 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0.00000 0.00000 2.51989 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 -0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64456 0.00000 -0.00000 0.00000 -0.00000 2.64456 R38 2.64303 -0.00000 -0.00000 0.00000 -0.00000 2.64303 R39 2.61407 0.00000 0.00000 -0.00000 0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 0.00000 -0.00000 0.00000 0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 0.00000 -0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 0.00000 0.00000 2.70926 R45 2.61590 0.00000 0.00000 -0.00000 0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 0.00000 2.04566 A1 1.55365 -0.00000 -0.00000 -0.00000 -0.00000 1.55365 A2 1.86980 0.00000 0.00000 -0.00000 0.00000 1.86980 A3 1.79679 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0.00000 0.00001 -0.92345 D37 2.85991 0.00000 0.00000 0.00001 0.00001 2.85992 D38 1.55135 0.00000 0.00001 0.00001 0.00001 1.55137 D39 -0.03813 -0.00000 -0.00000 -0.00000 -0.00001 -0.03814 D40 -2.56368 -0.00000 0.00000 0.00000 0.00000 -2.56368 D41 2.45033 -0.00000 -0.00001 -0.00001 -0.00001 2.45032 D42 -0.07522 -0.00000 -0.00000 -0.00000 -0.00000 -0.07522 D43 0.10052 -0.00000 0.00000 0.00000 0.00000 0.10053 D44 2.67384 -0.00000 0.00000 0.00000 0.00000 2.67384 D45 -2.36174 -0.00000 -0.00000 0.00000 -0.00000 -2.36174 D46 0.21157 -0.00000 -0.00000 -0.00000 -0.00000 0.21157 D47 -2.85265 0.00000 0.00002 0.00001 0.00003 -2.85262 D48 0.30339 0.00000 0.00002 0.00001 0.00003 0.30341 D49 -0.25729 0.00000 0.00001 0.00000 0.00002 -0.25728 D50 2.89874 0.00000 0.00001 0.00000 0.00002 2.89876 D51 2.32183 0.00000 0.00002 0.00001 0.00003 2.32186 D52 -0.80532 0.00000 0.00002 0.00001 0.00003 -0.80529 D53 0.03049 -0.00000 -0.00003 -0.00001 -0.00004 0.03045 D54 3.04218 -0.00000 -0.00002 -0.00001 -0.00003 3.04216 D55 -2.52104 -0.00000 -0.00002 -0.00000 -0.00003 -2.52106 D56 0.49066 -0.00000 -0.00001 -0.00000 -0.00002 0.49064 D57 1.19112 -0.00000 -0.00003 -0.00001 -0.00004 1.19108 D58 -2.08037 -0.00000 -0.00002 -0.00001 -0.00003 -2.08040 D59 -0.21494 0.00000 -0.00001 -0.00000 -0.00001 -0.21496 D60 -2.56675 0.00000 -0.00001 -0.00000 -0.00001 -2.56676 D61 2.31334 0.00000 -0.00000 0.00000 0.00000 2.31334 D62 -0.03847 0.00000 0.00000 0.00000 0.00001 -0.03846 D63 3.13312 0.00000 -0.00000 -0.00000 -0.00000 3.13311 D64 -0.20402 0.00000 -0.00000 -0.00000 -0.00001 -0.20402 D65 -0.02306 0.00000 -0.00000 -0.00000 -0.00000 -0.02306 D66 2.92299 0.00000 -0.00000 -0.00000 -0.00000 2.92299 D67 -2.84908 -0.00000 -0.00001 -0.00000 -0.00001 -2.84909 D68 0.46853 -0.00000 -0.00001 -0.00000 -0.00001 0.46851 D69 0.48412 -0.00000 -0.00000 -0.00000 -0.00000 0.48412 D70 -2.48146 -0.00000 -0.00001 -0.00000 -0.00001 -2.48146 D71 -0.25695 0.00000 0.00000 0.00000 0.00000 -0.25695 D72 2.69625 0.00000 0.00000 0.00000 0.00001 2.69625 D73 2.76715 0.00000 0.00002 0.00000 0.00002 2.76717 D74 -0.24005 0.00000 0.00001 0.00000 0.00001 -0.24004 D75 -0.09102 -0.00000 0.00001 -0.00001 0.00000 -0.09101 D76 3.02346 0.00000 0.00001 -0.00001 0.00001 3.02347 D77 1.24799 0.00000 0.00002 -0.00001 0.00001 1.24800 D78 -1.92071 0.00000 0.00002 -0.00001 0.00001 -1.92070 D79 -2.68763 -0.00000 0.00001 -0.00001 0.00000 -2.68763 D80 0.42685 0.00000 0.00001 -0.00001 0.00001 0.42685 D81 0.00533 -0.00000 -0.00000 0.00000 -0.00000 0.00533 D82 -3.13557 -0.00000 -0.00000 0.00000 0.00000 -3.13557 D83 3.13996 0.00000 -0.00000 -0.00000 -0.00000 3.13995 D84 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D85 3.14108 -0.00000 -0.00001 -0.00003 -0.00004 3.14104 D86 -0.00053 -0.00000 -0.00001 -0.00003 -0.00004 -0.00057 D87 -0.00123 -0.00000 -0.00001 -0.00003 -0.00004 -0.00127 D88 3.14035 -0.00000 -0.00001 -0.00003 -0.00004 3.14031 D89 -3.14151 0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D90 0.00023 0.00000 -0.00000 -0.00000 -0.00000 0.00023 D91 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D92 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D93 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D94 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D95 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D100 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14128 -0.00000 -0.00000 0.00000 -0.00000 -3.14128 D103 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D104 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00012 0.00000 -0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D108 -0.00022 0.00000 0.00000 -0.00000 0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-5.203304D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733240 5.276116 7.319204 2 9 0 -1.124126 7.878278 3.771805 3 9 0 3.834245 9.718501 3.961290 4 8 0 3.139169 5.677384 4.877622 5 1 0 3.376276 5.429704 3.957923 6 7 0 5.318379 7.406727 0.969495 7 7 0 4.494895 6.002101 2.518937 8 7 0 4.996976 7.113145 3.110077 9 7 0 2.017021 7.547525 8.471829 10 7 0 -0.448328 9.374276 15.437626 11 6 0 4.707970 6.228382 1.237035 12 6 0 5.478158 7.936522 2.169343 13 6 0 4.934101 7.260022 4.554926 14 6 0 3.530495 6.987239 5.059301 15 6 0 2.380844 8.044487 4.920572 16 6 0 1.044650 7.520213 4.566569 17 6 0 0.090940 8.347735 4.105447 18 6 0 0.283532 9.778257 4.193631 19 6 0 1.558992 10.217531 4.182516 20 6 0 2.589621 9.395834 4.384405 21 6 0 3.039699 7.615083 6.291400 22 6 0 2.290611 6.927852 7.363304 23 6 0 1.090212 5.482063 8.895661 24 6 0 1.333293 6.743645 9.357392 25 6 0 0.942629 7.293546 10.668644 26 6 0 0.246512 6.522491 11.606366 27 6 0 -0.113360 7.052198 12.832513 28 6 0 0.221012 8.374224 13.142800 29 6 0 0.916141 9.154771 12.215198 30 6 0 1.270885 8.614303 10.991159 31 6 0 -0.149426 8.927597 14.412442 32 1 0 4.413011 5.519310 0.476845 33 1 0 5.925078 8.892358 2.399124 34 1 0 0.837725 6.466648 4.694957 35 1 0 -0.579332 10.398497 4.430160 36 1 0 3.646774 8.420245 6.691236 37 1 0 0.580696 4.667196 9.387371 38 1 0 -0.020471 5.496273 11.382986 39 1 0 -0.652419 6.446784 13.551769 40 1 0 1.175120 10.179317 12.455960 41 1 0 1.809272 9.212542 10.267217 42 1 0 5.278841 8.256596 4.810868 43 1 0 5.595446 6.522476 5.016078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245935 0.000000 3 F 5.951856 5.292236 0.000000 4 O 2.845869 4.923662 4.201598 0.000000 5 H 3.744512 5.126770 4.313181 0.981536 0.000000 6 N 7.596811 7.041390 4.061747 4.797192 4.075670 7 N 5.585370 6.055008 4.040851 2.739860 1.910400 8 N 5.634128 6.204127 2.977312 2.938890 2.485857 9 N 2.562883 5.662723 5.325449 4.204160 5.167987 10 N 9.352161 11.780751 12.254192 11.749503 12.726776 11 C 6.837296 6.569669 4.512859 4.002326 3.132814 12 C 6.900959 6.794220 3.014792 4.231944 3.728412 13 C 4.671470 6.139840 2.757936 2.414676 2.476549 14 C 3.356371 4.910916 2.959339 1.379081 1.913827 15 C 3.719772 3.692168 2.415558 2.485976 2.958829 16 C 3.617614 2.337402 3.602870 2.807095 3.190166 17 C 4.739222 1.344653 3.988999 4.125376 4.396601 18 C 5.669227 2.401948 3.558809 5.043775 5.341398 19 C 5.855489 3.583282 2.339818 4.857269 5.126037 20 C 5.130157 4.058346 1.353599 3.791060 4.065821 21 C 2.869491 4.873917 3.238069 2.400695 3.214697 22 C 1.743800 5.046048 4.663071 2.909009 3.875530 23 C 1.714968 6.074458 7.058693 4.514534 5.441516 24 C 2.543188 6.206858 6.649996 4.946355 5.920683 25 C 3.989215 7.223558 7.696133 6.400992 7.377691 26 C 4.705695 8.068281 9.029590 7.372765 8.335964 27 C 6.079554 9.154261 10.069328 8.703410 9.673077 28 C 6.767523 9.480026 9.958045 9.170700 10.148293 29 C 6.299394 8.779693 8.772692 8.418675 9.386745 30 C 4.984025 7.641785 7.563671 7.035006 8.002546 31 C 8.197059 10.736586 11.212571 10.596770 11.574231 32 H 7.352428 6.861587 5.487216 4.584158 3.633284 33 H 7.406477 7.252854 2.737601 4.923445 4.573426 34 H 3.017613 2.587232 4.482405 2.439867 2.839492 35 H 6.319285 2.661153 4.490200 6.026307 6.368575 36 H 3.733832 5.619457 3.028732 3.327183 4.060481 37 H 2.444679 6.689697 8.095902 5.282432 6.154315 38 H 4.431511 8.051216 9.368437 7.234354 8.165408 39 H 6.775447 9.895422 11.082038 9.497838 10.454985 40 H 7.123141 9.273396 8.913065 9.030842 9.981010 41 H 4.918537 7.250894 6.642381 6.581314 7.521473 42 H 5.267475 6.497751 2.223917 3.351864 3.512633 43 H 4.666309 6.966998 3.798551 2.601279 2.690457 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197793 6.630620 6.149569 0.000000 10 N 15.698821 14.237259 13.665010 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830938 15.431813 12 C 1.321305 2.197955 1.339576 7.200841 14.602660 13 C 3.608948 2.433212 1.453655 4.892254 12.323708 14 C 4.483193 2.890332 2.442518 3.774900 11.368316 15 C 4.964560 3.795841 3.315031 3.604271 10.971827 16 C 5.587180 4.289715 4.231778 4.024588 11.128630 17 C 6.168128 5.235822 5.155982 4.838948 11.391351 18 C 6.431866 5.899113 5.522088 5.126805 11.275027 19 C 5.688332 5.399711 4.754689 5.073158 11.463765 20 C 4.802529 4.315955 3.553862 4.522295 11.463127 21 C 5.792967 4.353250 3.768778 2.409295 9.945579 22 C 7.090662 5.402201 5.044668 1.299105 8.870257 23 C 9.187266 7.247408 7.169116 2.303202 7.766191 24 C 9.310070 7.570342 7.251761 1.377653 6.860295 25 C 10.641123 8.983550 8.579173 2.458622 5.385850 26 C 11.817307 10.044946 9.752061 3.743090 4.826389 27 C 13.052230 11.344981 10.983853 4.878467 3.505832 28 C 13.232859 11.694422 11.182829 5.072184 2.591206 29 C 12.202508 10.805753 10.184531 4.219951 3.506280 30 C 10.875394 9.433790 8.845828 2.835799 4.827455 31 C 14.591874 13.098997 12.550743 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589191 16.196245 33 H 2.149191 3.226975 2.128950 7.345695 14.520850 34 H 5.902465 4.280861 4.497685 4.101682 11.203266 35 H 7.463906 6.980606 6.605404 5.586071 11.055791 36 H 6.046470 4.896408 4.044286 2.566759 9.704606 37 H 10.040484 8.017376 8.055471 3.346273 7.734409 38 H 11.857232 9.960711 9.809692 4.102906 5.626906 39 H 13.960141 12.182609 11.890695 5.843229 3.488312 40 H 12.521691 11.278940 10.552418 4.848550 3.489126 41 H 10.100616 8.806552 8.111324 2.457409 5.644116 42 H 3.934462 3.309119 2.068724 4.954280 12.123434 43 H 4.151325 2.778078 2.083242 5.079180 12.380171 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070876 3.611978 1.516218 0.000000 15 C 4.720402 4.144185 2.695961 1.568030 0.000000 16 C 5.116105 5.057271 3.898162 2.589647 1.478376 17 C 5.834073 5.739312 4.984111 3.819859 2.449499 18 C 6.396775 5.871445 5.300928 4.368287 2.816579 19 C 5.874116 4.961424 4.502989 3.884631 2.437680 20 C 4.942277 3.921701 3.176060 2.672463 1.468741 21 C 5.500243 4.800079 2.594257 1.467357 1.580395 22 C 6.622994 6.176981 3.871093 2.617110 2.687370 23 C 8.502925 8.397726 6.064537 4.789384 4.902355 24 C 8.808753 8.382774 6.024628 4.833282 4.740772 25 C 10.211152 9.655183 7.301406 6.185111 5.972664 26 C 11.292216 10.882417 8.499427 7.339250 7.181343 27 C 12.584873 12.072709 9.697346 8.585146 8.354910 28 C 12.902894 12.175628 9.859322 8.844170 8.507563 29 C 11.977553 11.100240 8.855159 7.920852 7.522610 30 C 10.613628 9.797191 7.528501 6.552870 6.197477 31 C 14.299351 13.510937 11.215779 10.236604 9.862949 32 H 1.080589 3.137197 4.464567 4.892092 5.500267 33 H 3.150964 1.079889 2.879938 4.054634 4.431499 34 H 5.195459 5.483874 4.174848 2.766726 2.218490 35 H 7.452615 6.918511 6.345356 5.378028 3.813726 36 H 5.973166 4.902598 2.750845 2.174911 2.208851 37 H 9.268207 9.315232 7.001958 5.728534 5.882085 38 H 11.217596 11.003678 8.618642 7.404142 7.350000 39 H 13.432577 13.013950 10.621382 9.482134 9.287136 40 H 12.407869 11.373687 9.223805 8.393314 7.924226 41 H 9.942427 8.981342 6.797585 5.919203 5.502514 42 H 4.148714 2.668300 1.085132 2.174787 2.907819 43 H 3.892977 3.180751 1.092709 2.117049 3.557992 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743040 4.083677 3.662325 2.647692 22 C 3.118499 4.179504 4.711688 4.634076 3.879971 23 C 4.785099 5.670694 6.420055 6.697623 6.157700 24 C 4.861929 5.630228 6.080731 6.236839 5.774345 25 C 6.107136 6.701660 6.966634 7.141390 6.828167 26 C 7.154804 7.721367 8.096297 8.395801 8.118065 27 C 8.359777 8.825069 9.067481 9.361546 9.174381 28 C 8.657912 9.038328 9.058854 9.245250 9.130360 29 C 7.822392 8.191479 8.070593 8.128142 8.011240 30 C 6.521010 6.991163 6.966781 7.000783 6.782260 31 C 10.017374 10.326092 10.263293 10.451508 10.405919 32 H 5.663507 6.312451 7.000409 6.629533 5.798381 33 H 5.513545 6.102894 5.985994 4.898906 3.914091 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477832 4.397217 4.403820 3.725956 2.718605 37 H 5.620951 6.456388 7.292886 7.671623 7.171155 38 H 7.189879 7.817021 8.373447 8.753956 8.426107 39 H 9.206851 9.664326 9.977447 10.338847 10.161116 40 H 8.326485 8.617495 8.319968 8.282433 8.231929 41 H 5.995499 6.455073 6.287795 6.172214 5.937172 42 H 4.304685 5.236434 5.258284 4.251749 2.951549 43 H 4.680522 5.870299 6.284343 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365237 0.000000 25 C 4.864294 3.588323 2.539039 1.474583 0.000000 26 C 6.102828 4.727181 3.023613 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269107 2.794645 29 C 6.478543 5.512641 4.953625 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822956 7.722896 6.621426 5.702775 4.228325 32 H 6.331454 7.342472 9.050904 9.478806 10.911657 33 H 5.010655 6.458461 8.786982 8.609236 9.786009 34 H 2.952325 3.073054 4.321929 4.696872 6.031559 35 H 4.930416 5.374503 6.848314 6.426017 7.132726 36 H 1.084756 2.125580 4.475312 3.907885 4.939801 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932082 6.144225 5.894670 4.629254 3.402385 41 H 4.457908 3.726152 4.039144 2.673909 2.143539 42 H 2.759941 4.148494 6.475198 6.207032 7.351445 43 H 3.058117 4.073786 6.035791 6.087846 7.361710 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717609 32 H 11.926120 13.247654 13.643673 12.776291 11.401874 33 H 11.074100 12.194448 12.175032 11.023322 9.775577 34 H 6.936874 8.213845 8.682466 7.986625 6.666498 35 H 8.197767 9.056180 8.980441 8.024345 7.046514 36 H 6.270707 7.329765 7.304837 6.205646 4.916487 37 H 2.911655 4.247230 5.289109 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631932 9.740288 9.747644 8.640832 7.374799 43 H 8.487815 9.693696 9.917516 8.980657 7.666757 31 32 33 34 35 31 C 0.000000 32 H 15.054340 0.000000 33 H 13.461823 4.166409 0.000000 34 H 10.072748 5.610044 6.085729 0.000000 35 H 10.099225 8.022385 6.978604 4.187793 0.000000 36 H 8.618908 6.900812 4.882191 3.961367 5.185164 37 H 6.628382 9.737053 9.759612 5.032180 7.665992 38 H 4.579107 11.772859 11.295695 6.812331 8.525604 39 H 2.673611 14.052488 13.176714 8.981315 9.941083 40 H 2.673770 13.255143 11.196354 8.609931 8.218249 41 H 4.593537 10.782895 8.885340 6.287600 6.417411 42 H 11.050184 5.198669 2.576495 4.789662 6.249070 43 H 11.272970 4.796784 3.545906 4.768873 7.314009 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634065 2.243045 0.000000 39 H 8.333338 4.693582 2.450805 0.000000 40 H 6.514251 6.336645 4.950920 4.297965 0.000000 41 H 4.097779 4.789959 4.289936 4.949507 2.475359 42 H 2.495237 7.476680 8.882276 10.717211 8.887341 43 H 3.194527 6.906373 8.551558 10.578260 9.394873 41 42 43 41 H 0.000000 42 H 6.536321 0.000000 43 H 7.010423 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202184 0.0637651 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4146623017 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000041 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1750. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2273 1530. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2995. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2841 561. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001011 0.000000048 -0.000000516 2 9 0.000000581 0.000001903 -0.000000477 3 9 0.000001348 -0.000000087 0.000000666 4 8 -0.000000446 0.000000036 -0.000000202 5 1 -0.000000376 0.000000030 -0.000000242 6 7 0.000000863 -0.000000134 0.000000488 7 7 0.000000079 -0.000000183 -0.000000007 8 7 0.000000449 -0.000000387 0.000000387 9 7 -0.000000332 -0.000000272 -0.000000019 10 7 -0.000000595 -0.000000711 -0.000000335 11 6 0.000000353 0.000000038 0.000000205 12 6 0.000000916 -0.000000372 0.000000542 13 6 0.000000106 -0.000000697 0.000000505 14 6 -0.000000070 0.000000022 0.000000063 15 6 0.000000590 0.000000111 0.000000058 16 6 0.000000305 0.000000907 -0.000000198 17 6 0.000000824 0.000001385 -0.000000196 18 6 0.000001374 0.000001401 0.000000122 19 6 0.000001349 0.000000625 0.000000449 20 6 0.000001140 0.000000406 0.000000383 21 6 0.000000248 -0.000000341 0.000000247 22 6 -0.000000339 -0.000000071 -0.000000144 23 6 -0.000001151 0.000000085 -0.000000580 24 6 -0.000000711 -0.000000105 -0.000000279 25 6 -0.000000722 -0.000000221 -0.000000243 26 6 -0.000001144 -0.000000094 -0.000000546 27 6 -0.000001146 -0.000000244 -0.000000473 28 6 -0.000000697 -0.000000444 -0.000000177 29 6 -0.000000224 -0.000000476 0.000000066 30 6 -0.000000265 -0.000000480 0.000000027 31 6 -0.000000722 -0.000000316 0.000000211 32 1 0.000000218 0.000000325 -0.000000034 33 1 0.000001235 -0.000000651 0.000000852 34 1 -0.000000087 0.000000955 -0.000000453 35 1 0.000001560 0.000001561 0.000000133 36 1 0.000000367 -0.000000539 0.000000380 37 1 -0.000001574 0.000000155 -0.000000809 38 1 -0.000001540 0.000000014 -0.000000737 39 1 -0.000001510 -0.000000135 -0.000000643 40 1 0.000000129 -0.000000652 0.000000343 41 1 0.000000100 -0.000000487 0.000000240 42 1 0.000000614 -0.000000865 0.000000616 43 1 -0.000000087 -0.000001043 0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001903 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000042 Search for a local minimum. Step number 34 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 34 DE= 0.00D+00 DEPred=-5.20D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00033 0.00203 0.00240 0.00328 0.00959 Eigenvalues --- 0.01203 0.01486 0.01532 0.01587 0.01805 Eigenvalues --- 0.01853 0.01903 0.01940 0.02030 0.02102 Eigenvalues --- 0.02119 0.02162 0.02171 0.02187 0.02207 Eigenvalues --- 0.02214 0.02233 0.02240 0.02247 0.02396 Eigenvalues --- 0.02435 0.02470 0.02536 0.02588 0.02613 Eigenvalues --- 0.02857 0.03550 0.04092 0.05106 0.05439 Eigenvalues --- 0.05694 0.05814 0.06122 0.06576 0.07399 Eigenvalues --- 0.08031 0.08753 0.09191 0.10404 0.12567 Eigenvalues --- 0.13112 0.14661 0.15759 0.15873 0.15951 Eigenvalues --- 0.15997 0.16001 0.16014 0.16032 0.16077 Eigenvalues --- 0.16615 0.17748 0.19615 0.20198 0.21179 Eigenvalues --- 0.22004 0.22320 0.22912 0.22934 0.23940 Eigenvalues --- 0.24058 0.24196 0.24430 0.24494 0.24985 Eigenvalues --- 0.25075 0.25880 0.25961 0.26560 0.27161 Eigenvalues --- 0.29336 0.30029 0.30714 0.31595 0.32377 Eigenvalues --- 0.33177 0.33897 0.34428 0.34979 0.35037 Eigenvalues --- 0.35300 0.35334 0.35388 0.35412 0.35476 Eigenvalues --- 0.35485 0.35621 0.35657 0.35804 0.35875 Eigenvalues --- 0.35988 0.36134 0.36813 0.40421 0.42191 Eigenvalues --- 0.42740 0.43556 0.44719 0.46062 0.46478 Eigenvalues --- 0.46973 0.47895 0.48259 0.49234 0.49934 Eigenvalues --- 0.50834 0.51190 0.51857 0.52508 0.53623 Eigenvalues --- 0.54464 0.56321 0.56659 0.58903 0.60945 Eigenvalues --- 0.64959 0.67764 1.42708 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-3.50315656D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47309 0.52691 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003474 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 0.00000 -0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 0.00000 -0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 0.00000 -0.00000 0.00000 0.00000 2.55793 R5 1.85483 0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60609 0.00000 0.00000 -0.00000 -0.00000 2.60608 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 -0.00000 -0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 0.00000 -0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 -0.00000 0.00000 -0.00000 0.00000 2.60339 R15 2.18741 -0.00000 -0.00000 0.00000 -0.00000 2.18741 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96315 -0.00000 -0.00000 0.00001 0.00000 2.96315 R22 2.77290 -0.00000 0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 0.00000 0.00000 -0.00000 -0.00000 2.79372 R24 2.77552 0.00000 0.00000 -0.00000 -0.00000 2.77552 R25 2.98651 0.00000 0.00000 0.00000 0.00000 2.98651 R26 2.54025 0.00000 -0.00000 0.00000 0.00000 2.54025 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 0.00000 0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 -0.00000 -0.00000 0.00000 0.00000 2.54930 R30 2.05727 -0.00000 -0.00000 0.00000 0.00000 2.05727 R31 2.51989 -0.00000 -0.00000 0.00000 0.00000 2.51989 R32 2.79168 -0.00000 -0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 -0.00000 0.00000 0.00000 2.57993 R35 2.04002 0.00000 0.00000 -0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64456 -0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 -0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 -0.00000 0.00000 2.04780 R41 2.64280 0.00000 -0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 -0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 -0.00000 0.00000 0.00000 2.70926 R45 2.61590 0.00000 -0.00000 0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 -0.00000 0.00000 2.04818 R47 2.04566 0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 -0.00000 0.00000 -0.00000 0.00000 1.55365 A2 1.86980 0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79679 0.00000 0.00000 -0.00000 0.00000 1.79679 A4 1.79617 -0.00000 0.00000 -0.00000 -0.00000 1.79617 A5 1.90787 -0.00000 -0.00000 0.00000 0.00000 1.90787 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 -0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99788 0.00000 -0.00000 0.00000 -0.00000 1.99788 A10 2.15941 -0.00000 -0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 -0.00000 -0.00000 0.00000 -0.00000 1.92604 A13 2.21201 0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93104 0.00000 0.00000 -0.00000 -0.00000 1.93104 A16 1.88966 -0.00000 -0.00000 0.00000 0.00000 1.88966 A17 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A18 1.96153 -0.00000 -0.00000 0.00000 -0.00000 1.96153 A19 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A20 1.90505 0.00000 -0.00000 0.00000 -0.00000 1.90505 A21 1.97114 -0.00000 0.00000 -0.00000 0.00000 1.97115 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3.04215 D55 -2.52106 -0.00000 0.00001 -0.00003 -0.00001 -2.52107 D56 0.49064 0.00000 0.00001 -0.00002 -0.00001 0.49064 D57 1.19108 -0.00000 0.00002 -0.00003 -0.00001 1.19107 D58 -2.08040 0.00000 0.00002 -0.00002 -0.00001 -2.08041 D59 -0.21496 0.00000 0.00001 -0.00001 -0.00000 -0.21496 D60 -2.56676 0.00000 0.00000 -0.00000 -0.00000 -2.56676 D61 2.31334 -0.00000 -0.00000 -0.00000 -0.00000 2.31334 D62 -0.03846 -0.00000 -0.00000 0.00000 -0.00000 -0.03846 D63 3.13311 0.00000 0.00000 -0.00000 -0.00000 3.13311 D64 -0.20402 -0.00000 0.00000 -0.00000 -0.00000 -0.20402 D65 -0.02306 0.00000 0.00000 -0.00000 -0.00000 -0.02306 D66 2.92299 -0.00000 0.00000 -0.00000 -0.00000 2.92299 D67 -2.84909 -0.00000 0.00000 -0.00001 -0.00000 -2.84909 D68 0.46851 0.00000 0.00001 -0.00001 -0.00000 0.46851 D69 0.48412 0.00000 0.00000 -0.00000 -0.00000 0.48412 D70 -2.48146 0.00000 0.00000 -0.00001 -0.00000 -2.48147 D71 -0.25695 -0.00000 -0.00000 0.00000 0.00000 -0.25695 D72 2.69625 -0.00000 -0.00000 0.00000 0.00000 2.69625 D73 2.76717 0.00000 -0.00001 0.00002 0.00001 2.76718 D74 -0.24004 -0.00000 -0.00000 0.00001 0.00000 -0.24003 D75 -0.09101 0.00000 -0.00000 0.00003 0.00003 -0.09099 D76 3.02347 0.00000 -0.00000 0.00003 0.00002 3.02349 D77 1.24800 0.00000 -0.00000 0.00003 0.00003 1.24803 D78 -1.92070 0.00000 -0.00001 0.00003 0.00002 -1.92068 D79 -2.68763 0.00000 -0.00000 0.00002 0.00002 -2.68761 D80 0.42685 0.00000 -0.00000 0.00002 0.00002 0.42687 D81 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.13995 0.00000 0.00000 0.00000 0.00000 3.13996 D84 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D85 3.14104 0.00000 0.00002 0.00001 0.00003 3.14107 D86 -0.00057 0.00000 0.00002 0.00001 0.00003 -0.00054 D87 -0.00127 0.00000 0.00002 0.00001 0.00003 -0.00124 D88 3.14031 0.00000 0.00002 0.00001 0.00003 3.14034 D89 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D90 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D91 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D92 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D93 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D94 0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D96 -3.14151 0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D98 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14122 -0.00000 -0.00000 -0.00000 -0.00000 3.14122 D100 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D103 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D104 0.00020 -0.00000 -0.00000 -0.00000 -0.00000 0.00020 D105 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14152 D108 -0.00022 -0.00000 -0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 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 0.000164 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-9.912999D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733273 5.276100 7.319215 2 9 0 -1.124118 7.878320 3.771841 3 9 0 3.834274 9.718502 3.961317 4 8 0 3.139162 5.677380 4.877613 5 1 0 3.376274 5.429698 3.957915 6 7 0 5.318326 7.406732 0.969478 7 7 0 4.494900 6.002081 2.518928 8 7 0 4.996967 7.113134 3.110064 9 7 0 2.017034 7.547515 8.471830 10 7 0 -0.448386 9.374294 15.437595 11 6 0 4.707946 6.228372 1.237023 12 6 0 5.478115 7.936525 2.169326 13 6 0 4.934108 7.260003 4.554914 14 6 0 3.530503 6.987229 5.059299 15 6 0 2.380861 8.044491 4.920585 16 6 0 1.044660 7.520232 4.566590 17 6 0 0.090955 8.347764 4.105476 18 6 0 0.283560 9.778283 4.193665 19 6 0 1.559025 10.217548 4.182546 20 6 0 2.589646 9.395840 4.384428 21 6 0 3.039722 7.615069 6.291406 22 6 0 2.290633 6.927840 7.363309 23 6 0 1.090237 5.482049 8.895668 24 6 0 1.333308 6.743636 9.357394 25 6 0 0.942632 7.293541 10.668641 26 6 0 0.246543 6.522476 11.606375 27 6 0 -0.113344 7.052189 12.832516 28 6 0 0.220985 8.374231 13.142782 29 6 0 0.916087 9.154787 12.215168 30 6 0 1.270846 8.614313 10.991136 31 6 0 -0.149470 8.927610 14.412418 32 1 0 4.412989 5.519297 0.476834 33 1 0 5.925018 8.892370 2.399102 34 1 0 0.837725 6.466668 4.694977 35 1 0 -0.579297 10.398531 4.430198 36 1 0 3.646809 8.420223 6.691242 37 1 0 0.580722 4.667182 9.387378 38 1 0 -0.020405 5.496246 11.383012 39 1 0 -0.652381 6.446767 13.551781 40 1 0 1.175033 10.179345 12.455916 41 1 0 1.809212 9.212560 10.267185 42 1 0 5.278857 8.256573 4.810859 43 1 0 5.595451 6.522450 5.016056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245960 0.000000 3 F 5.951858 5.292241 0.000000 4 O 2.845869 4.923660 4.201601 0.000000 5 H 3.744513 5.126782 4.313191 0.981536 0.000000 6 N 7.596800 7.041358 4.061748 4.797180 4.075659 7 N 5.585373 6.055033 4.040879 2.739864 1.910401 8 N 5.634123 6.204123 2.977320 2.938887 2.485851 9 N 2.562883 5.662700 5.325436 4.204161 5.167989 10 N 9.352162 11.780678 12.254167 11.749506 12.726779 11 C 6.837292 6.569673 4.512880 4.002321 3.132808 12 C 6.900946 6.794183 3.014779 4.231933 3.728400 13 C 4.671464 6.139838 2.757936 2.414676 2.476545 14 C 3.356370 4.910915 2.959340 1.379081 1.913828 15 C 3.719782 3.692168 2.415557 2.485977 2.958838 16 C 3.617631 2.337402 3.602873 2.807094 3.190179 17 C 4.739245 1.344653 3.989002 4.125374 4.396613 18 C 5.669248 2.401947 3.558809 5.043774 5.341409 19 C 5.855507 3.583283 2.339818 4.857271 5.126047 20 C 5.130166 4.058346 1.353599 3.791061 4.065831 21 C 2.869491 4.873918 3.238063 2.400695 3.214699 22 C 1.743800 5.046046 4.663064 2.909009 3.875532 23 C 1.714968 6.074462 7.058689 4.514534 5.441517 24 C 2.543188 6.206839 6.649985 4.946357 5.920685 25 C 3.989215 7.223522 7.696117 6.400994 7.377694 26 C 4.705695 8.068269 9.029580 7.372766 8.335966 27 C 6.079554 9.154234 10.069314 8.703412 9.673079 28 C 6.767523 9.479967 9.958023 9.170703 10.148296 29 C 6.299394 8.779612 8.772665 8.418678 9.386748 30 C 4.984026 7.641712 7.563646 7.035009 8.002549 31 C 8.197059 10.736519 11.212548 10.596773 11.574234 32 H 7.352428 6.861604 5.487245 4.584155 3.633281 33 H 7.406460 7.252794 2.737558 4.923431 4.573412 34 H 3.017628 2.587232 4.482408 2.439866 2.839506 35 H 6.319311 2.661152 4.490200 6.026308 6.368586 36 H 3.733829 5.619457 3.028722 3.327183 4.060481 37 H 2.444679 6.689705 8.095898 5.282433 6.154316 38 H 4.431512 8.051235 9.368433 7.234354 8.165410 39 H 6.775448 9.895409 11.082027 9.497839 10.454987 40 H 7.123141 9.273293 8.913032 9.030845 9.981013 41 H 4.918537 7.250801 6.642351 6.581318 7.521477 42 H 5.267470 6.497747 2.223911 3.351863 3.512629 43 H 4.666299 6.966998 3.798549 2.601282 2.690449 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197783 6.630628 6.149571 0.000000 10 N 15.698812 14.237270 13.665019 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830937 15.431812 12 C 1.321305 2.197955 1.339576 7.200831 14.602656 13 C 3.608948 2.433210 1.453655 4.892261 12.323725 14 C 4.483184 2.890340 2.442517 3.774901 11.368318 15 C 4.964544 3.795861 3.315031 3.604260 10.971805 16 C 5.587157 4.289739 4.231777 4.024569 11.128588 17 C 6.168099 5.235847 5.155979 4.838928 11.391293 18 C 6.431835 5.899138 5.522085 5.126788 11.274969 19 C 5.688308 5.399736 4.754688 5.073145 11.463721 20 C 4.802513 4.315980 3.553864 4.522283 11.463097 21 C 5.792958 4.353259 3.768777 2.409296 9.945580 22 C 7.090652 5.402208 5.044667 1.299105 8.870257 23 C 9.187254 7.247412 7.169114 2.303202 7.766192 24 C 9.310059 7.570349 7.251762 1.377653 6.860295 25 C 10.641113 8.983558 8.579176 2.458622 5.385850 26 C 11.817296 10.044952 9.752062 3.743090 4.826390 27 C 13.052219 11.344988 10.983855 4.878467 3.505832 28 C 13.232849 11.694432 11.182836 5.072184 2.591206 29 C 12.202499 10.805764 10.184540 4.219951 3.506280 30 C 10.875385 9.433801 8.845836 2.835799 4.827455 31 C 14.591865 13.099008 12.550751 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589192 16.196244 33 H 2.149191 3.226975 2.128950 7.345679 14.520841 34 H 5.902445 4.280883 4.497684 4.101661 11.203223 35 H 7.463874 6.980631 6.605400 5.586055 11.055721 36 H 6.046464 4.896415 4.044286 2.566764 9.704615 37 H 10.040472 8.017378 8.055468 3.346273 7.734410 38 H 11.857222 9.960715 9.809690 4.102907 5.626906 39 H 13.960131 12.182615 11.890696 5.843229 3.488312 40 H 12.521682 11.278953 10.552430 4.848550 3.489127 41 H 10.100607 8.806565 8.111335 2.457410 5.644116 42 H 3.934463 3.309119 2.068724 4.954287 12.123454 43 H 4.151331 2.778065 2.083241 5.079193 12.380204 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481926 2.538633 0.000000 14 C 4.070876 3.611966 1.516218 0.000000 15 C 4.720407 4.144161 2.695961 1.568031 0.000000 16 C 5.116111 5.057243 3.898161 2.589647 1.478375 17 C 5.834077 5.739276 4.984109 3.819859 2.449499 18 C 6.396780 5.871407 5.300927 4.368288 2.816579 19 C 5.874124 4.961390 4.502990 3.884634 2.437682 20 C 4.942287 3.921675 3.176061 2.672465 1.468741 21 C 5.500244 4.800066 2.594257 1.467356 1.580395 22 C 6.622993 6.176969 3.871095 2.617110 2.687368 23 C 8.502921 8.397714 6.064537 4.789383 4.902357 24 C 8.808751 8.382764 6.024633 4.833283 4.740766 25 C 10.211151 9.655175 7.301415 6.185113 5.972652 26 C 11.292214 10.882407 8.499430 7.339250 7.181339 27 C 12.584871 12.072700 9.697353 8.585147 8.354901 28 C 12.902893 12.175622 9.859337 8.844172 8.507545 29 C 11.977553 11.100235 8.855179 7.920855 7.522583 30 C 10.613628 9.797186 7.528519 6.552873 6.197452 31 C 14.299350 13.510932 11.215795 10.236606 9.862928 32 H 1.080589 3.137197 4.464566 4.892095 5.500279 33 H 3.150964 1.079889 2.879939 4.054616 4.431459 34 H 5.195464 5.483850 4.174847 2.766725 2.218489 35 H 7.452619 6.918472 6.345356 5.378030 3.813728 36 H 5.973167 4.902588 2.750845 2.174911 2.208851 37 H 9.268203 9.315221 7.001957 5.728533 5.882088 38 H 11.217593 11.003667 8.618640 7.404142 7.350006 39 H 13.432575 13.013941 10.621386 9.482134 9.287132 40 H 12.407869 11.373684 9.223829 8.393317 7.924192 41 H 9.942427 8.981339 6.797609 5.919207 5.502481 42 H 4.148715 2.668301 1.085132 2.174787 2.907817 43 H 3.892973 3.180762 1.092709 2.117050 3.557993 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411875 1.446118 0.000000 19 C 2.772648 2.378499 1.349032 0.000000 20 C 2.436816 2.723919 2.345354 1.333470 0.000000 21 C 2.638988 3.743041 4.083680 3.662329 2.647693 22 C 3.118495 4.179502 4.711689 4.634078 3.879970 23 C 4.785100 5.670699 6.420061 6.697629 6.157700 24 C 4.861915 5.630213 6.080720 6.236831 5.774336 25 C 6.107112 6.701632 6.966608 7.141371 6.828151 26 C 7.154794 7.721358 8.096291 8.395797 8.118059 27 C 8.359759 8.825048 9.067462 9.361533 9.174369 28 C 8.657877 9.038280 9.058807 9.245215 9.130335 29 C 7.822343 8.191412 8.070524 8.128090 8.011205 30 C 6.520963 6.991101 6.966719 7.000736 6.782227 31 C 10.017334 10.326038 10.263239 10.451467 10.405891 32 H 5.663522 6.312468 7.000427 6.629553 5.798401 33 H 5.513499 6.102835 5.985929 4.898844 3.914040 34 H 1.081342 2.108008 3.394879 3.853824 3.427202 35 H 3.307634 2.181817 1.088659 2.160209 3.324107 36 H 3.477831 4.397218 4.403823 3.725959 2.718604 37 H 5.620954 6.456396 7.292895 7.671630 7.171157 38 H 7.189888 7.817038 8.373467 8.753970 8.426113 39 H 9.206841 9.664316 9.977441 10.338843 10.161109 40 H 8.326424 8.617410 8.319878 8.282364 8.231885 41 H 5.995440 6.454993 6.287711 6.172149 5.937129 42 H 4.304683 5.236431 5.258281 4.251747 2.951547 43 H 4.680523 5.870299 6.284343 5.535452 4.205971 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615457 2.219634 1.365238 0.000000 25 C 4.864294 3.588323 2.539040 1.474583 0.000000 26 C 6.102829 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975517 4.405987 3.776835 2.419854 28 C 7.447347 6.306965 5.211362 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120047 4.128594 3.772887 2.484442 1.398630 31 C 8.822956 7.722896 6.621427 5.702775 4.228325 32 H 6.331458 7.342473 9.050902 9.478806 10.911656 33 H 5.010634 6.458443 8.786966 8.609221 9.785995 34 H 2.952321 3.073047 4.321926 4.696855 6.031533 35 H 4.930421 5.374508 6.848325 6.426007 7.132699 36 H 1.084756 2.125581 4.475312 3.907889 4.939806 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.307000 4.852666 2.724079 2.737088 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932082 6.144225 5.894670 4.629254 3.402385 41 H 4.457909 3.726152 4.039145 2.673909 2.143539 42 H 2.759940 4.148496 6.475198 6.207038 7.351455 43 H 3.058118 4.073790 6.035792 6.087857 7.361727 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716904 2.452468 1.433681 2.452535 3.717610 32 H 11.926119 13.247653 13.643672 12.776290 11.401874 33 H 11.074085 12.194434 12.175021 11.023312 9.775566 34 H 6.936861 8.213824 8.682429 7.986576 6.666453 35 H 8.197764 9.056161 8.980388 8.024265 7.046443 36 H 6.270709 7.329769 7.304845 6.205658 4.916499 37 H 2.911656 4.247230 5.289110 5.314834 4.316035 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402940 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631936 9.740296 9.747660 8.640854 7.374819 43 H 8.487823 9.693710 9.917544 8.980694 7.666791 31 32 33 34 35 31 C 0.000000 32 H 15.054339 0.000000 33 H 13.461813 4.166409 0.000000 34 H 10.072708 5.610058 6.085690 0.000000 35 H 10.099162 8.022402 6.978538 4.187793 0.000000 36 H 8.618917 6.900816 4.882174 3.961364 5.185170 37 H 6.628383 9.737051 9.759596 5.032179 7.666005 38 H 4.579107 11.772859 11.295678 6.812336 8.525631 39 H 2.673612 14.052488 13.176700 8.981302 9.941079 40 H 2.673770 13.255142 11.196346 8.609873 8.218142 41 H 4.593537 10.782894 8.885331 6.287544 6.417314 42 H 11.050202 5.198670 2.576496 4.789660 6.249068 43 H 11.273000 4.796776 3.545925 4.768874 7.314011 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634064 2.243046 0.000000 39 H 8.333341 4.693583 2.450805 0.000000 40 H 6.514265 6.336645 4.950920 4.297965 0.000000 41 H 4.097796 4.789959 4.289937 4.949507 2.475358 42 H 2.495236 7.476679 8.882273 10.717216 8.887369 43 H 3.194527 6.906373 8.551553 10.578268 9.394919 41 42 43 41 H 0.000000 42 H 6.536348 0.000000 43 H 7.010468 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202194 0.0637653 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4153899611 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000010 0.000016 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2229 187. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2841 561. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000976 0.000000081 -0.000000592 2 9 0.000000568 0.000001896 -0.000000461 3 9 0.000001350 -0.000000106 0.000000565 4 8 -0.000000394 -0.000000126 -0.000000270 5 1 -0.000000428 0.000000057 -0.000000212 6 7 0.000000958 -0.000000285 0.000000538 7 7 -0.000000133 -0.000000122 0.000000127 8 7 0.000000543 -0.000000574 0.000000432 9 7 -0.000000265 -0.000000243 0.000000086 10 7 -0.000000614 -0.000000656 -0.000000178 11 6 0.000000463 0.000000242 0.000000037 12 6 0.000000860 -0.000000314 0.000000492 13 6 0.000000185 -0.000000613 0.000000344 14 6 0.000000082 0.000000163 0.000000287 15 6 0.000000197 0.000000077 0.000000123 16 6 0.000000400 0.000000890 -0.000000307 17 6 0.000000903 0.000001306 -0.000000168 18 6 0.000001235 0.000001322 0.000000101 19 6 0.000001384 0.000000873 0.000000392 20 6 0.000001329 0.000000292 0.000000588 21 6 0.000000145 -0.000000256 0.000000240 22 6 -0.000000453 -0.000000212 -0.000000151 23 6 -0.000001165 0.000000119 -0.000000572 24 6 -0.000000704 -0.000000067 -0.000000341 25 6 -0.000000718 -0.000000207 -0.000000254 26 6 -0.000001180 -0.000000064 -0.000000530 27 6 -0.000001151 -0.000000155 -0.000000458 28 6 -0.000000704 -0.000000394 -0.000000096 29 6 -0.000000273 -0.000000561 0.000000179 30 6 -0.000000252 -0.000000496 0.000000031 31 6 -0.000000657 -0.000000439 -0.000000108 32 1 0.000000185 0.000000292 -0.000000019 33 1 0.000001275 -0.000000675 0.000000846 34 1 -0.000000091 0.000000981 -0.000000441 35 1 0.000001541 0.000001543 0.000000127 36 1 0.000000393 -0.000000545 0.000000370 37 1 -0.000001557 0.000000163 -0.000000804 38 1 -0.000001549 0.000000015 -0.000000782 39 1 -0.000001515 -0.000000106 -0.000000659 40 1 0.000000151 -0.000000685 0.000000354 41 1 0.000000126 -0.000000511 0.000000222 42 1 0.000000654 -0.000000838 0.000000649 43 1 -0.000000148 -0.000001064 0.000000272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001896 RMS 0.000000658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000058 Search for a local minimum. Step number 35 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 35 DE= -3.18D-11 DEPred=-9.91D-12 R= 3.21D+00 Trust test= 3.21D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00046 0.00187 0.00244 0.00334 0.00942 Eigenvalues --- 0.01204 0.01484 0.01527 0.01555 0.01804 Eigenvalues --- 0.01858 0.01903 0.01957 0.02034 0.02099 Eigenvalues --- 0.02119 0.02146 0.02170 0.02183 0.02207 Eigenvalues --- 0.02216 0.02230 0.02236 0.02251 0.02387 Eigenvalues --- 0.02426 0.02487 0.02537 0.02589 0.02612 Eigenvalues --- 0.02859 0.03561 0.04114 0.05123 0.05372 Eigenvalues --- 0.05693 0.05771 0.06129 0.06563 0.07383 Eigenvalues --- 0.07837 0.08384 0.09166 0.10049 0.12485 Eigenvalues --- 0.12987 0.14424 0.15776 0.15865 0.15941 Eigenvalues --- 0.15997 0.16002 0.16010 0.16013 0.16097 Eigenvalues --- 0.16499 0.17792 0.19665 0.20364 0.21209 Eigenvalues --- 0.22008 0.22334 0.22904 0.22946 0.23906 Eigenvalues --- 0.24113 0.24133 0.24400 0.24412 0.24986 Eigenvalues --- 0.25082 0.25836 0.25893 0.26576 0.27445 Eigenvalues --- 0.29283 0.29932 0.30667 0.31643 0.32359 Eigenvalues --- 0.33164 0.33940 0.34428 0.34985 0.35022 Eigenvalues --- 0.35247 0.35333 0.35395 0.35411 0.35475 Eigenvalues --- 0.35483 0.35601 0.35675 0.35804 0.35867 Eigenvalues --- 0.35991 0.36127 0.36762 0.40379 0.42199 Eigenvalues --- 0.42747 0.43442 0.44298 0.46042 0.46489 Eigenvalues --- 0.46952 0.47932 0.48218 0.49416 0.49742 Eigenvalues --- 0.50696 0.51450 0.51863 0.52639 0.53697 Eigenvalues --- 0.54475 0.56251 0.56669 0.58843 0.60999 Eigenvalues --- 0.65001 0.67760 1.36483 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-4.37183140D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.89731 0.10269 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002297 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 -0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 0.00000 -0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60608 0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00000 -0.00000 0.00000 2.53143 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 -0.00000 -0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 -0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96315 0.00000 -0.00000 -0.00001 -0.00001 2.96314 R22 2.77290 -0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79372 -0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98651 -0.00000 -0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 -0.00000 -0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 0.00000 -0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 -0.00000 -0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 0.00000 -0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57993 -0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 -0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 -0.00000 -0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 -0.00000 0.00000 0.00000 2.04780 R41 2.64280 -0.00000 -0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 -0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 -0.00000 -0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55365 -0.00000 -0.00000 -0.00000 -0.00000 1.55365 A2 1.86980 0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 0.00000 -0.00000 -0.00000 -0.00000 1.79679 A4 1.79617 -0.00000 0.00000 -0.00000 -0.00000 1.79617 A5 1.90787 -0.00000 -0.00000 0.00000 -0.00000 1.90787 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 -0.00000 -0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 -0.00000 -0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 0.00000 0.00000 0.00000 0.00000 1.99788 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 -0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88966 -0.00000 -0.00000 -0.00000 -0.00000 1.88966 A17 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A18 1.96153 0.00000 0.00000 -0.00000 0.00000 1.96153 A19 1.87388 -0.00000 -0.00000 -0.00000 -0.00000 1.87388 A20 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A21 1.97115 -0.00000 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0.00000 0.00000 2.12018 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07434 -0.00000 0.00000 -0.00000 -0.00000 2.07434 A61 2.10873 0.00000 -0.00000 0.00000 0.00000 2.10873 A62 2.10157 -0.00000 -0.00000 -0.00000 -0.00000 2.10157 A63 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A64 2.09030 0.00000 -0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09413 -0.00000 -0.00000 -0.00000 -0.00000 2.09413 A67 2.09400 -0.00000 -0.00000 0.00000 0.00000 2.09400 A68 2.09391 0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.09369 -0.00000 -0.00000 -0.00000 -0.00000 2.09369 A72 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 -0.00000 -0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 -0.00000 -0.00000 -0.00000 2.07645 A75 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A76 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 A77 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0.00000 0.00000 -0.92345 D37 2.85992 0.00000 0.00000 -0.00000 -0.00000 2.85992 D38 1.55136 -0.00000 0.00000 -0.00000 -0.00000 1.55136 D39 -0.03814 0.00000 -0.00000 -0.00000 -0.00000 -0.03814 D40 -2.56368 0.00000 -0.00000 -0.00000 -0.00000 -2.56368 D41 2.45032 -0.00000 -0.00000 0.00000 0.00000 2.45032 D42 -0.07523 -0.00000 0.00000 -0.00000 -0.00000 -0.07523 D43 0.10053 -0.00000 0.00000 -0.00000 -0.00000 0.10053 D44 2.67384 -0.00000 -0.00000 -0.00000 -0.00000 2.67384 D45 -2.36174 0.00000 0.00000 0.00000 0.00000 -2.36174 D46 0.21157 0.00000 0.00000 0.00000 0.00000 0.21157 D47 -2.85262 -0.00000 -0.00000 -0.00001 -0.00001 -2.85263 D48 0.30341 -0.00000 -0.00000 -0.00001 -0.00001 0.30340 D49 -0.25727 -0.00000 -0.00000 -0.00001 -0.00001 -0.25728 D50 2.89876 -0.00000 -0.00000 -0.00001 -0.00001 2.89875 D51 2.32187 -0.00000 -0.00000 -0.00002 -0.00002 2.32185 D52 -0.80528 -0.00000 -0.00000 -0.00001 -0.00001 -0.80530 D53 0.03044 0.00000 0.00000 0.00002 0.00002 0.03046 D54 3.04215 0.00000 0.00000 0.00001 0.00002 3.04217 D55 -2.52107 0.00000 0.00000 0.00002 0.00002 -2.52105 D56 0.49064 0.00000 0.00000 0.00001 0.00001 0.49065 D57 1.19107 0.00000 0.00000 0.00002 0.00002 1.19109 D58 -2.08041 -0.00000 0.00000 0.00002 0.00002 -2.08039 D59 -0.21496 -0.00000 0.00000 0.00000 0.00000 -0.21495 D60 -2.56676 -0.00000 0.00000 0.00000 0.00000 -2.56676 D61 2.31334 -0.00000 0.00000 -0.00000 -0.00000 2.31334 D62 -0.03846 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D63 3.13311 0.00000 0.00000 0.00000 0.00000 3.13312 D64 -0.20402 -0.00000 0.00000 0.00000 0.00000 -0.20402 D65 -0.02306 0.00000 0.00000 0.00000 0.00000 -0.02306 D66 2.92299 -0.00000 0.00000 0.00000 0.00000 2.92299 D67 -2.84909 -0.00000 0.00000 0.00000 0.00000 -2.84909 D68 0.46851 0.00000 0.00000 0.00001 0.00001 0.46852 D69 0.48412 0.00000 0.00000 0.00000 0.00000 0.48412 D70 -2.48147 0.00000 0.00000 0.00001 0.00001 -2.48146 D71 -0.25695 -0.00000 -0.00000 -0.00000 -0.00000 -0.25695 D72 2.69625 -0.00000 -0.00000 -0.00000 -0.00000 2.69625 D73 2.76718 -0.00000 -0.00000 -0.00001 -0.00001 2.76717 D74 -0.24003 0.00000 -0.00000 -0.00001 -0.00001 -0.24004 D75 -0.09099 -0.00000 -0.00000 -0.00002 -0.00002 -0.09101 D76 3.02349 -0.00000 -0.00000 -0.00002 -0.00002 3.02347 D77 1.24803 -0.00000 -0.00000 -0.00002 -0.00002 1.24800 D78 -1.92068 -0.00000 -0.00000 -0.00002 -0.00002 -1.92070 D79 -2.68761 -0.00000 -0.00000 -0.00002 -0.00002 -2.68763 D80 0.42687 -0.00000 -0.00000 -0.00002 -0.00002 0.42685 D81 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.13996 -0.00000 -0.00000 -0.00000 -0.00000 3.13996 D84 -0.00095 0.00000 -0.00000 0.00000 0.00000 -0.00095 D85 3.14107 -0.00000 -0.00000 0.00000 0.00000 3.14107 D86 -0.00054 -0.00000 -0.00000 0.00000 -0.00000 -0.00054 D87 -0.00124 -0.00000 -0.00000 0.00000 -0.00000 -0.00124 D88 3.14034 -0.00000 -0.00000 0.00000 -0.00000 3.14034 D89 -3.14151 -0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D90 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D91 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D92 -3.14135 0.00000 -0.00000 0.00000 0.00000 -3.14135 D93 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D94 0.00009 0.00000 0.00000 0.00000 0.00000 0.00010 D95 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D96 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D100 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D103 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D104 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 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 0.000102 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.398433D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733238 5.276115 7.319201 2 9 0 -1.124128 7.878302 3.771821 3 9 0 3.834251 9.718500 3.961283 4 8 0 3.139164 5.677383 4.877617 5 1 0 3.376273 5.429702 3.957918 6 7 0 5.318378 7.406720 0.969492 7 7 0 4.494899 6.002092 2.518935 8 7 0 4.996976 7.113139 3.110074 9 7 0 2.017022 7.547522 8.471827 10 7 0 -0.448339 9.374280 15.437618 11 6 0 4.707972 6.228373 1.237033 12 6 0 5.478155 7.936516 2.169340 13 6 0 4.934102 7.260016 4.554923 14 6 0 3.530495 6.987236 5.059298 15 6 0 2.380849 8.044488 4.920572 16 6 0 1.044652 7.520222 4.566570 17 6 0 0.090942 8.347751 4.105461 18 6 0 0.283540 9.778272 4.193656 19 6 0 1.559002 10.217539 4.182536 20 6 0 2.589630 9.395837 4.384411 21 6 0 3.039703 7.615078 6.291400 22 6 0 2.290611 6.927849 7.363301 23 6 0 1.090208 5.482062 8.895658 24 6 0 1.333292 6.743643 9.357389 25 6 0 0.942628 7.293545 10.668641 26 6 0 0.246537 6.522480 11.606375 27 6 0 -0.113338 7.052189 12.832521 28 6 0 0.221006 8.374225 13.142794 29 6 0 0.916110 9.154781 12.215181 30 6 0 1.270856 8.614311 10.991143 31 6 0 -0.149434 8.927600 14.412436 32 1 0 4.413016 5.519299 0.476843 33 1 0 5.925072 8.892354 2.399119 34 1 0 0.837723 6.466656 4.694950 35 1 0 -0.579319 10.398514 4.430199 36 1 0 3.646782 8.420238 6.691237 37 1 0 0.580689 4.667196 9.387366 38 1 0 -0.020422 5.496254 11.383006 39 1 0 -0.652376 6.446768 13.551786 40 1 0 1.175068 10.179335 12.455934 41 1 0 1.809224 9.212557 10.267193 42 1 0 5.278844 8.256589 4.810865 43 1 0 5.595446 6.522469 5.016075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245934 0.000000 3 F 5.951861 5.292234 0.000000 4 O 2.845870 4.923666 4.201600 0.000000 5 H 3.744513 5.126780 4.313182 0.981536 0.000000 6 N 7.596810 7.041400 4.061745 4.797190 4.075667 7 N 5.585372 6.055027 4.040855 2.739861 1.910400 8 N 5.634128 6.204135 2.977313 2.938889 2.485855 9 N 2.562883 5.662710 5.325455 4.204161 5.167988 10 N 9.352161 11.780724 12.254196 11.749504 12.726777 11 C 6.837296 6.569689 4.512861 4.002325 3.132813 12 C 6.900958 6.794223 3.014788 4.231942 3.728409 13 C 4.671470 6.139843 2.757938 2.414676 2.476549 14 C 3.356372 4.910917 2.959342 1.379081 1.913828 15 C 3.719774 3.692169 2.415559 2.485976 2.958830 16 C 3.617616 2.337402 3.602868 2.807096 3.190170 17 C 4.739221 1.344653 3.988997 4.125378 4.396609 18 C 5.669221 2.401948 3.558809 5.043776 5.341407 19 C 5.855485 3.583281 2.339818 4.857270 5.126042 20 C 5.130158 4.058346 1.353599 3.791061 4.065825 21 C 2.869491 4.873915 3.238075 2.400695 3.214698 22 C 1.743800 5.046041 4.663076 2.909009 3.875531 23 C 1.714968 6.074451 7.058699 4.514534 5.441517 24 C 2.543188 6.206845 6.650001 4.946356 5.920684 25 C 3.989215 7.223541 7.696138 6.400993 7.377692 26 C 4.705695 8.068284 9.029599 7.372765 8.335964 27 C 6.079554 9.154258 10.069336 8.703411 9.673077 28 C 6.767523 9.480003 9.958050 9.170701 10.148294 29 C 6.299394 8.779652 8.772694 8.418676 9.386746 30 C 4.984025 7.641745 7.563673 7.035007 8.002547 31 C 8.197059 10.736561 11.212576 10.596771 11.574232 32 H 7.352429 6.861613 5.487220 4.584158 3.633283 33 H 7.406475 7.252850 2.737591 4.923442 4.573422 34 H 3.017620 2.587232 4.482402 2.439866 2.839493 35 H 6.319274 2.661155 4.490200 6.026307 6.368583 36 H 3.733832 5.619453 3.028742 3.327183 4.060482 37 H 2.444679 6.689689 8.095907 5.282434 6.154316 38 H 4.431511 8.051239 9.368448 7.234354 8.165409 39 H 6.775448 9.895431 11.082048 9.497838 10.454986 40 H 7.123141 9.273341 8.913064 9.030843 9.981011 41 H 4.918537 7.250837 6.642379 6.581316 7.521474 42 H 5.267476 6.497750 2.223920 3.351864 3.512632 43 H 4.666310 6.967002 3.798553 2.601281 2.690458 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197793 6.630622 6.149570 0.000000 10 N 15.698821 14.237262 13.665012 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830940 15.431815 12 C 1.321305 2.197955 1.339576 7.200840 14.602661 13 C 3.608948 2.433212 1.453655 4.892254 12.323710 14 C 4.483192 2.890334 2.442518 3.774900 11.368316 15 C 4.964560 3.795846 3.315031 3.604270 10.971824 16 C 5.587181 4.289725 4.231780 4.024584 11.128622 17 C 6.168138 5.235840 5.155990 4.838936 11.391329 18 C 6.431881 5.899133 5.522098 5.126787 11.274996 19 C 5.688344 5.399727 4.754697 5.073144 11.463742 20 C 4.802533 4.315966 3.553866 4.522292 11.463120 21 C 5.792968 4.353253 3.768779 2.409295 9.945579 22 C 7.090662 5.402203 5.044669 1.299105 8.870257 23 C 9.187265 7.247410 7.169116 2.303202 7.766191 24 C 9.310070 7.570344 7.251762 1.377653 6.860295 25 C 10.641123 8.983552 8.579174 2.458622 5.385850 26 C 11.817307 10.044947 9.752060 3.743090 4.826390 27 C 13.052230 11.344982 10.983852 4.878467 3.505832 28 C 13.232859 11.694425 11.182831 5.072184 2.591206 29 C 12.202508 10.805756 10.184534 4.219951 3.506280 30 C 10.875394 9.433793 8.845831 2.835799 4.827455 31 C 14.591874 13.099000 12.550745 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589193 16.196247 33 H 2.149191 3.226975 2.128950 7.345693 14.520850 34 H 5.902459 4.280864 4.497683 4.101684 11.203265 35 H 7.463923 6.980626 6.605413 5.586045 11.055745 36 H 6.046472 4.896411 4.044287 2.566759 9.704606 37 H 10.040483 8.017377 8.055471 3.346273 7.734409 38 H 11.857232 9.960711 9.809689 4.102906 5.626906 39 H 13.960141 12.182610 11.890693 5.843229 3.488312 40 H 12.521692 11.278944 10.552423 4.848550 3.489126 41 H 10.100616 8.806556 8.111329 2.457409 5.644116 42 H 3.934462 3.309119 2.068724 4.954281 12.123437 43 H 4.151325 2.778075 2.083241 5.079181 12.380175 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070877 3.611976 1.516218 0.000000 15 C 4.720407 4.144181 2.695959 1.568028 0.000000 16 C 5.116113 5.057268 3.898162 2.589647 1.478376 17 C 5.834090 5.739315 4.984113 3.819860 2.449500 18 C 6.396797 5.871452 5.300930 4.368287 2.816579 19 C 5.874134 4.961429 4.502990 3.884630 2.437679 20 C 4.942286 3.921700 3.176060 2.672463 1.468742 21 C 5.500246 4.800078 2.594257 1.467357 1.580395 22 C 6.622995 6.176980 3.871094 2.617111 2.687369 23 C 8.502925 8.397725 6.064538 4.789385 4.902356 24 C 8.808754 8.382773 6.024629 4.833282 4.740772 25 C 10.211153 9.655182 7.301407 6.185112 5.972663 26 C 11.292217 10.882415 8.499424 7.339250 7.181348 27 C 12.584874 12.072707 9.697344 8.585146 8.354913 28 C 12.902895 12.175628 9.859324 8.844171 8.507561 29 C 11.977555 11.100241 8.855165 7.920853 7.522602 30 C 10.613630 9.797192 7.528507 6.552871 6.197469 31 C 14.299352 13.510937 11.215781 10.236604 9.862946 32 H 1.080589 3.137197 4.464567 4.892094 5.500273 33 H 3.150964 1.079889 2.879938 4.054630 4.431491 34 H 5.195459 5.483867 4.174847 2.766726 2.218490 35 H 7.452640 6.918519 6.345356 5.378025 3.813725 36 H 5.973169 4.902598 2.750845 2.174911 2.208852 37 H 9.268207 9.315231 7.001959 5.728535 5.882086 38 H 11.217597 11.003675 8.618636 7.404142 7.350011 39 H 13.432579 13.013948 10.621377 9.482134 9.287143 40 H 12.407871 11.373689 9.223813 8.393315 7.924213 41 H 9.942429 8.981345 6.797596 5.919205 5.502499 42 H 4.148715 2.668300 1.085132 2.174787 2.907816 43 H 3.892976 3.180753 1.092709 2.117050 3.557990 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772645 2.378497 1.349031 0.000000 20 C 2.436816 2.723919 2.345356 1.333469 0.000000 21 C 2.638989 3.743037 4.083670 3.662319 2.647692 22 C 3.118498 4.179497 4.711676 4.634068 3.879970 23 C 4.785099 5.670688 6.420043 6.697614 6.157699 24 C 4.861927 5.630217 6.080714 6.236826 5.774342 25 C 6.107132 6.701646 6.966613 7.141374 6.828163 26 C 7.154812 7.721369 8.096292 8.395798 8.118068 27 C 8.359781 8.825067 9.067471 9.361539 9.174383 28 C 8.657906 9.038308 9.058826 9.245230 9.130353 29 C 7.822375 8.191445 8.070548 8.128109 8.011226 30 C 6.520992 6.991128 6.966737 7.000750 6.782246 31 C 10.017366 10.326071 10.263263 10.451486 10.405912 32 H 5.663518 6.312474 7.000437 6.629556 5.798394 33 H 5.513537 6.102890 5.985992 4.898903 3.914084 34 H 1.081342 2.108008 3.394880 3.853821 3.427202 35 H 3.307634 2.181819 1.088659 2.160210 3.324107 36 H 3.477832 4.397214 4.403812 3.725949 2.718605 37 H 5.620951 6.456381 7.292874 7.671614 7.171154 38 H 7.189898 7.817040 8.373459 8.753964 8.426118 39 H 9.206862 9.664333 9.977447 10.338847 10.161121 40 H 8.326461 8.617449 8.319910 8.282390 8.231910 41 H 5.995471 6.455023 6.287733 6.172167 5.937150 42 H 4.304683 5.236432 5.258281 4.251746 2.951546 43 H 4.680523 5.870301 6.284343 5.535450 4.205969 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615456 2.219634 1.365237 0.000000 25 C 4.864294 3.588324 2.539039 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975517 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331457 7.342474 9.050905 9.478808 10.911659 33 H 5.010652 6.458459 8.786980 8.609234 9.786007 34 H 2.952327 3.073057 4.321935 4.696876 6.031562 35 H 4.930405 5.374486 6.848295 6.425991 7.132694 36 H 1.084756 2.125580 4.475312 3.907885 4.939801 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869495 5.064265 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457908 3.726152 4.039144 2.673909 2.143539 42 H 2.759941 4.148495 6.475199 6.207033 7.351447 43 H 3.058116 4.073787 6.035792 6.087847 7.361711 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717610 32 H 11.926122 13.247657 13.643675 12.776293 11.401876 33 H 11.074097 12.194445 12.175031 11.023323 9.775577 34 H 6.936888 8.213856 8.682467 7.986616 6.666489 35 H 8.197755 9.056161 8.980400 8.024284 7.046454 36 H 6.270704 7.329763 7.304837 6.205649 4.916490 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631929 9.740286 9.747646 8.640839 7.374806 43 H 8.487808 9.693692 9.917519 8.980667 7.666768 31 32 33 34 35 31 C 0.000000 32 H 15.054342 0.000000 33 H 13.461822 4.166409 0.000000 34 H 10.072748 5.610047 6.085718 0.000000 35 H 10.099181 8.022416 6.978603 4.187793 0.000000 36 H 8.618908 6.900815 4.882190 3.961370 5.185151 37 H 6.628382 9.737054 9.759610 5.032185 7.665972 38 H 4.579107 11.772862 11.295690 6.812356 8.525612 39 H 2.673611 14.052492 13.176710 8.981333 9.941076 40 H 2.673770 13.255144 11.196356 8.609916 8.218171 41 H 4.593537 10.782895 8.885343 6.287581 6.417330 42 H 11.050187 5.198669 2.576495 4.789660 6.249065 43 H 11.272973 4.796781 3.545909 4.768874 7.314007 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634060 2.243045 0.000000 39 H 8.333335 4.693583 2.450805 0.000000 40 H 6.514255 6.336645 4.950920 4.297965 0.000000 41 H 4.097785 4.789959 4.289936 4.949507 2.475359 42 H 2.495237 7.476681 8.882269 10.717207 8.887351 43 H 3.194525 6.906375 8.551544 10.578250 9.394888 41 42 43 41 H 0.000000 42 H 6.536333 0.000000 43 H 7.010442 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202185 0.0637651 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4147436971 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000012 -0.000000 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1463. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3426 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1463. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 2333 1819. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000973 0.000000079 -0.000000510 2 9 0.000000655 0.000001928 -0.000000465 3 9 0.000001132 -0.000000117 0.000000821 4 8 -0.000000509 0.000000002 -0.000000181 5 1 -0.000000356 0.000000042 -0.000000239 6 7 0.000000682 -0.000000098 0.000000335 7 7 0.000000401 -0.000000073 0.000000110 8 7 0.000000391 -0.000000472 0.000000412 9 7 -0.000000400 -0.000000205 -0.000000037 10 7 -0.000000662 -0.000000666 -0.000000263 11 6 0.000000287 0.000000047 0.000000162 12 6 0.000000855 -0.000000460 0.000000786 13 6 0.000000276 -0.000000686 0.000000298 14 6 0.000000179 -0.000000193 0.000000042 15 6 0.000000464 0.000000520 -0.000000032 16 6 0.000000433 0.000000796 -0.000000065 17 6 0.000000524 0.000001512 -0.000000195 18 6 0.000001333 0.000001077 0.000000108 19 6 0.000001787 0.000000793 0.000000450 20 6 0.000001137 0.000000352 0.000000214 21 6 0.000000142 -0.000000317 0.000000195 22 6 -0.000000285 -0.000000193 -0.000000036 23 6 -0.000001097 0.000000040 -0.000000534 24 6 -0.000000720 -0.000000139 -0.000000352 25 6 -0.000000708 -0.000000229 -0.000000242 26 6 -0.000001180 -0.000000123 -0.000000446 27 6 -0.000001110 -0.000000111 -0.000000488 28 6 -0.000000751 -0.000000393 -0.000000057 29 6 -0.000000308 -0.000000591 0.000000163 30 6 -0.000000235 -0.000000387 0.000000075 31 6 -0.000000599 -0.000000439 -0.000000117 32 1 0.000000196 0.000000324 -0.000000069 33 1 0.000001231 -0.000000592 0.000000820 34 1 -0.000000123 0.000000906 -0.000000386 35 1 0.000001466 0.000001633 0.000000055 36 1 0.000000366 -0.000000520 0.000000370 37 1 -0.000001566 0.000000162 -0.000000823 38 1 -0.000001539 0.000000005 -0.000000749 39 1 -0.000001515 -0.000000140 -0.000000676 40 1 0.000000123 -0.000000653 0.000000309 41 1 0.000000106 -0.000000493 0.000000235 42 1 0.000000603 -0.000000887 0.000000624 43 1 -0.000000134 -0.000001039 0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001928 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000472 RMS 0.000000088 Search for a local minimum. Step number 36 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 36 DE= 2.64D-11 DEPred=-1.40D-11 R=-1.89D+00 Trust test=-1.89D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00028 0.00150 0.00222 0.00333 0.00913 Eigenvalues --- 0.01226 0.01496 0.01536 0.01601 0.01805 Eigenvalues --- 0.01858 0.01905 0.01961 0.02025 0.02095 Eigenvalues --- 0.02118 0.02153 0.02170 0.02190 0.02214 Eigenvalues --- 0.02219 0.02233 0.02238 0.02252 0.02388 Eigenvalues --- 0.02464 0.02483 0.02534 0.02591 0.02628 Eigenvalues --- 0.02832 0.03609 0.04196 0.05155 0.05553 Eigenvalues --- 0.05694 0.05908 0.06110 0.06596 0.07423 Eigenvalues --- 0.08072 0.08597 0.09211 0.10002 0.12494 Eigenvalues --- 0.13117 0.14427 0.15823 0.15875 0.15943 Eigenvalues --- 0.15991 0.16002 0.16013 0.16020 0.16104 Eigenvalues --- 0.16654 0.17833 0.19676 0.20423 0.21202 Eigenvalues --- 0.22007 0.22350 0.22897 0.22935 0.23964 Eigenvalues --- 0.24057 0.24249 0.24376 0.24462 0.24992 Eigenvalues --- 0.25096 0.25839 0.25938 0.26702 0.27476 Eigenvalues --- 0.29521 0.29937 0.30737 0.31723 0.32381 Eigenvalues --- 0.33230 0.33937 0.34451 0.34992 0.35047 Eigenvalues --- 0.35272 0.35333 0.35387 0.35420 0.35469 Eigenvalues --- 0.35478 0.35597 0.35652 0.35835 0.35856 Eigenvalues --- 0.35991 0.36140 0.36737 0.40529 0.42243 Eigenvalues --- 0.42751 0.43976 0.44842 0.46049 0.46423 Eigenvalues --- 0.46983 0.47884 0.48228 0.49344 0.49898 Eigenvalues --- 0.50831 0.51371 0.51902 0.52620 0.53571 Eigenvalues --- 0.54759 0.56464 0.56651 0.58822 0.61124 Eigenvalues --- 0.64983 0.67962 1.42960 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.46431213D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27216 0.72784 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002037 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 -0.00000 -0.00000 0.00000 -0.00000 3.24082 R3 2.54103 -0.00000 0.00000 0.00000 0.00000 2.54103 R4 2.55793 -0.00000 0.00000 -0.00000 0.00000 2.55793 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 0.00000 -0.00000 0.00000 -0.00000 2.60609 R7 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 0.00000 -0.00000 0.00000 0.00000 2.49691 R9 2.56053 -0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 0.00000 0.00000 2.49263 R11 2.53143 -0.00000 -0.00000 0.00000 0.00000 2.53143 R12 2.74701 -0.00000 -0.00000 0.00000 -0.00000 2.74701 R13 2.45495 0.00000 -0.00000 0.00000 -0.00000 2.45495 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 -0.00000 -0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05060 -0.00000 -0.00000 0.00000 -0.00000 2.05060 R20 2.06492 0.00000 0.00000 -0.00000 0.00000 2.06492 R21 2.96314 0.00000 0.00000 -0.00000 0.00000 2.96315 R22 2.77290 0.00000 -0.00000 0.00000 -0.00000 2.77290 R23 2.79373 0.00000 -0.00000 0.00000 -0.00000 2.79373 R24 2.77552 -0.00000 -0.00000 0.00000 -0.00000 2.77552 R25 2.98651 0.00000 0.00000 0.00000 0.00000 2.98651 R26 2.54025 0.00000 0.00000 -0.00000 0.00000 2.54025 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73277 -0.00000 -0.00000 0.00000 -0.00000 2.73277 R29 2.54930 0.00000 0.00000 -0.00000 0.00000 2.54930 R30 2.05727 0.00000 0.00000 0.00000 0.00000 2.05727 R31 2.51989 -0.00000 0.00000 0.00000 0.00000 2.51989 R32 2.79168 0.00000 0.00000 -0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 0.00000 2.57992 R35 2.04002 -0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 0.00000 2.78656 R37 2.64456 0.00000 0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 -0.00000 0.00000 -0.00000 0.00000 2.64303 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 0.00000 -0.00000 0.00000 0.00000 2.04780 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 0.00000 -0.00000 0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 -0.00000 0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 -0.00000 -0.00000 0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 0.00000 2.04818 R47 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55365 0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.86980 0.00000 0.00000 -0.00000 0.00000 1.86980 A3 1.79679 -0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79617 0.00000 0.00000 0.00000 0.00000 1.79617 A5 1.90787 -0.00000 0.00000 -0.00000 -0.00000 1.90787 A6 2.09492 -0.00000 -0.00000 0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 -0.00000 0.00000 2.28028 A8 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 -0.00000 -0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 -0.00000 -0.00000 0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 -0.00000 0.00000 2.12589 A12 1.92604 0.00000 -0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 -0.00000 -0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93104 -0.00000 -0.00000 0.00000 -0.00000 1.93104 A16 1.88966 0.00000 0.00000 0.00000 0.00000 1.88966 A17 1.90191 0.00000 0.00000 -0.00000 -0.00000 1.90191 A18 1.96153 -0.00000 -0.00000 0.00000 0.00000 1.96153 A19 1.87388 0.00000 0.00000 -0.00000 -0.00000 1.87388 A20 1.90505 -0.00000 -0.00000 0.00000 -0.00000 1.90505 A21 1.97115 0.00000 0.00000 -0.00000 -0.00000 1.97114 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0.00000 -0.00000 2.12803 A41 2.05346 -0.00000 -0.00000 0.00000 -0.00000 2.05346 A42 2.11350 -0.00000 -0.00000 0.00000 -0.00000 2.11350 A43 2.10873 0.00000 0.00000 -0.00000 0.00000 2.10873 A44 2.18929 -0.00000 -0.00000 0.00000 -0.00000 2.18929 A45 2.02629 -0.00000 -0.00000 -0.00000 -0.00000 2.02629 A46 2.14644 0.00000 -0.00000 -0.00000 -0.00000 2.14644 A47 1.92981 -0.00000 -0.00000 -0.00000 -0.00000 1.92981 A48 1.94080 0.00000 0.00000 0.00000 0.00000 1.94080 A49 1.98896 0.00000 -0.00000 0.00000 0.00000 1.98896 A50 2.19489 -0.00000 -0.00000 -0.00000 -0.00000 2.19489 A51 2.09906 0.00000 0.00000 0.00000 0.00000 2.09906 A52 1.93382 0.00000 -0.00000 0.00000 0.00000 1.93382 A53 2.10020 -0.00000 -0.00000 -0.00000 -0.00000 2.10020 A54 2.24915 0.00000 0.00000 -0.00000 0.00000 2.24915 A55 1.99344 0.00000 -0.00000 0.00000 -0.00000 1.99344 A56 2.07772 0.00000 -0.00000 0.00000 0.00000 2.07772 A57 2.21202 -0.00000 0.00000 -0.00000 0.00000 2.21202 A58 2.12018 0.00000 -0.00000 -0.00000 -0.00000 2.12018 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07434 -0.00000 0.00000 -0.00000 -0.00000 2.07434 A61 2.10873 -0.00000 -0.00000 0.00000 -0.00000 2.10873 A62 2.10157 -0.00000 0.00000 -0.00000 0.00000 2.10157 A63 2.07288 0.00000 -0.00000 0.00000 -0.00000 2.07288 A64 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 -0.00000 -0.00000 0.00000 -0.00000 2.09876 A66 2.09413 -0.00000 0.00000 -0.00000 0.00000 2.09413 A67 2.09400 -0.00000 -0.00000 -0.00000 -0.00000 2.09400 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09528 -0.00000 -0.00000 0.00000 -0.00000 2.09528 A70 2.09017 0.00000 -0.00000 0.00000 0.00000 2.09017 A71 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A72 2.09932 -0.00000 -0.00000 -0.00000 -0.00000 2.09932 A73 2.10883 -0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07645 0.00000 0.00000 -0.00000 0.00000 2.07645 A75 2.09790 0.00000 -0.00000 0.00000 -0.00000 2.09790 A76 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 A77 3.14184 -0.00000 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0.00001 -3.12953 D19 0.01013 0.00000 0.00000 0.00000 0.00000 0.01014 D20 -0.87098 -0.00000 -0.00002 0.00000 -0.00001 -0.87099 D21 -3.02767 0.00000 -0.00002 0.00000 -0.00001 -3.02768 D22 1.18542 -0.00000 -0.00002 0.00000 -0.00001 1.18541 D23 2.25195 -0.00000 -0.00002 0.00000 -0.00002 2.25194 D24 0.09526 -0.00000 -0.00002 0.00000 -0.00002 0.09524 D25 -1.97483 -0.00000 -0.00002 0.00000 -0.00002 -1.97485 D26 -0.00786 -0.00000 0.00000 -0.00000 0.00000 -0.00786 D27 -3.12538 -0.00000 0.00000 -0.00000 -0.00000 -3.12538 D28 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D29 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D30 1.15002 0.00000 -0.00000 -0.00000 -0.00000 1.15002 D31 -1.34979 0.00000 0.00000 0.00000 0.00000 -1.34979 D32 -2.65835 0.00000 0.00000 -0.00000 0.00000 -2.65835 D33 -3.01849 -0.00000 -0.00000 0.00000 0.00000 -3.01849 D34 0.76488 -0.00000 0.00000 0.00000 0.00000 0.76488 D35 -0.54368 -0.00000 0.00000 0.00000 0.00000 -0.54368 D36 -0.92345 -0.00000 -0.00000 0.00000 0.00000 -0.92345 D37 2.85992 -0.00000 0.00000 0.00000 0.00000 2.85992 D38 1.55136 0.00000 0.00000 0.00000 0.00000 1.55136 D39 -0.03814 -0.00000 0.00000 0.00000 0.00000 -0.03814 D40 -2.56368 -0.00000 0.00000 -0.00000 0.00000 -2.56368 D41 2.45032 -0.00000 -0.00000 -0.00000 -0.00000 2.45032 D42 -0.07523 -0.00000 0.00000 -0.00000 -0.00000 -0.07523 D43 0.10053 -0.00000 0.00000 -0.00000 -0.00000 0.10053 D44 2.67384 0.00000 0.00000 0.00000 0.00000 2.67384 D45 -2.36174 -0.00000 -0.00000 -0.00000 -0.00000 -2.36174 D46 0.21157 -0.00000 -0.00000 0.00000 0.00000 0.21157 D47 -2.85263 0.00000 0.00001 -0.00000 0.00001 -2.85263 D48 0.30340 0.00000 0.00001 -0.00000 0.00001 0.30341 D49 -0.25728 0.00000 0.00001 -0.00000 0.00001 -0.25728 D50 2.89875 0.00000 0.00001 -0.00000 0.00001 2.89876 D51 2.32185 0.00000 0.00001 -0.00000 0.00001 2.32186 D52 -0.80530 0.00000 0.00001 -0.00000 0.00001 -0.80529 D53 0.03046 -0.00000 -0.00002 0.00000 -0.00001 0.03045 D54 3.04217 0.00000 -0.00001 0.00000 -0.00001 3.04216 D55 -2.52105 -0.00000 -0.00001 0.00000 -0.00001 -2.52107 D56 0.49065 -0.00000 -0.00001 0.00000 -0.00001 0.49064 D57 1.19109 -0.00000 -0.00002 0.00000 -0.00001 1.19108 D58 -2.08039 0.00000 -0.00001 0.00000 -0.00001 -2.08040 D59 -0.21495 0.00000 -0.00000 0.00000 -0.00000 -0.21496 D60 -2.56676 0.00000 -0.00000 0.00000 -0.00000 -2.56676 D61 2.31334 0.00000 0.00000 -0.00000 -0.00000 2.31334 D62 -0.03847 0.00000 0.00000 -0.00000 0.00000 -0.03847 D63 3.13312 -0.00000 -0.00000 0.00000 -0.00000 3.13312 D64 -0.20402 0.00000 -0.00000 0.00000 -0.00000 -0.20402 D65 -0.02306 -0.00000 -0.00000 -0.00000 -0.00000 -0.02306 D66 2.92299 0.00000 -0.00000 -0.00000 -0.00000 2.92299 D67 -2.84909 -0.00000 -0.00000 0.00000 -0.00000 -2.84909 D68 0.46852 -0.00000 -0.00000 0.00000 -0.00000 0.46851 D69 0.48412 -0.00000 -0.00000 0.00000 -0.00000 0.48412 D70 -2.48146 -0.00000 -0.00000 0.00000 -0.00000 -2.48146 D71 -0.25695 0.00000 0.00000 -0.00000 0.00000 -0.25695 D72 2.69625 0.00000 0.00000 -0.00000 0.00000 2.69625 D73 2.76717 0.00000 0.00001 -0.00000 0.00001 2.76718 D74 -0.24004 0.00000 0.00000 -0.00000 0.00000 -0.24004 D75 -0.09101 0.00000 0.00001 0.00000 0.00002 -0.09099 D76 3.02347 0.00000 0.00001 0.00000 0.00002 3.02349 D77 1.24800 0.00000 0.00002 0.00000 0.00002 1.24802 D78 -1.92070 0.00000 0.00002 0.00000 0.00002 -1.92068 D79 -2.68763 0.00000 0.00001 0.00000 0.00002 -2.68761 D80 0.42685 0.00000 0.00001 0.00000 0.00002 0.42687 D81 0.00533 -0.00000 -0.00000 -0.00000 -0.00000 0.00533 D82 -3.13558 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.13996 0.00000 0.00000 -0.00000 0.00000 3.13996 D84 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D85 3.14107 -0.00000 -0.00000 -0.00000 -0.00000 3.14106 D86 -0.00054 0.00000 0.00000 -0.00000 -0.00000 -0.00054 D87 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D88 3.14034 0.00000 0.00000 -0.00000 0.00000 3.14034 D89 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D90 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D91 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D92 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D93 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D94 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D96 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00022 0.00000 -0.00000 0.00000 0.00000 -0.00022 D98 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D99 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D100 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D103 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D104 0.00020 -0.00000 -0.00000 -0.00000 -0.00000 0.00020 D105 0.00012 0.00000 0.00000 -0.00000 0.00000 0.00012 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 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 0.000020 0.000004 NO Predicted change in Energy=-3.480358D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733271 5.276102 7.319213 2 9 0 -1.124122 7.878318 3.771847 3 9 0 3.834267 9.718500 3.961304 4 8 0 3.139164 5.677380 4.877614 5 1 0 3.376272 5.429699 3.957914 6 7 0 5.318339 7.406728 0.969478 7 7 0 4.494895 6.002085 2.518926 8 7 0 4.996969 7.113134 3.110064 9 7 0 2.017033 7.547517 8.471829 10 7 0 -0.448384 9.374293 15.437595 11 6 0 4.707948 6.228374 1.237022 12 6 0 5.478127 7.936521 2.169326 13 6 0 4.934108 7.260005 4.554913 14 6 0 3.530503 6.987231 5.059298 15 6 0 2.380860 8.044490 4.920583 16 6 0 1.044659 7.520229 4.566589 17 6 0 0.090952 8.347762 4.105481 18 6 0 0.283556 9.778281 4.193674 19 6 0 1.559020 10.217546 4.182551 20 6 0 2.589643 9.395839 4.384426 21 6 0 3.039721 7.615070 6.291405 22 6 0 2.290632 6.927841 7.363308 23 6 0 1.090236 5.482051 8.895667 24 6 0 1.333307 6.743637 9.357393 25 6 0 0.942632 7.293542 10.668640 26 6 0 0.246541 6.522477 11.606374 27 6 0 -0.113345 7.052190 12.832515 28 6 0 0.220985 8.374231 13.142782 29 6 0 0.916089 9.154787 12.215169 30 6 0 1.270847 8.614313 10.991136 31 6 0 -0.149469 8.927610 14.412418 32 1 0 4.412988 5.519300 0.476833 33 1 0 5.925037 8.892362 2.399103 34 1 0 0.837726 6.466665 4.694972 35 1 0 -0.579301 10.398528 4.430214 36 1 0 3.646806 8.420226 6.691241 37 1 0 0.580721 4.667183 9.387377 38 1 0 -0.020408 5.496248 11.383009 39 1 0 -0.652383 6.446768 13.551779 40 1 0 1.175036 10.179344 12.455917 41 1 0 1.809214 9.212560 10.267186 42 1 0 5.278857 8.256576 4.810857 43 1 0 5.595451 6.522452 5.016056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245953 0.000000 3 F 5.951860 5.292238 0.000000 4 O 2.845868 4.923662 4.201600 0.000000 5 H 3.744512 5.126782 4.313187 0.981536 0.000000 6 N 7.596803 7.041375 4.061746 4.797184 4.075662 7 N 5.585371 6.055031 4.040869 2.739862 1.910400 8 N 5.634124 6.204129 2.977317 2.938888 2.485852 9 N 2.562883 5.662695 5.325443 4.204161 5.167989 10 N 9.352161 11.780672 12.254176 11.749505 12.726778 11 C 6.837293 6.569680 4.512872 4.002322 3.132810 12 C 6.900950 6.794199 3.014782 4.231936 3.728404 13 C 4.671464 6.139841 2.757937 2.414676 2.476546 14 C 3.356370 4.910916 2.959341 1.379081 1.913828 15 C 3.719781 3.692168 2.415558 2.485977 2.958835 16 C 3.617629 2.337402 3.602871 2.807095 3.190176 17 C 4.739239 1.344653 3.989000 4.125376 4.396612 18 C 5.669241 2.401948 3.558809 5.043775 5.341408 19 C 5.855501 3.583282 2.339818 4.857270 5.126046 20 C 5.130164 4.058346 1.353599 3.791061 4.065829 21 C 2.869491 4.873916 3.238069 2.400695 3.214699 22 C 1.743800 5.046041 4.663069 2.909009 3.875532 23 C 1.714968 6.074455 7.058693 4.514534 5.441517 24 C 2.543188 6.206833 6.649991 4.946356 5.920684 25 C 3.989215 7.223516 7.696124 6.400994 7.377693 26 C 4.705695 8.068260 9.029586 7.372765 8.335965 27 C 6.079554 9.154226 10.069321 8.703412 9.673078 28 C 6.767523 9.479961 9.958032 9.170702 10.148295 29 C 6.299394 8.779607 8.772675 8.418678 9.386748 30 C 4.984026 7.641707 7.563656 7.035008 8.002549 31 C 8.197059 10.736513 11.212557 10.596773 11.574233 32 H 7.352427 6.861608 5.487234 4.584156 3.633281 33 H 7.406465 7.252817 2.737571 4.923435 4.573416 34 H 3.017628 2.587232 4.482406 2.439865 2.839501 35 H 6.319300 2.661153 4.490200 6.026307 6.368585 36 H 3.733829 5.619455 3.028731 3.327183 4.060481 37 H 2.444679 6.689697 8.095902 5.282432 6.154315 38 H 4.431511 8.051225 9.368438 7.234354 8.165408 39 H 6.775448 9.895400 11.082034 9.497839 10.454986 40 H 7.123141 9.273290 8.913043 9.030845 9.981013 41 H 4.918537 7.250798 6.642361 6.581318 7.521476 42 H 5.267471 6.497750 2.223916 3.351864 3.512630 43 H 4.666300 6.967000 3.798551 2.601281 2.690451 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197787 6.630626 6.149572 0.000000 10 N 15.698816 14.237268 13.665019 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830938 15.431813 12 C 1.321305 2.197955 1.339576 7.200836 14.602660 13 C 3.608948 2.433211 1.453655 4.892261 12.323725 14 C 4.483187 2.890338 2.442517 3.774901 11.368318 15 C 4.964550 3.795855 3.315031 3.604261 10.971807 16 C 5.587166 4.289733 4.231778 4.024569 11.128590 17 C 6.168114 5.235845 5.155984 4.838923 11.391289 18 C 6.431854 5.899137 5.522091 5.126780 11.274960 19 C 5.688322 5.399733 4.754692 5.073139 11.463716 20 C 4.802521 4.315975 3.553865 4.522283 11.463099 21 C 5.792962 4.353257 3.768778 2.409296 9.945579 22 C 7.090656 5.402206 5.044668 1.299105 8.870257 23 C 9.187258 7.247411 7.169115 2.303202 7.766191 24 C 9.310063 7.570347 7.251763 1.377653 6.860295 25 C 10.641117 8.983556 8.579177 2.458622 5.385850 26 C 11.817300 10.044950 9.752063 3.743090 4.826389 27 C 13.052223 11.344986 10.983856 4.878467 3.505832 28 C 13.232853 11.694430 11.182836 5.072184 2.591206 29 C 12.202503 10.805762 10.184541 4.219951 3.506280 30 C 10.875389 9.433799 8.845837 2.835799 4.827455 31 C 14.591869 13.099006 12.550751 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589192 16.196244 33 H 2.149191 3.226975 2.128950 7.345686 14.520848 34 H 5.902450 4.280875 4.497684 4.101665 11.203228 35 H 7.463894 6.980629 6.605406 5.586042 11.055706 36 H 6.046467 4.896414 4.044287 2.566764 9.704615 37 H 10.040475 8.017377 8.055469 3.346273 7.734409 38 H 11.857225 9.960713 9.809690 4.102906 5.626906 39 H 13.960134 12.182613 11.890696 5.843229 3.488312 40 H 12.521687 11.278951 10.552431 4.848550 3.489127 41 H 10.100611 8.806563 8.111335 2.457410 5.644116 42 H 3.934462 3.309120 2.068724 4.954288 12.123454 43 H 4.151329 2.778069 2.083241 5.079193 12.380203 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070877 3.611970 1.516218 0.000000 15 C 4.720407 4.144169 2.695961 1.568030 0.000000 16 C 5.116111 5.057252 3.898162 2.589647 1.478376 17 C 5.834082 5.739292 4.984111 3.819859 2.449499 18 C 6.396787 5.871425 5.300928 4.368287 2.816579 19 C 5.874128 4.961406 4.502990 3.884633 2.437681 20 C 4.942287 3.921685 3.176061 2.672464 1.468741 21 C 5.500245 4.800071 2.594258 1.467356 1.580396 22 C 6.622994 6.176973 3.871095 2.617110 2.687368 23 C 8.502922 8.397718 6.064537 4.789384 4.902356 24 C 8.808752 8.382768 6.024633 4.833283 4.740766 25 C 10.211151 9.655179 7.301415 6.185113 5.972653 26 C 11.292214 10.882411 8.499431 7.339250 7.181339 27 C 12.584872 12.072704 9.697353 8.585147 8.354902 28 C 12.902893 12.175626 9.859336 8.844173 8.507546 29 C 11.977554 11.100240 8.855179 7.920855 7.522586 30 C 10.613629 9.797190 7.528519 6.552873 6.197454 31 C 14.299351 13.510936 11.215795 10.236606 9.862930 32 H 1.080589 3.137197 4.464567 4.892094 5.500276 33 H 3.150964 1.079889 2.879939 4.054622 4.431472 34 H 5.195461 5.483856 4.174847 2.766725 2.218489 35 H 7.452628 6.918491 6.345356 5.378027 3.813726 36 H 5.973168 4.902593 2.750845 2.174911 2.208851 37 H 9.268204 9.315224 7.001957 5.728533 5.882087 38 H 11.217594 11.003671 8.618640 7.404142 7.350005 39 H 13.432576 13.013945 10.621386 9.482134 9.287132 40 H 12.407870 11.373689 9.223829 8.393318 7.924195 41 H 9.942428 8.981343 6.797609 5.919207 5.502483 42 H 4.148715 2.668301 1.085132 2.174787 2.907818 43 H 3.892973 3.180759 1.092709 2.117050 3.557992 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411875 1.446119 0.000000 19 C 2.772647 2.378499 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333470 0.000000 21 C 2.638988 3.743039 4.083675 3.662325 2.647693 22 C 3.118495 4.179498 4.711682 4.634073 3.879969 23 C 4.785099 5.670692 6.420052 6.697622 6.157699 24 C 4.861915 5.630208 6.080710 6.236824 5.774336 25 C 6.107113 6.701626 6.966599 7.141365 6.828151 26 C 7.154794 7.721351 8.096280 8.395790 8.118059 27 C 8.359759 8.825042 9.067452 9.361526 9.174369 28 C 8.657878 9.038275 9.058798 9.245209 9.130336 29 C 7.822345 8.191409 8.070516 8.128085 8.011207 30 C 6.520965 6.991098 6.966711 7.000731 6.782229 31 C 10.017336 10.326034 10.263230 10.451462 10.405893 32 H 5.663520 6.312470 7.000431 6.629554 5.798398 33 H 5.513514 6.102857 5.985954 4.898868 3.914058 34 H 1.081342 2.108008 3.394880 3.853823 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477831 4.397216 4.403818 3.725955 2.718605 37 H 5.620953 6.456389 7.292886 7.671624 7.171156 38 H 7.189886 7.817030 8.373455 8.753962 8.426111 39 H 9.206841 9.664309 9.977430 10.338835 10.161109 40 H 8.326427 8.617407 8.319871 8.282360 8.231887 41 H 5.995443 6.454991 6.287704 6.172145 5.937131 42 H 4.304684 5.236433 5.258283 4.251748 2.951548 43 H 4.680522 5.870299 6.284343 5.535452 4.205971 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365237 0.000000 25 C 4.864294 3.588323 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023613 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447347 6.306965 5.211361 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120047 4.128594 3.772887 2.484442 1.398630 31 C 8.822956 7.722896 6.621426 5.702775 4.228325 32 H 6.331457 7.342473 9.050902 9.478806 10.911656 33 H 5.010642 6.458450 8.786972 8.609227 9.786002 34 H 2.952323 3.073049 4.321928 4.696858 6.031537 35 H 4.930414 5.374497 6.848311 6.425993 7.132683 36 H 1.084756 2.125581 4.475312 3.907889 4.939806 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932082 6.144225 5.894670 4.629254 3.402385 41 H 4.457909 3.726152 4.039145 2.673909 2.143539 42 H 2.759941 4.148497 6.475199 6.207038 7.351456 43 H 3.058118 4.073789 6.035792 6.087856 7.361726 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717609 32 H 11.926119 13.247653 13.643672 12.776290 11.401873 33 H 11.074091 12.194440 12.175028 11.023320 9.775573 34 H 6.936864 8.213828 8.682434 7.986582 6.666458 35 H 8.197747 9.056144 8.980372 8.024251 7.046429 36 H 6.270709 7.329769 7.304845 6.205657 4.916498 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631937 9.740296 9.747660 8.640854 7.374819 43 H 8.487822 9.693710 9.917542 8.980693 7.666790 31 32 33 34 35 31 C 0.000000 32 H 15.054338 0.000000 33 H 13.461820 4.166409 0.000000 34 H 10.072713 5.610053 6.085701 0.000000 35 H 10.099146 8.022408 6.978564 4.187793 0.000000 36 H 8.618916 6.900816 4.882181 3.961366 5.185161 37 H 6.628382 9.737051 9.759601 5.032181 7.665991 38 H 4.579107 11.772859 11.295684 6.812337 8.525612 39 H 2.673611 14.052487 13.176706 8.981306 9.941061 40 H 2.673770 13.255142 11.196354 8.609880 8.218129 41 H 4.593537 10.782894 8.885339 6.287550 6.417301 42 H 11.050202 5.198670 2.576496 4.789661 6.249068 43 H 11.272999 4.796778 3.545919 4.768873 7.314009 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634064 2.243045 0.000000 39 H 8.333340 4.693583 2.450805 0.000000 40 H 6.514265 6.336645 4.950920 4.297965 0.000000 41 H 4.097795 4.789959 4.289936 4.949507 2.475359 42 H 2.495238 7.476680 8.882274 10.717216 8.887369 43 H 3.194527 6.906373 8.551553 10.578267 9.394917 41 42 43 41 H 0.000000 42 H 6.536348 0.000000 43 H 7.010466 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202194 0.0637653 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4153875561 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000015 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 565. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2227 184. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2937. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1998 1914. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 A.U. after 4 cycles NFock= 4 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 -0.000001006 0.000000107 -0.000000530 2 9 0.000000573 0.000001901 -0.000000500 3 9 0.000001398 -0.000000084 0.000000646 4 8 -0.000000395 -0.000000038 -0.000000216 5 1 -0.000000416 0.000000062 -0.000000227 6 7 0.000000928 -0.000000190 0.000000527 7 7 -0.000000039 -0.000000131 0.000000071 8 7 0.000000428 -0.000000413 0.000000387 9 7 -0.000000246 -0.000000240 -0.000000008 10 7 -0.000000645 -0.000000554 -0.000000002 11 6 0.000000410 0.000000129 0.000000119 12 6 0.000000911 -0.000000389 0.000000494 13 6 0.000000165 -0.000000699 0.000000437 14 6 0.000000069 0.000000014 0.000000143 15 6 0.000000429 0.000000109 0.000000124 16 6 0.000000330 0.000000931 -0.000000198 17 6 0.000000871 0.000001370 -0.000000152 18 6 0.000001333 0.000001370 0.000000114 19 6 0.000001362 0.000000712 0.000000437 20 6 0.000001125 0.000000291 0.000000430 21 6 0.000000153 -0.000000245 0.000000106 22 6 -0.000000357 -0.000000159 -0.000000135 23 6 -0.000001191 0.000000047 -0.000000582 24 6 -0.000000714 -0.000000116 -0.000000290 25 6 -0.000000729 -0.000000217 -0.000000259 26 6 -0.000001203 -0.000000129 -0.000000497 27 6 -0.000001162 -0.000000196 -0.000000458 28 6 -0.000000683 -0.000000376 -0.000000103 29 6 -0.000000229 -0.000000530 0.000000131 30 6 -0.000000243 -0.000000414 0.000000051 31 6 -0.000000645 -0.000000557 -0.000000259 32 1 0.000000203 0.000000315 -0.000000013 33 1 0.000001262 -0.000000671 0.000000863 34 1 -0.000000091 0.000000977 -0.000000440 35 1 0.000001553 0.000001542 0.000000098 36 1 0.000000359 -0.000000549 0.000000387 37 1 -0.000001572 0.000000165 -0.000000809 38 1 -0.000001556 0.000000028 -0.000000754 39 1 -0.000001514 -0.000000134 -0.000000671 40 1 0.000000157 -0.000000668 0.000000333 41 1 0.000000113 -0.000000499 0.000000243 42 1 0.000000617 -0.000000839 0.000000617 43 1 -0.000000115 -0.000001032 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001901 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000038 Search for a local minimum. Step number 37 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 37 DE= -7.28D-12 DEPred=-3.48D-11 R= 2.09D-01 Trust test= 2.09D-01 RLast= 7.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00040 0.00189 0.00267 0.00315 0.00924 Eigenvalues --- 0.01155 0.01490 0.01533 0.01575 0.01810 Eigenvalues --- 0.01856 0.01913 0.01968 0.02044 0.02106 Eigenvalues --- 0.02121 0.02149 0.02170 0.02184 0.02212 Eigenvalues --- 0.02216 0.02233 0.02241 0.02250 0.02392 Eigenvalues --- 0.02438 0.02477 0.02535 0.02590 0.02632 Eigenvalues --- 0.02805 0.03578 0.04089 0.05222 0.05459 Eigenvalues --- 0.05690 0.05873 0.06176 0.06587 0.07442 Eigenvalues --- 0.07917 0.08543 0.09125 0.10022 0.12450 Eigenvalues --- 0.12986 0.14384 0.15803 0.15877 0.15940 Eigenvalues --- 0.15992 0.16002 0.16006 0.16014 0.16099 Eigenvalues --- 0.16580 0.17772 0.19699 0.20361 0.21257 Eigenvalues --- 0.21999 0.22312 0.22886 0.22936 0.23969 Eigenvalues --- 0.24097 0.24278 0.24377 0.24540 0.24987 Eigenvalues --- 0.25084 0.25803 0.25963 0.26589 0.27329 Eigenvalues --- 0.29286 0.29907 0.30702 0.31742 0.32372 Eigenvalues --- 0.33209 0.33921 0.34415 0.34986 0.35047 Eigenvalues --- 0.35236 0.35330 0.35380 0.35421 0.35472 Eigenvalues --- 0.35478 0.35601 0.35646 0.35840 0.35881 Eigenvalues --- 0.35991 0.36158 0.36803 0.40470 0.42204 Eigenvalues --- 0.42746 0.43555 0.44221 0.46029 0.46385 Eigenvalues --- 0.46964 0.48005 0.48265 0.49192 0.49667 Eigenvalues --- 0.50697 0.51570 0.51872 0.52660 0.53893 Eigenvalues --- 0.54341 0.56449 0.56858 0.58843 0.61105 Eigenvalues --- 0.64996 0.68037 1.33678 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-2.38142248D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.83365 0.16635 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001984 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 0.00000 -0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 0.00000 -0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 -0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 -0.00000 0.00000 -0.00000 2.49263 R11 2.53143 0.00000 -0.00000 0.00000 0.00000 2.53143 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 0.00000 -0.00000 0.00000 0.00000 2.06492 R21 2.96315 -0.00000 -0.00000 -0.00000 -0.00000 2.96314 R22 2.77290 -0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 -0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98651 -0.00000 -0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 -0.00000 -0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 -0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 -0.00000 -0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 -0.00000 -0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 0.00000 -0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 -0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64456 0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 -0.00000 -0.00000 0.00000 0.00000 2.64303 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 -0.00000 -0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 -0.00000 0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55365 -0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 0.00000 -0.00000 -0.00000 -0.00000 1.79679 A4 1.79617 -0.00000 -0.00000 -0.00000 -0.00000 1.79617 A5 1.90787 -0.00000 0.00000 0.00000 0.00000 1.90787 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 0.00000 -0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99788 0.00000 0.00000 0.00000 0.00000 1.99788 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88966 -0.00000 -0.00000 -0.00000 -0.00000 1.88966 A17 1.90191 -0.00000 0.00000 0.00000 0.00000 1.90191 A18 1.96153 0.00000 -0.00000 -0.00000 -0.00000 1.96153 A19 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A20 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A21 1.97114 -0.00000 0.00000 -0.00000 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0.00000 2.12018 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07434 -0.00000 0.00000 -0.00000 -0.00000 2.07434 A61 2.10873 -0.00000 0.00000 0.00000 0.00000 2.10873 A62 2.10157 -0.00000 -0.00000 -0.00000 -0.00000 2.10157 A63 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A64 2.09030 0.00000 -0.00000 0.00000 -0.00000 2.09030 A65 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A66 2.09413 -0.00000 -0.00000 0.00000 0.00000 2.09413 A67 2.09400 -0.00000 0.00000 0.00000 0.00000 2.09400 A68 2.09391 0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09017 0.00000 -0.00000 0.00000 -0.00000 2.09017 A71 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A72 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 -0.00000 0.00000 -0.00000 2.07645 A75 2.09790 0.00000 0.00000 -0.00000 -0.00000 2.09790 A76 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00920 -0.00000 0.00000 0.00000 0.00000 0.00920 D2 3.12517 -0.00000 0.00000 -0.00000 -0.00000 3.12516 D3 -0.00783 -0.00000 -0.00000 -0.00000 -0.00000 -0.00783 D4 3.14005 0.00000 0.00000 -0.00000 -0.00000 3.14005 D5 -0.81324 -0.00000 -0.00000 -0.00001 -0.00001 -0.81324 D6 1.73351 0.00000 -0.00000 -0.00000 -0.00001 1.73350 D7 2.95449 0.00000 -0.00000 -0.00000 -0.00001 2.95449 D8 -0.00820 -0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13399 -0.00000 -0.00000 0.00000 0.00000 3.13399 D10 0.00769 0.00000 -0.00000 -0.00000 -0.00000 0.00769 D11 -3.13188 -0.00000 -0.00000 -0.00000 -0.00000 -3.13188 D12 -0.00010 0.00000 0.00000 -0.00000 0.00000 -0.00010 D13 3.12649 0.00000 0.00000 0.00000 0.00000 3.12650 D14 0.00525 -0.00000 -0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 -0.00000 0.00000 -0.00000 0.00000 -3.13693 D16 -0.00506 -0.00000 0.00000 0.00000 0.00000 -0.00506 D17 3.13461 0.00000 0.00000 0.00000 0.00000 3.13461 D18 -3.12953 -0.00000 -0.00000 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0.00000 -0.92345 D37 2.85992 0.00000 -0.00000 -0.00000 -0.00000 2.85992 D38 1.55136 -0.00000 -0.00000 -0.00000 -0.00000 1.55136 D39 -0.03814 0.00000 -0.00000 -0.00000 -0.00000 -0.03814 D40 -2.56368 0.00000 -0.00000 -0.00000 -0.00000 -2.56368 D41 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 D42 -0.07523 0.00000 0.00000 -0.00000 -0.00000 -0.07523 D43 0.10053 0.00000 0.00000 0.00000 0.00000 0.10053 D44 2.67384 -0.00000 -0.00000 -0.00000 -0.00000 2.67384 D45 -2.36174 0.00000 0.00000 0.00000 0.00000 -2.36174 D46 0.21157 0.00000 -0.00000 0.00000 0.00000 0.21157 D47 -2.85263 -0.00000 -0.00000 -0.00000 -0.00000 -2.85263 D48 0.30341 -0.00000 -0.00000 -0.00000 -0.00000 0.30341 D49 -0.25728 -0.00000 -0.00000 -0.00000 -0.00000 -0.25728 D50 2.89876 -0.00000 -0.00000 -0.00000 -0.00000 2.89876 D51 2.32186 -0.00000 -0.00000 -0.00000 -0.00001 2.32185 D52 -0.80529 -0.00000 -0.00000 -0.00000 -0.00001 -0.80530 D53 0.03045 0.00000 0.00000 0.00001 0.00001 0.03046 D54 3.04216 0.00000 0.00000 0.00000 0.00001 3.04216 D55 -2.52107 -0.00000 0.00000 0.00000 0.00001 -2.52106 D56 0.49064 0.00000 0.00000 0.00000 0.00000 0.49064 D57 1.19108 -0.00000 0.00000 0.00001 0.00001 1.19109 D58 -2.08040 -0.00000 0.00000 0.00000 0.00001 -2.08039 D59 -0.21496 -0.00000 0.00000 0.00000 0.00000 -0.21495 D60 -2.56676 -0.00000 0.00000 0.00000 0.00000 -2.56676 D61 2.31334 -0.00000 0.00000 -0.00000 -0.00000 2.31334 D62 -0.03847 -0.00000 -0.00000 -0.00000 -0.00000 -0.03847 D63 3.13312 -0.00000 0.00000 -0.00000 -0.00000 3.13312 D64 -0.20402 -0.00000 0.00000 0.00000 0.00000 -0.20402 D65 -0.02306 -0.00000 0.00000 0.00000 0.00000 -0.02306 D66 2.92299 -0.00000 0.00000 0.00000 0.00000 2.92299 D67 -2.84909 0.00000 0.00000 0.00000 0.00000 -2.84909 D68 0.46851 0.00000 0.00000 0.00000 0.00000 0.46852 D69 0.48412 0.00000 0.00000 0.00000 0.00000 0.48412 D70 -2.48146 0.00000 0.00000 0.00000 0.00000 -2.48146 D71 -0.25695 0.00000 -0.00000 -0.00000 -0.00000 -0.25695 D72 2.69625 0.00000 -0.00000 -0.00000 -0.00000 2.69625 D73 2.76718 -0.00000 -0.00000 -0.00000 -0.00000 2.76717 D74 -0.24004 -0.00000 -0.00000 -0.00000 -0.00000 -0.24004 D75 -0.09099 -0.00000 -0.00000 -0.00001 -0.00001 -0.09100 D76 3.02349 -0.00000 -0.00000 -0.00001 -0.00001 3.02348 D77 1.24802 -0.00000 -0.00000 -0.00001 -0.00001 1.24801 D78 -1.92068 -0.00000 -0.00000 -0.00001 -0.00001 -1.92070 D79 -2.68761 -0.00000 -0.00000 -0.00001 -0.00001 -2.68762 D80 0.42687 -0.00000 -0.00000 -0.00001 -0.00001 0.42686 D81 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.13996 -0.00000 -0.00000 0.00000 0.00000 3.13996 D84 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D85 3.14106 0.00000 0.00000 0.00003 0.00003 3.14110 D86 -0.00054 0.00000 0.00000 0.00003 0.00003 -0.00051 D87 -0.00124 -0.00000 0.00000 0.00003 0.00003 -0.00121 D88 3.14034 -0.00000 -0.00000 0.00003 0.00003 3.14037 D89 -3.14151 -0.00000 -0.00000 0.00000 0.00000 -3.14151 D90 0.00023 -0.00000 -0.00000 0.00000 0.00000 0.00024 D91 0.00009 -0.00000 -0.00000 0.00000 0.00000 0.00010 D92 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14134 D93 -3.14143 0.00000 0.00000 -0.00000 0.00000 -3.14143 D94 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D95 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D96 -3.14151 -0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14122 -0.00000 -0.00000 -0.00000 -0.00000 3.14122 D100 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D103 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D104 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D105 0.00012 -0.00000 -0.00000 0.00000 0.00000 0.00012 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 0.00000 0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 0.00000 0.00000 3.14148 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 0.000104 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-6.889737D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733239 5.276111 7.319202 2 9 0 -1.124123 7.878324 3.771828 3 9 0 3.834266 9.718498 3.961296 4 8 0 3.139158 5.677381 4.877614 5 1 0 3.376266 5.429700 3.957914 6 7 0 5.318367 7.406720 0.969489 7 7 0 4.494895 6.002087 2.518931 8 7 0 4.996974 7.113132 3.110072 9 7 0 2.017024 7.547518 8.471827 10 7 0 -0.448354 9.374284 15.437610 11 6 0 4.707963 6.228372 1.237029 12 6 0 5.478148 7.936513 2.169338 13 6 0 4.934104 7.260005 4.554921 14 6 0 3.530496 6.987232 5.059298 15 6 0 2.380855 8.044490 4.920576 16 6 0 1.044654 7.520232 4.566575 17 6 0 0.090949 8.347766 4.105467 18 6 0 0.283554 9.778285 4.193664 19 6 0 1.559019 10.217547 4.182544 20 6 0 2.589642 9.395839 4.384418 21 6 0 3.039709 7.615073 6.291402 22 6 0 2.290615 6.927845 7.363302 23 6 0 1.090209 5.482059 8.895658 24 6 0 1.333294 6.743640 9.357389 25 6 0 0.942627 7.293543 10.668641 26 6 0 0.246566 6.522468 11.606388 27 6 0 -0.113313 7.052179 12.832532 28 6 0 0.220999 8.374226 13.142790 29 6 0 0.916074 9.154792 12.215164 30 6 0 1.270824 8.614321 10.991128 31 6 0 -0.149446 8.927603 14.412430 32 1 0 4.413004 5.519300 0.476838 33 1 0 5.925066 8.892351 2.399118 34 1 0 0.837720 6.466667 4.694955 35 1 0 -0.579301 10.398532 4.430206 36 1 0 3.646792 8.420229 6.691240 37 1 0 0.580686 4.667195 9.387364 38 1 0 -0.020366 5.496232 11.383031 39 1 0 -0.652328 6.446749 13.551807 40 1 0 1.175007 10.179355 12.455905 41 1 0 1.809170 9.212574 10.267167 42 1 0 5.278852 8.256576 4.810865 43 1 0 5.595444 6.522453 5.016069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245941 0.000000 3 F 5.951861 5.292236 0.000000 4 O 2.845870 4.923665 4.201600 0.000000 5 H 3.744513 5.126782 4.313184 0.981536 0.000000 6 N 7.596808 7.041391 4.061746 4.797188 4.075666 7 N 5.585372 6.055029 4.040861 2.739862 1.910401 8 N 5.634127 6.204133 2.977315 2.938889 2.485855 9 N 2.562883 5.662706 5.325449 4.204161 5.167988 10 N 9.352161 11.780706 12.254187 11.749504 12.726778 11 C 6.837295 6.569686 4.512866 4.002324 3.132812 12 C 6.900955 6.794214 3.014786 4.231940 3.728408 13 C 4.671468 6.139843 2.757938 2.414676 2.476548 14 C 3.356372 4.910917 2.959341 1.379081 1.913828 15 C 3.719776 3.692168 2.415558 2.485976 2.958832 16 C 3.617621 2.337403 3.602870 2.807096 3.190173 17 C 4.739227 1.344653 3.988998 4.125378 4.396611 18 C 5.669228 2.401948 3.558809 5.043776 5.341408 19 C 5.855490 3.583281 2.339818 4.857270 5.126044 20 C 5.130160 4.058346 1.353599 3.791061 4.065826 21 C 2.869491 4.873915 3.238072 2.400695 3.214699 22 C 1.743800 5.046042 4.663073 2.909009 3.875531 23 C 1.714968 6.074454 7.058696 4.514534 5.441517 24 C 2.543188 6.206843 6.649997 4.946356 5.920684 25 C 3.989215 7.223535 7.696132 6.400994 7.377693 26 C 4.705695 8.068300 9.029597 7.372765 8.335965 27 C 6.079554 9.154268 10.069333 8.703411 9.673078 28 C 6.767523 9.479990 9.958042 9.170702 10.148295 29 C 6.299394 8.779619 8.772682 8.418677 9.386747 30 C 4.984026 7.641712 7.563661 7.035008 8.002548 31 C 8.197059 10.736545 11.212567 10.596772 11.574232 32 H 7.352429 6.861612 5.487226 4.584157 3.633283 33 H 7.406472 7.252837 2.737584 4.923439 4.573420 34 H 3.017623 2.587232 4.482404 2.439867 2.839497 35 H 6.319283 2.661154 4.490200 6.026308 6.368584 36 H 3.733831 5.619454 3.028736 3.327183 4.060482 37 H 2.444679 6.689692 8.095904 5.282434 6.154316 38 H 4.431512 8.051277 9.368451 7.234353 8.165408 39 H 6.775448 9.895453 11.082047 9.497838 10.454986 40 H 7.123141 9.273292 8.913048 9.030845 9.981012 41 H 4.918537 7.250784 6.642363 6.581318 7.521476 42 H 5.267474 6.497750 2.223918 3.351864 3.512632 43 H 4.666306 6.967001 3.798552 2.601280 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197791 6.630624 6.149570 0.000000 10 N 15.698819 14.237264 13.665014 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431814 12 C 1.321305 2.197955 1.339576 7.200838 14.602660 13 C 3.608948 2.433211 1.453655 4.892256 12.323715 14 C 4.483190 2.890336 2.442518 3.774900 11.368317 15 C 4.964556 3.795850 3.315031 3.604267 10.971818 16 C 5.587176 4.289728 4.231780 4.024580 11.128611 17 C 6.168129 5.235842 5.155988 4.838932 11.391315 18 C 6.431871 5.899135 5.522095 5.126785 11.274983 19 C 5.688336 5.399730 4.754695 5.073143 11.463732 20 C 4.802529 4.315969 3.553865 4.522289 11.463112 21 C 5.792966 4.353255 3.768779 2.409295 9.945579 22 C 7.090660 5.402205 5.044669 1.299105 8.870257 23 C 9.187263 7.247411 7.169116 2.303202 7.766191 24 C 9.310067 7.570346 7.251762 1.377653 6.860295 25 C 10.641121 8.983553 8.579175 2.458622 5.385850 26 C 11.817305 10.044947 9.752059 3.743090 4.826389 27 C 13.052227 11.344983 10.983851 4.878467 3.505832 28 C 13.232857 11.694427 11.182832 5.072184 2.591206 29 C 12.202506 10.805759 10.184538 4.219951 3.506280 30 C 10.875392 9.433796 8.845835 2.835799 4.827455 31 C 14.591872 13.099002 12.550746 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589193 16.196246 33 H 2.149191 3.226975 2.128950 7.345690 14.520848 34 H 5.902456 4.280869 4.497684 4.101678 11.203253 35 H 7.463913 6.980628 6.605411 5.586045 11.055731 36 H 6.046470 4.896412 4.044287 2.566760 9.704609 37 H 10.040481 8.017378 8.055471 3.346273 7.734409 38 H 11.857230 9.960710 9.809685 4.102906 5.626906 39 H 13.960139 12.182610 11.890690 5.843229 3.488312 40 H 12.521689 11.278948 10.552429 4.848549 3.489127 41 H 10.100614 8.806561 8.111336 2.457410 5.644116 42 H 3.934462 3.309119 2.068724 4.954283 12.123442 43 H 4.151326 2.778072 2.083241 5.079184 12.380184 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070877 3.611974 1.516218 0.000000 15 C 4.720407 4.144176 2.695960 1.568029 0.000000 16 C 5.116113 5.057263 3.898162 2.589647 1.478376 17 C 5.834088 5.739306 4.984112 3.819860 2.449499 18 C 6.396794 5.871442 5.300929 4.368287 2.816579 19 C 5.874133 4.961421 4.502990 3.884631 2.437680 20 C 4.942287 3.921694 3.176061 2.672463 1.468741 21 C 5.500245 4.800075 2.594257 1.467357 1.580396 22 C 6.622995 6.176977 3.871094 2.617111 2.687369 23 C 8.502925 8.397722 6.064538 4.789384 4.902356 24 C 8.808754 8.382771 6.024630 4.833283 4.740771 25 C 10.211153 9.655181 7.301409 6.185112 5.972660 26 C 11.292217 10.882412 8.499421 7.339250 7.181352 27 C 12.584874 12.072705 9.697342 8.585146 8.354915 28 C 12.902895 12.175626 9.859328 8.844171 8.507556 29 C 11.977554 11.100241 8.855174 7.920854 7.522590 30 C 10.613629 9.797192 7.528515 6.552872 6.197457 31 C 14.299352 13.510935 11.215785 10.236605 9.862940 32 H 1.080589 3.137197 4.464567 4.892094 5.500275 33 H 3.150964 1.079889 2.879938 4.054627 4.431484 34 H 5.195461 5.483864 4.174847 2.766726 2.218490 35 H 7.452636 6.918508 6.345356 5.378026 3.813725 36 H 5.973168 4.902596 2.750845 2.174911 2.208852 37 H 9.268207 9.315229 7.001958 5.728535 5.882086 38 H 11.217597 11.003671 8.618628 7.404141 7.350021 39 H 13.432579 13.013944 10.621373 9.482133 9.287148 40 H 12.407870 11.373690 9.223826 8.393317 7.924197 41 H 9.942428 8.981346 6.797609 5.919207 5.502480 42 H 4.148715 2.668301 1.085132 2.174787 2.907817 43 H 3.892974 3.180755 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743038 4.083672 3.662321 2.647692 22 C 3.118497 4.179497 4.711678 4.634069 3.879969 23 C 4.785100 5.670690 6.420047 6.697617 6.157699 24 C 4.861924 5.630215 6.080714 6.236826 5.774340 25 C 6.107127 6.701641 6.966609 7.141372 6.828159 26 C 7.154819 7.721382 8.096307 8.395808 8.118073 27 C 8.359785 8.825074 9.067481 9.361546 9.174385 28 C 8.657897 9.038298 9.058816 9.245222 9.130347 29 C 7.822354 8.191417 8.070520 8.128088 8.011211 30 C 6.520971 6.991100 6.966709 7.000729 6.782231 31 C 10.017356 10.326058 10.263251 10.451477 10.405905 32 H 5.663520 6.312474 7.000436 6.629556 5.798396 33 H 5.513529 6.102877 5.985978 4.898890 3.914074 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181819 1.088659 2.160210 3.324107 36 H 3.477832 4.397214 4.403813 3.725950 2.718604 37 H 5.620951 6.456384 7.292877 7.671617 7.171154 38 H 7.189918 7.817070 8.373491 8.753987 8.426130 39 H 9.206873 9.664350 9.977467 10.338862 10.161128 40 H 8.326431 8.617408 8.319866 8.282356 8.231888 41 H 5.995437 6.454977 6.287685 6.172130 5.937125 42 H 4.304684 5.236433 5.258282 4.251747 2.951547 43 H 4.680523 5.870301 6.284343 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365238 0.000000 25 C 4.864294 3.588324 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975517 4.405987 3.776835 2.419854 28 C 7.447346 6.306965 5.211362 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331457 7.342474 9.050905 9.478808 10.911658 33 H 5.010648 6.458455 8.786977 8.609231 9.786004 34 H 2.952326 3.073055 4.321933 4.696871 6.031555 35 H 4.930408 5.374490 6.848301 6.425993 7.132692 36 H 1.084756 2.125581 4.475312 3.907886 4.939802 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869495 5.064266 4.650159 3.401998 40 H 6.932082 6.144225 5.894670 4.629254 3.402385 41 H 4.457909 3.726152 4.039145 2.673909 2.143539 42 H 2.759941 4.148496 6.475199 6.207035 7.351449 43 H 3.058117 4.073788 6.035791 6.087850 7.361715 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717609 32 H 11.926123 13.247657 13.643674 12.776291 11.401874 33 H 11.074092 12.194440 12.175029 11.023322 9.775577 34 H 6.936893 8.213857 8.682456 7.986595 6.666467 35 H 8.197775 9.056175 8.980391 8.024252 7.046423 36 H 6.270703 7.329763 7.304839 6.205654 4.916496 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631926 9.740285 9.747650 8.640848 7.374816 43 H 8.487803 9.693689 9.917526 8.980684 7.666784 31 32 33 34 35 31 C 0.000000 32 H 15.054341 0.000000 33 H 13.461820 4.166409 0.000000 34 H 10.072736 5.610050 6.085712 0.000000 35 H 10.099168 8.022414 6.978588 4.187793 0.000000 36 H 8.618911 6.900816 4.882186 3.961368 5.185154 37 H 6.628382 9.737054 9.759607 5.032184 7.665978 38 H 4.579107 11.772865 11.295684 6.812373 8.525652 39 H 2.673611 14.052493 13.176705 8.981340 9.941103 40 H 2.673770 13.255141 11.196357 8.609887 8.218119 41 H 4.593537 10.782893 8.885344 6.287549 6.417275 42 H 11.050191 5.198669 2.576495 4.789661 6.249067 43 H 11.272981 4.796780 3.545913 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634057 2.243046 0.000000 39 H 8.333333 4.693583 2.450805 0.000000 40 H 6.514262 6.336645 4.950920 4.297964 0.000000 41 H 4.097795 4.789959 4.289936 4.949507 2.475358 42 H 2.495237 7.476681 8.882261 10.717202 8.887365 43 H 3.194526 6.906374 8.551530 10.578243 9.394911 41 42 43 41 H 0.000000 42 H 6.536349 0.000000 43 H 7.010468 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202188 0.0637652 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4149578073 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000033 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2518. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1211 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2518. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3399 2653. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000976 0.000000085 -0.000000508 2 9 0.000000652 0.000001924 -0.000000442 3 9 0.000001183 -0.000000127 0.000000715 4 8 -0.000000501 -0.000000001 -0.000000204 5 1 -0.000000371 0.000000079 -0.000000206 6 7 0.000000792 -0.000000125 0.000000386 7 7 0.000000226 -0.000000046 0.000000104 8 7 0.000000418 -0.000000458 0.000000367 9 7 -0.000000356 -0.000000238 -0.000000031 10 7 -0.000000607 -0.000000705 -0.000000362 11 6 0.000000316 0.000000041 0.000000139 12 6 0.000000873 -0.000000467 0.000000747 13 6 0.000000277 -0.000000651 0.000000311 14 6 0.000000111 -0.000000276 0.000000049 15 6 0.000000518 0.000000421 0.000000066 16 6 0.000000352 0.000000844 -0.000000184 17 6 0.000000641 0.000001438 -0.000000202 18 6 0.000001323 0.000001151 0.000000108 19 6 0.000001604 0.000000818 0.000000406 20 6 0.000001210 0.000000350 0.000000360 21 6 0.000000093 -0.000000244 0.000000201 22 6 -0.000000290 -0.000000163 -0.000000056 23 6 -0.000001092 0.000000063 -0.000000520 24 6 -0.000000755 -0.000000116 -0.000000329 25 6 -0.000000711 -0.000000230 -0.000000233 26 6 -0.000001181 -0.000000091 -0.000000569 27 6 -0.000001231 -0.000000353 -0.000000567 28 6 -0.000000676 -0.000000467 -0.000000263 29 6 -0.000000101 -0.000000456 -0.000000005 30 6 -0.000000195 -0.000000488 0.000000039 31 6 -0.000000783 -0.000000237 0.000000421 32 1 0.000000192 0.000000325 -0.000000059 33 1 0.000001244 -0.000000622 0.000000833 34 1 -0.000000106 0.000000911 -0.000000411 35 1 0.000001499 0.000001604 0.000000091 36 1 0.000000369 -0.000000534 0.000000395 37 1 -0.000001563 0.000000158 -0.000000822 38 1 -0.000001611 0.000000049 -0.000000763 39 1 -0.000001597 -0.000000115 -0.000000662 40 1 0.000000186 -0.000000648 0.000000375 41 1 0.000000155 -0.000000514 0.000000289 42 1 0.000000604 -0.000000870 0.000000631 43 1 -0.000000134 -0.000001021 0.000000366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001924 RMS 0.000000658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000391 RMS 0.000000078 Search for a local minimum. Step number 38 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 38 DE= -9.09D-12 DEPred=-6.89D-12 R= 1.32D+00 Trust test= 1.32D+00 RLast= 7.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00036 0.00144 0.00216 0.00358 0.00962 Eigenvalues --- 0.01228 0.01514 0.01566 0.01580 0.01809 Eigenvalues --- 0.01856 0.01916 0.01983 0.02049 0.02109 Eigenvalues --- 0.02122 0.02169 0.02180 0.02195 0.02214 Eigenvalues --- 0.02218 0.02234 0.02247 0.02270 0.02409 Eigenvalues --- 0.02473 0.02488 0.02542 0.02598 0.02634 Eigenvalues --- 0.02943 0.03567 0.04146 0.05261 0.05464 Eigenvalues --- 0.05686 0.05845 0.06218 0.06595 0.07448 Eigenvalues --- 0.07916 0.08594 0.09196 0.10058 0.12540 Eigenvalues --- 0.13025 0.14662 0.15776 0.15881 0.15933 Eigenvalues --- 0.15997 0.16002 0.16013 0.16046 0.16106 Eigenvalues --- 0.16573 0.17752 0.19726 0.20353 0.21239 Eigenvalues --- 0.21996 0.22343 0.22909 0.22957 0.23959 Eigenvalues --- 0.24074 0.24280 0.24396 0.24564 0.24985 Eigenvalues --- 0.25076 0.25901 0.25944 0.26671 0.27244 Eigenvalues --- 0.29280 0.30018 0.30778 0.31798 0.32422 Eigenvalues --- 0.33251 0.33952 0.34437 0.34989 0.35060 Eigenvalues --- 0.35279 0.35332 0.35374 0.35430 0.35465 Eigenvalues --- 0.35479 0.35618 0.35637 0.35835 0.35879 Eigenvalues --- 0.35992 0.36173 0.36786 0.40534 0.42218 Eigenvalues --- 0.42749 0.44053 0.44316 0.46043 0.46391 Eigenvalues --- 0.46945 0.47858 0.48221 0.49158 0.49690 Eigenvalues --- 0.50657 0.51678 0.52019 0.52856 0.54051 Eigenvalues --- 0.54368 0.56457 0.56846 0.58868 0.61030 Eigenvalues --- 0.65003 0.67811 1.42298 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.52433635D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32343 0.67657 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004479 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 -0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 -0.00000 -0.00000 0.00000 0.00000 3.24082 R3 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 -0.00000 0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 -0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 -0.00000 -0.00000 0.00000 0.00000 2.60609 R7 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 0.00000 0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 -0.00000 0.00000 -0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 -0.00000 -0.00000 0.00000 0.00000 2.53143 R12 2.74701 -0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45495 -0.00000 -0.00000 0.00000 0.00000 2.45495 R14 2.60339 -0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 -0.00000 -0.00000 0.00000 0.00000 2.18741 R16 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 -0.00000 2.04069 R18 2.86524 0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 -0.00000 -0.00000 0.00000 0.00000 2.05060 R20 2.06492 0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96314 0.00000 0.00000 -0.00000 -0.00000 2.96314 R22 2.77290 0.00000 -0.00000 0.00000 0.00000 2.77290 R23 2.79373 0.00000 -0.00000 0.00000 0.00000 2.79373 R24 2.77552 0.00000 -0.00000 0.00000 0.00000 2.77552 R25 2.98651 0.00000 0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 0.00000 0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 -0.00000 -0.00000 0.00000 0.00000 2.73277 R29 2.54930 0.00000 0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 0.00000 0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 -0.00000 0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 -0.00000 0.00000 0.00000 2.64456 R38 2.64303 -0.00000 -0.00000 0.00000 0.00000 2.64303 R39 2.61407 0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 -0.00000 0.00000 2.70926 R45 2.61590 0.00000 -0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 -0.00000 -0.00000 0.00000 0.00000 1.55365 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 -0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79617 0.00000 0.00000 -0.00000 0.00000 1.79617 A5 1.90787 -0.00000 -0.00000 -0.00000 -0.00000 1.90787 A6 2.09492 0.00000 -0.00000 0.00000 0.00000 2.09492 A7 2.28028 -0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 -0.00000 -0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 -0.00000 -0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 0.00000 -0.00000 0.00000 0.00000 2.15941 A11 2.12589 0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 0.00000 -0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 -0.00000 -0.00000 0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93104 -0.00000 -0.00000 0.00000 0.00000 1.93104 A16 1.88966 0.00000 0.00000 -0.00000 -0.00000 1.88966 A17 1.90191 0.00000 -0.00000 0.00000 0.00000 1.90191 A18 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A19 1.87388 0.00000 0.00000 -0.00000 -0.00000 1.87388 A20 1.90505 -0.00000 -0.00000 0.00000 0.00000 1.90505 A21 1.97114 0.00000 0.00000 0.00000 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3.14184 -0.00000 -0.00000 0.00000 0.00000 3.14184 D1 0.00920 0.00000 -0.00000 0.00000 0.00000 0.00920 D2 3.12516 0.00000 0.00000 0.00000 0.00000 3.12517 D3 -0.00783 -0.00000 0.00000 -0.00000 -0.00000 -0.00783 D4 3.14005 -0.00000 0.00000 0.00001 0.00001 3.14005 D5 -0.81324 0.00000 0.00000 -0.00001 -0.00000 -0.81325 D6 1.73350 0.00000 0.00000 -0.00001 -0.00000 1.73350 D7 2.95449 -0.00000 0.00000 -0.00001 -0.00000 2.95448 D8 -0.00820 0.00000 -0.00000 0.00000 -0.00000 -0.00820 D9 3.13399 0.00000 -0.00000 0.00000 0.00000 3.13399 D10 0.00769 -0.00000 0.00000 -0.00000 0.00000 0.00769 D11 -3.13188 0.00000 0.00000 -0.00000 -0.00000 -3.13188 D12 -0.00010 -0.00000 -0.00000 0.00000 0.00000 -0.00010 D13 3.12650 -0.00000 -0.00000 0.00000 0.00000 3.12650 D14 0.00525 0.00000 0.00000 -0.00000 0.00000 0.00525 D15 -3.13693 0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00506 0.00000 -0.00000 0.00000 -0.00000 -0.00506 D17 3.13461 -0.00000 -0.00000 0.00000 0.00000 3.13461 D18 -3.12953 0.00000 0.00000 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0.00000 3.04217 D55 -2.52106 -0.00000 -0.00000 0.00001 0.00001 -2.52105 D56 0.49064 -0.00000 -0.00000 0.00001 0.00000 0.49065 D57 1.19109 0.00000 -0.00000 0.00001 0.00001 1.19109 D58 -2.08039 0.00000 -0.00000 0.00001 0.00000 -2.08039 D59 -0.21495 -0.00000 -0.00000 0.00000 0.00000 -0.21495 D60 -2.56676 -0.00000 -0.00000 0.00000 0.00000 -2.56676 D61 2.31334 -0.00000 0.00000 0.00000 0.00000 2.31334 D62 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D63 3.13312 0.00000 0.00000 0.00000 0.00000 3.13312 D64 -0.20402 0.00000 -0.00000 0.00000 0.00000 -0.20402 D65 -0.02306 0.00000 -0.00000 -0.00000 -0.00000 -0.02306 D66 2.92299 0.00000 -0.00000 0.00000 0.00000 2.92299 D67 -2.84909 -0.00000 -0.00000 0.00000 0.00000 -2.84909 D68 0.46852 -0.00000 -0.00000 0.00000 0.00000 0.46852 D69 0.48412 -0.00000 -0.00000 0.00000 0.00000 0.48412 D70 -2.48146 -0.00000 -0.00000 0.00000 0.00000 -2.48146 D71 -0.25695 -0.00000 0.00000 0.00000 0.00000 -0.25695 D72 2.69625 -0.00000 0.00000 -0.00000 0.00000 2.69625 D73 2.76717 0.00000 0.00000 -0.00001 -0.00001 2.76717 D74 -0.24004 0.00000 0.00000 -0.00001 -0.00000 -0.24004 D75 -0.09100 -0.00000 0.00001 -0.00002 -0.00002 -0.09102 D76 3.02348 0.00000 0.00001 -0.00002 -0.00001 3.02346 D77 1.24801 -0.00000 0.00001 -0.00002 -0.00002 1.24800 D78 -1.92070 0.00000 0.00001 -0.00002 -0.00001 -1.92071 D79 -2.68762 -0.00000 0.00001 -0.00002 -0.00001 -2.68763 D80 0.42686 0.00000 0.00001 -0.00002 -0.00001 0.42685 D81 0.00533 0.00000 -0.00000 0.00000 -0.00000 0.00533 D82 -3.13558 -0.00000 -0.00000 0.00000 0.00000 -3.13557 D83 3.13996 0.00000 -0.00000 -0.00001 -0.00001 3.13995 D84 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D85 3.14110 -0.00000 -0.00002 -0.00004 -0.00006 3.14103 D86 -0.00051 -0.00000 -0.00002 -0.00004 -0.00006 -0.00057 D87 -0.00121 -0.00000 -0.00002 -0.00005 -0.00007 -0.00128 D88 3.14037 -0.00000 -0.00002 -0.00005 -0.00007 3.14030 D89 -3.14151 0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D90 0.00024 0.00000 -0.00000 -0.00001 -0.00001 0.00023 D91 0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D92 -3.14134 -0.00000 -0.00000 -0.00001 -0.00001 -3.14135 D93 -3.14143 -0.00000 -0.00000 0.00000 0.00000 -3.14143 D94 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00010 D95 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00022 D98 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D99 3.14122 0.00000 0.00000 0.00000 0.00001 3.14122 D100 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14128 -0.00000 -0.00000 0.00000 0.00000 -3.14128 D103 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D104 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00012 0.00000 -0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-5.755390D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733232 5.276120 7.319200 2 9 0 -1.124131 7.878276 3.771806 3 9 0 3.834235 9.718503 3.961275 4 8 0 3.139171 5.677385 4.877623 5 1 0 3.376283 5.429703 3.957925 6 7 0 5.318386 7.406722 0.969497 7 7 0 4.494911 6.002094 2.518942 8 7 0 4.996980 7.113146 3.110079 9 7 0 2.017017 7.547527 8.471826 10 7 0 -0.448315 9.374272 15.437631 11 6 0 4.707986 6.228372 1.237040 12 6 0 5.478157 7.936523 2.169343 13 6 0 4.934101 7.260028 4.554928 14 6 0 3.530494 6.987242 5.059300 15 6 0 2.380842 8.044486 4.920566 16 6 0 1.044648 7.520211 4.566562 17 6 0 0.090935 8.347733 4.105448 18 6 0 0.283524 9.778255 4.193640 19 6 0 1.558983 10.217530 4.182523 20 6 0 2.589615 9.395835 4.384401 21 6 0 3.039694 7.615086 6.291397 22 6 0 2.290606 6.927855 7.363300 23 6 0 1.090204 5.482066 8.895657 24 6 0 1.333289 6.743648 9.357389 25 6 0 0.942628 7.293548 10.668643 26 6 0 0.246502 6.522495 11.606361 27 6 0 -0.113366 7.052201 12.832510 28 6 0 0.221018 8.374223 13.142801 29 6 0 0.916155 9.154767 12.215203 30 6 0 1.270895 8.614300 10.991162 31 6 0 -0.149416 8.927594 14.412446 32 1 0 4.413035 5.519294 0.476852 33 1 0 5.925069 8.892364 2.399121 34 1 0 0.837726 6.466644 4.694944 35 1 0 -0.579340 10.398493 4.430178 36 1 0 3.646767 8.420250 6.691233 37 1 0 0.580689 4.667199 9.387367 38 1 0 -0.020490 5.496281 11.382976 39 1 0 -0.652431 6.446789 13.551762 40 1 0 1.175143 10.179310 12.455970 41 1 0 1.809288 9.212537 10.267223 42 1 0 5.278836 8.256605 4.810866 43 1 0 5.595448 6.522487 5.016084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245927 0.000000 3 F 5.951860 5.292233 0.000000 4 O 2.845870 4.923667 4.201600 0.000000 5 H 3.744512 5.126780 4.313182 0.981536 0.000000 6 N 7.596810 7.041400 4.061745 4.797190 4.075668 7 N 5.585372 6.055027 4.040855 2.739861 1.910401 8 N 5.634129 6.204137 2.977314 2.938890 2.485856 9 N 2.562883 5.662720 5.325457 4.204160 5.167987 10 N 9.352161 11.780756 12.254202 11.749502 12.726776 11 C 6.837296 6.569688 4.512861 4.002325 3.132813 12 C 6.900958 6.794224 3.014789 4.231942 3.728410 13 C 4.671472 6.139844 2.757939 2.414676 2.476550 14 C 3.356373 4.910918 2.959341 1.379081 1.913828 15 C 3.719770 3.692169 2.415559 2.485976 2.958830 16 C 3.617610 2.337403 3.602868 2.807097 3.190170 17 C 4.739214 1.344653 3.988996 4.125379 4.396609 18 C 5.669215 2.401948 3.558809 5.043777 5.341407 19 C 5.855479 3.583280 2.339818 4.857270 5.126042 20 C 5.130154 4.058345 1.353599 3.791061 4.065824 21 C 2.869491 4.873915 3.238075 2.400695 3.214698 22 C 1.743800 5.046044 4.663076 2.909008 3.875530 23 C 1.714969 6.074451 7.058699 4.514534 5.441516 24 C 2.543188 6.206853 6.650003 4.946355 5.920683 25 C 3.989215 7.223556 7.696141 6.400992 7.377691 26 C 4.705695 8.068273 9.029597 7.372765 8.335964 27 C 6.079554 9.154256 10.069336 8.703410 9.673077 28 C 6.767523 9.480029 9.958054 9.170699 10.148293 29 C 6.299394 8.779701 8.772703 8.418674 9.386745 30 C 4.984025 7.641792 7.563682 7.035004 8.002546 31 C 8.197058 10.736590 11.212581 10.596769 11.574230 32 H 7.352428 6.861612 5.487219 4.584158 3.633283 33 H 7.406476 7.252851 2.737593 4.923443 4.573423 34 H 3.017614 2.587233 4.482402 2.439867 2.839492 35 H 6.319267 2.661155 4.490200 6.026308 6.368583 36 H 3.733833 5.619454 3.028742 3.327183 4.060481 37 H 2.444679 6.689690 8.095907 5.282433 6.154315 38 H 4.431511 8.051201 9.368442 7.234354 8.165408 39 H 6.775448 9.895413 11.082045 9.497838 10.454985 40 H 7.123141 9.273409 8.913077 9.030840 9.981009 41 H 4.918537 7.250907 6.642393 6.581313 7.521473 42 H 5.267478 6.497751 2.223921 3.351864 3.512633 43 H 4.666313 6.967003 3.798554 2.601281 2.690459 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197793 6.630622 6.149569 0.000000 10 N 15.698821 14.237260 13.665008 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830940 15.431814 12 C 1.321305 2.197955 1.339576 7.200840 14.602658 13 C 3.608948 2.433212 1.453655 4.892252 12.323703 14 C 4.483192 2.890334 2.442518 3.774900 11.368315 15 C 4.964560 3.795846 3.315032 3.604273 10.971832 16 C 5.587181 4.289725 4.231781 4.024591 11.128639 17 C 6.168138 5.235840 5.155991 4.838944 11.391354 18 C 6.431882 5.899134 5.522100 5.126795 11.275021 19 C 5.688346 5.399728 4.754698 5.073149 11.463760 20 C 4.802533 4.315966 3.553867 4.522295 11.463131 21 C 5.792968 4.353253 3.768779 2.409295 9.945578 22 C 7.090662 5.402203 5.044669 1.299105 8.870257 23 C 9.187265 7.247410 7.169116 2.303203 7.766191 24 C 9.310069 7.570344 7.251761 1.377653 6.860294 25 C 10.641123 8.983551 8.579172 2.458622 5.385850 26 C 11.817306 10.044947 9.752062 3.743090 4.826389 27 C 13.052229 11.344982 10.983852 4.878467 3.505832 28 C 13.232859 11.694423 11.182828 5.072184 2.591206 29 C 12.202508 10.805754 10.184529 4.219951 3.506280 30 C 10.875394 9.433791 8.845826 2.835799 4.827455 31 C 14.591874 13.098998 12.550741 6.472170 1.157526 32 H 2.150522 2.099984 3.132929 8.589193 16.196249 33 H 2.149191 3.226975 2.128950 7.345693 14.520847 34 H 5.902459 4.280864 4.497684 4.101692 11.203281 35 H 7.463924 6.980627 6.605415 5.586054 11.055777 36 H 6.046472 4.896411 4.044288 2.566757 9.704603 37 H 10.040483 8.017377 8.055472 3.346273 7.734409 38 H 11.857231 9.960712 9.809693 4.102906 5.626906 39 H 13.960141 12.182611 11.890695 5.843229 3.488312 40 H 12.521692 11.278941 10.552415 4.848550 3.489126 41 H 10.100616 8.806553 8.111321 2.457409 5.644116 42 H 3.934461 3.309119 2.068723 4.954279 12.123430 43 H 4.151326 2.778076 2.083242 5.079175 12.380160 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481928 2.538632 0.000000 14 C 4.070877 3.611976 1.516218 0.000000 15 C 4.720406 4.144182 2.695960 1.568028 0.000000 16 C 5.116113 5.057269 3.898163 2.589648 1.478377 17 C 5.834090 5.739316 4.984114 3.819860 2.449500 18 C 6.396798 5.871454 5.300931 4.368287 2.816579 19 C 5.874135 4.961431 4.502990 3.884630 2.437679 20 C 4.942286 3.921702 3.176061 2.672463 1.468742 21 C 5.500245 4.800078 2.594257 1.467357 1.580395 22 C 6.622995 6.176980 3.871093 2.617111 2.687370 23 C 8.502925 8.397725 6.064538 4.789385 4.902356 24 C 8.808754 8.382773 6.024627 4.833282 4.740774 25 C 10.211153 9.655182 7.301404 6.185112 5.972667 26 C 11.292217 10.882416 8.499426 7.339251 7.181345 27 C 12.584874 12.072708 9.697344 8.585146 8.354912 28 C 12.902895 12.175626 9.859318 8.844170 8.507568 29 C 11.977555 11.100238 8.855154 7.920851 7.522616 30 C 10.613630 9.797189 7.528496 6.552869 6.197484 31 C 14.299352 13.510935 11.215774 10.236603 9.862954 32 H 1.080589 3.137197 4.464568 4.892093 5.500272 33 H 3.150964 1.079889 2.879938 4.054631 4.431493 34 H 5.195458 5.483867 4.174848 2.766727 2.218490 35 H 7.452640 6.918521 6.345357 5.378025 3.813725 36 H 5.973168 4.902598 2.750845 2.174911 2.208852 37 H 9.268207 9.315231 7.001959 5.728535 5.882085 38 H 11.217596 11.003678 8.618644 7.404143 7.349999 39 H 13.432578 13.013949 10.621381 9.482134 9.287138 40 H 12.407871 11.373685 9.223798 8.393313 7.924234 41 H 9.942429 8.981340 6.797578 5.919202 5.502523 42 H 4.148714 2.668300 1.085132 2.174787 2.907817 43 H 3.892977 3.180753 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411876 1.446120 0.000000 19 C 2.772644 2.378497 1.349031 0.000000 20 C 2.436816 2.723919 2.345356 1.333469 0.000000 21 C 2.638989 3.743037 4.083670 3.662318 2.647692 22 C 3.118499 4.179498 4.711677 4.634067 3.879970 23 C 4.785099 5.670687 6.420042 6.697612 6.157698 24 C 4.861932 5.630223 6.080719 6.236829 5.774345 25 C 6.107141 6.701658 6.966624 7.141381 6.828167 26 C 7.154805 7.721359 8.096281 8.395788 8.118064 27 C 8.359780 8.825064 9.067467 9.361535 9.174381 28 C 8.657920 9.038328 9.058846 9.245243 9.130362 29 C 7.822403 8.191485 8.070590 8.128139 8.011245 30 C 6.521020 6.991167 6.966778 7.000779 6.782264 31 C 10.017382 10.326094 10.263286 10.451502 10.405922 32 H 5.663517 6.312473 7.000438 6.629556 5.798393 33 H 5.513539 6.102892 5.985995 4.898907 3.914086 34 H 1.081342 2.108008 3.394880 3.853820 3.427202 35 H 3.307634 2.181819 1.088659 2.160210 3.324108 36 H 3.477833 4.397213 4.403811 3.725947 2.718604 37 H 5.620951 6.456381 7.292873 7.671612 7.171154 38 H 7.189876 7.817008 8.373427 8.753940 8.426104 39 H 9.206852 9.664318 9.977431 10.338834 10.161114 40 H 8.326499 8.617505 8.319971 8.282435 8.231937 41 H 5.995513 6.455083 6.287798 6.172215 5.937180 42 H 4.304684 5.236433 5.258282 4.251746 2.951546 43 H 4.680523 5.870302 6.284344 5.535450 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615456 2.219634 1.365238 0.000000 25 C 4.864294 3.588324 2.539039 1.474583 0.000000 26 C 6.102828 4.727181 3.023613 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269106 2.794645 29 C 6.478542 5.512641 4.953625 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484442 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331457 7.342473 9.050904 9.478808 10.911659 33 H 5.010653 6.458459 8.786981 8.609235 9.786007 34 H 2.952329 3.073060 4.321936 4.696882 6.031571 35 H 4.930405 5.374487 6.848294 6.425997 7.132707 36 H 1.084756 2.125580 4.475312 3.907884 4.939799 37 H 4.931711 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869495 5.064265 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457908 3.726152 4.039144 2.673909 2.143539 42 H 2.759941 4.148495 6.475200 6.207032 7.351444 43 H 3.058116 4.073785 6.035791 6.087843 7.361704 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406282 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717609 32 H 11.926121 13.247656 13.643676 12.776295 11.401878 33 H 11.074099 12.194446 12.175029 11.023318 9.775573 34 H 6.936883 8.213856 8.682481 7.986642 6.666515 35 H 8.197742 9.056157 8.980425 8.024336 7.046504 36 H 6.270706 7.329763 7.304834 6.205642 4.916483 37 H 2.911655 4.247230 5.289109 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631933 9.740287 9.747641 8.640827 7.374794 43 H 8.487812 9.693692 9.917507 8.980645 7.666746 31 32 33 34 35 31 C 0.000000 32 H 15.054343 0.000000 33 H 13.461820 4.166409 0.000000 34 H 10.072763 5.610045 6.085720 0.000000 35 H 10.099210 8.022417 6.978606 4.187793 0.000000 36 H 8.618905 6.900815 4.882191 3.961371 5.185151 37 H 6.628382 9.737054 9.759611 5.032186 7.665971 38 H 4.579107 11.772859 11.295694 6.812335 8.525573 39 H 2.673611 14.052490 13.176713 8.981324 9.941056 40 H 2.673770 13.255148 11.196349 8.609951 8.218247 41 H 4.593537 10.782899 8.885336 6.287619 6.417408 42 H 11.050180 5.198669 2.576495 4.789661 6.249066 43 H 11.272959 4.796783 3.545909 4.768875 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634065 2.243045 0.000000 39 H 8.333337 4.693582 2.450806 0.000000 40 H 6.514246 6.336645 4.950920 4.297965 0.000000 41 H 4.097774 4.789959 4.289936 4.949507 2.475359 42 H 2.495238 7.476682 8.882279 10.717212 8.887334 43 H 3.194525 6.906374 8.551559 10.578257 9.394857 41 42 43 41 H 0.000000 42 H 6.536314 0.000000 43 H 7.010409 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202181 0.0637650 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4144699953 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000037 -0.000033 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 570. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2461 2409. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2091 367. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 A.U. after 4 cycles NFock= 4 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 -0.000001040 0.000000015 -0.000000524 2 9 0.000000573 0.000001857 -0.000000469 3 9 0.000001245 -0.000000096 0.000000722 4 8 -0.000000433 -0.000000013 -0.000000343 5 1 -0.000000375 0.000000061 -0.000000139 6 7 0.000000891 -0.000000069 0.000000323 7 7 0.000000127 -0.000000091 0.000000047 8 7 0.000000415 -0.000000342 0.000000373 9 7 -0.000000314 -0.000000264 -0.000000049 10 7 -0.000000553 -0.000000800 -0.000000518 11 6 0.000000311 -0.000000010 0.000000292 12 6 0.000000899 -0.000000550 0.000000682 13 6 0.000000146 -0.000000673 0.000000361 14 6 -0.000000021 -0.000000212 0.000000085 15 6 0.000000500 0.000000456 -0.000000002 16 6 0.000000357 0.000000969 -0.000000144 17 6 0.000000777 0.000001400 -0.000000203 18 6 0.000001327 0.000001099 0.000000141 19 6 0.000001692 0.000000891 0.000000330 20 6 0.000001037 0.000000276 0.000000407 21 6 0.000000189 -0.000000344 0.000000289 22 6 -0.000000302 -0.000000133 -0.000000042 23 6 -0.000001047 0.000000124 -0.000000644 24 6 -0.000000761 -0.000000085 -0.000000253 25 6 -0.000000694 -0.000000155 -0.000000237 26 6 -0.000001115 -0.000000088 -0.000000622 27 6 -0.000001153 -0.000000109 -0.000000391 28 6 -0.000000739 -0.000000526 -0.000000151 29 6 -0.000000237 -0.000000455 0.000000160 30 6 -0.000000278 -0.000000616 -0.000000026 31 6 -0.000000747 -0.000000213 0.000000363 32 1 0.000000203 0.000000346 -0.000000065 33 1 0.000001228 -0.000000627 0.000000861 34 1 -0.000000110 0.000000910 -0.000000433 35 1 0.000001515 0.000001624 0.000000123 36 1 0.000000367 -0.000000508 0.000000387 37 1 -0.000001586 0.000000146 -0.000000827 38 1 -0.000001550 -0.000000003 -0.000000745 39 1 -0.000001508 -0.000000132 -0.000000659 40 1 0.000000122 -0.000000668 0.000000333 41 1 0.000000109 -0.000000477 0.000000220 42 1 0.000000604 -0.000000846 0.000000634 43 1 -0.000000072 -0.000001067 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001857 RMS 0.000000657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000500 RMS 0.000000051 Search for a local minimum. Step number 39 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 39 DE= 1.55D-11 DEPred=-5.76D-11 R=-2.69D-01 Trust test=-2.69D-01 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00047 0.00162 0.00273 0.00326 0.00912 Eigenvalues --- 0.01241 0.01493 0.01535 0.01589 0.01808 Eigenvalues --- 0.01857 0.01911 0.01963 0.02037 0.02107 Eigenvalues --- 0.02120 0.02151 0.02170 0.02186 0.02212 Eigenvalues --- 0.02216 0.02234 0.02241 0.02262 0.02407 Eigenvalues --- 0.02436 0.02475 0.02536 0.02589 0.02635 Eigenvalues --- 0.02841 0.03608 0.04083 0.05270 0.05539 Eigenvalues --- 0.05680 0.05867 0.06243 0.06619 0.07461 Eigenvalues --- 0.07860 0.08637 0.09192 0.10329 0.12530 Eigenvalues --- 0.13062 0.14478 0.15747 0.15871 0.15945 Eigenvalues --- 0.15998 0.16002 0.16014 0.16027 0.16104 Eigenvalues --- 0.16589 0.17822 0.19729 0.20291 0.21284 Eigenvalues --- 0.21978 0.22310 0.22877 0.22946 0.23960 Eigenvalues --- 0.24055 0.24290 0.24386 0.24499 0.24991 Eigenvalues --- 0.25099 0.25870 0.25985 0.26670 0.27374 Eigenvalues --- 0.29268 0.29919 0.30677 0.31818 0.32366 Eigenvalues --- 0.33222 0.34014 0.34420 0.34991 0.35053 Eigenvalues --- 0.35283 0.35331 0.35386 0.35433 0.35460 Eigenvalues --- 0.35477 0.35619 0.35643 0.35840 0.35876 Eigenvalues --- 0.35993 0.36186 0.36809 0.40475 0.42200 Eigenvalues --- 0.42752 0.43729 0.44180 0.46051 0.46381 Eigenvalues --- 0.46936 0.47686 0.48201 0.49197 0.49793 Eigenvalues --- 0.50819 0.51507 0.51924 0.52764 0.53700 Eigenvalues --- 0.54315 0.56453 0.56754 0.58856 0.61017 Eigenvalues --- 0.64995 0.67905 1.37767 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-2.55584134D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75617 0.24383 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003694 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 -0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R4 2.55793 -0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 0.00000 -0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 -0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 -0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 -0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 -0.00000 -0.00000 0.00000 -0.00000 2.60339 R15 2.18741 -0.00000 -0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05060 0.00000 -0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96314 0.00000 0.00000 0.00000 0.00000 2.96315 R22 2.77290 0.00000 -0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 -0.00000 -0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 -0.00000 -0.00000 -0.00000 -0.00000 2.77552 R25 2.98651 0.00000 0.00000 0.00000 0.00000 2.98652 R26 2.54025 -0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 0.00000 -0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 0.00000 0.00000 0.00000 0.00000 2.05727 R31 2.51989 -0.00000 0.00000 0.00000 0.00000 2.51989 R32 2.79168 -0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 -0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 -0.00000 -0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64280 -0.00000 -0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 0.00000 -0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 -0.00000 0.00000 0.00000 2.70926 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55365 -0.00000 -0.00000 -0.00000 -0.00000 1.55365 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 -0.00000 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2.12018 A59 2.08866 -0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07434 -0.00000 -0.00000 -0.00000 -0.00000 2.07434 A61 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A62 2.10157 -0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.07288 -0.00000 -0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 0.00000 0.00000 -0.00000 0.00000 2.09030 A65 2.09876 0.00000 -0.00000 -0.00000 -0.00000 2.09876 A66 2.09413 -0.00000 0.00000 0.00000 0.00000 2.09413 A67 2.09400 -0.00000 -0.00000 -0.00000 -0.00000 2.09400 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09528 0.00000 -0.00000 -0.00000 -0.00000 2.09528 A70 2.09017 0.00000 0.00000 -0.00000 -0.00000 2.09017 A71 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A72 2.09932 0.00000 -0.00000 0.00000 0.00000 2.09932 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 0.00000 0.00000 0.00000 2.07645 A75 2.09790 -0.00000 -0.00000 -0.00000 -0.00000 2.09790 A76 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 A77 3.14184 -0.00000 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0.00000 -3.12953 D19 0.01013 -0.00000 -0.00000 0.00000 0.00000 0.01014 D20 -0.87098 -0.00000 -0.00000 -0.00001 -0.00001 -0.87099 D21 -3.02767 -0.00000 -0.00000 -0.00001 -0.00001 -3.02768 D22 1.18542 -0.00000 -0.00000 -0.00001 -0.00001 1.18541 D23 2.25195 -0.00000 -0.00000 -0.00002 -0.00002 2.25194 D24 0.09526 -0.00000 -0.00000 -0.00002 -0.00002 0.09525 D25 -1.97483 -0.00000 -0.00000 -0.00002 -0.00002 -1.97485 D26 -0.00786 0.00000 0.00000 -0.00000 0.00000 -0.00786 D27 -3.12538 0.00000 0.00000 -0.00000 -0.00000 -3.12538 D28 0.00162 0.00000 -0.00000 0.00000 0.00000 0.00162 D29 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D30 1.15002 -0.00000 -0.00000 -0.00000 -0.00000 1.15002 D31 -1.34979 -0.00000 0.00000 -0.00000 -0.00000 -1.34979 D32 -2.65835 -0.00000 0.00000 -0.00000 0.00000 -2.65835 D33 -3.01849 -0.00000 0.00000 -0.00000 -0.00000 -3.01850 D34 0.76488 -0.00000 0.00000 -0.00000 0.00000 0.76488 D35 -0.54368 -0.00000 0.00000 0.00000 0.00000 -0.54368 D36 -0.92345 0.00000 0.00000 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D55 -2.52105 -0.00000 -0.00000 -0.00001 -0.00001 -2.52106 D56 0.49065 0.00000 -0.00000 -0.00001 -0.00001 0.49064 D57 1.19109 -0.00000 -0.00000 -0.00001 -0.00001 1.19108 D58 -2.08039 0.00000 -0.00000 -0.00001 -0.00001 -2.08040 D59 -0.21495 0.00000 -0.00000 -0.00000 -0.00000 -0.21496 D60 -2.56676 0.00000 -0.00000 -0.00000 -0.00000 -2.56676 D61 2.31334 0.00000 -0.00000 -0.00000 -0.00000 2.31333 D62 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D63 3.13312 0.00000 -0.00000 0.00000 0.00000 3.13312 D64 -0.20402 0.00000 -0.00000 -0.00000 -0.00000 -0.20402 D65 -0.02306 0.00000 0.00000 -0.00000 0.00000 -0.02306 D66 2.92299 0.00000 -0.00000 -0.00000 -0.00000 2.92299 D67 -2.84909 -0.00000 -0.00000 -0.00000 -0.00000 -2.84909 D68 0.46852 -0.00000 -0.00000 -0.00000 -0.00000 0.46851 D69 0.48412 0.00000 -0.00000 -0.00000 -0.00000 0.48412 D70 -2.48146 0.00000 -0.00000 -0.00000 -0.00000 -2.48147 D71 -0.25695 -0.00000 -0.00000 -0.00000 -0.00000 -0.25695 D72 2.69625 -0.00000 -0.00000 0.00000 0.00000 2.69625 D73 2.76717 0.00000 0.00000 0.00001 0.00001 2.76717 D74 -0.24004 0.00000 0.00000 0.00000 0.00001 -0.24004 D75 -0.09102 0.00000 0.00000 0.00003 0.00003 -0.09098 D76 3.02346 0.00000 0.00000 0.00003 0.00004 3.02350 D77 1.24800 0.00000 0.00000 0.00003 0.00003 1.24803 D78 -1.92071 0.00000 0.00000 0.00003 0.00003 -1.92068 D79 -2.68763 0.00000 0.00000 0.00003 0.00003 -2.68760 D80 0.42685 0.00000 0.00000 0.00003 0.00003 0.42688 D81 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.13995 0.00000 0.00000 0.00000 0.00000 3.13996 D84 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 D85 3.14103 0.00000 0.00002 -0.00001 0.00001 3.14104 D86 -0.00057 0.00000 0.00002 -0.00001 0.00001 -0.00056 D87 -0.00128 0.00000 0.00002 -0.00001 0.00001 -0.00127 D88 3.14030 0.00000 0.00002 -0.00000 0.00001 3.14031 D89 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D90 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D91 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D92 -3.14135 0.00000 0.00000 -0.00000 0.00000 -3.14135 D93 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D94 0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00010 D95 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D96 -3.14151 0.00000 -0.00000 0.00000 -0.00000 -3.14151 D97 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D98 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14122 0.00000 -0.00000 0.00000 -0.00000 3.14122 D100 -0.00025 -0.00000 -0.00000 0.00000 -0.00000 -0.00025 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D103 3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D104 0.00020 -0.00000 -0.00000 -0.00000 -0.00000 0.00020 D105 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.275773D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733287 5.276097 7.319218 2 9 0 -1.124127 7.878310 3.771868 3 9 0 3.834259 9.718501 3.961297 4 8 0 3.139170 5.677380 4.877613 5 1 0 3.376279 5.429699 3.957914 6 7 0 5.318335 7.406730 0.969473 7 7 0 4.494897 6.002086 2.518924 8 7 0 4.996968 7.113138 3.110059 9 7 0 2.017037 7.547517 8.471828 10 7 0 -0.448394 9.374297 15.437589 11 6 0 4.707948 6.228374 1.237019 12 6 0 5.478122 7.936524 2.169320 13 6 0 4.934109 7.260010 4.554909 14 6 0 3.530506 6.987231 5.059297 15 6 0 2.380861 8.044488 4.920585 16 6 0 1.044659 7.520225 4.566597 17 6 0 0.090948 8.347756 4.105495 18 6 0 0.283549 9.778276 4.193687 19 6 0 1.559013 10.217543 4.182557 20 6 0 2.589639 9.395837 4.384426 21 6 0 3.039727 7.615070 6.291404 22 6 0 2.290640 6.927840 7.363309 23 6 0 1.090249 5.482048 8.895670 24 6 0 1.333313 6.743636 9.357392 25 6 0 0.942632 7.293543 10.668638 26 6 0 0.246519 6.522486 11.606361 27 6 0 -0.113370 7.052200 12.832501 28 6 0 0.220980 8.374233 13.142778 29 6 0 0.916106 9.154781 12.215175 30 6 0 1.270867 8.614307 10.991143 31 6 0 -0.149476 8.927613 14.412412 32 1 0 4.412989 5.519299 0.476832 33 1 0 5.925030 8.892368 2.399096 34 1 0 0.837729 6.466660 4.694981 35 1 0 -0.579307 10.398520 4.430233 36 1 0 3.646811 8.420226 6.691239 37 1 0 0.580738 4.667179 9.387382 38 1 0 -0.020447 5.496263 11.382989 39 1 0 -0.652427 6.446784 13.551758 40 1 0 1.175069 10.179334 12.455929 41 1 0 1.809251 9.212548 10.267200 42 1 0 5.278855 8.256582 4.810851 43 1 0 5.595456 6.522460 5.016052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245953 0.000000 3 F 5.951862 5.292238 0.000000 4 O 2.845869 4.923664 4.201600 0.000000 5 H 3.744513 5.126788 4.313187 0.981536 0.000000 6 N 7.596803 7.041386 4.061745 4.797183 4.075661 7 N 5.585371 6.055040 4.040868 2.739862 1.910400 8 N 5.634123 6.204135 2.977317 2.938888 2.485852 9 N 2.562883 5.662682 5.325444 4.204162 5.167989 10 N 9.352161 11.780647 12.254177 11.749507 12.726779 11 C 6.837293 6.569691 4.512871 4.002322 3.132809 12 C 6.900949 6.794206 3.014781 4.231936 3.728403 13 C 4.671463 6.139843 2.757938 2.414676 2.476546 14 C 3.356370 4.910916 2.959341 1.379081 1.913828 15 C 3.719782 3.692168 2.415557 2.485977 2.958837 16 C 3.617629 2.337403 3.602870 2.807095 3.190179 17 C 4.739238 1.344653 3.988999 4.125377 4.396617 18 C 5.669241 2.401948 3.558809 5.043775 5.341412 19 C 5.855501 3.583283 2.339818 4.857271 5.126048 20 C 5.130165 4.058346 1.353599 3.791061 4.065830 21 C 2.869491 4.873914 3.238071 2.400695 3.214699 22 C 1.743800 5.046036 4.663071 2.909010 3.875533 23 C 1.714968 6.074445 7.058694 4.514534 5.441517 24 C 2.543188 6.206817 6.649992 4.946357 5.920685 25 C 3.989215 7.223496 7.696125 6.400995 7.377694 26 C 4.705695 8.068223 9.029584 7.372767 8.335966 27 C 6.079554 9.154189 10.069320 8.703413 9.673079 28 C 6.767523 9.479937 9.958033 9.170703 10.148296 29 C 6.299394 8.779599 8.772678 8.418678 9.386748 30 C 4.984026 7.641703 7.563660 7.035009 8.002549 31 C 8.197059 10.736488 11.212558 10.596774 11.574234 32 H 7.352428 6.861621 5.487233 4.584155 3.633281 33 H 7.406464 7.252822 2.737570 4.923435 4.573415 34 H 3.017629 2.587233 4.482405 2.439866 2.839505 35 H 6.319299 2.661153 4.490200 6.026308 6.368589 36 H 3.733829 5.619453 3.028735 3.327183 4.060482 37 H 2.444679 6.689688 8.095903 5.282433 6.154316 38 H 4.431511 8.051175 9.368434 7.234356 8.165410 39 H 6.775448 9.895353 11.082031 9.497841 10.454988 40 H 7.123141 9.273292 8.913049 9.030845 9.981013 41 H 4.918537 7.250810 6.642368 6.581318 7.521477 42 H 5.267470 6.497750 2.223917 3.351864 3.512630 43 H 4.666298 6.967002 3.798552 2.601282 2.690452 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197788 6.630627 6.149572 0.000000 10 N 15.698817 14.237269 13.665021 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431814 12 C 1.321305 2.197955 1.339576 7.200836 14.602662 13 C 3.608948 2.433211 1.453655 4.892262 12.323728 14 C 4.483188 2.890338 2.442517 3.774901 11.368319 15 C 4.964551 3.795857 3.315032 3.604259 10.971803 16 C 5.587171 4.289738 4.231781 4.024562 11.128579 17 C 6.168123 5.235852 5.155988 4.838912 11.391270 18 C 6.431862 5.899143 5.522095 5.126768 11.274939 19 C 5.688329 5.399738 4.754695 5.073132 11.463703 20 C 4.802524 4.315976 3.553866 4.522280 11.463094 21 C 5.792962 4.353257 3.768778 2.409296 9.945580 22 C 7.090656 5.402206 5.044668 1.299105 8.870257 23 C 9.187258 7.247411 7.169115 2.303202 7.766191 24 C 9.310064 7.570348 7.251764 1.377653 6.860295 25 C 10.641118 8.983556 8.579178 2.458622 5.385850 26 C 11.817301 10.044951 9.752066 3.743090 4.826389 27 C 13.052224 11.344988 10.983859 4.878467 3.505832 28 C 13.232854 11.694431 11.182838 5.072184 2.591206 29 C 12.202504 10.805763 10.184541 4.219951 3.506280 30 C 10.875390 9.433799 8.845836 2.835799 4.827455 31 C 14.591870 13.099007 12.550753 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589192 16.196244 33 H 2.149191 3.226975 2.128950 7.345686 14.520850 34 H 5.902454 4.280879 4.497686 4.101658 11.203218 35 H 7.463903 6.980636 6.605410 5.586028 11.055680 36 H 6.046468 4.896413 4.044286 2.566766 9.704617 37 H 10.040476 8.017377 8.055469 3.346273 7.734409 38 H 11.857225 9.960715 9.809695 4.102906 5.626906 39 H 13.960135 12.182615 11.890700 5.843229 3.488312 40 H 12.521688 11.278951 10.552429 4.848550 3.489127 41 H 10.100612 8.806562 8.111333 2.457410 5.644116 42 H 3.934463 3.309119 2.068724 4.954289 12.123457 43 H 4.151328 2.778069 2.083241 5.079194 12.380207 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070877 3.611971 1.516218 0.000000 15 C 4.720409 4.144169 2.695960 1.568029 0.000000 16 C 5.116117 5.057256 3.898162 2.589647 1.478376 17 C 5.834092 5.739298 4.984112 3.819859 2.449499 18 C 6.396795 5.871431 5.300929 4.368287 2.816578 19 C 5.874135 4.961410 4.502990 3.884633 2.437681 20 C 4.942290 3.921686 3.176061 2.672464 1.468741 21 C 5.500245 4.800071 2.594256 1.467356 1.580396 22 C 6.622994 6.176974 3.871094 2.617110 2.687368 23 C 8.502922 8.397718 6.064538 4.789383 4.902355 24 C 8.808752 8.382769 6.024634 4.833283 4.740763 25 C 10.211152 9.655180 7.301417 6.185113 5.972649 26 C 11.292214 10.882413 8.499436 7.339251 7.181331 27 C 12.584872 12.072707 9.697358 8.585148 8.354894 28 C 12.902894 12.175627 9.859339 8.844173 8.507542 29 C 11.977555 11.100240 8.855178 7.920855 7.522586 30 C 10.613629 9.797190 7.528517 6.552873 6.197456 31 C 14.299351 13.510937 11.215797 10.236607 9.862926 32 H 1.080589 3.137197 4.464567 4.892095 5.500279 33 H 3.150964 1.079889 2.879939 4.054622 4.431472 34 H 5.195466 5.483859 4.174847 2.766725 2.218489 35 H 7.452637 6.918497 6.345356 5.378027 3.813726 36 H 5.973168 4.902593 2.750844 2.174911 2.208852 37 H 9.268203 9.315224 7.001957 5.728533 5.882086 38 H 11.217594 11.003674 8.618649 7.404143 7.349993 39 H 13.432576 13.013948 10.621393 9.482136 9.287122 40 H 12.407871 11.373689 9.223825 8.393317 7.924199 41 H 9.942429 8.981342 6.797603 5.919206 5.502490 42 H 4.148715 2.668301 1.085132 2.174787 2.907816 43 H 3.892973 3.180758 1.092709 2.117050 3.557992 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411875 1.446119 0.000000 19 C 2.772647 2.378499 1.349032 0.000000 20 C 2.436816 2.723919 2.345354 1.333470 0.000000 21 C 2.638987 3.743037 4.083674 3.662324 2.647693 22 C 3.118491 4.179493 4.711677 4.634070 3.879969 23 C 4.785094 5.670685 6.420045 6.697618 6.157698 24 C 4.861907 5.630195 6.080698 6.236817 5.774333 25 C 6.107103 6.701610 6.966582 7.141354 6.828147 26 C 7.154774 7.721322 8.096251 8.395770 8.118048 27 C 8.359740 8.825013 9.067422 9.361506 9.174360 28 C 8.657867 9.038257 9.058778 9.245197 9.130331 29 C 7.822343 8.191403 8.070510 8.128083 8.011207 30 C 6.520965 6.991095 6.966708 7.000731 6.782231 31 C 10.017324 10.326015 10.263210 10.451449 10.405888 32 H 5.663526 6.312481 7.000441 6.629561 5.798401 33 H 5.513516 6.102862 5.985958 4.898871 3.914058 34 H 1.081343 2.108008 3.394880 3.853823 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477831 4.397214 4.403816 3.725954 2.718606 37 H 5.620949 6.456382 7.292880 7.671621 7.171155 38 H 7.189859 7.816990 8.373416 8.753936 8.426097 39 H 9.206817 9.664273 9.977392 10.338810 10.161096 40 H 8.326430 8.617410 8.319874 8.282364 8.231892 41 H 5.995451 6.455001 6.287716 6.172156 5.937140 42 H 4.304683 5.236432 5.258281 4.251747 2.951546 43 H 4.680523 5.870301 6.284343 5.535452 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365238 0.000000 25 C 4.864294 3.588323 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283186 5.975517 4.405987 3.776835 2.419854 28 C 7.447347 6.306965 5.211362 4.269107 2.794645 29 C 6.478544 5.512641 4.953626 3.762260 2.420059 30 C 5.120047 4.128594 3.772887 2.484441 1.398630 31 C 8.822956 7.722896 6.621426 5.702775 4.228325 32 H 6.331458 7.342474 9.050902 9.478806 10.911656 33 H 5.010642 6.458449 8.786971 8.609228 9.786003 34 H 2.952323 3.073046 4.321923 4.696850 6.031528 35 H 4.930412 5.374491 6.848302 6.425978 7.132663 36 H 1.084756 2.125582 4.475313 3.907890 4.939808 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932082 6.144225 5.894670 4.629254 3.402385 41 H 4.457909 3.726152 4.039145 2.673909 2.143539 42 H 2.759940 4.148496 6.475199 6.207040 7.351458 43 H 3.058116 4.073789 6.035792 6.087859 7.361730 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716904 2.452468 1.433680 2.452534 3.717610 32 H 11.926118 13.247652 13.643672 12.776291 11.401875 33 H 11.074094 12.194443 12.175029 11.023319 9.775572 34 H 6.936846 8.213811 8.682424 7.986580 6.666458 35 H 8.197710 9.056107 8.980347 8.024242 7.046424 36 H 6.270712 7.329773 7.304847 6.205658 4.916498 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631943 9.740302 9.747663 8.640853 7.374818 43 H 8.487833 9.693720 9.917546 8.980690 7.666786 31 32 33 34 35 31 C 0.000000 32 H 15.054338 0.000000 33 H 13.461821 4.166409 0.000000 34 H 10.072703 5.610059 6.085703 0.000000 35 H 10.099120 8.022419 6.978568 4.187793 0.000000 36 H 8.618919 6.900816 4.882181 3.961365 5.185158 37 H 6.628382 9.737051 9.759601 5.032177 7.665983 38 H 4.579107 11.772857 11.295688 6.812312 8.525565 39 H 2.673611 14.052486 13.176709 8.981284 9.941014 40 H 2.673770 13.255144 11.196353 8.609882 8.218131 41 H 4.593537 10.782896 8.885337 6.287558 6.417314 42 H 11.050205 5.198670 2.576496 4.789660 6.249066 43 H 11.273003 4.796778 3.545918 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634069 2.243046 0.000000 39 H 8.333345 4.693583 2.450805 0.000000 40 H 6.514263 6.336645 4.950920 4.297965 0.000000 41 H 4.097792 4.789959 4.289936 4.949507 2.475359 42 H 2.495236 7.476680 8.882283 10.717225 8.887365 43 H 3.194524 6.906373 8.551569 10.578281 9.394910 41 42 43 41 H 0.000000 42 H 6.536341 0.000000 43 H 7.010455 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202197 0.0637653 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4155873137 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000018 -0.000002 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2506 806. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2289. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2292 1461. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001010 0.000000229 -0.000000595 2 9 0.000000569 0.000001911 -0.000000518 3 9 0.000001603 -0.000000008 0.000000570 4 8 -0.000000418 0.000000003 -0.000000003 5 1 -0.000000391 0.000000058 -0.000000377 6 7 0.000000936 -0.000000340 0.000000797 7 7 -0.000000189 -0.000000284 0.000000054 8 7 0.000000438 -0.000000383 0.000000529 9 7 -0.000000134 -0.000000292 -0.000000055 10 7 -0.000000518 -0.000000703 -0.000000261 11 6 0.000000524 0.000000332 -0.000000071 12 6 0.000000965 -0.000000337 0.000000205 13 6 0.000000157 -0.000000732 0.000000516 14 6 0.000000151 0.000000076 0.000000108 15 6 0.000000246 -0.000000234 0.000000375 16 6 0.000000352 0.000000848 -0.000000246 17 6 0.000001018 0.000001464 -0.000000183 18 6 0.000001273 0.000001408 0.000000092 19 6 0.000000990 0.000000667 0.000000400 20 6 0.000001262 0.000000394 0.000000549 21 6 0.000000022 -0.000000236 0.000000102 22 6 -0.000000380 -0.000000131 -0.000000208 23 6 -0.000001263 0.000000017 -0.000000551 24 6 -0.000000718 -0.000000113 -0.000000280 25 6 -0.000000750 -0.000000252 -0.000000255 26 6 -0.000001272 -0.000000086 -0.000000425 27 6 -0.000001108 -0.000000179 -0.000000551 28 6 -0.000000664 -0.000000345 -0.000000082 29 6 -0.000000254 -0.000000658 0.000000134 30 6 -0.000000207 -0.000000311 0.000000121 31 6 -0.000000733 -0.000000424 -0.000000039 32 1 0.000000218 0.000000299 0.000000008 33 1 0.000001256 -0.000000674 0.000000844 34 1 -0.000000089 0.000001062 -0.000000447 35 1 0.000001622 0.000001519 0.000000076 36 1 0.000000354 -0.000000555 0.000000373 37 1 -0.000001569 0.000000150 -0.000000777 38 1 -0.000001594 0.000000027 -0.000000792 39 1 -0.000001538 -0.000000125 -0.000000666 40 1 0.000000201 -0.000000676 0.000000361 41 1 0.000000134 -0.000000516 0.000000239 42 1 0.000000618 -0.000000837 0.000000608 43 1 -0.000000109 -0.000001035 0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001911 RMS 0.000000668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000500 RMS 0.000000114 Search for a local minimum. Step number 40 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 40 DE= -3.41D-11 DEPred=-1.28D-11 R= 2.67D+00 Trust test= 2.67D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00036 0.00208 0.00296 0.00392 0.00954 Eigenvalues --- 0.01199 0.01513 0.01541 0.01568 0.01818 Eigenvalues --- 0.01858 0.01921 0.01984 0.02049 0.02112 Eigenvalues --- 0.02129 0.02150 0.02171 0.02186 0.02215 Eigenvalues --- 0.02225 0.02234 0.02247 0.02259 0.02398 Eigenvalues --- 0.02461 0.02519 0.02536 0.02595 0.02641 Eigenvalues --- 0.02810 0.03566 0.04102 0.05268 0.05505 Eigenvalues --- 0.05684 0.05848 0.06282 0.06578 0.07461 Eigenvalues --- 0.07884 0.08437 0.09166 0.10099 0.12603 Eigenvalues --- 0.12998 0.14432 0.15771 0.15877 0.15941 Eigenvalues --- 0.15994 0.16002 0.16003 0.16014 0.16108 Eigenvalues --- 0.16497 0.17804 0.19732 0.20444 0.21328 Eigenvalues --- 0.21991 0.22344 0.22908 0.22935 0.23975 Eigenvalues --- 0.24122 0.24292 0.24372 0.24556 0.24988 Eigenvalues --- 0.25097 0.25831 0.25965 0.26707 0.27562 Eigenvalues --- 0.29213 0.29877 0.30629 0.31831 0.32381 Eigenvalues --- 0.33247 0.34039 0.34396 0.34999 0.35062 Eigenvalues --- 0.35252 0.35335 0.35389 0.35433 0.35472 Eigenvalues --- 0.35480 0.35619 0.35667 0.35836 0.35904 Eigenvalues --- 0.35993 0.36207 0.36816 0.40473 0.42207 Eigenvalues --- 0.42749 0.43499 0.44213 0.46036 0.46369 Eigenvalues --- 0.46940 0.47955 0.48287 0.49218 0.49763 Eigenvalues --- 0.50782 0.51654 0.51938 0.52785 0.53989 Eigenvalues --- 0.54403 0.56460 0.57007 0.58975 0.61004 Eigenvalues --- 0.65014 0.67815 1.33402 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-2.38606169D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57477 0.42523 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005268 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 -0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 0.00000 -0.00000 0.00000 -0.00000 2.54103 R4 2.55793 0.00000 -0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 -0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 -0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 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0.00000 -0.00000 2.51989 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 -0.00000 0.00000 0.00000 2.57993 R35 2.04002 0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64456 0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 0.00000 0.00000 -0.00000 0.00000 2.64303 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 0.00000 -0.00000 0.00000 0.00000 2.04780 R41 2.64280 -0.00000 0.00000 -0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 -0.00000 -0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 -0.00000 -0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 -0.00000 -0.00000 0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 -0.00000 0.00000 -0.00000 2.04566 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79617 -0.00000 -0.00000 -0.00000 -0.00000 1.79617 A5 1.90787 -0.00000 -0.00000 0.00000 0.00000 1.90787 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 0.00000 -0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99788 0.00000 -0.00000 0.00000 0.00000 1.99788 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 -0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 -0.00000 -0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93104 0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88966 -0.00000 -0.00000 -0.00000 -0.00000 1.88966 A17 1.90191 -0.00000 0.00000 0.00000 0.00000 1.90191 A18 1.96153 -0.00000 -0.00000 0.00000 0.00000 1.96153 A19 1.87388 -0.00000 -0.00000 -0.00000 -0.00000 1.87388 A20 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A21 1.97115 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 2.12018 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07434 -0.00000 0.00000 -0.00000 0.00000 2.07434 A61 2.10873 -0.00000 -0.00000 0.00000 -0.00000 2.10873 A62 2.10157 -0.00000 -0.00000 -0.00000 -0.00000 2.10157 A63 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A64 2.09030 0.00000 -0.00000 0.00000 0.00000 2.09030 A65 2.09876 -0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09413 -0.00000 -0.00000 -0.00000 -0.00000 2.09413 A67 2.09400 -0.00000 0.00000 -0.00000 -0.00000 2.09400 A68 2.09391 0.00000 -0.00000 0.00000 -0.00000 2.09391 A69 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.09369 -0.00000 -0.00000 -0.00000 -0.00000 2.09369 A72 2.09932 -0.00000 -0.00000 0.00000 0.00000 2.09932 A73 2.10883 -0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07645 -0.00000 -0.00000 -0.00000 -0.00000 2.07645 A75 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A76 3.14156 -0.00000 0.00000 -0.00000 0.00000 3.14156 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0.00000 -0.92345 D37 2.85992 -0.00000 -0.00000 0.00000 0.00000 2.85992 D38 1.55136 -0.00000 -0.00000 0.00000 0.00000 1.55136 D39 -0.03813 -0.00000 -0.00000 -0.00001 -0.00001 -0.03814 D40 -2.56368 0.00000 -0.00000 -0.00000 -0.00001 -2.56369 D41 2.45033 0.00000 -0.00000 -0.00001 -0.00001 2.45032 D42 -0.07522 0.00000 -0.00000 -0.00000 -0.00001 -0.07523 D43 0.10052 0.00000 0.00000 0.00001 0.00001 0.10053 D44 2.67384 -0.00000 -0.00000 0.00000 0.00000 2.67384 D45 -2.36175 0.00000 0.00000 0.00001 0.00001 -2.36174 D46 0.21157 0.00000 0.00000 0.00000 0.00000 0.21157 D47 -2.85263 0.00000 -0.00000 0.00000 0.00000 -2.85263 D48 0.30341 -0.00000 -0.00000 0.00000 -0.00000 0.30341 D49 -0.25728 0.00000 -0.00000 0.00000 -0.00000 -0.25728 D50 2.89876 -0.00000 -0.00000 -0.00000 -0.00000 2.89876 D51 2.32186 0.00000 -0.00000 0.00000 -0.00000 2.32186 D52 -0.80529 -0.00000 -0.00000 0.00000 -0.00000 -0.80530 D53 0.03045 0.00000 0.00000 -0.00000 0.00000 0.03046 D54 3.04216 -0.00000 0.00000 -0.00000 0.00000 3.04216 D55 -2.52106 0.00000 0.00000 -0.00000 0.00000 -2.52106 D56 0.49064 -0.00000 0.00000 -0.00000 0.00000 0.49064 D57 1.19108 -0.00000 0.00000 -0.00000 0.00000 1.19108 D58 -2.08040 -0.00000 0.00000 -0.00000 -0.00000 -2.08040 D59 -0.21496 -0.00000 0.00000 -0.00000 0.00000 -0.21496 D60 -2.56676 -0.00000 0.00000 -0.00000 -0.00000 -2.56676 D61 2.31333 -0.00000 0.00000 0.00000 0.00000 2.31334 D62 -0.03847 -0.00000 -0.00000 0.00000 -0.00000 -0.03847 D63 3.13312 -0.00000 -0.00000 -0.00000 -0.00000 3.13311 D64 -0.20402 -0.00000 0.00000 -0.00000 -0.00000 -0.20402 D65 -0.02306 -0.00000 -0.00000 0.00000 0.00000 -0.02306 D66 2.92299 -0.00000 0.00000 0.00000 0.00000 2.92299 D67 -2.84909 0.00000 0.00000 -0.00000 0.00000 -2.84909 D68 0.46851 0.00000 0.00000 0.00000 0.00000 0.46852 D69 0.48412 0.00000 0.00000 -0.00000 0.00000 0.48412 D70 -2.48147 0.00000 0.00000 -0.00000 0.00000 -2.48146 D71 -0.25695 0.00000 0.00000 0.00000 0.00000 -0.25695 D72 2.69625 0.00000 -0.00000 0.00000 0.00000 2.69625 D73 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0.00023 D91 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D92 -3.14135 0.00000 -0.00000 0.00000 0.00000 -3.14135 D93 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D94 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D95 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D96 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00022 -0.00000 0.00000 -0.00000 0.00000 -0.00022 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D100 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D104 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-6.392148D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733196 5.276132 7.319189 2 9 0 -1.124125 7.878268 3.771761 3 9 0 3.834237 9.718507 3.961289 4 8 0 3.139167 5.677387 4.877626 5 1 0 3.376284 5.429703 3.957930 6 7 0 5.318398 7.406723 0.969509 7 7 0 4.494921 6.002094 2.518953 8 7 0 4.996984 7.113147 3.110091 9 7 0 2.017009 7.547529 8.471827 10 7 0 -0.448275 9.374260 15.437652 11 6 0 4.708000 6.228371 1.237051 12 6 0 5.478162 7.936525 2.169356 13 6 0 4.934097 7.260030 4.554938 14 6 0 3.530488 6.987245 5.059303 15 6 0 2.380834 8.044487 4.920560 16 6 0 1.044645 7.520209 4.566544 17 6 0 0.090937 8.347728 4.105415 18 6 0 0.283522 9.778250 4.193604 19 6 0 1.558981 10.217529 4.182501 20 6 0 2.589611 9.395835 4.384396 21 6 0 3.039678 7.615090 6.291396 22 6 0 2.290587 6.927860 7.363297 23 6 0 1.090175 5.482076 8.895649 24 6 0 1.333275 6.743652 9.357387 25 6 0 0.942625 7.293548 10.668646 26 6 0 0.246513 6.522491 11.606371 27 6 0 -0.113345 7.052195 12.832524 28 6 0 0.221037 8.374217 13.142814 29 6 0 0.916161 9.154765 12.215210 30 6 0 1.270890 8.614302 10.991164 31 6 0 -0.149386 8.927585 14.412464 32 1 0 4.413055 5.519292 0.476862 33 1 0 5.925070 8.892368 2.399135 34 1 0 0.837723 6.466642 4.694927 35 1 0 -0.579346 10.398487 4.430127 36 1 0 3.646747 8.420257 6.691234 37 1 0 0.580651 4.667211 9.387355 38 1 0 -0.020476 5.496276 11.382988 39 1 0 -0.652400 6.446779 13.551782 40 1 0 1.175148 10.179309 12.455975 41 1 0 1.809274 9.212542 10.267221 42 1 0 5.278831 8.256607 4.810879 43 1 0 5.595441 6.522489 5.016099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245917 0.000000 3 F 5.951854 5.292235 0.000000 4 O 2.845872 4.923664 4.201600 0.000000 5 H 3.744514 5.126774 4.313185 0.981536 0.000000 6 N 7.596810 7.041382 4.061752 4.797189 4.075668 7 N 5.585375 6.055017 4.040862 2.739862 1.910401 8 N 5.634132 6.204127 2.977318 2.938889 2.485856 9 N 2.562883 5.662750 5.325450 4.204159 5.167986 10 N 9.352161 11.780823 12.254196 11.749501 12.726775 11 C 6.837296 6.569672 4.512869 4.002325 3.132813 12 C 6.900959 6.794210 3.014793 4.231941 3.728410 13 C 4.671477 6.139840 2.757938 2.414676 2.476549 14 C 3.356375 4.910917 2.959339 1.379081 1.913828 15 C 3.719765 3.692168 2.415558 2.485976 2.958830 16 C 3.617602 2.337402 3.602869 2.807095 3.190167 17 C 4.739205 1.344653 3.988998 4.125377 4.396604 18 C 5.669207 2.401948 3.558808 5.043776 5.341403 19 C 5.855474 3.583282 2.339818 4.857270 5.126041 20 C 5.130148 4.058345 1.353599 3.791061 4.065825 21 C 2.869491 4.873918 3.238068 2.400694 3.214698 22 C 1.743800 5.046054 4.663070 2.909008 3.875530 23 C 1.714968 6.074462 7.058692 4.514535 5.441517 24 C 2.543188 6.206882 6.649996 4.946355 5.920683 25 C 3.989215 7.223599 7.696134 6.400991 7.377691 26 C 4.705695 8.068326 9.029593 7.372764 8.335964 27 C 6.079554 9.154316 10.069331 8.703410 9.673077 28 C 6.767523 9.480088 9.958048 9.170698 10.148293 29 C 6.299394 8.779752 8.772695 8.418672 9.386744 30 C 4.984025 7.641834 7.563673 7.035003 8.002545 31 C 8.197059 10.736654 11.212575 10.596768 11.574230 32 H 7.352428 6.861595 5.487228 4.584158 3.633284 33 H 7.406477 7.252837 2.737593 4.923441 4.573423 34 H 3.017605 2.587232 4.482404 2.439866 2.839490 35 H 6.319261 2.661153 4.490200 6.026307 6.368579 36 H 3.733836 5.619457 3.028729 3.327182 4.060481 37 H 2.444679 6.689697 8.095900 5.282435 6.154317 38 H 4.431512 8.051255 9.368440 7.234355 8.165409 39 H 6.775448 9.895479 11.082042 9.497838 10.454986 40 H 7.123141 9.273458 8.913068 9.030838 9.981008 41 H 4.918537 7.250939 6.642382 6.581311 7.521472 42 H 5.267483 6.497750 2.223917 3.351864 3.512633 43 H 4.666322 6.966999 3.798552 2.601279 2.690457 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197791 6.630621 6.149566 0.000000 10 N 15.698818 14.237257 13.665001 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431814 12 C 1.321305 2.197955 1.339576 7.200836 14.602651 13 C 3.608948 2.433212 1.453655 4.892247 12.323691 14 C 4.483190 2.890335 2.442517 3.774899 11.368313 15 C 4.964557 3.795846 3.315032 3.604281 10.971846 16 C 5.587172 4.289720 4.231777 4.024609 11.128671 17 C 6.168123 5.235832 5.155983 4.838970 11.391406 18 C 6.431866 5.899127 5.522093 5.126821 11.275077 19 C 5.688336 5.399725 4.754695 5.073166 11.463796 20 C 4.802530 4.315967 3.553867 4.522301 11.463145 21 C 5.792966 4.353253 3.768779 2.409294 9.945577 22 C 7.090660 5.402203 5.044668 1.299105 8.870257 23 C 9.187264 7.247411 7.169117 2.303202 7.766191 24 C 9.310068 7.570344 7.251759 1.377653 6.860295 25 C 10.641121 8.983550 8.579169 2.458622 5.385850 26 C 11.817305 10.044946 9.752057 3.743090 4.826389 27 C 13.052228 11.344981 10.983847 4.878467 3.505832 28 C 13.232856 11.694421 11.182822 5.072184 2.591206 29 C 12.202505 10.805751 10.184523 4.219951 3.506280 30 C 10.875391 9.433789 8.845822 2.835799 4.827455 31 C 14.591871 13.098996 12.550735 6.472170 1.157525 32 H 2.150522 2.099984 3.132928 8.589194 16.196251 33 H 2.149191 3.226975 2.128950 7.345688 14.520837 34 H 5.902451 4.280860 4.497681 4.101708 11.203311 35 H 7.463907 6.980620 6.605409 5.586087 11.055851 36 H 6.046470 4.896411 4.044287 2.566752 9.704595 37 H 10.040483 8.017379 8.055473 3.346273 7.734410 38 H 11.857231 9.960712 9.809690 4.102906 5.626906 39 H 13.960139 12.182609 11.890690 5.843229 3.488312 40 H 12.521687 11.278938 10.552409 4.848549 3.489127 41 H 10.100612 8.806550 8.111317 2.457409 5.644116 42 H 3.934461 3.309119 2.068724 4.954273 12.123416 43 H 4.151327 2.778074 2.083241 5.079168 12.380140 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070877 3.611974 1.516217 0.000000 15 C 4.720404 4.144179 2.695961 1.568029 0.000000 16 C 5.116105 5.057262 3.898162 2.589647 1.478376 17 C 5.834078 5.739304 4.984111 3.819860 2.449499 18 C 6.396785 5.871441 5.300929 4.368287 2.816579 19 C 5.874128 4.961423 4.502991 3.884631 2.437680 20 C 4.942285 3.921698 3.176061 2.672463 1.468741 21 C 5.500244 4.800076 2.594258 1.467357 1.580395 22 C 6.622995 6.176978 3.871093 2.617111 2.687372 23 C 8.502926 8.397724 6.064539 4.789386 4.902356 24 C 8.808754 8.382770 6.024623 4.833282 4.740780 25 C 10.211153 9.655177 7.301397 6.185110 5.972676 26 C 11.292217 10.882412 8.499418 7.339249 7.181356 27 C 12.584874 12.072702 9.697335 8.585145 8.354924 28 C 12.902895 12.175620 9.859308 8.844168 8.507580 29 C 11.977554 11.100231 8.855145 7.920849 7.522626 30 C 10.613629 9.797184 7.528488 6.552867 6.197492 31 C 14.299351 13.510928 11.215763 10.236601 9.862967 32 H 1.080589 3.137197 4.464567 4.892093 5.500271 33 H 3.150964 1.079889 2.879938 4.054629 4.431489 34 H 5.195452 5.483862 4.174847 2.766727 2.218490 35 H 7.452626 6.918508 6.345357 5.378027 3.813726 36 H 5.973168 4.902597 2.750846 2.174911 2.208851 37 H 9.268208 9.315231 7.001960 5.728536 5.882084 38 H 11.217598 11.003675 8.618636 7.404143 7.350011 39 H 13.432579 13.013944 10.621371 9.482133 9.287151 40 H 12.407869 11.373678 9.223788 8.393310 7.924243 41 H 9.942427 8.981334 6.797572 5.919200 5.502528 42 H 4.148714 2.668300 1.085132 2.174787 2.907819 43 H 3.892976 3.180754 1.092709 2.117049 3.557992 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638991 3.743040 4.083674 3.662321 2.647690 22 C 3.118505 4.179507 4.711686 4.634073 3.879970 23 C 4.785103 5.670695 6.420049 6.697616 6.157697 24 C 4.861947 5.630247 6.080742 6.236843 5.774349 25 C 6.107163 6.701692 6.966659 7.141403 6.828175 26 C 7.154832 7.721401 8.096323 8.395816 8.118075 27 C 8.359810 8.825111 9.067515 9.361566 9.174394 28 C 8.657949 9.038374 9.058895 9.245275 9.130374 29 C 7.822428 8.191525 8.070634 8.128167 8.011254 30 C 6.521041 6.991201 6.966814 7.000802 6.782272 31 C 10.017413 10.326144 10.263339 10.451536 10.405936 32 H 5.663510 6.312460 7.000424 6.629550 5.798393 33 H 5.513531 6.102879 5.985982 4.898896 3.914081 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324108 36 H 3.477834 4.397216 4.403815 3.725949 2.718601 37 H 5.620953 6.456386 7.292877 7.671614 7.171151 38 H 7.189903 7.817050 8.373468 8.753967 8.426115 39 H 9.206884 9.664368 9.977482 10.338868 10.161128 40 H 8.326522 8.617544 8.320013 8.282461 8.231946 41 H 5.995529 6.455109 6.287827 6.172233 5.937184 42 H 4.304685 5.236433 5.258284 4.251748 2.951548 43 H 4.680522 5.870299 6.284343 5.535452 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615456 2.219634 1.365238 0.000000 25 C 4.864293 3.588324 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283184 5.975517 4.405987 3.776835 2.419854 28 C 7.447345 6.306965 5.211362 4.269107 2.794645 29 C 6.478541 5.512641 4.953626 3.762260 2.420059 30 C 5.120045 4.128594 3.772887 2.484441 1.398630 31 C 8.822954 7.722896 6.621426 5.702775 4.228325 32 H 6.331456 7.342473 9.050905 9.478809 10.911660 33 H 5.010651 6.458457 8.786979 8.609230 9.786001 34 H 2.952330 3.073066 4.321941 4.696897 6.031592 35 H 4.930412 5.374500 6.848306 6.426028 7.132753 36 H 1.084756 2.125579 4.475312 3.907881 4.939794 37 H 4.931710 3.482991 1.079534 2.208833 2.944551 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228584 6.869495 5.064266 4.650159 3.401998 40 H 6.932080 6.144225 5.894670 4.629254 3.402385 41 H 4.457906 3.726152 4.039144 2.673909 2.143539 42 H 2.759942 4.148495 6.475200 6.207027 7.351436 43 H 3.058117 4.073785 6.035793 6.087837 7.361693 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717609 32 H 11.926124 13.247659 13.643678 12.776296 11.401878 33 H 11.074092 12.194438 12.175020 11.023310 9.775565 34 H 6.936909 8.213884 8.682508 7.986665 6.666534 35 H 8.197796 9.056219 8.980490 8.024394 7.046552 36 H 6.270700 7.329757 7.304827 6.205636 4.916477 37 H 2.911656 4.247231 5.289110 5.314835 4.316035 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631923 9.740276 9.747629 8.640816 7.374786 43 H 8.487798 9.693675 9.917490 8.980631 7.666735 31 32 33 34 35 31 C 0.000000 32 H 15.054345 0.000000 33 H 13.461810 4.166409 0.000000 34 H 10.072792 5.610039 6.085713 0.000000 35 H 10.099280 8.022401 6.978593 4.187793 0.000000 36 H 8.618898 6.900814 4.882188 3.961372 5.185158 37 H 6.628383 9.737055 9.759610 5.032188 7.665978 38 H 4.579107 11.772863 11.295689 6.812362 8.525625 39 H 2.673611 14.052494 13.176705 8.981355 9.941122 40 H 2.673770 13.255148 11.196340 8.609972 8.218304 41 H 4.593538 10.782898 8.885329 6.287633 6.417447 42 H 11.050167 5.198669 2.576495 4.789662 6.249069 43 H 11.272941 4.796781 3.545911 4.768873 7.314009 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634060 2.243046 0.000000 39 H 8.333331 4.693583 2.450806 0.000000 40 H 6.514239 6.336645 4.950920 4.297964 0.000000 41 H 4.097768 4.789959 4.289936 4.949507 2.475359 42 H 2.495239 7.476683 8.882269 10.717199 8.887323 43 H 3.194528 6.906377 8.551545 10.578238 9.394843 41 42 43 41 H 0.000000 42 H 6.536307 0.000000 43 H 7.010401 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202173 0.0637649 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4139776571 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000044 0.000019 -0.000015 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3033. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1031 316. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3033. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3270 1784. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000959 0.000000082 -0.000000468 2 9 0.000000680 0.000001935 -0.000000444 3 9 0.000001201 -0.000000132 0.000000727 4 8 -0.000000482 0.000000002 -0.000000254 5 1 -0.000000356 0.000000079 -0.000000165 6 7 0.000000808 -0.000000128 0.000000444 7 7 0.000000166 -0.000000110 -0.000000004 8 7 0.000000360 -0.000000325 0.000000426 9 7 -0.000000339 -0.000000226 -0.000000188 10 7 -0.000000676 -0.000000615 -0.000000176 11 6 0.000000319 0.000000021 0.000000175 12 6 0.000000962 -0.000000506 0.000000601 13 6 0.000000299 -0.000000656 0.000000396 14 6 -0.000000148 -0.000000354 0.000000048 15 6 0.000000697 0.000000591 0.000000018 16 6 0.000000316 0.000000928 -0.000000166 17 6 0.000000605 0.000001330 -0.000000211 18 6 0.000001368 0.000001196 0.000000157 19 6 0.000001709 0.000000687 0.000000397 20 6 0.000001034 0.000000378 0.000000290 21 6 0.000000182 -0.000000299 0.000000295 22 6 -0.000000290 -0.000000067 -0.000000066 23 6 -0.000001075 0.000000029 -0.000000579 24 6 -0.000000793 -0.000000177 -0.000000246 25 6 -0.000000705 -0.000000217 -0.000000242 26 6 -0.000001157 -0.000000140 -0.000000504 27 6 -0.000001138 -0.000000113 -0.000000432 28 6 -0.000000734 -0.000000442 -0.000000131 29 6 -0.000000264 -0.000000524 0.000000142 30 6 -0.000000248 -0.000000422 0.000000060 31 6 -0.000000607 -0.000000471 -0.000000106 32 1 0.000000193 0.000000346 -0.000000047 33 1 0.000001226 -0.000000615 0.000000865 34 1 -0.000000100 0.000000889 -0.000000414 35 1 0.000001494 0.000001626 0.000000124 36 1 0.000000383 -0.000000567 0.000000383 37 1 -0.000001590 0.000000158 -0.000000806 38 1 -0.000001563 0.000000005 -0.000000754 39 1 -0.000001525 -0.000000142 -0.000000687 40 1 0.000000137 -0.000000660 0.000000314 41 1 0.000000118 -0.000000487 0.000000244 42 1 0.000000599 -0.000000857 0.000000624 43 1 -0.000000107 -0.000001027 0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001935 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000053 Search for a local minimum. Step number 41 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 41 DE= 3.05D-11 DEPred=-6.39D-11 R=-4.77D-01 Trust test=-4.77D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00044 0.00164 0.00226 0.00385 0.00921 Eigenvalues --- 0.01254 0.01522 0.01533 0.01585 0.01817 Eigenvalues --- 0.01854 0.01924 0.01986 0.02036 0.02106 Eigenvalues --- 0.02122 0.02147 0.02170 0.02189 0.02215 Eigenvalues --- 0.02225 0.02234 0.02244 0.02256 0.02392 Eigenvalues --- 0.02450 0.02524 0.02538 0.02595 0.02651 Eigenvalues --- 0.02817 0.03625 0.04104 0.05261 0.05531 Eigenvalues --- 0.05696 0.05854 0.06265 0.06569 0.07468 Eigenvalues --- 0.07884 0.08443 0.09172 0.10062 0.12585 Eigenvalues --- 0.13109 0.14431 0.15769 0.15876 0.15941 Eigenvalues --- 0.15990 0.16002 0.16011 0.16022 0.16110 Eigenvalues --- 0.16544 0.17791 0.19707 0.20467 0.21272 Eigenvalues --- 0.22001 0.22404 0.22886 0.22939 0.23965 Eigenvalues --- 0.24108 0.24303 0.24371 0.24535 0.24988 Eigenvalues --- 0.25098 0.25841 0.25969 0.26770 0.27677 Eigenvalues --- 0.29300 0.29869 0.30724 0.31828 0.32358 Eigenvalues --- 0.33238 0.34078 0.34408 0.35005 0.35074 Eigenvalues --- 0.35250 0.35331 0.35383 0.35435 0.35472 Eigenvalues --- 0.35479 0.35617 0.35685 0.35831 0.35900 Eigenvalues --- 0.35993 0.36210 0.36763 0.40531 0.42244 Eigenvalues --- 0.42755 0.43829 0.44112 0.46027 0.46320 Eigenvalues --- 0.46948 0.47956 0.48251 0.49280 0.49805 Eigenvalues --- 0.50840 0.51749 0.51931 0.52795 0.53812 Eigenvalues --- 0.54606 0.56477 0.56862 0.58911 0.60969 Eigenvalues --- 0.65026 0.67658 1.34255 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-6.65238191D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73032 0.26968 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003653 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 -0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 -0.00000 0.00000 0.00000 0.00000 2.54103 R4 2.55793 -0.00000 0.00000 -0.00000 0.00000 2.55793 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 -0.00000 -0.00000 0.00000 -0.00000 2.60609 R7 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 -0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45495 -0.00000 -0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 -0.00000 0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05060 -0.00000 -0.00000 0.00000 0.00000 2.05060 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96315 0.00000 0.00000 -0.00000 -0.00000 2.96314 R22 2.77290 0.00000 -0.00000 0.00000 0.00000 2.77290 R23 2.79373 0.00000 -0.00000 0.00000 0.00000 2.79373 R24 2.77552 -0.00000 -0.00000 0.00000 0.00000 2.77552 R25 2.98651 0.00000 0.00000 0.00000 0.00000 2.98652 R26 2.54025 0.00000 0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 0.00000 -0.00000 0.00000 0.00000 2.73277 R29 2.54930 0.00000 0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 0.00000 0.00000 0.00000 0.00000 2.05727 R31 2.51989 -0.00000 0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 -0.00000 0.00000 -0.00000 0.00000 2.79168 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57993 -0.00000 -0.00000 -0.00000 -0.00000 2.57993 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 -0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 -0.00000 -0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 -0.00000 0.00000 0.00000 2.04780 R41 2.64280 -0.00000 -0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 -0.00000 0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55365 0.00000 -0.00000 -0.00000 -0.00000 1.55365 A2 1.86980 -0.00000 0.00000 -0.00000 0.00000 1.86980 A3 1.79679 0.00000 -0.00000 0.00000 -0.00000 1.79679 A4 1.79617 0.00000 0.00000 0.00000 0.00000 1.79617 A5 1.90787 -0.00000 -0.00000 -0.00000 -0.00000 1.90787 A6 2.09492 0.00000 -0.00000 0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 -0.00000 -0.00000 0.00000 0.00000 1.95486 A9 1.99788 -0.00000 -0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 -0.00000 -0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 -0.00000 -0.00000 0.00000 0.00000 1.93104 A16 1.88966 0.00000 0.00000 -0.00000 -0.00000 1.88966 A17 1.90191 0.00000 -0.00000 -0.00000 -0.00000 1.90191 A18 1.96153 0.00000 -0.00000 -0.00000 -0.00000 1.96153 A19 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A20 1.90505 -0.00000 -0.00000 -0.00000 -0.00000 1.90505 A21 1.97114 0.00000 0.00000 0.00000 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0.00001 3.04217 D55 -2.52106 -0.00000 -0.00000 0.00000 0.00000 -2.52106 D56 0.49064 0.00000 -0.00000 0.00000 0.00000 0.49065 D57 1.19108 0.00000 -0.00000 0.00001 0.00001 1.19109 D58 -2.08040 0.00000 0.00000 0.00001 0.00001 -2.08039 D59 -0.21496 0.00000 -0.00000 0.00000 0.00000 -0.21495 D60 -2.56676 0.00000 0.00000 0.00000 0.00000 -2.56676 D61 2.31334 0.00000 -0.00000 -0.00000 -0.00000 2.31333 D62 -0.03847 0.00000 0.00000 -0.00000 -0.00000 -0.03847 D63 3.13311 0.00000 0.00000 0.00000 0.00000 3.13312 D64 -0.20402 0.00000 0.00000 0.00000 0.00000 -0.20402 D65 -0.02306 -0.00000 -0.00000 -0.00000 -0.00000 -0.02306 D66 2.92299 -0.00000 -0.00000 0.00000 -0.00000 2.92299 D67 -2.84909 0.00000 -0.00000 0.00000 0.00000 -2.84909 D68 0.46852 -0.00000 -0.00000 0.00000 0.00000 0.46852 D69 0.48412 0.00000 -0.00000 0.00000 0.00000 0.48412 D70 -2.48146 -0.00000 -0.00000 0.00000 0.00000 -2.48146 D71 -0.25695 -0.00000 -0.00000 -0.00000 -0.00000 -0.25695 D72 2.69625 -0.00000 -0.00000 -0.00000 -0.00000 2.69625 D73 2.76717 0.00000 0.00000 -0.00000 -0.00000 2.76717 D74 -0.24004 0.00000 0.00000 -0.00000 0.00000 -0.24004 D75 -0.09104 0.00000 0.00001 0.00003 0.00004 -0.09100 D76 3.02344 0.00000 0.00001 0.00002 0.00004 3.02348 D77 1.24798 0.00000 0.00001 0.00002 0.00004 1.24801 D78 -1.92073 0.00000 0.00001 0.00002 0.00003 -1.92069 D79 -2.68765 0.00000 0.00001 0.00002 0.00003 -2.68762 D80 0.42683 0.00000 0.00001 0.00002 0.00003 0.42686 D81 0.00533 -0.00000 -0.00000 -0.00000 -0.00000 0.00533 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13557 D83 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D84 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D85 3.14105 -0.00000 -0.00000 -0.00002 -0.00002 3.14103 D86 -0.00056 0.00000 -0.00000 -0.00002 -0.00002 -0.00058 D87 -0.00126 0.00000 -0.00000 -0.00002 -0.00002 -0.00128 D88 3.14032 0.00000 -0.00000 -0.00002 -0.00002 3.14030 D89 -3.14151 0.00000 0.00000 -0.00000 0.00000 -3.14151 D90 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D91 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D92 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D93 -3.14143 -0.00000 -0.00000 0.00000 -0.00000 -3.14143 D94 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D95 0.00015 -0.00000 -0.00000 0.00000 0.00000 0.00015 D96 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00022 0.00000 -0.00000 0.00000 0.00000 -0.00022 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D100 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D101 0.00012 -0.00000 -0.00000 0.00000 0.00000 0.00012 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D103 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D104 0.00020 -0.00000 -0.00000 0.00000 0.00000 0.00020 D105 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 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 0.000176 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.874208D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733264 5.276107 7.319210 2 9 0 -1.124133 7.878292 3.771845 3 9 0 3.834242 9.718503 3.961280 4 8 0 3.139171 5.677383 4.877617 5 1 0 3.376282 5.429701 3.957919 6 7 0 5.318366 7.406724 0.969484 7 7 0 4.494906 6.002090 2.518932 8 7 0 4.996975 7.113142 3.110068 9 7 0 2.017026 7.547522 8.471825 10 7 0 -0.448355 9.374284 15.437608 11 6 0 4.707972 6.228371 1.237029 12 6 0 5.478143 7.936522 2.169331 13 6 0 4.934104 7.260020 4.554917 14 6 0 3.530499 6.987238 5.059297 15 6 0 2.380850 8.044487 4.920574 16 6 0 1.044652 7.520217 4.566580 17 6 0 0.090938 8.347744 4.105477 18 6 0 0.283532 9.778265 4.193673 19 6 0 1.558994 10.217536 4.182544 20 6 0 2.589624 9.395836 4.384413 21 6 0 3.039710 7.615078 6.291400 22 6 0 2.290624 6.927847 7.363304 23 6 0 1.090231 5.482056 8.895664 24 6 0 1.333301 6.743642 9.357390 25 6 0 0.942630 7.293546 10.668639 26 6 0 0.246505 6.522493 11.606357 27 6 0 -0.113374 7.052204 12.832502 28 6 0 0.220999 8.374229 13.142788 29 6 0 0.916135 9.154773 12.215190 30 6 0 1.270886 8.614302 10.991153 31 6 0 -0.149446 8.927605 14.412428 32 1 0 4.413018 5.519294 0.476841 33 1 0 5.925052 8.892365 2.399107 34 1 0 0.837727 6.466651 4.694961 35 1 0 -0.579326 10.398505 4.430220 36 1 0 3.646788 8.420239 6.691235 37 1 0 0.580720 4.667186 9.387376 38 1 0 -0.020480 5.496276 11.382977 39 1 0 -0.652439 6.446791 13.551754 40 1 0 1.175115 10.179319 12.455952 41 1 0 1.809278 9.212539 10.267214 42 1 0 5.278843 8.256595 4.810857 43 1 0 5.595451 6.522476 5.016068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245940 0.000000 3 F 5.951863 5.292235 0.000000 4 O 2.845869 4.923667 4.201601 0.000000 5 H 3.744513 5.126789 4.313185 0.981536 0.000000 6 N 7.596808 7.041406 4.061747 4.797188 4.075665 7 N 5.585372 6.055041 4.040862 2.739862 1.910400 8 N 5.634126 6.204141 2.977316 2.938889 2.485854 9 N 2.562883 5.662694 5.325453 4.204161 5.167988 10 N 9.352161 11.780692 12.254192 11.749504 12.726778 11 C 6.837295 6.569702 4.512867 4.002325 3.132812 12 C 6.900955 6.794225 3.014788 4.231940 3.728407 13 C 4.671466 6.139845 2.757940 2.414676 2.476547 14 C 3.356371 4.910917 2.959343 1.379081 1.913828 15 C 3.719777 3.692169 2.415559 2.485976 2.958833 16 C 3.617621 2.337403 3.602869 2.807096 3.190177 17 C 4.739226 1.344653 3.988998 4.125379 4.396617 18 C 5.669226 2.401949 3.558809 5.043777 5.341413 19 C 5.855489 3.583281 2.339818 4.857270 5.126047 20 C 5.130161 4.058346 1.353599 3.791062 4.065828 21 C 2.869491 4.873913 3.238076 2.400695 3.214699 22 C 1.743800 5.046037 4.663076 2.909009 3.875532 23 C 1.714968 6.074445 7.058699 4.514534 5.441517 24 C 2.543188 6.206829 6.650000 4.946356 5.920684 25 C 3.989215 7.223518 7.696136 6.400993 7.377693 26 C 4.705695 8.068236 9.029593 7.372766 8.335965 27 C 6.079554 9.154210 10.069330 8.703412 9.673078 28 C 6.767523 9.479974 9.958046 9.170701 10.148295 29 C 6.299394 8.779645 8.772694 8.418676 9.386746 30 C 4.984025 7.641743 7.563674 7.035006 8.002548 31 C 8.197059 10.736530 11.212572 10.596771 11.574232 32 H 7.352430 6.861630 5.487226 4.584158 3.633283 33 H 7.406471 7.252846 2.737586 4.923439 4.573420 34 H 3.017625 2.587233 4.482403 2.439866 2.839499 35 H 6.319280 2.661155 4.490200 6.026307 6.368589 36 H 3.733831 5.619452 3.028742 3.327183 4.060482 37 H 2.444679 6.689687 8.095907 5.282433 6.154316 38 H 4.431512 8.051173 9.368440 7.234356 8.165410 39 H 6.775448 9.895369 11.082039 9.497840 10.454987 40 H 7.123141 9.273348 8.913067 9.030842 9.981011 41 H 4.918537 7.250858 6.642385 6.581315 7.521475 42 H 5.267473 6.497751 2.223921 3.351864 3.512631 43 H 4.666303 6.967004 3.798555 2.601282 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197792 6.630625 6.149571 0.000000 10 N 15.698821 14.237265 13.665014 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830940 15.431815 12 C 1.321305 2.197955 1.339576 7.200840 14.602661 13 C 3.608948 2.433212 1.453655 4.892256 12.323715 14 C 4.483191 2.890337 2.442518 3.774900 11.368317 15 C 4.964560 3.795853 3.315033 3.604265 10.971817 16 C 5.587183 4.289735 4.231784 4.024574 11.128607 17 C 6.168142 5.235852 5.155995 4.838922 11.391305 18 C 6.431885 5.899145 5.522103 5.126773 11.274970 19 C 5.688348 5.399738 4.754701 5.073135 11.463725 20 C 4.802535 4.315974 3.553869 4.522287 11.463111 21 C 5.792967 4.353256 3.768779 2.409295 9.945579 22 C 7.090661 5.402205 5.044669 1.299105 8.870257 23 C 9.187263 7.247411 7.169115 2.303202 7.766191 24 C 9.310069 7.570346 7.251762 1.377653 6.860294 25 C 10.641122 8.983554 8.579175 2.458622 5.385850 26 C 11.817306 10.044950 9.752064 3.743090 4.826389 27 C 13.052229 11.344986 10.983856 4.878467 3.505831 28 C 13.232859 11.694427 11.182833 5.072184 2.591205 29 C 12.202508 10.805758 10.184534 4.219951 3.506280 30 C 10.875394 9.433795 8.845831 2.835799 4.827455 31 C 14.591874 13.099003 12.550747 6.472170 1.157525 32 H 2.150521 2.099984 3.132929 8.589195 16.196248 33 H 2.149191 3.226975 2.128950 7.345691 14.520850 34 H 5.902460 4.280873 4.497686 4.101674 11.203250 35 H 7.463928 6.980639 6.605418 5.586029 11.055712 36 H 6.046471 4.896412 4.044287 2.566762 9.704610 37 H 10.040481 8.017377 8.055470 3.346273 7.734409 38 H 11.857230 9.960715 9.809695 4.102906 5.626905 39 H 13.960140 12.182614 11.890698 5.843229 3.488311 40 H 12.521692 11.278946 10.552421 4.848550 3.489127 41 H 10.100616 8.806557 8.111326 2.457409 5.644116 42 H 3.934462 3.309119 2.068723 4.954284 12.123443 43 H 4.151326 2.778073 2.083241 5.079184 12.380182 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070878 3.611975 1.516218 0.000000 15 C 4.720410 4.144179 2.695959 1.568028 0.000000 16 C 5.116121 5.057268 3.898163 2.589647 1.478376 17 C 5.834101 5.739316 4.984114 3.819860 2.449499 18 C 6.396808 5.871452 5.300931 4.368287 2.816579 19 C 5.874143 4.961429 4.502991 3.884630 2.437679 20 C 4.942293 3.921699 3.176061 2.672463 1.468741 21 C 5.500247 4.800076 2.594256 1.467357 1.580396 22 C 6.622996 6.176978 3.871093 2.617110 2.687369 23 C 8.502925 8.397722 6.064537 4.789384 4.902356 24 C 8.808755 8.382772 6.024630 4.833283 4.740769 25 C 10.211154 9.655182 7.301410 6.185112 5.972658 26 C 11.292217 10.882416 8.499432 7.339251 7.181336 27 C 12.584874 12.072709 9.697352 8.585147 8.354902 28 C 12.902896 12.175628 9.859328 8.844172 8.507555 29 C 11.977557 11.100240 8.855164 7.920853 7.522602 30 C 10.613631 9.797191 7.528505 6.552871 6.197471 31 C 14.299353 13.510937 11.215785 10.236605 9.862940 32 H 1.080589 3.137197 4.464567 4.892095 5.500279 33 H 3.150964 1.079889 2.879938 4.054627 4.431485 34 H 5.195466 5.483866 4.174847 2.766726 2.218490 35 H 7.452651 6.918520 6.345356 5.378024 3.813725 36 H 5.973170 4.902597 2.750844 2.174911 2.208852 37 H 9.268207 9.315228 7.001956 5.728534 5.882087 38 H 11.217596 11.003678 8.618648 7.404144 7.349994 39 H 13.432579 13.013950 10.621388 9.482135 9.287128 40 H 12.407873 11.373687 9.223809 8.393315 7.924218 41 H 9.942431 8.981342 6.797588 5.919204 5.502509 42 H 4.148715 2.668300 1.085132 2.174787 2.907815 43 H 3.892975 3.180754 1.092709 2.117050 3.557990 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411875 1.446119 0.000000 19 C 2.772645 2.378497 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638988 3.743036 4.083669 3.662319 2.647693 22 C 3.118495 4.179492 4.711672 4.634065 3.879969 23 C 4.785096 5.670683 6.420039 6.697612 6.157698 24 C 4.861917 5.630204 6.080701 6.236818 5.774338 25 C 6.107120 6.701627 6.966594 7.141362 6.828156 26 C 7.154785 7.721331 8.096253 8.395771 8.118054 27 C 8.359756 8.825029 9.067432 9.361512 9.174368 28 C 8.657891 9.038286 9.058802 9.245214 9.130345 29 C 7.822373 8.191440 8.070543 8.128107 8.011226 30 C 6.520992 6.991128 6.966736 7.000751 6.782248 31 C 10.017351 10.326047 10.263238 10.451469 10.405904 32 H 5.663528 6.312488 7.000452 6.629568 5.798402 33 H 5.513532 6.102885 5.985986 4.898897 3.914078 34 H 1.081343 2.108008 3.394880 3.853821 3.427202 35 H 3.307634 2.181819 1.088659 2.160209 3.324107 36 H 3.477831 4.397212 4.403810 3.725948 2.718605 37 H 5.620951 6.456380 7.292873 7.671615 7.171155 38 H 7.189861 7.816987 8.373407 8.753928 8.426097 39 H 9.206830 9.664284 9.977397 10.338813 10.161102 40 H 8.326466 8.617455 8.319917 8.282397 8.231915 41 H 5.995485 6.455042 6.287754 6.172185 5.937162 42 H 4.304684 5.236433 5.258281 4.251746 2.951546 43 H 4.680524 5.870302 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615456 2.219634 1.365238 0.000000 25 C 4.864294 3.588324 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975517 4.405987 3.776835 2.419854 28 C 7.447346 6.306965 5.211362 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331459 7.342475 9.050905 9.478809 10.911659 33 H 5.010649 6.458456 8.786977 8.609232 9.786006 34 H 2.952327 3.073054 4.321932 4.696867 6.031550 35 H 4.930404 5.374482 6.848291 6.425976 7.132671 36 H 1.084756 2.125581 4.475312 3.907887 4.939804 37 H 4.931710 3.482991 1.079534 2.208833 2.944551 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064266 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457908 3.726152 4.039144 2.673909 2.143539 42 H 2.759940 4.148495 6.475199 6.207035 7.351450 43 H 3.058115 4.073786 6.035790 6.087850 7.361716 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421107 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452467 1.433680 2.452534 3.717609 32 H 11.926121 13.247656 13.643676 12.776295 11.401878 33 H 11.074098 12.194446 12.175031 11.023320 9.775574 34 H 6.936863 8.213832 8.682453 7.986613 6.666489 35 H 8.197708 9.056113 8.980370 8.024277 7.046453 36 H 6.270710 7.329769 7.304840 6.205649 4.916490 37 H 2.911656 4.247230 5.289110 5.314834 4.316035 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631939 9.740295 9.747651 8.640838 7.374804 43 H 8.487823 9.693706 9.917526 8.980665 7.666763 31 32 33 34 35 31 C 0.000000 32 H 15.054343 0.000000 33 H 13.461822 4.166409 0.000000 34 H 10.072734 5.610056 6.085714 0.000000 35 H 10.099149 8.022432 6.978597 4.187793 0.000000 36 H 8.618912 6.900817 4.882187 3.961369 5.185149 37 H 6.628382 9.737054 9.759606 5.032185 7.665971 38 H 4.579107 11.772860 11.295693 6.812320 8.525549 39 H 2.673611 14.052489 13.176713 8.981301 9.941015 40 H 2.673770 13.255148 11.196352 8.609920 8.218180 41 H 4.593537 10.782900 8.885337 6.287593 6.417355 42 H 11.050192 5.198669 2.576495 4.789660 6.249065 43 H 11.272980 4.796780 3.545912 4.768875 7.314007 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634068 2.243046 0.000000 39 H 8.333342 4.693583 2.450805 0.000000 40 H 6.514254 6.336645 4.950920 4.297964 0.000000 41 H 4.097781 4.789959 4.289936 4.949507 2.475359 42 H 2.495236 7.476680 8.882283 10.717219 8.887347 43 H 3.194523 6.906371 8.551567 10.578271 9.394879 41 42 43 41 H 0.000000 42 H 6.536325 0.000000 43 H 7.010427 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202187 0.0637652 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4149170290 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000040 -0.000022 0.000016 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2068 296. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2844 2665. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001019 0.000000054 -0.000000543 2 9 0.000000625 0.000001943 -0.000000472 3 9 0.000001445 -0.000000111 0.000000639 4 8 -0.000000423 -0.000000005 -0.000000216 5 1 -0.000000414 0.000000066 -0.000000252 6 7 0.000000925 -0.000000106 0.000000494 7 7 0.000000037 -0.000000060 0.000000170 8 7 0.000000446 -0.000000474 0.000000329 9 7 -0.000000228 -0.000000210 0.000000152 10 7 -0.000000700 -0.000000432 0.000000235 11 6 0.000000366 0.000000059 0.000000120 12 6 0.000000832 -0.000000372 0.000000619 13 6 0.000000298 -0.000000652 0.000000278 14 6 0.000000213 -0.000000188 0.000000113 15 6 0.000000324 0.000000208 0.000000214 16 6 0.000000452 0.000000823 -0.000000169 17 6 0.000000736 0.000001375 -0.000000212 18 6 0.000001252 0.000001314 0.000000093 19 6 0.000001439 0.000000856 0.000000383 20 6 0.000001147 0.000000224 0.000000513 21 6 0.000000069 -0.000000171 -0.000000005 22 6 -0.000000418 -0.000000208 -0.000000090 23 6 -0.000001215 0.000000073 -0.000000560 24 6 -0.000000698 -0.000000118 -0.000000361 25 6 -0.000000716 -0.000000256 -0.000000275 26 6 -0.000001208 -0.000000140 -0.000000498 27 6 -0.000001170 -0.000000313 -0.000000484 28 6 -0.000000653 -0.000000342 -0.000000148 29 6 -0.000000211 -0.000000500 0.000000051 30 6 -0.000000220 -0.000000371 0.000000057 31 6 -0.000000635 -0.000000663 -0.000000407 32 1 0.000000192 0.000000288 -0.000000030 33 1 0.000001259 -0.000000679 0.000000845 34 1 -0.000000099 0.000001018 -0.000000418 35 1 0.000001535 0.000001539 0.000000071 36 1 0.000000376 -0.000000542 0.000000409 37 1 -0.000001553 0.000000193 -0.000000822 38 1 -0.000001544 0.000000052 -0.000000742 39 1 -0.000001510 -0.000000134 -0.000000656 40 1 0.000000151 -0.000000654 0.000000338 41 1 0.000000089 -0.000000512 0.000000255 42 1 0.000000597 -0.000000865 0.000000628 43 1 -0.000000171 -0.000001004 0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001943 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000346 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 25 26 28 42 DE= -2.73D-12 DEPred=-2.87D-11 R= 9.49D-02 Trust test= 9.49D-02 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00049 0.00175 0.00292 0.00338 0.00941 Eigenvalues --- 0.01178 0.01515 0.01536 0.01579 0.01816 Eigenvalues --- 0.01858 0.01923 0.01980 0.02048 0.02110 Eigenvalues --- 0.02126 0.02146 0.02171 0.02186 0.02215 Eigenvalues --- 0.02223 0.02234 0.02247 0.02254 0.02401 Eigenvalues --- 0.02445 0.02521 0.02536 0.02591 0.02650 Eigenvalues --- 0.02804 0.03611 0.04128 0.05266 0.05536 Eigenvalues --- 0.05698 0.05865 0.06320 0.06585 0.07476 Eigenvalues --- 0.07845 0.08531 0.09151 0.10041 0.12435 Eigenvalues --- 0.12975 0.14382 0.15770 0.15875 0.15944 Eigenvalues --- 0.15993 0.16002 0.16011 0.16016 0.16112 Eigenvalues --- 0.16541 0.17780 0.19695 0.20406 0.21315 Eigenvalues --- 0.21993 0.22324 0.22888 0.22947 0.23978 Eigenvalues --- 0.24144 0.24290 0.24370 0.24556 0.24990 Eigenvalues --- 0.25103 0.25856 0.25977 0.26697 0.27536 Eigenvalues --- 0.29279 0.29876 0.30619 0.31862 0.32366 Eigenvalues --- 0.33231 0.34043 0.34412 0.35002 0.35058 Eigenvalues --- 0.35257 0.35329 0.35373 0.35442 0.35467 Eigenvalues --- 0.35479 0.35626 0.35674 0.35841 0.35900 Eigenvalues --- 0.35995 0.36230 0.36765 0.40501 0.42212 Eigenvalues --- 0.42756 0.43911 0.44075 0.46032 0.46342 Eigenvalues --- 0.46941 0.47871 0.48256 0.49228 0.49670 Eigenvalues --- 0.50822 0.51600 0.51935 0.52819 0.53869 Eigenvalues --- 0.54374 0.56495 0.56914 0.58991 0.60967 Eigenvalues --- 0.65040 0.67723 1.34452 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.72790280D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.90958163D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005437 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 -0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 -0.00000 0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96314 -0.00000 0.00000 0.00000 0.00000 2.96314 R22 2.77290 0.00000 0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 -0.00000 0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 -0.00000 0.00000 -0.00000 -0.00000 2.77552 R25 2.98652 -0.00000 0.00000 0.00000 0.00000 2.98652 R26 2.54025 0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 0.00000 0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 -0.00000 0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 0.00000 0.00000 0.00000 0.00000 2.51989 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57993 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64456 0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 0.00000 0.00000 2.70926 R45 2.61590 -0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 -0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79617 -0.00000 0.00000 -0.00000 -0.00000 1.79617 A5 1.90787 0.00000 0.00000 0.00000 0.00000 1.90787 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 -0.00000 0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93104 -0.00000 0.00000 -0.00000 -0.00000 1.93104 A16 1.88966 0.00000 0.00000 0.00000 0.00000 1.88966 A17 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A18 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A19 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A20 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A21 1.97115 -0.00000 0.00000 -0.00000 -0.00000 1.97114 A22 2.00502 0.00000 0.00000 -0.00000 -0.00000 2.00502 A23 2.00656 0.00000 0.00000 -0.00000 -0.00000 2.00656 A24 2.12703 0.00000 0.00000 0.00000 0.00000 2.12703 A25 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A26 2.03169 0.00000 0.00000 -0.00000 -0.00000 2.03169 A27 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94695 0.00000 0.00000 0.00000 0.00000 1.94695 A29 2.08076 0.00000 0.00000 0.00000 0.00000 2.08076 A30 2.10293 -0.00000 0.00000 -0.00000 -0.00000 2.10293 A31 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A32 2.08294 0.00000 0.00000 0.00000 0.00000 2.08294 A33 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10749 0.00000 0.00000 -0.00000 -0.00000 2.10749 A35 2.07241 -0.00000 0.00000 -0.00000 -0.00000 2.07241 A36 2.08697 0.00000 0.00000 0.00000 0.00000 2.08697 A37 2.03479 -0.00000 0.00000 0.00000 0.00000 2.03479 A38 2.06154 -0.00000 0.00000 -0.00000 -0.00000 2.06154 A39 2.17201 0.00000 0.00000 -0.00000 -0.00000 2.17201 A40 2.12804 -0.00000 0.00000 -0.00000 -0.00000 2.12803 A41 2.05346 -0.00000 0.00000 -0.00000 -0.00000 2.05346 A42 2.11350 0.00000 0.00000 -0.00000 -0.00000 2.11350 A43 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A44 2.18929 0.00000 0.00000 0.00000 0.00000 2.18930 A45 2.02629 -0.00000 0.00000 -0.00000 -0.00000 2.02629 A46 2.14644 0.00000 0.00000 0.00000 0.00000 2.14644 A47 1.92981 0.00000 0.00000 -0.00000 -0.00000 1.92981 A48 1.94080 -0.00000 0.00000 -0.00000 -0.00000 1.94080 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19489 0.00000 0.00000 0.00000 0.00000 2.19489 A51 2.09906 -0.00000 0.00000 -0.00000 -0.00000 2.09906 A52 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A53 2.10020 -0.00000 0.00000 0.00000 0.00000 2.10020 A54 2.24915 -0.00000 0.00000 -0.00000 -0.00000 2.24915 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07772 -0.00000 0.00000 -0.00000 -0.00000 2.07772 A57 2.21202 -0.00000 0.00000 -0.00000 -0.00000 2.21202 A58 2.12018 0.00000 0.00000 0.00000 0.00000 2.12018 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07434 0.00000 0.00000 -0.00000 -0.00000 2.07434 A61 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A62 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A63 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09413 -0.00000 0.00000 0.00000 0.00000 2.09413 A67 2.09400 0.00000 0.00000 -0.00000 -0.00000 2.09400 A68 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09017 -0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A72 2.09932 0.00000 0.00000 -0.00000 -0.00000 2.09932 A73 2.10883 -0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 0.00000 0.00000 0.00000 2.07645 A75 2.09790 0.00000 0.00000 -0.00000 -0.00000 2.09790 A76 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00920 -0.00000 0.00000 0.00000 0.00000 0.00920 D2 3.12517 -0.00000 0.00000 -0.00000 -0.00000 3.12517 D3 -0.00783 -0.00000 0.00000 -0.00000 -0.00000 -0.00783 D4 3.14005 0.00000 0.00000 -0.00001 -0.00001 3.14004 D5 -0.81324 -0.00000 0.00000 -0.00000 -0.00000 -0.81324 D6 1.73350 -0.00000 0.00000 -0.00000 -0.00000 1.73350 D7 2.95449 -0.00000 0.00000 -0.00000 -0.00000 2.95449 D8 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D10 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D11 -3.13188 -0.00000 0.00000 -0.00000 -0.00000 -3.13188 D12 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D13 3.12650 0.00000 0.00000 -0.00000 -0.00000 3.12650 D14 0.00525 -0.00000 0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00505 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D17 3.13461 0.00000 0.00000 0.00000 0.00000 3.13461 D18 -3.12953 -0.00000 0.00000 0.00000 0.00000 -3.12953 D19 0.01013 0.00000 0.00000 0.00000 0.00000 0.01013 D20 -0.87099 0.00000 0.00000 -0.00000 -0.00000 -0.87099 D21 -3.02768 0.00000 0.00000 -0.00000 -0.00000 -3.02768 D22 1.18541 -0.00000 0.00000 -0.00000 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D41 2.45033 -0.00000 0.00000 -0.00001 -0.00001 2.45032 D42 -0.07522 -0.00000 0.00000 -0.00000 -0.00000 -0.07523 D43 0.10052 0.00000 0.00000 0.00000 0.00000 0.10053 D44 2.67384 -0.00000 0.00000 0.00000 0.00000 2.67384 D45 -2.36174 0.00000 0.00000 0.00000 0.00000 -2.36174 D46 0.21157 -0.00000 0.00000 0.00000 0.00000 0.21157 D47 -2.85264 0.00000 0.00000 0.00001 0.00001 -2.85263 D48 0.30340 0.00000 0.00000 0.00000 0.00000 0.30340 D49 -0.25728 0.00000 0.00000 0.00000 0.00000 -0.25728 D50 2.89875 -0.00000 0.00000 0.00000 0.00000 2.89876 D51 2.32185 0.00000 0.00000 0.00001 0.00001 2.32185 D52 -0.80530 0.00000 0.00000 0.00000 0.00000 -0.80530 D53 0.03046 0.00000 0.00000 -0.00001 -0.00001 0.03046 D54 3.04217 -0.00000 0.00000 -0.00001 -0.00001 3.04216 D55 -2.52106 0.00000 0.00000 -0.00000 -0.00000 -2.52106 D56 0.49065 -0.00000 0.00000 -0.00000 -0.00000 0.49064 D57 1.19109 -0.00000 0.00000 -0.00001 -0.00001 1.19109 D58 -2.08039 -0.00000 0.00000 -0.00001 -0.00001 -2.08039 D59 -0.21495 -0.00000 0.00000 -0.00000 -0.00000 -0.21495 D60 -2.56676 -0.00000 0.00000 -0.00000 -0.00000 -2.56676 D61 2.31333 0.00000 0.00000 0.00000 0.00000 2.31334 D62 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D63 3.13312 -0.00000 0.00000 -0.00000 -0.00000 3.13311 D64 -0.20402 -0.00000 0.00000 -0.00000 -0.00000 -0.20402 D65 -0.02306 0.00000 0.00000 0.00000 0.00000 -0.02306 D66 2.92299 0.00000 0.00000 -0.00000 -0.00000 2.92299 D67 -2.84909 -0.00000 0.00000 -0.00000 -0.00000 -2.84909 D68 0.46852 -0.00000 0.00000 -0.00000 -0.00000 0.46852 D69 0.48412 -0.00000 0.00000 -0.00000 -0.00000 0.48412 D70 -2.48146 -0.00000 0.00000 -0.00000 -0.00000 -2.48146 D71 -0.25695 0.00000 0.00000 0.00000 0.00000 -0.25695 D72 2.69625 0.00000 0.00000 0.00000 0.00000 2.69625 D73 2.76717 -0.00000 0.00000 0.00000 0.00000 2.76717 D74 -0.24004 0.00000 0.00000 0.00000 0.00000 -0.24004 D75 -0.09100 -0.00000 0.00000 -0.00002 -0.00002 -0.09102 D76 3.02348 -0.00000 0.00000 -0.00002 -0.00002 3.02346 D77 1.24801 -0.00000 0.00000 -0.00002 -0.00002 1.24800 D78 -1.92069 -0.00000 0.00000 -0.00002 -0.00002 -1.92071 D79 -2.68762 -0.00000 0.00000 -0.00002 -0.00002 -2.68763 D80 0.42686 -0.00000 0.00000 -0.00002 -0.00002 0.42684 D81 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D82 -3.13557 0.00000 0.00000 -0.00000 -0.00000 -3.13558 D83 3.13995 -0.00000 0.00000 0.00001 0.00001 3.13996 D84 -0.00095 0.00000 0.00000 0.00001 0.00001 -0.00094 D85 3.14103 0.00000 0.00000 0.00010 0.00010 3.14113 D86 -0.00058 0.00000 0.00000 0.00010 0.00010 -0.00048 D87 -0.00128 0.00000 0.00000 0.00010 0.00010 -0.00118 D88 3.14030 0.00000 0.00000 0.00010 0.00010 3.14040 D89 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D90 0.00023 -0.00000 0.00000 0.00001 0.00001 0.00024 D91 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00010 D92 -3.14135 0.00000 0.00000 0.00001 0.00001 -3.14134 D93 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D94 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00009 D95 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D96 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14122 -0.00000 0.00000 -0.00001 -0.00001 3.14121 D100 -0.00025 -0.00000 0.00000 -0.00001 -0.00001 -0.00026 D101 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D104 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00019 D105 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 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 0.000309 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-1.462675D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733205 5.276122 7.319190 2 9 0 -1.124120 7.878328 3.771798 3 9 0 3.834269 9.718499 3.961302 4 8 0 3.139151 5.677382 4.877615 5 1 0 3.376264 5.429701 3.957917 6 7 0 5.318381 7.406716 0.969499 7 7 0 4.494902 6.002084 2.518938 8 7 0 4.996978 7.113129 3.110081 9 7 0 2.017017 7.547519 8.471827 10 7 0 -0.448323 9.374273 15.437627 11 6 0 4.707976 6.228367 1.237037 12 6 0 5.478157 7.936509 2.169348 13 6 0 4.934101 7.260003 4.554929 14 6 0 3.530490 6.987233 5.059299 15 6 0 2.380850 8.044492 4.920570 16 6 0 1.044652 7.520234 4.566561 17 6 0 0.090951 8.347770 4.105445 18 6 0 0.283556 9.778289 4.193643 19 6 0 1.559021 10.217550 4.182532 20 6 0 2.589642 9.395841 4.384414 21 6 0 3.039697 7.615076 6.291400 22 6 0 2.290599 6.927850 7.363298 23 6 0 1.090181 5.482068 8.895649 24 6 0 1.333281 6.743644 9.357387 25 6 0 0.942624 7.293543 10.668643 26 6 0 0.246589 6.522459 11.606401 27 6 0 -0.113281 7.052167 12.832549 28 6 0 0.221013 8.374221 13.142799 29 6 0 0.916063 9.154795 12.215162 30 6 0 1.270805 8.614327 10.991122 31 6 0 -0.149423 8.927595 14.412443 32 1 0 4.413021 5.519295 0.476845 33 1 0 5.925073 8.892348 2.399130 34 1 0 0.837716 6.466670 4.694939 35 1 0 -0.579301 10.398536 4.430177 36 1 0 3.646779 8.420232 6.691240 37 1 0 0.580648 4.667207 9.387351 38 1 0 -0.020326 5.496217 11.383053 39 1 0 -0.652276 6.446730 13.551834 40 1 0 1.174983 10.179363 12.455897 41 1 0 1.809132 9.212588 10.267153 42 1 0 5.278849 8.256574 4.810875 43 1 0 5.595437 6.522450 5.016081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245930 0.000000 3 F 5.951857 5.292236 0.000000 4 O 2.845871 4.923664 4.201601 0.000000 5 H 3.744514 5.126780 4.313186 0.981536 0.000000 6 N 7.596808 7.041386 4.061750 4.797188 4.075666 7 N 5.585374 6.055028 4.040866 2.739863 1.910402 8 N 5.634129 6.204131 2.977318 2.938889 2.485855 9 N 2.562883 5.662725 5.325448 4.204160 5.167987 10 N 9.352161 11.780752 12.254188 11.749503 12.726777 11 C 6.837296 6.569682 4.512871 4.002325 3.132813 12 C 6.900956 6.794210 3.014789 4.231939 3.728407 13 C 4.671472 6.139842 2.757939 2.414676 2.476548 14 C 3.356373 4.910917 2.959340 1.379081 1.913828 15 C 3.719771 3.692168 2.415558 2.485975 2.958831 16 C 3.617612 2.337402 3.602870 2.807095 3.190171 17 C 4.739217 1.344653 3.988999 4.125377 4.396609 18 C 5.669218 2.401948 3.558809 5.043775 5.341407 19 C 5.855483 3.583282 2.339818 4.857270 5.126044 20 C 5.130154 4.058346 1.353599 3.791061 4.065827 21 C 2.869491 4.873917 3.238070 2.400695 3.214698 22 C 1.743800 5.046047 4.663071 2.909009 3.875531 23 C 1.714968 6.074458 7.058694 4.514535 5.441518 24 C 2.543188 6.206861 6.649995 4.946356 5.920684 25 C 3.989215 7.223564 7.696132 6.400993 7.377692 26 C 4.705695 8.068348 9.029600 7.372763 8.335964 27 C 6.079554 9.154319 10.069335 8.703409 9.673077 28 C 6.767523 9.480030 9.958042 9.170701 10.148294 29 C 6.299394 8.779642 8.772679 8.418677 9.386746 30 C 4.984026 7.641727 7.563658 7.035008 8.002548 31 C 8.197059 10.736588 11.212568 10.596770 11.574232 32 H 7.352430 6.861609 5.487231 4.584158 3.633284 33 H 7.406473 7.252832 2.737584 4.923439 4.573420 34 H 3.017615 2.587232 4.482404 2.439866 2.839495 35 H 6.319273 2.661154 4.490200 6.026307 6.368583 36 H 3.733833 5.619455 3.028731 3.327183 4.060481 37 H 2.444679 6.689692 8.095901 5.282434 6.154317 38 H 4.431511 8.051336 9.368455 7.234351 8.165408 39 H 6.775448 9.895515 11.082052 9.497836 10.454985 40 H 7.123141 9.273306 8.913043 9.030844 9.981011 41 H 4.918538 7.250783 6.642356 6.581318 7.521476 42 H 5.267478 6.497750 2.223918 3.351864 3.512631 43 H 4.666314 6.967001 3.798553 2.601280 2.690454 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197790 6.630624 6.149568 0.000000 10 N 15.698818 14.237263 13.665009 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830940 15.431815 12 C 1.321305 2.197955 1.339576 7.200836 14.602655 13 C 3.608948 2.433211 1.453655 4.892252 12.323706 14 C 4.483190 2.890337 2.442517 3.774900 11.368315 15 C 4.964555 3.795851 3.315031 3.604273 10.971829 16 C 5.587173 4.289728 4.231779 4.024593 11.128635 17 C 6.168125 5.235841 5.155986 4.838949 11.391350 18 C 6.431868 5.899135 5.522094 5.126800 11.275019 19 C 5.688336 5.399732 4.754696 5.073153 11.463756 20 C 4.802529 4.315972 3.553867 4.522294 11.463124 21 C 5.792965 4.353255 3.768779 2.409295 9.945578 22 C 7.090660 5.402205 5.044668 1.299105 8.870257 23 C 9.187263 7.247412 7.169116 2.303202 7.766191 24 C 9.310067 7.570346 7.251760 1.377652 6.860295 25 C 10.641120 8.983553 8.579172 2.458622 5.385850 26 C 11.817304 10.044946 9.752054 3.743090 4.826389 27 C 13.052227 11.344981 10.983846 4.878467 3.505832 28 C 13.232856 11.694426 11.182828 5.072184 2.591206 29 C 12.202505 10.805759 10.184536 4.219951 3.506280 30 C 10.875391 9.433796 8.845834 2.835799 4.827455 31 C 14.591871 13.099001 12.550742 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589195 16.196250 33 H 2.149191 3.226975 2.128950 7.345687 14.520841 34 H 5.902453 4.280868 4.497682 4.101692 11.203276 35 H 7.463909 6.980628 6.605410 5.586063 11.055777 36 H 6.046469 4.896412 4.044287 2.566757 9.704604 37 H 10.040481 8.017379 8.055472 3.346273 7.734409 38 H 11.857230 9.960708 9.809679 4.102906 5.626906 39 H 13.960139 12.182608 11.890684 5.843229 3.488311 40 H 12.521687 11.278948 10.552427 4.848549 3.489127 41 H 10.100613 8.806562 8.111336 2.457410 5.644116 42 H 3.934462 3.309119 2.068724 4.954279 12.123432 43 H 4.151327 2.778072 2.083241 5.079177 12.380168 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070877 3.611973 1.516218 0.000000 15 C 4.720407 4.144175 2.695960 1.568029 0.000000 16 C 5.116111 5.057260 3.898162 2.589647 1.478376 17 C 5.834086 5.739303 4.984112 3.819859 2.449499 18 C 6.396793 5.871439 5.300929 4.368287 2.816579 19 C 5.874133 4.961419 4.502991 3.884631 2.437680 20 C 4.942289 3.921694 3.176062 2.672463 1.468741 21 C 5.500246 4.800075 2.594257 1.467357 1.580396 22 C 6.622996 6.176977 3.871094 2.617111 2.687370 23 C 8.502926 8.397722 6.064538 4.789385 4.902356 24 C 8.808755 8.382769 6.024626 4.833282 4.740775 25 C 10.211154 9.655178 7.301404 6.185111 5.972667 26 C 11.292218 10.882408 8.499411 7.339248 7.181365 27 C 12.584875 12.072701 9.697332 8.585144 8.354928 28 C 12.902895 12.175623 9.859320 8.844170 8.507566 29 C 11.977555 11.100238 8.855169 7.920853 7.522596 30 C 10.613629 9.797190 7.528513 6.552872 6.197460 31 C 14.299352 13.510931 11.215776 10.236603 9.862951 32 H 1.080589 3.137197 4.464567 4.892095 5.500275 33 H 3.150964 1.079889 2.879938 4.054626 4.431482 34 H 5.195458 5.483860 4.174847 2.766726 2.218490 35 H 7.452634 6.918505 6.345356 5.378026 3.813726 36 H 5.973168 4.902595 2.750845 2.174911 2.208852 37 H 9.268208 9.315229 7.001960 5.728535 5.882085 38 H 11.217599 11.003667 8.618617 7.404139 7.350037 39 H 13.432580 13.013940 10.621361 9.482131 9.287164 40 H 12.407869 11.373688 9.223823 8.393316 7.924200 41 H 9.942428 8.981345 6.797611 5.919207 5.502477 42 H 4.148715 2.668301 1.085132 2.174787 2.907818 43 H 3.892974 3.180756 1.092709 2.117050 3.557992 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638990 3.743039 4.083673 3.662321 2.647691 22 C 3.118500 4.179501 4.711681 4.634071 3.879969 23 C 4.785102 5.670693 6.420048 6.697617 6.157698 24 C 4.861935 5.630230 6.080727 6.236834 5.774344 25 C 6.107143 6.701664 6.966631 7.141386 6.828166 26 C 7.154846 7.721420 8.096344 8.395833 8.118086 27 C 8.359812 8.825114 9.067520 9.361573 9.174399 28 C 8.657918 9.038329 9.058847 9.245243 9.130357 29 C 7.822367 8.191435 8.070537 8.128098 8.011216 30 C 6.520979 6.991112 6.966720 7.000735 6.782233 31 C 10.017378 10.326092 10.263285 10.451499 10.405916 32 H 5.663518 6.312472 7.000435 6.629558 5.798398 33 H 5.513525 6.102873 5.985974 4.898887 3.914072 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477833 4.397215 4.403814 3.725950 2.718602 37 H 5.620950 6.456382 7.292875 7.671614 7.171152 38 H 7.189950 7.817116 8.373535 8.754017 8.426146 39 H 9.206905 9.664398 9.977515 10.338894 10.161145 40 H 8.326438 8.617418 8.319876 8.282361 8.231889 41 H 5.995435 6.454974 6.287680 6.172124 5.937120 42 H 4.304684 5.236433 5.258283 4.251748 2.951548 43 H 4.680522 5.870300 6.284343 5.535452 4.205971 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615456 2.219634 1.365238 0.000000 25 C 4.864293 3.588324 2.539040 1.474583 0.000000 26 C 6.102827 4.727181 3.023614 2.507566 1.399438 27 C 7.283184 5.975517 4.405987 3.776835 2.419854 28 C 7.447346 6.306965 5.211362 4.269107 2.794645 29 C 6.478542 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331458 7.342475 9.050906 9.478810 10.911661 33 H 5.010647 6.458454 8.786976 8.609229 9.786001 34 H 2.952328 3.073060 4.321937 4.696884 6.031572 35 H 4.930410 5.374494 6.848304 6.426010 7.132719 36 H 1.084756 2.125580 4.475312 3.907884 4.939798 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306998 4.852666 2.724078 2.737087 2.160564 39 H 8.228584 6.869495 5.064266 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629253 3.402385 41 H 4.457908 3.726152 4.039145 2.673909 2.143539 42 H 2.759941 4.148495 6.475199 6.207031 7.351443 43 H 3.058117 4.073787 6.035792 6.087844 7.361705 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421107 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717609 32 H 11.926127 13.247661 13.643677 12.776293 11.401875 33 H 11.074087 12.194434 12.175023 11.023318 9.775573 34 H 6.936920 8.213885 8.682478 7.986608 6.666477 35 H 8.197820 9.056225 8.980431 8.024275 7.046438 36 H 6.270697 7.329757 7.304835 6.205651 4.916494 37 H 2.911656 4.247230 5.289110 5.314835 4.316035 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631916 9.740273 9.747641 8.640843 7.374812 43 H 8.487786 9.693670 9.917512 8.980676 7.666780 31 32 33 34 35 31 C 0.000000 32 H 15.054344 0.000000 33 H 13.461814 4.166409 0.000000 34 H 10.072759 5.610048 6.085708 0.000000 35 H 10.099212 8.022413 6.978584 4.187793 0.000000 36 H 8.618906 6.900816 4.882185 3.961370 5.185156 37 H 6.628383 9.737055 9.759607 5.032185 7.665976 38 H 4.579107 11.772870 11.295678 6.812406 8.525706 39 H 2.673611 14.052498 13.176698 8.981373 9.941162 40 H 2.673770 13.255142 11.196353 8.609896 8.218133 41 H 4.593537 10.782893 8.885343 6.287550 6.417271 42 H 11.050181 5.198670 2.576495 4.789661 6.249068 43 H 11.272966 4.796779 3.545914 4.768873 7.314009 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634050 2.243046 0.000000 39 H 8.333326 4.693583 2.450805 0.000000 40 H 6.514260 6.336645 4.950920 4.297965 0.000000 41 H 4.097796 4.789959 4.289936 4.949507 2.475358 42 H 2.495237 7.476682 8.882249 10.717189 8.887361 43 H 3.194527 6.906377 8.551508 10.578220 9.394908 41 42 43 41 H 0.000000 42 H 6.536350 0.000000 43 H 7.010471 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202181 0.0637651 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4145497284 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000085 0.000060 -0.000041 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 581. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2405 1960. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 581. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3035 2891. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000973 0.000000113 -0.000000492 2 9 0.000000616 0.000001935 -0.000000467 3 9 0.000001318 -0.000000127 0.000000686 4 8 -0.000000431 0.000000037 -0.000000245 5 1 -0.000000389 0.000000030 -0.000000223 6 7 0.000000873 -0.000000131 0.000000502 7 7 0.000000061 -0.000000104 0.000000100 8 7 0.000000436 -0.000000421 0.000000401 9 7 -0.000000289 -0.000000251 -0.000000104 10 7 -0.000000662 -0.000000549 -0.000000056 11 6 0.000000383 0.000000081 0.000000125 12 6 0.000000888 -0.000000436 0.000000536 13 6 0.000000260 -0.000000630 0.000000372 14 6 -0.000000013 -0.000000352 0.000000107 15 6 0.000000558 0.000000492 0.000000197 16 6 0.000000343 0.000000896 -0.000000216 17 6 0.000000782 0.000001283 -0.000000167 18 6 0.000001346 0.000001340 0.000000089 19 6 0.000001575 0.000000702 0.000000434 20 6 0.000001041 0.000000279 0.000000348 21 6 0.000000057 -0.000000173 0.000000049 22 6 -0.000000246 -0.000000134 -0.000000046 23 6 -0.000001131 0.000000010 -0.000000536 24 6 -0.000000761 -0.000000136 -0.000000298 25 6 -0.000000729 -0.000000234 -0.000000246 26 6 -0.000001158 -0.000000125 -0.000000497 27 6 -0.000001180 -0.000000264 -0.000000484 28 6 -0.000000666 -0.000000395 -0.000000193 29 6 -0.000000190 -0.000000505 0.000000066 30 6 -0.000000248 -0.000000405 0.000000056 31 6 -0.000000681 -0.000000521 -0.000000090 32 1 0.000000186 0.000000331 -0.000000024 33 1 0.000001247 -0.000000659 0.000000855 34 1 -0.000000104 0.000000959 -0.000000421 35 1 0.000001499 0.000001575 0.000000118 36 1 0.000000350 -0.000000566 0.000000418 37 1 -0.000001587 0.000000165 -0.000000813 38 1 -0.000001575 0.000000040 -0.000000751 39 1 -0.000001540 -0.000000124 -0.000000668 40 1 0.000000150 -0.000000656 0.000000342 41 1 0.000000118 -0.000000507 0.000000263 42 1 0.000000607 -0.000000845 0.000000621 43 1 -0.000000140 -0.000001017 0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001935 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000023 Search for a local minimum. Step number 43 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 43 DE= -2.09D-11 DEPred=-1.46D-11 R= 1.43D+00 Trust test= 1.43D+00 RLast= 2.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00057 0.00180 0.00244 0.00316 0.00950 Eigenvalues --- 0.01218 0.01516 0.01538 0.01564 0.01814 Eigenvalues --- 0.01857 0.01919 0.01990 0.02048 0.02109 Eigenvalues --- 0.02126 0.02152 0.02171 0.02186 0.02215 Eigenvalues --- 0.02224 0.02234 0.02247 0.02257 0.02398 Eigenvalues --- 0.02458 0.02511 0.02535 0.02596 0.02638 Eigenvalues --- 0.02810 0.03623 0.04197 0.05265 0.05534 Eigenvalues --- 0.05704 0.05840 0.06337 0.06601 0.07482 Eigenvalues --- 0.07824 0.08484 0.09161 0.10065 0.12529 Eigenvalues --- 0.13021 0.14442 0.15749 0.15878 0.15942 Eigenvalues --- 0.15995 0.16002 0.16004 0.16014 0.16120 Eigenvalues --- 0.16520 0.17783 0.19712 0.20494 0.21303 Eigenvalues --- 0.21993 0.22373 0.22900 0.22952 0.23975 Eigenvalues --- 0.24123 0.24288 0.24375 0.24555 0.24988 Eigenvalues --- 0.25108 0.25829 0.25990 0.26774 0.27733 Eigenvalues --- 0.29266 0.29909 0.30705 0.31909 0.32355 Eigenvalues --- 0.33249 0.34080 0.34421 0.35008 0.35075 Eigenvalues --- 0.35265 0.35333 0.35376 0.35440 0.35472 Eigenvalues --- 0.35480 0.35627 0.35692 0.35840 0.35907 Eigenvalues --- 0.35996 0.36245 0.36774 0.40452 0.42198 Eigenvalues --- 0.42753 0.43510 0.44086 0.46034 0.46434 Eigenvalues --- 0.46950 0.47956 0.48278 0.49306 0.49755 Eigenvalues --- 0.50843 0.51717 0.52013 0.52859 0.53866 Eigenvalues --- 0.54553 0.56469 0.56913 0.58983 0.60905 Eigenvalues --- 0.65048 0.67505 1.34308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.00897107D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58681 0.41319 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002248 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 -0.00000 0.00000 0.00000 3.24082 R3 2.54103 -0.00000 0.00000 -0.00000 0.00000 2.54103 R4 2.55793 -0.00000 -0.00000 0.00000 0.00000 2.55793 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 0.00000 -0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 -0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 -0.00000 0.00000 -0.00000 0.00000 2.56053 R10 2.49263 0.00000 -0.00000 0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 -0.00000 0.00000 -0.00000 2.45495 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 0.00000 -0.00000 0.00000 0.00000 2.18741 R16 2.04202 -0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96314 0.00000 -0.00000 0.00000 0.00000 2.96315 R22 2.77290 0.00000 0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 -0.00000 0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 -0.00000 0.00000 -0.00000 -0.00000 2.77552 R25 2.98652 -0.00000 -0.00000 -0.00000 -0.00000 2.98652 R26 2.54025 -0.00000 -0.00000 0.00000 -0.00000 2.54025 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 0.00000 0.00000 -0.00000 0.00000 2.73277 R29 2.54930 -0.00000 -0.00000 0.00000 0.00000 2.54930 R30 2.05727 0.00000 0.00000 0.00000 0.00000 2.05727 R31 2.51989 -0.00000 -0.00000 0.00000 -0.00000 2.51989 R32 2.79168 0.00000 -0.00000 0.00000 0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 0.00000 -0.00000 0.00000 -0.00000 2.64456 R38 2.64303 0.00000 -0.00000 0.00000 0.00000 2.64303 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 0.00000 -0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 -0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 -0.00000 0.00000 0.00000 2.70926 R45 2.61590 -0.00000 -0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 -0.00000 -0.00000 0.00000 0.00000 1.79679 A4 1.79617 -0.00000 0.00000 -0.00000 0.00000 1.79617 A5 1.90787 -0.00000 -0.00000 0.00000 -0.00000 1.90787 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 -0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 0.00000 -0.00000 0.00000 1.95486 A9 1.99788 0.00000 0.00000 -0.00000 0.00000 1.99788 A10 2.15941 0.00000 -0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 0.00000 0.00000 -0.00000 0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 -0.00000 0.00000 -0.00000 0.00000 1.93104 A16 1.88966 0.00000 -0.00000 0.00000 0.00000 1.88966 A17 1.90191 0.00000 -0.00000 0.00000 0.00000 1.90191 A18 1.96153 0.00000 -0.00000 0.00000 0.00000 1.96153 A19 1.87388 0.00000 0.00000 -0.00000 -0.00000 1.87388 A20 1.90505 -0.00000 -0.00000 0.00000 0.00000 1.90505 A21 1.97114 -0.00000 0.00000 -0.00000 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-2.52106 0.00000 0.00000 -0.00000 -0.00000 -2.52106 D56 0.49064 0.00000 0.00000 -0.00000 -0.00000 0.49064 D57 1.19109 0.00000 0.00000 -0.00001 -0.00000 1.19108 D58 -2.08039 0.00000 0.00000 -0.00000 -0.00000 -2.08040 D59 -0.21495 0.00000 0.00000 -0.00000 -0.00000 -0.21495 D60 -2.56676 0.00000 0.00000 -0.00000 -0.00000 -2.56676 D61 2.31334 0.00000 -0.00000 0.00000 0.00000 2.31334 D62 -0.03847 0.00000 -0.00000 0.00000 0.00000 -0.03847 D63 3.13311 0.00000 0.00000 -0.00000 0.00000 3.13311 D64 -0.20402 0.00000 0.00000 -0.00000 -0.00000 -0.20402 D65 -0.02306 0.00000 -0.00000 -0.00000 -0.00000 -0.02306 D66 2.92299 -0.00000 0.00000 -0.00000 -0.00000 2.92299 D67 -2.84909 -0.00000 0.00000 -0.00000 -0.00000 -2.84909 D68 0.46852 0.00000 0.00000 -0.00000 -0.00000 0.46852 D69 0.48412 -0.00000 0.00000 -0.00000 -0.00000 0.48412 D70 -2.48146 0.00000 0.00000 -0.00000 0.00000 -2.48146 D71 -0.25695 -0.00000 -0.00000 0.00000 0.00000 -0.25695 D72 2.69625 -0.00000 -0.00000 0.00000 -0.00000 2.69625 D73 2.76717 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-0.00000 -0.00000 -0.00000 0.00009 D92 -3.14134 -0.00000 -0.00000 -0.00000 -0.00001 -3.14135 D93 -3.14143 -0.00000 0.00000 -0.00000 0.00000 -3.14143 D94 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D95 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14121 0.00000 0.00000 0.00000 0.00000 3.14122 D100 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00025 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D103 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 0.00000 0.00000 -0.00000 0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 -0.00000 0.00000 -0.00000 3.14148 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 0.000129 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-6.236690D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733232 5.276115 7.319200 2 9 0 -1.124123 7.878313 3.771814 3 9 0 3.834261 9.718501 3.961298 4 8 0 3.139159 5.677383 4.877616 5 1 0 3.376270 5.429701 3.957918 6 7 0 5.318371 7.406721 0.969492 7 7 0 4.494901 6.002087 2.518935 8 7 0 4.996976 7.113135 3.110075 9 7 0 2.017022 7.547520 8.471828 10 7 0 -0.448339 9.374278 15.437619 11 6 0 4.707970 6.228370 1.237033 12 6 0 5.478149 7.936516 2.169341 13 6 0 4.934102 7.260010 4.554924 14 6 0 3.530494 6.987235 5.059299 15 6 0 2.380851 8.044491 4.920573 16 6 0 1.044652 7.520228 4.566570 17 6 0 0.090947 8.347759 4.105456 18 6 0 0.283548 9.778279 4.193650 19 6 0 1.559012 10.217545 4.182534 20 6 0 2.589636 9.395839 4.384414 21 6 0 3.039703 7.615077 6.291401 22 6 0 2.290610 6.927848 7.363302 23 6 0 1.090204 5.482062 8.895657 24 6 0 1.333291 6.743643 9.357389 25 6 0 0.942627 7.293544 10.668642 26 6 0 0.246554 6.522473 11.606384 27 6 0 -0.113320 7.052182 12.832530 28 6 0 0.221006 8.374224 13.142795 29 6 0 0.916092 9.154786 12.215174 30 6 0 1.270838 8.614317 10.991135 31 6 0 -0.149434 8.927599 14.412436 32 1 0 4.413015 5.519297 0.476843 33 1 0 5.925063 8.892355 2.399120 34 1 0 0.837720 6.466663 4.694952 35 1 0 -0.579310 10.398524 4.430186 36 1 0 3.646784 8.420234 6.691238 37 1 0 0.580681 4.667197 9.387363 38 1 0 -0.020389 5.496241 11.383022 39 1 0 -0.652344 6.446755 13.551801 40 1 0 1.175036 10.179345 12.455920 41 1 0 1.809192 9.212567 10.267179 42 1 0 5.278848 8.256581 4.810868 43 1 0 5.595443 6.522459 5.016074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245938 0.000000 3 F 5.951858 5.292236 0.000000 4 O 2.845870 4.923664 4.201600 0.000000 5 H 3.744513 5.126781 4.313186 0.981536 0.000000 6 N 7.596807 7.041387 4.061749 4.797187 4.075665 7 N 5.585373 6.055028 4.040864 2.739862 1.910401 8 N 5.634127 6.204131 2.977317 2.938889 2.485854 9 N 2.562883 5.662715 5.325448 4.204160 5.167988 10 N 9.352161 11.780730 12.254187 11.749504 12.726777 11 C 6.837295 6.569683 4.512870 4.002324 3.132812 12 C 6.900955 6.794211 3.014788 4.231939 3.728407 13 C 4.671469 6.139842 2.757938 2.414676 2.476547 14 C 3.356372 4.910916 2.959340 1.379081 1.913828 15 C 3.719774 3.692168 2.415558 2.485976 2.958833 16 C 3.617617 2.337402 3.602870 2.807095 3.190173 17 C 4.739224 1.344653 3.988999 4.125377 4.396610 18 C 5.669226 2.401948 3.558809 5.043775 5.341407 19 C 5.855489 3.583282 2.339818 4.857270 5.126044 20 C 5.130158 4.058346 1.353599 3.791061 4.065827 21 C 2.869491 4.873916 3.238070 2.400695 3.214699 22 C 1.743800 5.046045 4.663071 2.909009 3.875531 23 C 1.714968 6.074457 7.058694 4.514534 5.441517 24 C 2.543188 6.206852 6.649995 4.946356 5.920684 25 C 3.989215 7.223548 7.696131 6.400993 7.377693 26 C 4.705695 8.068305 9.029594 7.372764 8.335965 27 C 6.079554 9.154277 10.069330 8.703410 9.673078 28 C 6.767523 9.480010 9.958041 9.170701 10.148295 29 C 6.299394 8.779646 8.772682 8.418677 9.386747 30 C 4.984026 7.641737 7.563662 7.035007 8.002548 31 C 8.197059 10.736567 11.212567 10.596771 11.574232 32 H 7.352429 6.861610 5.487230 4.584157 3.633283 33 H 7.406471 7.252833 2.737584 4.923439 4.573420 34 H 3.017619 2.587232 4.482404 2.439866 2.839497 35 H 6.319282 2.661154 4.490200 6.026307 6.368584 36 H 3.733832 5.619455 3.028732 3.327183 4.060481 37 H 2.444679 6.689694 8.095902 5.282433 6.154316 38 H 4.431512 8.051272 9.368447 7.234353 8.165409 39 H 6.775448 9.895457 11.082044 9.497838 10.454986 40 H 7.123141 9.273326 8.913050 9.030844 9.981012 41 H 4.918537 7.250817 6.642365 6.581317 7.521475 42 H 5.267475 6.497750 2.223918 3.351864 3.512631 43 H 4.666308 6.967000 3.798552 2.601280 2.690454 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197790 6.630624 6.149569 0.000000 10 N 15.698819 14.237264 13.665012 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431814 12 C 1.321305 2.197955 1.339576 7.200837 14.602658 13 C 3.608948 2.433211 1.453655 4.892254 12.323711 14 C 4.483190 2.890336 2.442518 3.774900 11.368316 15 C 4.964556 3.795851 3.315032 3.604269 10.971823 16 C 5.587175 4.289729 4.231780 4.024585 11.128622 17 C 6.168126 5.235842 5.155986 4.838941 11.391334 18 C 6.431867 5.899135 5.522094 5.126794 11.275004 19 C 5.688334 5.399731 4.754695 5.073149 11.463747 20 C 4.802529 4.315971 3.553866 4.522291 11.463118 21 C 5.792965 4.353255 3.768779 2.409295 9.945579 22 C 7.090659 5.402205 5.044668 1.299105 8.870257 23 C 9.187262 7.247411 7.169115 2.303202 7.766191 24 C 9.310067 7.570346 7.251761 1.377653 6.860295 25 C 10.641120 8.983553 8.579173 2.458622 5.385850 26 C 11.817304 10.044947 9.752058 3.743090 4.826389 27 C 13.052227 11.344983 10.983850 4.878467 3.505832 28 C 13.232856 11.694426 11.182830 5.072184 2.591206 29 C 12.202505 10.805759 10.184536 4.219951 3.506280 30 C 10.875391 9.433796 8.845833 2.835799 4.827455 31 C 14.591871 13.099001 12.550744 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589194 16.196248 33 H 2.149191 3.226975 2.128950 7.345688 14.520845 34 H 5.902456 4.280870 4.497684 4.101682 11.203262 35 H 7.463908 6.980627 6.605410 5.586057 11.055759 36 H 6.046469 4.896412 4.044287 2.566759 9.704607 37 H 10.040480 8.017378 8.055471 3.346273 7.734409 38 H 11.857229 9.960711 9.809686 4.102906 5.626906 39 H 13.960138 12.182610 11.890690 5.843229 3.488312 40 H 12.521689 11.278947 10.552425 4.848549 3.489127 41 H 10.100613 8.806560 8.111332 2.457409 5.644116 42 H 3.934462 3.309119 2.068724 4.954281 12.123438 43 H 4.151327 2.778072 2.083241 5.079181 12.380176 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070877 3.611973 1.516218 0.000000 15 C 4.720408 4.144176 2.695961 1.568029 0.000000 16 C 5.116113 5.057261 3.898162 2.589647 1.478376 17 C 5.834086 5.739303 4.984112 3.819859 2.449499 18 C 6.396792 5.871439 5.300929 4.368287 2.816579 19 C 5.874132 4.961419 4.502990 3.884631 2.437680 20 C 4.942288 3.921694 3.176061 2.672463 1.468741 21 C 5.500245 4.800075 2.594257 1.467357 1.580396 22 C 6.622995 6.176977 3.871093 2.617110 2.687370 23 C 8.502925 8.397722 6.064537 4.789384 4.902356 24 C 8.808754 8.382770 6.024628 4.833282 4.740772 25 C 10.211153 9.655179 7.301407 6.185112 5.972663 26 C 11.292217 10.882411 8.499420 7.339249 7.181352 27 C 12.584874 12.072704 9.697341 8.585145 8.354916 28 C 12.902895 12.175625 9.859324 8.844171 8.507560 29 C 11.977555 11.100239 8.855168 7.920853 7.522597 30 C 10.613629 9.797190 7.528510 6.552871 6.197463 31 C 14.299352 13.510934 11.215781 10.236604 9.862945 32 H 1.080589 3.137197 4.464567 4.892094 5.500276 33 H 3.150964 1.079889 2.879938 4.054626 4.431483 34 H 5.195461 5.483863 4.174847 2.766726 2.218489 35 H 7.452633 6.918505 6.345356 5.378026 3.813726 36 H 5.973168 4.902595 2.750845 2.174911 2.208852 37 H 9.268207 9.315228 7.001958 5.728535 5.882085 38 H 11.217597 11.003671 8.618630 7.404141 7.350018 39 H 13.432579 13.013944 10.621373 9.482133 9.287148 40 H 12.407870 11.373688 9.223818 8.393316 7.924206 41 H 9.942428 8.981343 6.797602 5.919206 5.502489 42 H 4.148715 2.668301 1.085132 2.174787 2.907818 43 H 3.892974 3.180756 1.092709 2.117050 3.557992 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743039 4.083674 3.662322 2.647692 22 C 3.118498 4.179500 4.711682 4.634072 3.879970 23 C 4.785100 5.670693 6.420050 6.697619 6.157699 24 C 4.861928 5.630223 6.080722 6.236832 5.774342 25 C 6.107133 6.701652 6.966622 7.141380 6.828162 26 C 7.154820 7.721386 8.096312 8.395811 8.118073 27 C 8.359788 8.825082 9.067489 9.361552 9.174386 28 C 8.657906 9.038313 9.058834 9.245235 9.130352 29 C 7.822368 8.191439 8.070545 8.128106 8.011220 30 C 6.520984 6.991121 6.966732 7.000746 6.782239 31 C 10.017366 10.326076 10.263271 10.451490 10.405911 32 H 5.663520 6.312472 7.000434 6.629556 5.798397 33 H 5.513527 6.102874 5.985974 4.898887 3.914073 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477832 4.397215 4.403815 3.725952 2.718604 37 H 5.620952 6.456386 7.292880 7.671619 7.171154 38 H 7.189913 7.817066 8.373488 8.753984 8.426126 39 H 9.206873 9.664354 9.977472 10.338864 10.161127 40 H 8.326448 8.617436 8.319898 8.282379 8.231900 41 H 5.995455 6.455005 6.287716 6.172153 5.937137 42 H 4.304684 5.236433 5.258283 4.251748 2.951548 43 H 4.680522 5.870300 6.284343 5.535452 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615456 2.219634 1.365238 0.000000 25 C 4.864294 3.588323 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975517 4.405987 3.776835 2.419854 28 C 7.447346 6.306965 5.211362 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331458 7.342474 9.050905 9.478809 10.911659 33 H 5.010647 6.458454 8.786976 8.609230 9.786003 34 H 2.952326 3.073056 4.321934 4.696874 6.031560 35 H 4.930412 5.374496 6.848307 6.426004 7.132708 36 H 1.084756 2.125580 4.475312 3.907886 4.939801 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228584 6.869495 5.064266 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457908 3.726152 4.039145 2.673909 2.143539 42 H 2.759941 4.148495 6.475199 6.207033 7.351446 43 H 3.058116 4.073786 6.035790 6.087846 7.361711 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717609 32 H 11.926124 13.247658 13.643675 12.776293 11.401875 33 H 11.074091 12.194439 12.175026 11.023319 9.775573 34 H 6.936893 8.213860 8.682464 7.986607 6.666479 35 H 8.197783 9.056188 8.980415 8.024285 7.046453 36 H 6.270703 7.329762 7.304838 6.205651 4.916493 37 H 2.911656 4.247230 5.289110 5.314834 4.316035 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631926 9.740283 9.747646 8.640842 7.374810 43 H 8.487802 9.693687 9.917519 8.980673 7.666774 31 32 33 34 35 31 C 0.000000 32 H 15.054342 0.000000 33 H 13.461817 4.166409 0.000000 34 H 10.072745 5.610051 6.085711 0.000000 35 H 10.099195 8.022412 6.978584 4.187793 0.000000 36 H 8.618909 6.900816 4.882185 3.961368 5.185158 37 H 6.628383 9.737054 9.759606 5.032183 7.665983 38 H 4.579107 11.772864 11.295684 6.812368 8.525649 39 H 2.673611 14.052493 13.176704 8.981340 9.941110 40 H 2.673770 13.255144 11.196353 8.609902 8.218161 41 H 4.593537 10.782894 8.885340 6.287564 6.417314 42 H 11.050187 5.198670 2.576495 4.789661 6.249068 43 H 11.272973 4.796779 3.545914 4.768874 7.314009 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634058 2.243046 0.000000 39 H 8.333333 4.693583 2.450805 0.000000 40 H 6.514258 6.336645 4.950920 4.297965 0.000000 41 H 4.097790 4.789959 4.289936 4.949507 2.475358 42 H 2.495237 7.476681 8.882263 10.717202 8.887357 43 H 3.194526 6.906374 8.551533 10.578242 9.394898 41 42 43 41 H 0.000000 42 H 6.536341 0.000000 43 H 7.010455 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202184 0.0637651 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4147202810 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000037 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2754 146. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1162 218. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000986 0.000000137 -0.000000503 2 9 0.000000725 0.000001951 -0.000000437 3 9 0.000001220 -0.000000147 0.000000704 4 8 -0.000000445 0.000000030 -0.000000206 5 1 -0.000000396 0.000000067 -0.000000218 6 7 0.000000863 -0.000000161 0.000000464 7 7 0.000000074 -0.000000083 0.000000069 8 7 0.000000410 -0.000000436 0.000000401 9 7 -0.000000224 -0.000000216 -0.000000086 10 7 -0.000000664 -0.000000559 -0.000000046 11 6 0.000000373 0.000000080 0.000000137 12 6 0.000000902 -0.000000437 0.000000578 13 6 0.000000211 -0.000000664 0.000000393 14 6 0.000000069 -0.000000209 0.000000099 15 6 0.000000633 0.000000346 0.000000137 16 6 0.000000298 0.000000900 -0.000000219 17 6 0.000000577 0.000001414 -0.000000244 18 6 0.000001283 0.000001210 0.000000114 19 6 0.000001528 0.000000755 0.000000428 20 6 0.000001244 0.000000350 0.000000383 21 6 0.000000108 -0.000000266 0.000000172 22 6 -0.000000344 -0.000000147 -0.000000134 23 6 -0.000001177 0.000000021 -0.000000597 24 6 -0.000000752 -0.000000167 -0.000000265 25 6 -0.000000710 -0.000000215 -0.000000258 26 6 -0.000001204 -0.000000143 -0.000000460 27 6 -0.000001132 -0.000000086 -0.000000419 28 6 -0.000000699 -0.000000381 -0.000000109 29 6 -0.000000300 -0.000000577 0.000000189 30 6 -0.000000242 -0.000000371 0.000000081 31 6 -0.000000604 -0.000000592 -0.000000313 32 1 0.000000199 0.000000324 -0.000000030 33 1 0.000001252 -0.000000638 0.000000856 34 1 -0.000000102 0.000000898 -0.000000420 35 1 0.000001536 0.000001572 0.000000098 36 1 0.000000367 -0.000000555 0.000000395 37 1 -0.000001578 0.000000161 -0.000000804 38 1 -0.000001537 0.000000002 -0.000000750 39 1 -0.000001492 -0.000000144 -0.000000680 40 1 0.000000132 -0.000000666 0.000000309 41 1 0.000000102 -0.000000487 0.000000228 42 1 0.000000604 -0.000000854 0.000000622 43 1 -0.000000123 -0.000001017 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001951 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000032 Search for a local minimum. Step number 44 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 44 DE= 3.82D-11 DEPred=-6.24D-12 R=-6.12D+00 Trust test=-6.12D+00 RLast= 8.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00029 0.00197 0.00229 0.00346 0.00967 Eigenvalues --- 0.01210 0.01515 0.01541 0.01601 0.01815 Eigenvalues --- 0.01858 0.01921 0.01982 0.02045 0.02108 Eigenvalues --- 0.02124 0.02164 0.02172 0.02188 0.02215 Eigenvalues --- 0.02223 0.02234 0.02245 0.02254 0.02417 Eigenvalues --- 0.02451 0.02517 0.02537 0.02592 0.02639 Eigenvalues --- 0.02820 0.03621 0.04134 0.05284 0.05560 Eigenvalues --- 0.05713 0.05873 0.06374 0.06587 0.07489 Eigenvalues --- 0.07889 0.08669 0.09190 0.10048 0.12516 Eigenvalues --- 0.13070 0.14370 0.15764 0.15878 0.15943 Eigenvalues --- 0.15997 0.16002 0.16014 0.16050 0.16121 Eigenvalues --- 0.16583 0.17797 0.19680 0.20394 0.21304 Eigenvalues --- 0.21996 0.22319 0.22909 0.22952 0.23980 Eigenvalues --- 0.24123 0.24295 0.24458 0.24533 0.24990 Eigenvalues --- 0.25113 0.25914 0.25998 0.26782 0.27705 Eigenvalues --- 0.29370 0.29900 0.30739 0.31919 0.32361 Eigenvalues --- 0.33254 0.34098 0.34460 0.35005 0.35094 Eigenvalues --- 0.35273 0.35335 0.35389 0.35439 0.35471 Eigenvalues --- 0.35479 0.35631 0.35695 0.35839 0.35902 Eigenvalues --- 0.35998 0.36250 0.36772 0.40577 0.42261 Eigenvalues --- 0.42758 0.44011 0.44379 0.46042 0.46416 Eigenvalues --- 0.46949 0.47911 0.48261 0.49380 0.49792 Eigenvalues --- 0.50898 0.51762 0.52082 0.52813 0.53717 Eigenvalues --- 0.54532 0.56512 0.56835 0.59042 0.60979 Eigenvalues --- 0.65046 0.67610 1.41936 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.89922601D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21713 0.78287 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002374 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 -0.00000 0.00000 0.00000 3.29530 R2 3.24082 0.00000 -0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 -0.00000 -0.00000 0.00000 0.00000 2.54103 R4 2.55793 -0.00000 -0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60609 -0.00000 0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 0.00000 0.00000 -0.00000 0.00000 2.49691 R9 2.56053 -0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 -0.00000 0.00000 -0.00000 2.49263 R11 2.53143 0.00000 -0.00000 0.00000 -0.00000 2.53143 R12 2.74701 -0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 0.00000 -0.00000 0.00000 0.00000 2.60339 R15 2.18741 0.00000 -0.00000 0.00000 -0.00000 2.18741 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 -0.00000 0.00000 0.00000 2.86524 R19 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96315 -0.00000 -0.00000 0.00000 -0.00000 2.96315 R22 2.77290 -0.00000 0.00000 -0.00000 0.00000 2.77290 R23 2.79373 0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 -0.00000 0.00000 -0.00000 -0.00000 2.77552 R25 2.98652 -0.00000 0.00000 -0.00000 0.00000 2.98652 R26 2.54025 0.00000 0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 -0.00000 -0.00000 0.00000 0.00000 2.73277 R29 2.54930 0.00000 -0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 -0.00000 -0.00000 0.00000 0.00000 2.05727 R31 2.51989 -0.00000 0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 -0.00000 -0.00000 0.00000 0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57993 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64456 0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 0.00000 -0.00000 0.00000 0.00000 2.64303 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 0.00000 0.00000 -0.00000 0.00000 2.04780 R41 2.64280 -0.00000 -0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 -0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 -0.00000 -0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 -0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 0.00000 2.04566 A1 1.55365 0.00000 -0.00000 0.00000 0.00000 1.55365 A2 1.86980 0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79679 -0.00000 -0.00000 -0.00000 -0.00000 1.79679 A4 1.79617 0.00000 -0.00000 0.00000 0.00000 1.79617 A5 1.90787 -0.00000 0.00000 -0.00000 -0.00000 1.90787 A6 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 -0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 -0.00000 0.00000 0.00000 1.95486 A9 1.99788 0.00000 -0.00000 0.00000 0.00000 1.99788 A10 2.15941 0.00000 -0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 -0.00000 0.00000 -0.00000 0.00000 2.12589 A12 1.92604 0.00000 -0.00000 0.00000 0.00000 1.92604 A13 2.21201 0.00000 -0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 -0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93104 -0.00000 -0.00000 0.00000 0.00000 1.93104 A16 1.88966 0.00000 -0.00000 -0.00000 -0.00000 1.88966 A17 1.90191 -0.00000 -0.00000 -0.00000 -0.00000 1.90191 A18 1.96153 0.00000 -0.00000 0.00000 -0.00000 1.96153 A19 1.87388 0.00000 0.00000 -0.00000 0.00000 1.87388 A20 1.90505 -0.00000 -0.00000 -0.00000 -0.00000 1.90505 A21 1.97114 -0.00000 -0.00000 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3.14184 -0.00000 -0.00000 -0.00000 -0.00000 3.14184 D1 0.00920 -0.00000 0.00000 -0.00000 -0.00000 0.00920 D2 3.12517 -0.00000 -0.00000 -0.00000 -0.00000 3.12516 D3 -0.00783 0.00000 -0.00000 0.00000 0.00000 -0.00783 D4 3.14005 0.00000 -0.00000 -0.00000 -0.00000 3.14004 D5 -0.81324 0.00000 -0.00000 0.00000 0.00000 -0.81324 D6 1.73350 -0.00000 -0.00000 0.00000 0.00000 1.73350 D7 2.95449 0.00000 -0.00000 0.00000 0.00000 2.95449 D8 -0.00820 -0.00000 0.00000 -0.00000 0.00000 -0.00820 D9 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D10 0.00769 -0.00000 -0.00000 -0.00000 -0.00000 0.00769 D11 -3.13188 0.00000 0.00000 0.00000 0.00000 -3.13188 D12 -0.00010 -0.00000 -0.00000 -0.00000 -0.00000 -0.00010 D13 3.12649 -0.00000 0.00000 -0.00000 0.00000 3.12650 D14 0.00525 0.00000 -0.00000 0.00000 0.00000 0.00525 D15 -3.13693 0.00000 -0.00000 0.00000 0.00000 -3.13693 D16 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00505 D17 3.13461 0.00000 -0.00000 -0.00000 -0.00000 3.13461 D18 -3.12953 0.00000 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0.00000 0.00000 3.04216 D55 -2.52106 -0.00000 0.00000 0.00000 0.00000 -2.52106 D56 0.49064 0.00000 0.00000 0.00000 0.00000 0.49064 D57 1.19108 0.00000 0.00000 0.00000 0.00000 1.19109 D58 -2.08040 0.00000 0.00000 0.00000 0.00000 -2.08039 D59 -0.21495 0.00000 0.00000 0.00000 0.00000 -0.21495 D60 -2.56676 0.00000 0.00000 0.00000 0.00000 -2.56676 D61 2.31334 0.00000 -0.00000 0.00000 -0.00000 2.31334 D62 -0.03847 0.00000 -0.00000 0.00000 0.00000 -0.03847 D63 3.13311 0.00000 -0.00000 0.00000 0.00000 3.13312 D64 -0.20402 0.00000 0.00000 0.00000 0.00000 -0.20402 D65 -0.02306 -0.00000 0.00000 -0.00000 -0.00000 -0.02306 D66 2.92299 -0.00000 0.00000 -0.00000 -0.00000 2.92299 D67 -2.84909 -0.00000 0.00000 -0.00000 0.00000 -2.84909 D68 0.46852 -0.00000 0.00000 0.00000 0.00000 0.46852 D69 0.48412 0.00000 0.00000 0.00000 0.00000 0.48412 D70 -2.48146 0.00000 -0.00000 0.00000 0.00000 -2.48146 D71 -0.25695 -0.00000 -0.00000 -0.00000 -0.00000 -0.25695 D72 2.69625 -0.00000 0.00000 -0.00000 -0.00000 2.69625 D73 2.76717 -0.00000 -0.00000 -0.00000 -0.00000 2.76717 D74 -0.24004 -0.00000 -0.00000 -0.00000 -0.00000 -0.24004 D75 -0.09101 0.00000 -0.00001 0.00002 0.00001 -0.09100 D76 3.02347 0.00000 -0.00001 0.00002 0.00001 3.02348 D77 1.24801 0.00000 -0.00001 0.00002 0.00001 1.24802 D78 -1.92070 0.00000 -0.00001 0.00002 0.00001 -1.92069 D79 -2.68763 0.00000 -0.00001 0.00002 0.00001 -2.68762 D80 0.42685 0.00000 -0.00001 0.00002 0.00001 0.42686 D81 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D82 -3.13558 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D84 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D85 3.14109 0.00000 0.00003 -0.00000 0.00003 3.14111 D86 -0.00052 0.00000 0.00003 -0.00000 0.00003 -0.00049 D87 -0.00122 0.00000 0.00003 -0.00000 0.00003 -0.00119 D88 3.14036 0.00000 0.00003 -0.00000 0.00003 3.14039 D89 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D90 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D91 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00010 D92 -3.14135 0.00000 0.00000 -0.00000 0.00000 -3.14134 D93 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D94 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D96 -3.14151 0.00000 -0.00000 0.00000 -0.00000 -3.14151 D97 -0.00023 0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14122 -0.00000 -0.00000 0.00000 -0.00000 3.14122 D100 -0.00025 -0.00000 -0.00000 0.00000 -0.00000 -0.00025 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D103 3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D104 0.00020 -0.00000 -0.00000 -0.00000 -0.00000 0.00020 D105 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 D108 -0.00022 -0.00000 -0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 -0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.515227D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733243 5.276109 7.319202 2 9 0 -1.124123 7.878340 3.771838 3 9 0 3.834273 9.718496 3.961299 4 8 0 3.139152 5.677380 4.877610 5 1 0 3.376261 5.429700 3.957911 6 7 0 5.318363 7.406717 0.969486 7 7 0 4.494891 6.002083 2.518928 8 7 0 4.996972 7.113127 3.110069 9 7 0 2.017027 7.547516 8.471828 10 7 0 -0.448367 9.374286 15.437604 11 6 0 4.707957 6.228369 1.237025 12 6 0 5.478147 7.936508 2.169335 13 6 0 4.934104 7.259999 4.554919 14 6 0 3.530496 6.987230 5.059297 15 6 0 2.380858 8.044493 4.920579 16 6 0 1.044655 7.520239 4.566580 17 6 0 0.090952 8.347778 4.105475 18 6 0 0.283563 9.778296 4.193673 19 6 0 1.559029 10.217554 4.182551 20 6 0 2.589649 9.395842 4.384423 21 6 0 3.039713 7.615070 6.291402 22 6 0 2.290619 6.927843 7.363303 23 6 0 1.090212 5.482057 8.895658 24 6 0 1.333296 6.743638 9.357389 25 6 0 0.942628 7.293541 10.668640 26 6 0 0.246585 6.522459 11.606395 27 6 0 -0.113297 7.052171 12.832538 28 6 0 0.220992 8.374227 13.142786 29 6 0 0.916050 9.154799 12.215152 30 6 0 1.270803 8.614327 10.991117 31 6 0 -0.149456 8.927605 14.412424 32 1 0 4.412996 5.519299 0.476834 33 1 0 5.925067 8.892344 2.399116 34 1 0 0.837718 6.466675 4.694960 35 1 0 -0.579290 10.398546 4.430216 36 1 0 3.646800 8.420223 6.691241 37 1 0 0.580687 4.667193 9.387363 38 1 0 -0.020327 5.496217 11.383047 39 1 0 -0.652297 6.446736 13.551820 40 1 0 1.174965 10.179368 12.455886 41 1 0 1.809135 9.212586 10.267151 42 1 0 5.278855 8.256568 4.810864 43 1 0 5.595442 6.522443 5.016065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245946 0.000000 3 F 5.951861 5.292236 0.000000 4 O 2.845869 4.923665 4.201600 0.000000 5 H 3.744513 5.126784 4.313185 0.981536 0.000000 6 N 7.596807 7.041394 4.061748 4.797187 4.075665 7 N 5.585371 6.055034 4.040863 2.739862 1.910400 8 N 5.634125 6.204135 2.977316 2.938889 2.485854 9 N 2.562883 5.662700 5.325449 4.204161 5.167988 10 N 9.352161 11.780687 12.254185 11.749505 12.726778 11 C 6.837295 6.569691 4.512868 4.002324 3.132811 12 C 6.900953 6.794216 3.014787 4.231939 3.728406 13 C 4.671466 6.139843 2.757938 2.414676 2.476547 14 C 3.356371 4.910917 2.959341 1.379081 1.913828 15 C 3.719778 3.692168 2.415558 2.485976 2.958834 16 C 3.617624 2.337403 3.602870 2.807096 3.190175 17 C 4.739232 1.344653 3.988998 4.125377 4.396613 18 C 5.669233 2.401948 3.558809 5.043776 5.341409 19 C 5.855494 3.583282 2.339818 4.857270 5.126045 20 C 5.130162 4.058346 1.353599 3.791061 4.065827 21 C 2.869491 4.873915 3.238072 2.400695 3.214699 22 C 1.743800 5.046041 4.663073 2.909009 3.875532 23 C 1.714968 6.074454 7.058696 4.514534 5.441517 24 C 2.543188 6.206838 6.649997 4.946356 5.920684 25 C 3.989215 7.223526 7.696131 6.400994 7.377693 26 C 4.705695 8.068305 9.029599 7.372764 8.335964 27 C 6.079554 9.154268 10.069334 8.703410 9.673078 28 C 6.767523 9.479975 9.958040 9.170702 10.148295 29 C 6.299394 8.779590 8.772678 8.418678 9.386748 30 C 4.984026 7.641685 7.563657 7.035009 8.002549 31 C 8.197059 10.736527 11.212566 10.596772 11.574233 32 H 7.352429 6.861618 5.487228 4.584157 3.633282 33 H 7.406470 7.252837 2.737583 4.923439 4.573419 34 H 3.017626 2.587232 4.482404 2.439867 2.839500 35 H 6.319289 2.661154 4.490200 6.026307 6.368586 36 H 3.733830 5.619453 3.028736 3.327183 4.060482 37 H 2.444679 6.689692 8.095904 5.282433 6.154316 38 H 4.431511 8.051297 9.368454 7.234351 8.165408 39 H 6.775448 9.895461 11.082049 9.497837 10.454986 40 H 7.123141 9.273253 8.913042 9.030846 9.981013 41 H 4.918538 7.250745 6.642356 6.581320 7.521477 42 H 5.267472 6.497750 2.223918 3.351864 3.512631 43 H 4.666302 6.967002 3.798553 2.601281 2.690454 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197791 6.630625 6.149571 0.000000 10 N 15.698820 14.237266 13.665016 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830940 15.431814 12 C 1.321305 2.197955 1.339576 7.200838 14.602662 13 C 3.608948 2.433211 1.453655 4.892257 12.323719 14 C 4.483190 2.890337 2.442518 3.774900 11.368317 15 C 4.964557 3.795852 3.315032 3.604265 10.971813 16 C 5.587178 4.289732 4.231782 4.024575 11.128601 17 C 6.168131 5.235846 5.155989 4.838928 11.391301 18 C 6.431872 5.899138 5.522097 5.126782 11.274969 19 C 5.688338 5.399733 4.754696 5.073141 11.463723 20 C 4.802530 4.315972 3.553867 4.522287 11.463107 21 C 5.792966 4.353255 3.768779 2.409295 9.945579 22 C 7.090660 5.402205 5.044668 1.299105 8.870257 23 C 9.187262 7.247410 7.169115 2.303202 7.766191 24 C 9.310067 7.570346 7.251762 1.377653 6.860295 25 C 10.641121 8.983554 8.579175 2.458622 5.385850 26 C 11.817304 10.044947 9.752057 3.743090 4.826389 27 C 13.052227 11.344983 10.983850 4.878467 3.505832 28 C 13.232857 11.694428 11.182834 5.072184 2.591206 29 C 12.202507 10.805762 10.184542 4.219951 3.506280 30 C 10.875392 9.433798 8.845839 2.835799 4.827455 31 C 14.591872 13.099003 12.550748 6.472170 1.157525 32 H 2.150521 2.099984 3.132929 8.589193 16.196246 33 H 2.149191 3.226975 2.128950 7.345690 14.520850 34 H 5.902458 4.280873 4.497686 4.101673 11.203241 35 H 7.463914 6.980632 6.605412 5.586041 11.055715 36 H 6.046470 4.896412 4.044287 2.566762 9.704612 37 H 10.040479 8.017377 8.055470 3.346273 7.734409 38 H 11.857229 9.960708 9.809682 4.102906 5.626906 39 H 13.960139 12.182609 11.890689 5.843229 3.488312 40 H 12.521690 11.278951 10.552434 4.848550 3.489127 41 H 10.100615 8.806564 8.111341 2.457410 5.644116 42 H 3.934462 3.309119 2.068724 4.954284 12.123447 43 H 4.151327 2.778072 2.083241 5.079185 12.380190 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070878 3.611974 1.516218 0.000000 15 C 4.720409 4.144177 2.695960 1.568029 0.000000 16 C 5.116116 5.057263 3.898163 2.589647 1.478376 17 C 5.834092 5.739307 4.984113 3.819860 2.449499 18 C 6.396797 5.871442 5.300930 4.368287 2.816579 19 C 5.874135 4.961421 4.502990 3.884631 2.437680 20 C 4.942289 3.921695 3.176061 2.672463 1.468741 21 C 5.500246 4.800075 2.594257 1.467357 1.580396 22 C 6.622995 6.176977 3.871093 2.617110 2.687369 23 C 8.502924 8.397721 6.064536 4.789384 4.902357 24 C 8.808754 8.382771 6.024630 4.833282 4.740769 25 C 10.211153 9.655181 7.301410 6.185112 5.972658 26 C 11.292217 10.882411 8.499419 7.339249 7.181354 27 C 12.584874 12.072704 9.697341 8.585145 8.354915 28 C 12.902895 12.175627 9.859331 8.844172 8.507552 29 C 11.977555 11.100243 8.855180 7.920855 7.522582 30 C 10.613630 9.797195 7.528521 6.552874 6.197449 31 C 14.299352 13.510937 11.215788 10.236606 9.862936 32 H 1.080589 3.137197 4.464567 4.892094 5.500277 33 H 3.150964 1.079889 2.879938 4.054626 4.431483 34 H 5.195465 5.483865 4.174848 2.766726 2.218490 35 H 7.452639 6.918509 6.345356 5.378026 3.813725 36 H 5.973169 4.902595 2.750844 2.174911 2.208852 37 H 9.268206 9.315228 7.001957 5.728534 5.882086 38 H 11.217597 11.003669 8.618623 7.404139 7.350027 39 H 13.432579 13.013943 10.621370 9.482132 9.287151 40 H 12.407870 11.373694 9.223835 8.393319 7.924186 41 H 9.942429 8.981350 6.797619 5.919209 5.502467 42 H 4.148715 2.668301 1.085132 2.174787 2.907817 43 H 3.892974 3.180755 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638988 3.743038 4.083673 3.662322 2.647693 22 C 3.118496 4.179497 4.711679 4.634070 3.879970 23 C 4.785100 5.670691 6.420049 6.697619 6.157700 24 C 4.861920 5.630212 6.080712 6.236826 5.774340 25 C 6.107121 6.701634 6.966604 7.141369 6.828157 26 C 7.154822 7.721387 8.096314 8.395814 8.118076 27 C 8.359785 8.825075 9.067483 9.361549 9.174386 28 C 8.657888 9.038286 9.058806 9.245216 9.130343 29 C 7.822338 8.191394 8.070497 8.128072 8.011202 30 C 6.520954 6.991078 6.966687 7.000713 6.782222 31 C 10.017346 10.326045 10.263239 10.451469 10.405900 32 H 5.663524 6.312478 7.000440 6.629560 5.798398 33 H 5.513528 6.102877 5.985976 4.898888 3.914073 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477831 4.397214 4.403814 3.725951 2.718605 37 H 5.620951 6.456384 7.292879 7.671619 7.171155 38 H 7.189929 7.817087 8.373509 8.754001 8.426138 39 H 9.206877 9.664358 9.977477 10.338870 10.161132 40 H 8.326409 8.617376 8.319833 8.282332 8.231874 41 H 5.995412 6.454943 6.287649 6.172104 5.937110 42 H 4.304684 5.236433 5.258282 4.251747 2.951547 43 H 4.680523 5.870301 6.284343 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365238 0.000000 25 C 4.864294 3.588324 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975517 4.405987 3.776835 2.419854 28 C 7.447346 6.306965 5.211362 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120047 4.128594 3.772887 2.484442 1.398630 31 C 8.822956 7.722896 6.621426 5.702775 4.228325 32 H 6.331458 7.342474 9.050904 9.478808 10.911658 33 H 5.010647 6.458454 8.786976 8.609231 9.786005 34 H 2.952325 3.073053 4.321932 4.696867 6.031548 35 H 4.930409 5.374491 6.848305 6.425992 7.132687 36 H 1.084756 2.125581 4.475312 3.907887 4.939804 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869495 5.064266 4.650159 3.401998 40 H 6.932082 6.144225 5.894670 4.629254 3.402385 41 H 4.457909 3.726152 4.039145 2.673909 2.143539 42 H 2.759940 4.148495 6.475198 6.207035 7.351451 43 H 3.058116 4.073786 6.035789 6.087849 7.361717 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421107 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717609 32 H 11.926124 13.247658 13.643674 12.776290 11.401873 33 H 11.074091 12.194440 12.175030 11.023325 9.775579 34 H 6.936893 8.213855 8.682447 7.986579 6.666451 35 H 8.197784 9.056180 8.980379 8.024224 7.046397 36 H 6.270703 7.329763 7.304842 6.205659 4.916501 37 H 2.911656 4.247230 5.289110 5.314834 4.316035 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631924 9.740284 9.747654 8.640855 7.374823 43 H 8.487799 9.693687 9.917531 8.980694 7.666794 31 32 33 34 35 31 C 0.000000 32 H 15.054341 0.000000 33 H 13.461822 4.166409 0.000000 34 H 10.072726 5.610055 6.085712 0.000000 35 H 10.099154 8.022418 6.978587 4.187793 0.000000 36 H 8.618914 6.900816 4.882185 3.961367 5.185155 37 H 6.628382 9.737053 9.759606 5.032182 7.665981 38 H 4.579107 11.772865 11.295681 6.812382 8.525675 39 H 2.673611 14.052493 13.176704 8.981342 9.941116 40 H 2.673770 13.255141 11.196362 8.609866 8.218079 41 H 4.593537 10.782892 8.885349 6.287527 6.417233 42 H 11.050195 5.198670 2.576495 4.789661 6.249067 43 H 11.272987 4.796779 3.545914 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634055 2.243046 0.000000 39 H 8.333333 4.693583 2.450805 0.000000 40 H 6.514268 6.336645 4.950920 4.297965 0.000000 41 H 4.097803 4.789959 4.289937 4.949507 2.475358 42 H 2.495236 7.476680 8.882256 10.717200 8.887375 43 H 3.194525 6.906372 8.551519 10.578237 9.394927 41 42 43 41 H 0.000000 42 H 6.536360 0.000000 43 H 7.010485 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202189 0.0637652 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4150328775 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1211 319. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1155 225. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000997 0.000000050 -0.000000522 2 9 0.000000587 0.000001913 -0.000000481 3 9 0.000001388 -0.000000102 0.000000636 4 8 -0.000000445 -0.000000045 -0.000000203 5 1 -0.000000405 0.000000078 -0.000000228 6 7 0.000000870 -0.000000146 0.000000480 7 7 0.000000085 -0.000000076 0.000000075 8 7 0.000000423 -0.000000431 0.000000374 9 7 -0.000000289 -0.000000253 0.000000026 10 7 -0.000000655 -0.000000570 -0.000000058 11 6 0.000000347 0.000000052 0.000000132 12 6 0.000000893 -0.000000416 0.000000610 13 6 0.000000276 -0.000000683 0.000000332 14 6 0.000000125 -0.000000089 0.000000107 15 6 0.000000410 0.000000161 0.000000108 16 6 0.000000374 0.000000897 -0.000000192 17 6 0.000000793 0.000001358 -0.000000161 18 6 0.000001344 0.000001310 0.000000115 19 6 0.000001447 0.000000762 0.000000379 20 6 0.000001106 0.000000339 0.000000502 21 6 0.000000080 -0.000000216 0.000000128 22 6 -0.000000372 -0.000000125 -0.000000097 23 6 -0.000001172 0.000000086 -0.000000573 24 6 -0.000000709 -0.000000101 -0.000000319 25 6 -0.000000720 -0.000000235 -0.000000257 26 6 -0.000001183 -0.000000108 -0.000000535 27 6 -0.000001182 -0.000000245 -0.000000482 28 6 -0.000000683 -0.000000396 -0.000000151 29 6 -0.000000207 -0.000000499 0.000000080 30 6 -0.000000231 -0.000000441 0.000000052 31 6 -0.000000668 -0.000000500 -0.000000120 32 1 0.000000201 0.000000313 -0.000000034 33 1 0.000001253 -0.000000645 0.000000854 34 1 -0.000000096 0.000000975 -0.000000427 35 1 0.000001528 0.000001561 0.000000092 36 1 0.000000374 -0.000000556 0.000000394 37 1 -0.000001555 0.000000165 -0.000000813 38 1 -0.000001559 0.000000034 -0.000000749 39 1 -0.000001532 -0.000000127 -0.000000665 40 1 0.000000160 -0.000000664 0.000000347 41 1 0.000000123 -0.000000506 0.000000258 42 1 0.000000603 -0.000000853 0.000000634 43 1 -0.000000129 -0.000001026 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001913 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000018 Search for a local minimum. Step number 45 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 45 DE= -2.23D-11 DEPred=-1.52D-11 R= 1.47D+00 Trust test= 1.47D+00 RLast= 6.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00049 0.00170 0.00235 0.00302 0.00941 Eigenvalues --- 0.01175 0.01516 0.01535 0.01569 0.01814 Eigenvalues --- 0.01856 0.01920 0.01986 0.02042 0.02108 Eigenvalues --- 0.02125 0.02150 0.02171 0.02186 0.02216 Eigenvalues --- 0.02223 0.02234 0.02245 0.02257 0.02398 Eigenvalues --- 0.02448 0.02510 0.02535 0.02596 0.02636 Eigenvalues --- 0.02808 0.03622 0.04128 0.05257 0.05553 Eigenvalues --- 0.05709 0.05850 0.06385 0.06591 0.07485 Eigenvalues --- 0.07822 0.08430 0.09173 0.10104 0.12497 Eigenvalues --- 0.13010 0.14480 0.15744 0.15880 0.15944 Eigenvalues --- 0.15990 0.16003 0.16004 0.16015 0.16125 Eigenvalues --- 0.16510 0.17817 0.19740 0.20523 0.21323 Eigenvalues --- 0.21992 0.22372 0.22900 0.22937 0.23976 Eigenvalues --- 0.24137 0.24290 0.24374 0.24553 0.24987 Eigenvalues --- 0.25116 0.25840 0.26013 0.26803 0.27800 Eigenvalues --- 0.29270 0.29883 0.30704 0.31921 0.32352 Eigenvalues --- 0.33245 0.34105 0.34417 0.35008 0.35084 Eigenvalues --- 0.35244 0.35333 0.35367 0.35442 0.35472 Eigenvalues --- 0.35480 0.35627 0.35706 0.35832 0.35912 Eigenvalues --- 0.35996 0.36268 0.36761 0.40520 0.42221 Eigenvalues --- 0.42755 0.43539 0.44112 0.46028 0.46405 Eigenvalues --- 0.46944 0.48013 0.48312 0.49310 0.49737 Eigenvalues --- 0.50882 0.51675 0.51992 0.52889 0.53917 Eigenvalues --- 0.54466 0.56524 0.56959 0.58973 0.60915 Eigenvalues --- 0.65063 0.67548 1.33158 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-6.09440135D-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: 0.65565 0.34435 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 -0.00000 0.00000 0.00000 3.29530 R2 3.24082 0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 0.00000 -0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 0.00000 0.00000 -0.00000 0.00000 2.55793 R5 1.85483 0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60609 0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 0.00000 -0.00000 0.00000 0.00000 2.49691 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 -0.00000 -0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 0.00000 -0.00000 0.00000 -0.00000 2.86524 R19 2.05060 0.00000 -0.00000 0.00000 -0.00000 2.05060 R20 2.06492 0.00000 -0.00000 0.00000 0.00000 2.06492 R21 2.96315 0.00000 0.00000 -0.00000 -0.00000 2.96314 R22 2.77290 0.00000 -0.00000 0.00000 0.00000 2.77290 R23 2.79373 -0.00000 -0.00000 0.00000 0.00000 2.79373 R24 2.77552 0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98652 -0.00000 -0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 -0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73277 0.00000 -0.00000 0.00000 -0.00000 2.73277 R29 2.54930 -0.00000 0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 -0.00000 -0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 0.00000 0.00000 -0.00000 0.00000 2.51989 R32 2.79168 0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 0.00000 0.00000 -0.00000 0.00000 2.04989 R34 2.57993 -0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 -0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 -0.00000 -0.00000 0.00000 -0.00000 2.64303 R39 2.61407 0.00000 0.00000 -0.00000 0.00000 2.61407 R40 2.04780 -0.00000 -0.00000 0.00000 -0.00000 2.04780 R41 2.64280 0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 0.00000 0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55365 -0.00000 -0.00000 -0.00000 -0.00000 1.55365 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79617 0.00000 -0.00000 0.00000 0.00000 1.79617 A5 1.90787 0.00000 0.00000 -0.00000 -0.00000 1.90787 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 -0.00000 0.00000 0.00000 2.28028 A8 1.95486 -0.00000 -0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 -0.00000 -0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 0.00000 -0.00000 0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 -0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93104 -0.00000 -0.00000 -0.00000 -0.00000 1.93104 A16 1.88966 0.00000 0.00000 0.00000 0.00000 1.88966 A17 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A18 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A19 1.87388 0.00000 -0.00000 0.00000 -0.00000 1.87388 A20 1.90505 -0.00000 0.00000 0.00000 0.00000 1.90505 A21 1.97115 -0.00000 -0.00000 -0.00000 -0.00000 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2.12018 A59 2.08866 -0.00000 -0.00000 0.00000 -0.00000 2.08866 A60 2.07434 0.00000 0.00000 -0.00000 -0.00000 2.07434 A61 2.10873 0.00000 -0.00000 0.00000 -0.00000 2.10873 A62 2.10157 -0.00000 -0.00000 -0.00000 -0.00000 2.10157 A63 2.07288 -0.00000 0.00000 0.00000 0.00000 2.07288 A64 2.09030 -0.00000 -0.00000 0.00000 0.00000 2.09030 A65 2.09876 0.00000 0.00000 -0.00000 0.00000 2.09876 A66 2.09413 -0.00000 -0.00000 -0.00000 -0.00000 2.09413 A67 2.09400 -0.00000 0.00000 -0.00000 -0.00000 2.09400 A68 2.09391 0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09017 -0.00000 -0.00000 0.00000 0.00000 2.09017 A71 2.09369 -0.00000 -0.00000 -0.00000 -0.00000 2.09369 A72 2.09932 0.00000 0.00000 -0.00000 0.00000 2.09932 A73 2.10883 0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07645 -0.00000 -0.00000 -0.00000 -0.00000 2.07645 A75 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A76 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 A77 3.14184 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0.00000 -0.00000 0.00024 D91 0.00010 0.00000 -0.00000 0.00000 -0.00000 0.00010 D92 -3.14134 -0.00000 -0.00000 0.00000 -0.00000 -3.14134 D93 -3.14143 -0.00000 0.00000 -0.00000 0.00000 -3.14143 D94 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D95 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D98 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14122 0.00000 0.00000 -0.00000 0.00000 3.14122 D100 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D103 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D104 0.00020 0.00000 0.00000 -0.00000 0.00000 0.00020 D105 0.00013 0.00000 -0.00000 0.00000 -0.00000 0.00012 D106 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14151 0.00000 -0.00000 0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 -0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 0.00000 0.00000 -0.00026 D110 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.788480D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733240 5.276110 7.319201 2 9 0 -1.124123 7.878331 3.771831 3 9 0 3.834269 9.718498 3.961298 4 8 0 3.139155 5.677381 4.877612 5 1 0 3.376264 5.429700 3.957913 6 7 0 5.318365 7.406718 0.969488 7 7 0 4.494894 6.002085 2.518930 8 7 0 4.996973 7.113130 3.110071 9 7 0 2.017026 7.547517 8.471828 10 7 0 -0.448359 9.374284 15.437608 11 6 0 4.707961 6.228370 1.237028 12 6 0 5.478147 7.936511 2.169337 13 6 0 4.934104 7.260002 4.554920 14 6 0 3.530496 6.987231 5.059297 15 6 0 2.380856 8.044492 4.920577 16 6 0 1.044654 7.520235 4.566577 17 6 0 0.090950 8.347772 4.105470 18 6 0 0.283558 9.778290 4.193667 19 6 0 1.559023 10.217551 4.182547 20 6 0 2.589644 9.395841 4.384421 21 6 0 3.039710 7.615072 6.291402 22 6 0 2.290616 6.927844 7.363303 23 6 0 1.090210 5.482058 8.895658 24 6 0 1.333295 6.743639 9.357389 25 6 0 0.942628 7.293542 10.668640 26 6 0 0.246575 6.522464 11.606391 27 6 0 -0.113305 7.052175 12.832535 28 6 0 0.220996 8.374226 13.142789 29 6 0 0.916064 9.154795 12.215159 30 6 0 1.270815 8.614323 10.991123 31 6 0 -0.149450 8.927603 14.412428 32 1 0 4.413002 5.519298 0.476837 33 1 0 5.925065 8.892349 2.399117 34 1 0 0.837719 6.466671 4.694957 35 1 0 -0.579297 10.398538 4.430209 36 1 0 3.646795 8.420226 6.691240 37 1 0 0.580685 4.667194 9.387363 38 1 0 -0.020349 5.496225 11.383038 39 1 0 -0.652314 6.446743 13.551813 40 1 0 1.174989 10.179360 12.455897 41 1 0 1.809155 9.212579 10.267160 42 1 0 5.278853 8.256572 4.810865 43 1 0 5.595443 6.522449 5.016068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245942 0.000000 3 F 5.951860 5.292236 0.000000 4 O 2.845870 4.923665 4.201600 0.000000 5 H 3.744513 5.126784 4.313185 0.981536 0.000000 6 N 7.596807 7.041392 4.061748 4.797187 4.075665 7 N 5.585372 6.055033 4.040864 2.739862 1.910400 8 N 5.634126 6.204135 2.977316 2.938889 2.485854 9 N 2.562883 5.662704 5.325449 4.204161 5.167988 10 N 9.352161 11.780699 12.254186 11.749505 12.726778 11 C 6.837295 6.569689 4.512869 4.002324 3.132811 12 C 6.900954 6.794214 3.014787 4.231939 3.728407 13 C 4.671467 6.139843 2.757938 2.414676 2.476547 14 C 3.356371 4.910917 2.959341 1.379081 1.913828 15 C 3.719777 3.692168 2.415558 2.485976 2.958833 16 C 3.617621 2.337403 3.602870 2.807096 3.190174 17 C 4.739229 1.344653 3.988998 4.125378 4.396612 18 C 5.669230 2.401948 3.558809 5.043776 5.341409 19 C 5.855492 3.583282 2.339818 4.857270 5.126045 20 C 5.130160 4.058346 1.353599 3.791061 4.065827 21 C 2.869491 4.873915 3.238071 2.400695 3.214699 22 C 1.743800 5.046042 4.663072 2.909009 3.875532 23 C 1.714968 6.074454 7.058696 4.514534 5.441517 24 C 2.543188 6.206842 6.649996 4.946356 5.920684 25 C 3.989215 7.223532 7.696131 6.400994 7.377693 26 C 4.705695 8.068303 9.029597 7.372764 8.335965 27 C 6.079554 9.154269 10.069333 8.703411 9.673078 28 C 6.767523 9.479984 9.958041 9.170702 10.148295 29 C 6.299394 8.779607 8.772679 8.418678 9.386747 30 C 4.984026 7.641701 7.563659 7.035009 8.002549 31 C 8.197059 10.736538 11.212566 10.596772 11.574233 32 H 7.352429 6.861616 5.487229 4.584157 3.633283 33 H 7.406470 7.252836 2.737583 4.923439 4.573419 34 H 3.017624 2.587232 4.482404 2.439866 2.839499 35 H 6.319286 2.661154 4.490200 6.026307 6.368586 36 H 3.733831 5.619454 3.028735 3.327183 4.060481 37 H 2.444679 6.689692 8.095904 5.282433 6.154316 38 H 4.431511 8.051287 9.368452 7.234352 8.165408 39 H 6.775448 9.895458 11.082048 9.497837 10.454986 40 H 7.123141 9.273276 8.913045 9.030845 9.981013 41 H 4.918538 7.250768 6.642360 6.581319 7.521477 42 H 5.267474 6.497750 2.223918 3.351864 3.512631 43 H 4.666304 6.967002 3.798553 2.601281 2.690454 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197790 6.630625 6.149570 0.000000 10 N 15.698819 14.237265 13.665015 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431814 12 C 1.321305 2.197955 1.339576 7.200838 14.602660 13 C 3.608948 2.433211 1.453655 4.892256 12.323716 14 C 4.483190 2.890337 2.442518 3.774900 11.368317 15 C 4.964557 3.795852 3.315032 3.604266 10.971816 16 C 5.587177 4.289731 4.231781 4.024578 11.128607 17 C 6.168130 5.235845 5.155989 4.838931 11.391310 18 C 6.431871 5.899138 5.522096 5.126785 11.274978 19 C 5.688337 5.399733 4.754696 5.073143 11.463729 20 C 4.802530 4.315972 3.553867 4.522288 11.463109 21 C 5.792965 4.353255 3.768779 2.409295 9.945579 22 C 7.090659 5.402205 5.044669 1.299105 8.870257 23 C 9.187262 7.247411 7.169115 2.303202 7.766191 24 C 9.310067 7.570346 7.251762 1.377653 6.860295 25 C 10.641121 8.983554 8.579175 2.458622 5.385850 26 C 11.817304 10.044947 9.752058 3.743090 4.826389 27 C 13.052227 11.344983 10.983851 4.878467 3.505832 28 C 13.232857 11.694428 11.182833 5.072184 2.591206 29 C 12.202506 10.805761 10.184540 4.219951 3.506280 30 C 10.875392 9.433798 8.845837 2.835799 4.827455 31 C 14.591872 13.099003 12.550747 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589194 16.196247 33 H 2.149191 3.226975 2.128950 7.345689 14.520848 34 H 5.902457 4.280872 4.497685 4.101676 11.203248 35 H 7.463913 6.980631 6.605412 5.586045 11.055726 36 H 6.046470 4.896412 4.044287 2.566761 9.704610 37 H 10.040480 8.017377 8.055470 3.346273 7.734409 38 H 11.857229 9.960709 9.809684 4.102906 5.626906 39 H 13.960138 12.182610 11.890689 5.843229 3.488311 40 H 12.521689 11.278950 10.552431 4.848549 3.489127 41 H 10.100614 8.806563 8.111338 2.457410 5.644116 42 H 3.934462 3.309119 2.068724 4.954283 12.123444 43 H 4.151327 2.778072 2.083241 5.079184 12.380186 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070877 3.611973 1.516218 0.000000 15 C 4.720408 4.144176 2.695960 1.568029 0.000000 16 C 5.116115 5.057263 3.898163 2.589647 1.478376 17 C 5.834091 5.739306 4.984113 3.819860 2.449499 18 C 6.396796 5.871441 5.300930 4.368287 2.816579 19 C 5.874135 4.961420 4.502990 3.884631 2.437680 20 C 4.942289 3.921695 3.176061 2.672463 1.468741 21 C 5.500246 4.800075 2.594257 1.467357 1.580396 22 C 6.622995 6.176977 3.871094 2.617110 2.687369 23 C 8.502924 8.397721 6.064537 4.789384 4.902356 24 C 8.808754 8.382770 6.024630 4.833282 4.740770 25 C 10.211153 9.655180 7.301409 6.185112 5.972659 26 C 11.292217 10.882411 8.499420 7.339249 7.181353 27 C 12.584874 12.072704 9.697342 8.585145 8.354915 28 C 12.902895 12.175626 9.859329 8.844172 8.507554 29 C 11.977555 11.100242 8.855176 7.920855 7.522587 30 C 10.613630 9.797193 7.528518 6.552873 6.197454 31 C 14.299352 13.510936 11.215786 10.236605 9.862939 32 H 1.080589 3.137197 4.464567 4.892094 5.500277 33 H 3.150964 1.079889 2.879938 4.054626 4.431483 34 H 5.195463 5.483864 4.174848 2.766726 2.218490 35 H 7.452638 6.918508 6.345356 5.378026 3.813725 36 H 5.973169 4.902595 2.750845 2.174911 2.208852 37 H 9.268206 9.315228 7.001958 5.728534 5.882086 38 H 11.217597 11.003670 8.618625 7.404140 7.350024 39 H 13.432579 13.013943 10.621371 9.482133 9.287150 40 H 12.407870 11.373692 9.223829 8.393318 7.924192 41 H 9.942428 8.981348 6.797614 5.919208 5.502474 42 H 4.148715 2.668301 1.085132 2.174787 2.907817 43 H 3.892974 3.180756 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743038 4.083673 3.662322 2.647692 22 C 3.118496 4.179497 4.711679 4.634070 3.879969 23 C 4.785100 5.670691 6.420048 6.697618 6.157699 24 C 4.861923 5.630215 6.080714 6.236827 5.774340 25 C 6.107125 6.701639 6.966608 7.141371 6.828158 26 C 7.154821 7.721385 8.096311 8.395811 8.118074 27 C 8.359785 8.825076 9.067483 9.361548 9.174385 28 C 8.657893 9.038293 9.058813 9.245220 9.130345 29 C 7.822348 8.191408 8.070511 8.128082 8.011207 30 C 6.520964 6.991091 6.966700 7.000723 6.782227 31 C 10.017352 10.326053 10.263247 10.451474 10.405903 32 H 5.663523 6.312477 7.000439 6.629559 5.798398 33 H 5.513527 6.102876 5.985976 4.898888 3.914072 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477832 4.397214 4.403814 3.725951 2.718604 37 H 5.620951 6.456384 7.292878 7.671618 7.171154 38 H 7.189923 7.817078 8.373500 8.753994 8.426133 39 H 9.206875 9.664354 9.977472 10.338866 10.161129 40 H 8.326422 8.617395 8.319853 8.282346 8.231882 41 H 5.995427 6.454963 6.287671 6.172119 5.937119 42 H 4.304684 5.236433 5.258282 4.251747 2.951547 43 H 4.680523 5.870301 6.284343 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365238 0.000000 25 C 4.864294 3.588324 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975517 4.405987 3.776835 2.419854 28 C 7.447346 6.306965 5.211362 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484442 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331458 7.342474 9.050905 9.478808 10.911658 33 H 5.010647 6.458454 8.786976 8.609231 9.786004 34 H 2.952326 3.073054 4.321933 4.696869 6.031552 35 H 4.930409 5.374491 6.848304 6.425994 7.132691 36 H 1.084756 2.125581 4.475312 3.907887 4.939803 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228584 6.869495 5.064266 4.650159 3.401998 40 H 6.932082 6.144225 5.894670 4.629254 3.402385 41 H 4.457909 3.726152 4.039145 2.673909 2.143539 42 H 2.759941 4.148496 6.475198 6.207035 7.351450 43 H 3.058116 4.073787 6.035790 6.087849 7.361715 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421107 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717609 32 H 11.926124 13.247658 13.643675 12.776291 11.401874 33 H 11.074091 12.194440 12.175029 11.023323 9.775577 34 H 6.936893 8.213857 8.682452 7.986588 6.666461 35 H 8.197781 9.056179 8.980387 8.024242 7.046413 36 H 6.270703 7.329763 7.304840 6.205656 4.916498 37 H 2.911656 4.247230 5.289110 5.314834 4.316035 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631925 9.740284 9.747652 8.640851 7.374818 43 H 8.487800 9.693687 9.917528 8.980688 7.666788 31 32 33 34 35 31 C 0.000000 32 H 15.054341 0.000000 33 H 13.461820 4.166409 0.000000 34 H 10.072732 5.610053 6.085711 0.000000 35 H 10.099164 8.022417 6.978586 4.187793 0.000000 36 H 8.618912 6.900816 4.882185 3.961368 5.185155 37 H 6.628382 9.737053 9.759606 5.032183 7.665980 38 H 4.579107 11.772865 11.295682 6.812377 8.525663 39 H 2.673611 14.052493 13.176704 8.981341 9.941110 40 H 2.673770 13.255142 11.196358 8.609878 8.218104 41 H 4.593537 10.782893 8.885346 6.287540 6.417258 42 H 11.050193 5.198670 2.576495 4.789661 6.249067 43 H 11.272983 4.796779 3.545914 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634056 2.243046 0.000000 39 H 8.333333 4.693583 2.450805 0.000000 40 H 6.514265 6.336645 4.950920 4.297964 0.000000 41 H 4.097798 4.789959 4.289936 4.949507 2.475358 42 H 2.495237 7.476681 8.882259 10.717201 8.887369 43 H 3.194525 6.906373 8.551524 10.578239 9.394917 41 42 43 41 H 0.000000 42 H 6.536353 0.000000 43 H 7.010475 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202188 0.0637652 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4149518093 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1993 1916. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2463 1664. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 A.U. after 3 cycles NFock= 3 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 -0.000000988 0.000000096 -0.000000499 2 9 0.000000687 0.000001945 -0.000000447 3 9 0.000001259 -0.000000130 0.000000703 4 8 -0.000000447 -0.000000021 -0.000000212 5 1 -0.000000403 0.000000077 -0.000000213 6 7 0.000000873 -0.000000137 0.000000466 7 7 0.000000069 -0.000000082 0.000000083 8 7 0.000000420 -0.000000446 0.000000370 9 7 -0.000000286 -0.000000217 -0.000000035 10 7 -0.000000644 -0.000000596 -0.000000135 11 6 0.000000363 0.000000070 0.000000147 12 6 0.000000897 -0.000000427 0.000000597 13 6 0.000000245 -0.000000661 0.000000368 14 6 0.000000085 -0.000000181 0.000000117 15 6 0.000000546 0.000000339 0.000000126 16 6 0.000000333 0.000000896 -0.000000207 17 6 0.000000639 0.000001356 -0.000000219 18 6 0.000001329 0.000001265 0.000000122 19 6 0.000001555 0.000000738 0.000000437 20 6 0.000001157 0.000000341 0.000000335 21 6 0.000000109 -0.000000232 0.000000142 22 6 -0.000000330 -0.000000161 -0.000000105 23 6 -0.000001161 0.000000055 -0.000000577 24 6 -0.000000736 -0.000000153 -0.000000284 25 6 -0.000000722 -0.000000222 -0.000000249 26 6 -0.000001157 -0.000000131 -0.000000519 27 6 -0.000001166 -0.000000298 -0.000000483 28 6 -0.000000669 -0.000000429 -0.000000221 29 6 -0.000000203 -0.000000463 0.000000031 30 6 -0.000000257 -0.000000428 0.000000034 31 6 -0.000000711 -0.000000425 0.000000066 32 1 0.000000192 0.000000322 -0.000000035 33 1 0.000001253 -0.000000653 0.000000853 34 1 -0.000000101 0.000000922 -0.000000420 35 1 0.000001514 0.000001579 0.000000097 36 1 0.000000366 -0.000000555 0.000000400 37 1 -0.000001565 0.000000168 -0.000000812 38 1 -0.000001532 0.000000022 -0.000000734 39 1 -0.000001508 -0.000000140 -0.000000647 40 1 0.000000126 -0.000000643 0.000000335 41 1 0.000000094 -0.000000492 0.000000249 42 1 0.000000604 -0.000000853 0.000000628 43 1 -0.000000131 -0.000001018 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001945 RMS 0.000000650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000034 Search for a local minimum. Step number 46 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 46 DE= 3.18D-12 DEPred=-2.79D-12 R=-1.14D+00 Trust test=-1.14D+00 RLast= 2.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00020 0.00164 0.00201 0.00356 0.00971 Eigenvalues --- 0.01219 0.01517 0.01549 0.01622 0.01814 Eigenvalues --- 0.01859 0.01919 0.01984 0.02044 0.02108 Eigenvalues --- 0.02124 0.02167 0.02172 0.02193 0.02215 Eigenvalues --- 0.02223 0.02234 0.02245 0.02254 0.02425 Eigenvalues --- 0.02460 0.02511 0.02539 0.02594 0.02640 Eigenvalues --- 0.02841 0.03653 0.04102 0.05296 0.05571 Eigenvalues --- 0.05729 0.05892 0.06416 0.06590 0.07498 Eigenvalues --- 0.07935 0.08737 0.09246 0.10038 0.12506 Eigenvalues --- 0.13139 0.14391 0.15763 0.15878 0.15941 Eigenvalues --- 0.15999 0.16002 0.16015 0.16062 0.16128 Eigenvalues --- 0.16626 0.17786 0.19695 0.20479 0.21318 Eigenvalues --- 0.21995 0.22326 0.22907 0.22952 0.23974 Eigenvalues --- 0.24122 0.24310 0.24481 0.24547 0.24998 Eigenvalues --- 0.25127 0.25962 0.26011 0.26890 0.27768 Eigenvalues --- 0.29411 0.29943 0.30816 0.31954 0.32319 Eigenvalues --- 0.33274 0.34076 0.34486 0.35006 0.35095 Eigenvalues --- 0.35289 0.35345 0.35384 0.35441 0.35476 Eigenvalues --- 0.35478 0.35635 0.35720 0.35852 0.35905 Eigenvalues --- 0.36000 0.36278 0.36744 0.40501 0.42208 Eigenvalues --- 0.42759 0.43880 0.44527 0.46064 0.46638 Eigenvalues --- 0.46948 0.47899 0.48258 0.49426 0.49835 Eigenvalues --- 0.50905 0.51793 0.52245 0.52828 0.53642 Eigenvalues --- 0.54570 0.56540 0.56837 0.59044 0.60968 Eigenvalues --- 0.65068 0.67675 1.46037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-3.23975381D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29731 0.70269 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000807 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 -0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 -0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 -0.00000 0.00000 0.00000 0.00000 2.54103 R4 2.55793 -0.00000 -0.00000 0.00000 0.00000 2.55793 R5 1.85483 -0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60609 0.00000 -0.00000 0.00000 -0.00000 2.60609 R7 2.55824 -0.00000 0.00000 -0.00000 0.00000 2.55824 R8 2.49691 0.00000 -0.00000 0.00000 0.00000 2.49691 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 0.00000 -0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 -0.00000 0.00000 -0.00000 0.00000 2.74701 R13 2.45495 0.00000 -0.00000 0.00000 -0.00000 2.45495 R14 2.60339 0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 -0.00000 -0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 -0.00000 -0.00000 0.00000 0.00000 2.06492 R21 2.96314 0.00000 0.00000 0.00000 0.00000 2.96314 R22 2.77290 0.00000 -0.00000 0.00000 -0.00000 2.77290 R23 2.79373 0.00000 -0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 -0.00000 -0.00000 0.00000 -0.00000 2.77552 R25 2.98651 -0.00000 0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 0.00000 -0.00000 0.00000 -0.00000 2.54025 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 0.00000 0.00000 -0.00000 0.00000 2.73277 R29 2.54930 0.00000 0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 0.00000 0.00000 -0.00000 0.00000 2.05727 R31 2.51989 -0.00000 -0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 0.00000 0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 0.00000 0.00000 2.70926 R45 2.61590 0.00000 -0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 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2.12018 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07434 0.00000 0.00000 0.00000 0.00000 2.07434 A61 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A62 2.10157 -0.00000 0.00000 -0.00000 0.00000 2.10157 A63 2.07288 -0.00000 -0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 -0.00000 -0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 0.00000 -0.00000 0.00000 0.00000 2.09876 A66 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A67 2.09400 -0.00000 0.00000 -0.00000 -0.00000 2.09400 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09528 0.00000 -0.00000 0.00000 0.00000 2.09528 A70 2.09017 -0.00000 -0.00000 -0.00000 -0.00000 2.09017 A71 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A72 2.09932 0.00000 -0.00000 0.00000 0.00000 2.09932 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 0.00000 -0.00000 0.00000 2.07645 A75 2.09790 -0.00000 -0.00000 -0.00000 -0.00000 2.09790 A76 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A77 3.14184 -0.00000 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2.85992 0.00000 -0.00000 0.00000 -0.00000 2.85992 D38 1.55136 0.00000 -0.00000 0.00000 0.00000 1.55136 D39 -0.03814 -0.00000 0.00000 0.00000 0.00000 -0.03813 D40 -2.56368 -0.00000 0.00000 0.00000 0.00000 -2.56368 D41 2.45032 -0.00000 0.00000 0.00000 0.00000 2.45032 D42 -0.07523 -0.00000 0.00000 -0.00000 0.00000 -0.07523 D43 0.10053 0.00000 -0.00000 -0.00000 -0.00000 0.10052 D44 2.67384 0.00000 -0.00000 0.00000 -0.00000 2.67384 D45 -2.36174 0.00000 -0.00000 -0.00000 -0.00000 -2.36174 D46 0.21157 0.00000 -0.00000 0.00000 -0.00000 0.21157 D47 -2.85263 -0.00000 0.00000 -0.00000 -0.00000 -2.85263 D48 0.30341 -0.00000 0.00000 0.00000 0.00000 0.30341 D49 -0.25728 -0.00000 -0.00000 -0.00000 -0.00000 -0.25728 D50 2.89876 0.00000 -0.00000 0.00000 0.00000 2.89876 D51 2.32185 -0.00000 0.00000 -0.00000 -0.00000 2.32185 D52 -0.80530 -0.00000 0.00000 0.00000 0.00000 -0.80530 D53 0.03046 -0.00000 -0.00000 0.00000 0.00000 0.03046 D54 3.04216 0.00000 0.00000 0.00000 0.00000 3.04216 D55 -2.52106 -0.00000 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-3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D93 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D94 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D96 -3.14151 0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00023 0.00000 -0.00000 0.00000 -0.00000 -0.00023 D98 3.14149 0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14122 0.00000 -0.00000 0.00000 -0.00000 3.14122 D100 -0.00025 -0.00000 -0.00000 0.00000 -0.00000 -0.00025 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D103 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D104 0.00020 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 -0.00000 -0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 -0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 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 0.000042 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-6.143672D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733248 5.276107 7.319204 2 9 0 -1.124123 7.878340 3.771843 3 9 0 3.834273 9.718496 3.961299 4 8 0 3.139154 5.677380 4.877610 5 1 0 3.376261 5.429700 3.957911 6 7 0 5.318360 7.406718 0.969484 7 7 0 4.494889 6.002084 2.518926 8 7 0 4.996972 7.113127 3.110068 9 7 0 2.017029 7.547516 8.471828 10 7 0 -0.448373 9.374288 15.437601 11 6 0 4.707954 6.228370 1.237024 12 6 0 5.478146 7.936508 2.169334 13 6 0 4.934105 7.259998 4.554917 14 6 0 3.530497 6.987229 5.059297 15 6 0 2.380859 8.044492 4.920580 16 6 0 1.044656 7.520239 4.566583 17 6 0 0.090953 8.347777 4.105478 18 6 0 0.283563 9.778296 4.193676 19 6 0 1.559029 10.217554 4.182553 20 6 0 2.589649 9.395841 4.384424 21 6 0 3.039715 7.615069 6.291403 22 6 0 2.290621 6.927842 7.363304 23 6 0 1.090217 5.482055 8.895660 24 6 0 1.333299 6.743638 9.357390 25 6 0 0.942629 7.293541 10.668640 26 6 0 0.246583 6.522461 11.606393 27 6 0 -0.113301 7.052173 12.832536 28 6 0 0.220990 8.374228 13.142785 29 6 0 0.916050 9.154799 12.215152 30 6 0 1.270805 8.614326 10.991118 31 6 0 -0.149460 8.927606 14.412422 32 1 0 4.412992 5.519300 0.476833 33 1 0 5.925066 8.892345 2.399114 34 1 0 0.837719 6.466675 4.694962 35 1 0 -0.579290 10.398545 4.430221 36 1 0 3.646803 8.420222 6.691241 37 1 0 0.580693 4.667191 9.387366 38 1 0 -0.020332 5.496219 11.383045 39 1 0 -0.652304 6.446739 13.551816 40 1 0 1.174967 10.179367 12.455886 41 1 0 1.809140 9.212584 10.267153 42 1 0 5.278857 8.256567 4.810863 43 1 0 5.595443 6.522443 5.016063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245947 0.000000 3 F 5.951861 5.292236 0.000000 4 O 2.845869 4.923665 4.201599 0.000000 5 H 3.744513 5.126784 4.313184 0.981536 0.000000 6 N 7.596807 7.041394 4.061747 4.797187 4.075665 7 N 5.585371 6.055034 4.040862 2.739862 1.910400 8 N 5.634125 6.204135 2.977316 2.938889 2.485854 9 N 2.562883 5.662697 5.325449 4.204161 5.167988 10 N 9.352161 11.780680 12.254185 11.749505 12.726778 11 C 6.837294 6.569690 4.512867 4.002324 3.132811 12 C 6.900953 6.794216 3.014786 4.231939 3.728406 13 C 4.671465 6.139843 2.757938 2.414676 2.476547 14 C 3.356371 4.910917 2.959341 1.379081 1.913828 15 C 3.719779 3.692168 2.415558 2.485976 2.958833 16 C 3.617625 2.337403 3.602870 2.807096 3.190175 17 C 4.739233 1.344653 3.988998 4.125378 4.396613 18 C 5.669234 2.401948 3.558809 5.043776 5.341409 19 C 5.855495 3.583282 2.339818 4.857270 5.126045 20 C 5.130163 4.058346 1.353599 3.791061 4.065827 21 C 2.869491 4.873915 3.238072 2.400695 3.214699 22 C 1.743800 5.046040 4.663073 2.909009 3.875532 23 C 1.714968 6.074453 7.058696 4.514534 5.441517 24 C 2.543188 6.206835 6.649996 4.946356 5.920684 25 C 3.989215 7.223521 7.696131 6.400994 7.377693 26 C 4.705695 8.068298 9.029598 7.372764 8.335964 27 C 6.079554 9.154260 10.069333 8.703410 9.673078 28 C 6.767523 9.479968 9.958040 9.170702 10.148295 29 C 6.299394 8.779586 8.772678 8.418679 9.386748 30 C 4.984026 7.641681 7.563657 7.035009 8.002549 31 C 8.197059 10.736520 11.212565 10.596772 11.574233 32 H 7.352429 6.861618 5.487227 4.584157 3.633282 33 H 7.406470 7.252838 2.737583 4.923439 4.573419 34 H 3.017627 2.587232 4.482404 2.439867 2.839500 35 H 6.319291 2.661154 4.490200 6.026308 6.368586 36 H 3.733830 5.619453 3.028736 3.327183 4.060482 37 H 2.444679 6.689692 8.095904 5.282433 6.154316 38 H 4.431511 8.051289 9.368453 7.234352 8.165408 39 H 6.775448 9.895452 11.082048 9.497837 10.454986 40 H 7.123141 9.273249 8.913042 9.030846 9.981013 41 H 4.918538 7.250744 6.642357 6.581320 7.521477 42 H 5.267472 6.497751 2.223919 3.351864 3.512631 43 H 4.666301 6.967002 3.798553 2.601281 2.690454 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197791 6.630625 6.149571 0.000000 10 N 15.698820 14.237266 13.665017 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431814 12 C 1.321305 2.197955 1.339576 7.200839 14.602662 13 C 3.608948 2.433211 1.453655 4.892258 12.323721 14 C 4.483190 2.890336 2.442518 3.774901 11.368318 15 C 4.964557 3.795852 3.315032 3.604264 10.971811 16 C 5.587178 4.289732 4.231782 4.024573 11.128597 17 C 6.168131 5.235846 5.155989 4.838925 11.391295 18 C 6.431872 5.899138 5.522097 5.126779 11.274963 19 C 5.688337 5.399732 4.754696 5.073139 11.463719 20 C 4.802529 4.315971 3.553867 4.522286 11.463104 21 C 5.792966 4.353255 3.768779 2.409295 9.945579 22 C 7.090660 5.402205 5.044669 1.299105 8.870257 23 C 9.187262 7.247410 7.169115 2.303202 7.766191 24 C 9.310067 7.570346 7.251762 1.377653 6.860295 25 C 10.641121 8.983554 8.579176 2.458622 5.385850 26 C 11.817304 10.044947 9.752058 3.743090 4.826389 27 C 13.052227 11.344983 10.983851 4.878467 3.505832 28 C 13.232857 11.694428 11.182835 5.072184 2.591206 29 C 12.202506 10.805762 10.184542 4.219951 3.506280 30 C 10.875392 9.433798 8.845839 2.835799 4.827455 31 C 14.591872 13.099004 12.550749 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589193 16.196245 33 H 2.149191 3.226975 2.128950 7.345690 14.520851 34 H 5.902458 4.280873 4.497686 4.101671 11.203238 35 H 7.463914 6.980631 6.605412 5.586039 11.055707 36 H 6.046470 4.896412 4.044287 2.566762 9.704613 37 H 10.040479 8.017377 8.055470 3.346273 7.734409 38 H 11.857229 9.960708 9.809683 4.102906 5.626906 39 H 13.960138 12.182609 11.890690 5.843229 3.488312 40 H 12.521690 11.278951 10.552434 4.848550 3.489127 41 H 10.100615 8.806564 8.111341 2.457410 5.644116 42 H 3.934462 3.309119 2.068724 4.954285 12.123449 43 H 4.151327 2.778072 2.083241 5.079187 12.380194 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070877 3.611974 1.516218 0.000000 15 C 4.720408 4.144176 2.695960 1.568029 0.000000 16 C 5.116116 5.057264 3.898163 2.589647 1.478376 17 C 5.834091 5.739307 4.984113 3.819860 2.449499 18 C 6.396796 5.871442 5.300930 4.368287 2.816579 19 C 5.874135 4.961421 4.502990 3.884631 2.437680 20 C 4.942289 3.921695 3.176061 2.672463 1.468741 21 C 5.500246 4.800075 2.594257 1.467357 1.580396 22 C 6.622995 6.176977 3.871094 2.617110 2.687369 23 C 8.502924 8.397721 6.064536 4.789384 4.902357 24 C 8.808754 8.382771 6.024631 4.833282 4.740769 25 C 10.211153 9.655181 7.301411 6.185113 5.972656 26 C 11.292216 10.882412 8.499420 7.339249 7.181352 27 C 12.584874 12.072705 9.697343 8.585146 8.354913 28 C 12.902895 12.175628 9.859332 8.844172 8.507551 29 C 11.977555 11.100244 8.855181 7.920856 7.522581 30 C 10.613629 9.797195 7.528522 6.552874 6.197448 31 C 14.299352 13.510938 11.215790 10.236606 9.862934 32 H 1.080589 3.137197 4.464567 4.892094 5.500277 33 H 3.150964 1.079889 2.879939 4.054627 4.431483 34 H 5.195464 5.483865 4.174848 2.766726 2.218489 35 H 7.452638 6.918509 6.345356 5.378026 3.813725 36 H 5.973168 4.902595 2.750844 2.174911 2.208852 37 H 9.268206 9.315227 7.001957 5.728534 5.882086 38 H 11.217596 11.003669 8.618624 7.404140 7.350025 39 H 13.432578 13.013944 10.621372 9.482133 9.287149 40 H 12.407870 11.373694 9.223836 8.393319 7.924185 41 H 9.942428 8.981350 6.797620 5.919209 5.502467 42 H 4.148715 2.668301 1.085132 2.174787 2.907817 43 H 3.892974 3.180756 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638988 3.743037 4.083672 3.662322 2.647693 22 C 3.118495 4.179496 4.711678 4.634070 3.879970 23 C 4.785099 5.670690 6.420048 6.697619 6.157700 24 C 4.861919 5.630210 6.080710 6.236824 5.774339 25 C 6.107119 6.701631 6.966600 7.141366 6.828156 26 C 7.154818 7.721381 8.096308 8.395810 8.118074 27 C 8.359780 8.825069 9.067477 9.361545 9.174384 28 C 8.657885 9.038281 9.058800 9.245212 9.130341 29 C 7.822336 8.191391 8.070493 8.128069 8.011201 30 C 6.520953 6.991075 6.966684 7.000712 6.782221 31 C 10.017342 10.326039 10.263233 10.451465 10.405898 32 H 5.663523 6.312477 7.000439 6.629559 5.798398 33 H 5.513528 6.102877 5.985977 4.898889 3.914073 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477831 4.397213 4.403813 3.725951 2.718604 37 H 5.620951 6.456384 7.292879 7.671619 7.171155 38 H 7.189924 7.817080 8.373503 8.753997 8.426135 39 H 9.206872 9.664351 9.977470 10.338865 10.161129 40 H 8.326407 8.617373 8.319830 8.282330 8.231873 41 H 5.995412 6.454943 6.287649 6.172104 5.937110 42 H 4.304684 5.236433 5.258282 4.251747 2.951547 43 H 4.680523 5.870301 6.284343 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365238 0.000000 25 C 4.864294 3.588323 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975517 4.405987 3.776835 2.419854 28 C 7.447347 6.306965 5.211362 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120047 4.128594 3.772887 2.484442 1.398630 31 C 8.822956 7.722896 6.621426 5.702775 4.228325 32 H 6.331458 7.342474 9.050904 9.478808 10.911658 33 H 5.010648 6.458455 8.786976 8.609231 9.786005 34 H 2.952325 3.073052 4.321931 4.696865 6.031545 35 H 4.930409 5.374490 6.848304 6.425989 7.132682 36 H 1.084756 2.125581 4.475312 3.907888 4.939804 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932082 6.144225 5.894670 4.629254 3.402385 41 H 4.457909 3.726152 4.039145 2.673909 2.143539 42 H 2.759941 4.148496 6.475198 6.207036 7.351452 43 H 3.058116 4.073787 6.035789 6.087851 7.361719 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384276 0.000000 31 C 3.716904 2.452468 1.433680 2.452534 3.717610 32 H 11.926123 13.247657 13.643674 12.776290 11.401873 33 H 11.074092 12.194441 12.175031 11.023326 9.775580 34 H 6.936890 8.213851 8.682443 7.986577 6.666450 35 H 8.197777 9.056172 8.980372 8.024220 7.046394 36 H 6.270703 7.329764 7.304843 6.205659 4.916501 37 H 2.911656 4.247230 5.289110 5.314834 4.316035 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631926 9.740286 9.747656 8.640856 7.374823 43 H 8.487801 9.693690 9.917534 8.980696 7.666796 31 32 33 34 35 31 C 0.000000 32 H 15.054340 0.000000 33 H 13.461823 4.166409 0.000000 34 H 10.072722 5.610054 6.085712 0.000000 35 H 10.099146 8.022417 6.978587 4.187793 0.000000 36 H 8.618915 6.900816 4.882185 3.961367 5.185155 37 H 6.628382 9.737053 9.759606 5.032182 7.665981 38 H 4.579107 11.772865 11.295682 6.812377 8.525667 39 H 2.673611 14.052492 13.176705 8.981338 9.941107 40 H 2.673770 13.255140 11.196362 8.609864 8.218075 41 H 4.593537 10.782892 8.885349 6.287526 6.417232 42 H 11.050197 5.198670 2.576496 4.789661 6.249067 43 H 11.272990 4.796779 3.545914 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634055 2.243045 0.000000 39 H 8.333333 4.693583 2.450805 0.000000 40 H 6.514269 6.336645 4.950920 4.297965 0.000000 41 H 4.097803 4.789959 4.289936 4.949507 2.475358 42 H 2.495237 7.476680 8.882257 10.717202 8.887376 43 H 3.194525 6.906372 8.551522 10.578240 9.394929 41 42 43 41 H 0.000000 42 H 6.536360 0.000000 43 H 7.010485 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202190 0.0637652 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4151139140 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000000 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 915. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1770 1270. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 915. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1752 1269. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001037 0.000000110 -0.000000496 2 9 0.000000783 0.000001964 -0.000000443 3 9 0.000001167 -0.000000159 0.000000749 4 8 -0.000000443 -0.000000025 -0.000000207 5 1 -0.000000401 0.000000077 -0.000000212 6 7 0.000000895 -0.000000140 0.000000451 7 7 0.000000109 -0.000000055 0.000000096 8 7 0.000000387 -0.000000463 0.000000369 9 7 -0.000000227 -0.000000212 0.000000003 10 7 -0.000000590 -0.000000629 -0.000000167 11 6 0.000000384 0.000000045 0.000000160 12 6 0.000000852 -0.000000414 0.000000612 13 6 0.000000236 -0.000000662 0.000000338 14 6 0.000000117 -0.000000193 0.000000117 15 6 0.000000606 0.000000406 0.000000163 16 6 0.000000296 0.000000898 -0.000000209 17 6 0.000000477 0.000001347 -0.000000271 18 6 0.000001331 0.000001260 0.000000088 19 6 0.000001600 0.000000663 0.000000446 20 6 0.000001249 0.000000421 0.000000316 21 6 0.000000115 -0.000000219 0.000000148 22 6 -0.000000344 -0.000000175 -0.000000136 23 6 -0.000001177 0.000000070 -0.000000590 24 6 -0.000000760 -0.000000193 -0.000000281 25 6 -0.000000734 -0.000000215 -0.000000245 26 6 -0.000001212 -0.000000099 -0.000000561 27 6 -0.000001230 -0.000000345 -0.000000522 28 6 -0.000000633 -0.000000459 -0.000000274 29 6 -0.000000100 -0.000000451 0.000000018 30 6 -0.000000217 -0.000000458 0.000000050 31 6 -0.000000782 -0.000000353 0.000000206 32 1 0.000000208 0.000000311 -0.000000038 33 1 0.000001245 -0.000000641 0.000000852 34 1 -0.000000104 0.000000870 -0.000000419 35 1 0.000001500 0.000001583 0.000000094 36 1 0.000000362 -0.000000551 0.000000402 37 1 -0.000001563 0.000000180 -0.000000818 38 1 -0.000001592 0.000000050 -0.000000756 39 1 -0.000001558 -0.000000117 -0.000000656 40 1 0.000000184 -0.000000660 0.000000375 41 1 0.000000138 -0.000000506 0.000000273 42 1 0.000000600 -0.000000848 0.000000629 43 1 -0.000000139 -0.000001012 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001964 RMS 0.000000658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000066 Search for a local minimum. Step number 47 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 47 DE= 3.64D-12 DEPred=-6.14D-12 R=-5.92D-01 Trust test=-5.92D-01 RLast= 1.94D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00038 0.00154 0.00232 0.00334 0.00937 Eigenvalues --- 0.01162 0.01506 0.01553 0.01565 0.01817 Eigenvalues --- 0.01857 0.01920 0.01986 0.02044 0.02109 Eigenvalues --- 0.02126 0.02156 0.02171 0.02187 0.02216 Eigenvalues --- 0.02227 0.02234 0.02246 0.02259 0.02410 Eigenvalues --- 0.02453 0.02516 0.02543 0.02596 0.02634 Eigenvalues --- 0.02820 0.03613 0.04049 0.05275 0.05565 Eigenvalues --- 0.05717 0.05876 0.06430 0.06579 0.07490 Eigenvalues --- 0.07820 0.08440 0.09206 0.10130 0.12500 Eigenvalues --- 0.13000 0.14551 0.15738 0.15881 0.15940 Eigenvalues --- 0.15993 0.16001 0.16003 0.16015 0.16134 Eigenvalues --- 0.16518 0.17819 0.19741 0.20543 0.21349 Eigenvalues --- 0.21992 0.22345 0.22905 0.22979 0.23982 Eigenvalues --- 0.24148 0.24317 0.24389 0.24594 0.24988 Eigenvalues --- 0.25117 0.25876 0.26062 0.26872 0.27770 Eigenvalues --- 0.29299 0.29869 0.30729 0.31960 0.32352 Eigenvalues --- 0.33238 0.34082 0.34415 0.35009 0.35069 Eigenvalues --- 0.35252 0.35335 0.35365 0.35446 0.35472 Eigenvalues --- 0.35481 0.35627 0.35716 0.35836 0.35911 Eigenvalues --- 0.35997 0.36290 0.36767 0.40516 0.42211 Eigenvalues --- 0.42758 0.43734 0.44119 0.46044 0.46413 Eigenvalues --- 0.46939 0.48034 0.48336 0.49328 0.49687 Eigenvalues --- 0.50910 0.51577 0.52009 0.52962 0.54069 Eigenvalues --- 0.54507 0.56567 0.57106 0.58974 0.60886 Eigenvalues --- 0.65085 0.67737 1.33194 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.10710452D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41218 0.58782 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001489 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 -0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 -0.00000 -0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 -0.00000 -0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 0.00000 -0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 -0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 0.00000 -0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96314 -0.00000 -0.00000 0.00000 0.00000 2.96315 R22 2.77290 -0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 -0.00000 0.00000 -0.00000 -0.00000 2.77552 R25 2.98651 0.00000 0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 -0.00000 -0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 0.00000 -0.00000 0.00000 0.00000 2.05727 R31 2.51989 -0.00000 0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64456 -0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 0.00000 -0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 -0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 -0.00000 0.00000 0.00000 2.70926 R45 2.61590 0.00000 -0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 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0.00000 2.12018 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07434 0.00000 -0.00000 0.00000 0.00000 2.07434 A61 2.10873 0.00000 -0.00000 0.00000 0.00000 2.10873 A62 2.10157 0.00000 -0.00000 -0.00000 -0.00000 2.10157 A63 2.07288 -0.00000 0.00000 -0.00000 0.00000 2.07288 A64 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 0.00000 -0.00000 0.00000 0.00000 2.09876 A66 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A67 2.09400 -0.00000 0.00000 0.00000 0.00000 2.09400 A68 2.09391 0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 0.00000 -0.00000 0.00000 0.00000 2.09528 A70 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A71 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A72 2.09932 0.00000 -0.00000 0.00000 0.00000 2.09932 A73 2.10883 0.00000 -0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 -0.00000 -0.00000 -0.00000 2.07645 A75 2.09790 -0.00000 0.00000 0.00000 0.00000 2.09790 A76 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A77 3.14184 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0.00000 0.00000 0.00000 -0.92345 D37 2.85992 -0.00000 0.00000 0.00000 0.00000 2.85992 D38 1.55136 -0.00000 -0.00000 0.00000 0.00000 1.55136 D39 -0.03813 0.00000 -0.00000 -0.00000 -0.00000 -0.03814 D40 -2.56368 0.00000 -0.00000 -0.00000 -0.00000 -2.56368 D41 2.45032 0.00000 -0.00000 -0.00000 -0.00000 2.45032 D42 -0.07523 0.00000 -0.00000 -0.00000 -0.00000 -0.07523 D43 0.10052 -0.00000 0.00000 0.00000 0.00000 0.10053 D44 2.67384 -0.00000 0.00000 0.00000 0.00000 2.67384 D45 -2.36174 -0.00000 0.00000 0.00000 0.00000 -2.36174 D46 0.21157 -0.00000 0.00000 0.00000 0.00000 0.21157 D47 -2.85263 0.00000 0.00000 0.00000 0.00000 -2.85263 D48 0.30341 0.00000 -0.00000 0.00000 0.00000 0.30341 D49 -0.25728 0.00000 0.00000 0.00000 0.00000 -0.25728 D50 2.89876 -0.00000 -0.00000 0.00000 0.00000 2.89876 D51 2.32185 0.00000 0.00000 0.00000 0.00000 2.32186 D52 -0.80530 0.00000 -0.00000 0.00000 0.00000 -0.80529 D53 0.03046 -0.00000 -0.00000 -0.00000 -0.00000 0.03046 D54 3.04216 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 0.00024 D91 0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00010 D92 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D93 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D94 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D98 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14122 -0.00000 0.00000 -0.00000 0.00000 3.14122 D100 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D103 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 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 0.000062 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.754003D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733228 5.276115 7.319198 2 9 0 -1.124122 7.878326 3.771814 3 9 0 3.834267 9.718499 3.961299 4 8 0 3.139154 5.677382 4.877614 5 1 0 3.376266 5.429701 3.957916 6 7 0 5.318370 7.406718 0.969493 7 7 0 4.494900 6.002084 2.518935 8 7 0 4.996976 7.113130 3.110075 9 7 0 2.017022 7.547519 8.471828 10 7 0 -0.448342 9.374278 15.437618 11 6 0 4.707968 6.228368 1.237033 12 6 0 5.478149 7.936512 2.169341 13 6 0 4.934102 7.260005 4.554924 14 6 0 3.530493 6.987233 5.059299 15 6 0 2.380853 8.044492 4.920574 16 6 0 1.044653 7.520234 4.566570 17 6 0 0.090950 8.347768 4.105457 18 6 0 0.283555 9.778287 4.193653 19 6 0 1.559020 10.217549 4.182537 20 6 0 2.589642 9.395841 4.384416 21 6 0 3.039704 7.615075 6.291401 22 6 0 2.290609 6.927848 7.363301 23 6 0 1.090200 5.482062 8.895655 24 6 0 1.333290 6.743642 9.357388 25 6 0 0.942627 7.293543 10.668642 26 6 0 0.246574 6.522465 11.606392 27 6 0 -0.113302 7.052174 12.832538 28 6 0 0.221004 8.374224 13.142794 29 6 0 0.916071 9.154792 12.215164 30 6 0 1.270818 8.614323 10.991127 31 6 0 -0.149437 8.927599 14.412435 32 1 0 4.413011 5.519295 0.476843 33 1 0 5.925064 8.892350 2.399121 34 1 0 0.837718 6.466669 4.694950 35 1 0 -0.579301 10.398535 4.430190 36 1 0 3.646786 8.420231 6.691240 37 1 0 0.580674 4.667199 9.387360 38 1 0 -0.020352 5.496227 11.383038 39 1 0 -0.652310 6.446742 13.551816 40 1 0 1.175000 10.179357 12.455904 41 1 0 1.809158 9.212579 10.267164 42 1 0 5.278850 8.256575 4.810869 43 1 0 5.595441 6.522452 5.016074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245939 0.000000 3 F 5.951859 5.292236 0.000000 4 O 2.845870 4.923664 4.201600 0.000000 5 H 3.744513 5.126782 4.313186 0.981536 0.000000 6 N 7.596806 7.041386 4.061749 4.797186 4.075664 7 N 5.585372 6.055031 4.040865 2.739862 1.910401 8 N 5.634127 6.204132 2.977317 2.938889 2.485854 9 N 2.562883 5.662715 5.325448 4.204160 5.167988 10 N 9.352162 11.780726 12.254188 11.749504 12.726777 11 C 6.837294 6.569684 4.512870 4.002324 3.132811 12 C 6.900954 6.794210 3.014787 4.231938 3.728406 13 C 4.671469 6.139842 2.757938 2.414676 2.476547 14 C 3.356372 4.910917 2.959340 1.379081 1.913828 15 C 3.719775 3.692168 2.415558 2.485976 2.958833 16 C 3.617618 2.337402 3.602870 2.807096 3.190173 17 C 4.739225 1.344653 3.988999 4.125377 4.396611 18 C 5.669227 2.401948 3.558809 5.043776 5.341408 19 C 5.855489 3.583282 2.339818 4.857270 5.126045 20 C 5.130158 4.058346 1.353599 3.791061 4.065827 21 C 2.869491 4.873916 3.238070 2.400695 3.214699 22 C 1.743800 5.046045 4.663071 2.909009 3.875531 23 C 1.714968 6.074458 7.058695 4.514534 5.441517 24 C 2.543188 6.206852 6.649996 4.946356 5.920684 25 C 3.989215 7.223548 7.696131 6.400993 7.377692 26 C 4.705695 8.068320 9.029597 7.372763 8.335964 27 C 6.079554 9.154289 10.069333 8.703410 9.673077 28 C 6.767523 9.480007 9.958042 9.170701 10.148294 29 C 6.299394 8.779631 8.772680 8.418677 9.386747 30 C 4.984026 7.641721 7.563660 7.035007 8.002548 31 C 8.197059 10.736564 11.212568 10.596771 11.574232 32 H 7.352428 6.861611 5.487231 4.584157 3.633282 33 H 7.406470 7.252831 2.737582 4.923438 4.573419 34 H 3.017620 2.587232 4.482404 2.439867 2.839498 35 H 6.319283 2.661154 4.490200 6.026307 6.368584 36 H 3.733832 5.619455 3.028733 3.327183 4.060481 37 H 2.444679 6.689695 8.095902 5.282433 6.154316 38 H 4.431511 8.051300 9.368452 7.234351 8.165407 39 H 6.775448 9.895478 11.082048 9.497836 10.454985 40 H 7.123141 9.273301 8.913047 9.030844 9.981012 41 H 4.918538 7.250788 6.642360 6.581318 7.521476 42 H 5.267475 6.497750 2.223918 3.351864 3.512631 43 H 4.666307 6.967001 3.798552 2.601280 2.690454 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197790 6.630624 6.149569 0.000000 10 N 15.698819 14.237264 13.665013 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431814 12 C 1.321305 2.197955 1.339576 7.200837 14.602658 13 C 3.608948 2.433211 1.453655 4.892254 12.323712 14 C 4.483189 2.890337 2.442517 3.774900 11.368316 15 C 4.964555 3.795853 3.315032 3.604269 10.971822 16 C 5.587173 4.289731 4.231780 4.024585 11.128621 17 C 6.168125 5.235844 5.155987 4.838940 11.391331 18 C 6.431867 5.899137 5.522095 5.126794 11.275001 19 C 5.688334 5.399733 4.754696 5.073149 11.463745 20 C 4.802528 4.315972 3.553867 4.522291 11.463118 21 C 5.792965 4.353256 3.768779 2.409295 9.945579 22 C 7.090659 5.402205 5.044668 1.299105 8.870257 23 C 9.187261 7.247411 7.169115 2.303202 7.766192 24 C 9.310066 7.570345 7.251761 1.377653 6.860295 25 C 10.641120 8.983553 8.579173 2.458622 5.385850 26 C 11.817303 10.044946 9.752056 3.743090 4.826389 27 C 13.052226 11.344982 10.983849 4.878467 3.505832 28 C 13.232856 11.694427 11.182831 5.072184 2.591206 29 C 12.202505 10.805760 10.184538 4.219951 3.506281 30 C 10.875391 9.433797 8.845835 2.835799 4.827456 31 C 14.591871 13.099002 12.550745 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589193 16.196248 33 H 2.149191 3.226975 2.128950 7.345688 14.520846 34 H 5.902454 4.280871 4.497684 4.101682 11.203261 35 H 7.463908 6.980630 6.605410 5.586056 11.055755 36 H 6.046469 4.896413 4.044287 2.566759 9.704608 37 H 10.040479 8.017377 8.055470 3.346273 7.734410 38 H 11.857228 9.960709 9.809682 4.102906 5.626906 39 H 13.960138 12.182609 11.890688 5.843229 3.488312 40 H 12.521689 11.278949 10.552429 4.848549 3.489127 41 H 10.100613 8.806562 8.111336 2.457410 5.644116 42 H 3.934462 3.309119 2.068724 4.954282 12.123440 43 H 4.151327 2.778071 2.083241 5.079181 12.380177 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070877 3.611973 1.516218 0.000000 15 C 4.720408 4.144175 2.695961 1.568029 0.000000 16 C 5.116113 5.057260 3.898162 2.589647 1.478376 17 C 5.834087 5.739302 4.984112 3.819860 2.449499 18 C 6.396793 5.871438 5.300929 4.368287 2.816579 19 C 5.874133 4.961417 4.502990 3.884631 2.437680 20 C 4.942289 3.921693 3.176061 2.672463 1.468741 21 C 5.500245 4.800074 2.594257 1.467357 1.580396 22 C 6.622995 6.176976 3.871093 2.617110 2.687370 23 C 8.502924 8.397721 6.064537 4.789384 4.902357 24 C 8.808753 8.382769 6.024628 4.833282 4.740773 25 C 10.211153 9.655179 7.301407 6.185112 5.972663 26 C 11.292216 10.882410 8.499417 7.339249 7.181357 27 C 12.584874 12.072702 9.697338 8.585145 8.354920 28 C 12.902895 12.175625 9.859325 8.844171 8.507560 29 C 11.977555 11.100240 8.855172 7.920854 7.522593 30 C 10.613629 9.797191 7.528514 6.552872 6.197459 31 C 14.299352 13.510934 11.215782 10.236605 9.862945 32 H 1.080589 3.137197 4.464567 4.892094 5.500276 33 H 3.150964 1.079889 2.879939 4.054625 4.431481 34 H 5.195461 5.483861 4.174848 2.766727 2.218490 35 H 7.452635 6.918504 6.345356 5.378026 3.813726 36 H 5.973168 4.902595 2.750845 2.174911 2.208851 37 H 9.268206 9.315227 7.001958 5.728534 5.882086 38 H 11.217597 11.003668 8.618624 7.404140 7.350026 39 H 13.432578 13.013942 10.621368 9.482132 9.287154 40 H 12.407870 11.373690 9.223825 8.393317 7.924199 41 H 9.942428 8.981346 6.797610 5.919207 5.502480 42 H 4.148715 2.668301 1.085132 2.174787 2.907818 43 H 3.892974 3.180756 1.092709 2.117050 3.557992 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743039 4.083673 3.662322 2.647692 22 C 3.118499 4.179500 4.711682 4.634072 3.879970 23 C 4.785101 5.670694 6.420051 6.697620 6.157699 24 C 4.861929 5.630223 6.080722 6.236832 5.774343 25 C 6.107134 6.701652 6.966622 7.141380 6.828163 26 C 7.154829 7.721398 8.096324 8.395820 8.118078 27 C 8.359795 8.825091 9.067499 9.361559 9.174391 28 C 8.657905 9.038312 9.058832 9.245233 9.130352 29 C 7.822360 8.191427 8.070531 8.128095 8.011215 30 C 6.520975 6.991108 6.966718 7.000735 6.782233 31 C 10.017365 10.326074 10.263268 10.451489 10.405910 32 H 5.663520 6.312473 7.000436 6.629558 5.798398 33 H 5.513525 6.102872 5.985971 4.898884 3.914070 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477832 4.397215 4.403815 3.725951 2.718603 37 H 5.620952 6.456386 7.292880 7.671618 7.171154 38 H 7.189929 7.817088 8.373510 8.754000 8.426136 39 H 9.206885 9.664370 9.977488 10.338876 10.161135 40 H 8.326435 8.617415 8.319875 8.282362 8.231890 41 H 5.995438 6.454980 6.287688 6.172132 5.937125 42 H 4.304685 5.236433 5.258283 4.251748 2.951547 43 H 4.680523 5.870300 6.284343 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615456 2.219634 1.365237 0.000000 25 C 4.864294 3.588324 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975517 4.405987 3.776835 2.419854 28 C 7.447346 6.306965 5.211362 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484442 1.398630 31 C 8.822955 7.722896 6.621427 5.702775 4.228325 32 H 6.331458 7.342474 9.050904 9.478808 10.911659 33 H 5.010647 6.458453 8.786975 8.609229 9.786002 34 H 2.952327 3.073056 4.321935 4.696875 6.031560 35 H 4.930411 5.374495 6.848307 6.426005 7.132708 36 H 1.084756 2.125580 4.475312 3.907885 4.939801 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869495 5.064266 4.650159 3.401998 40 H 6.932082 6.144225 5.894670 4.629254 3.402385 41 H 4.457909 3.726152 4.039145 2.673909 2.143539 42 H 2.759941 4.148496 6.475199 6.207033 7.351447 43 H 3.058116 4.073786 6.035790 6.087846 7.361710 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384276 0.000000 31 C 3.716904 2.452468 1.433681 2.452535 3.717610 32 H 11.926124 13.247658 13.643675 12.776292 11.401874 33 H 11.074090 12.194438 12.175026 11.023320 9.775575 34 H 6.936901 8.213866 8.682463 7.986599 6.666471 35 H 8.197797 9.056200 8.980412 8.024267 7.046435 36 H 6.270701 7.329761 7.304838 6.205653 4.916495 37 H 2.911656 4.247230 5.289110 5.314834 4.316035 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631923 9.740281 9.747647 8.640846 7.374815 43 H 8.487795 9.693681 9.917520 8.980680 7.666781 31 32 33 34 35 31 C 0.000000 32 H 15.054342 0.000000 33 H 13.461818 4.166409 0.000000 34 H 10.072744 5.610051 6.085709 0.000000 35 H 10.099192 8.022414 6.978582 4.187793 0.000000 36 H 8.618910 6.900816 4.882185 3.961369 5.185157 37 H 6.628383 9.737053 9.759605 5.032184 7.665983 38 H 4.579107 11.772865 11.295681 6.812383 8.525676 39 H 2.673612 14.052494 13.176702 8.981351 9.941130 40 H 2.673770 13.255142 11.196355 8.609890 8.218132 41 H 4.593538 10.782893 8.885343 6.287550 6.417281 42 H 11.050188 5.198670 2.576495 4.789662 6.249068 43 H 11.272975 4.796779 3.545915 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634055 2.243045 0.000000 39 H 8.333331 4.693583 2.450805 0.000000 40 H 6.514262 6.336645 4.950920 4.297965 0.000000 41 H 4.097795 4.789959 4.289936 4.949507 2.475358 42 H 2.495238 7.476681 8.882257 10.717198 8.887364 43 H 3.194526 6.906373 8.551520 10.578233 9.394909 41 42 43 41 H 0.000000 42 H 6.536349 0.000000 43 H 7.010468 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202185 0.0637652 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4147357473 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000007 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2432 1680. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1341. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 3105 2922. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 A.U. after 4 cycles NFock= 4 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 -0.000000982 0.000000063 -0.000000520 2 9 0.000000528 0.000001885 -0.000000495 3 9 0.000001434 -0.000000073 0.000000626 4 8 -0.000000425 0.000000008 -0.000000230 5 1 -0.000000391 0.000000070 -0.000000203 6 7 0.000000876 -0.000000118 0.000000463 7 7 0.000000060 -0.000000111 0.000000047 8 7 0.000000421 -0.000000389 0.000000353 9 7 -0.000000297 -0.000000293 -0.000000068 10 7 -0.000000656 -0.000000590 -0.000000117 11 6 0.000000344 0.000000034 0.000000169 12 6 0.000000931 -0.000000442 0.000000598 13 6 0.000000230 -0.000000673 0.000000404 14 6 -0.000000045 -0.000000182 0.000000113 15 6 0.000000479 0.000000215 0.000000067 16 6 0.000000352 0.000000925 -0.000000182 17 6 0.000000939 0.000001357 -0.000000129 18 6 0.000001360 0.000001293 0.000000132 19 6 0.000001387 0.000000801 0.000000370 20 6 0.000001024 0.000000254 0.000000487 21 6 0.000000125 -0.000000250 0.000000144 22 6 -0.000000328 -0.000000079 -0.000000060 23 6 -0.000001135 0.000000056 -0.000000569 24 6 -0.000000721 -0.000000066 -0.000000297 25 6 -0.000000715 -0.000000224 -0.000000250 26 6 -0.000001158 -0.000000111 -0.000000522 27 6 -0.000001152 -0.000000130 -0.000000427 28 6 -0.000000705 -0.000000411 -0.000000134 29 6 -0.000000260 -0.000000532 0.000000155 30 6 -0.000000258 -0.000000453 0.000000047 31 6 -0.000000630 -0.000000523 -0.000000176 32 1 0.000000199 0.000000334 -0.000000035 33 1 0.000001240 -0.000000654 0.000000854 34 1 -0.000000084 0.000001003 -0.000000435 35 1 0.000001542 0.000001569 0.000000102 36 1 0.000000373 -0.000000558 0.000000400 37 1 -0.000001586 0.000000145 -0.000000803 38 1 -0.000001560 0.000000010 -0.000000751 39 1 -0.000001521 -0.000000133 -0.000000678 40 1 0.000000145 -0.000000667 0.000000328 41 1 0.000000116 -0.000000494 0.000000247 42 1 0.000000610 -0.000000845 0.000000628 43 1 -0.000000107 -0.000001026 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001885 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000024 Search for a local minimum. Step number 48 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 48 DE= -2.59D-11 DEPred=-1.75D-11 R= 1.48D+00 Trust test= 1.48D+00 RLast= 3.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00046 0.00161 0.00224 0.00372 0.00928 Eigenvalues --- 0.01250 0.01522 0.01533 0.01583 0.01816 Eigenvalues --- 0.01858 0.01921 0.01987 0.02042 0.02107 Eigenvalues --- 0.02124 0.02149 0.02170 0.02186 0.02216 Eigenvalues --- 0.02225 0.02234 0.02245 0.02254 0.02405 Eigenvalues --- 0.02446 0.02518 0.02538 0.02597 0.02641 Eigenvalues --- 0.02809 0.03667 0.04117 0.05312 0.05586 Eigenvalues --- 0.05725 0.05866 0.06446 0.06613 0.07510 Eigenvalues --- 0.07844 0.08590 0.09183 0.10219 0.12580 Eigenvalues --- 0.13087 0.14463 0.15729 0.15877 0.15941 Eigenvalues --- 0.15999 0.16003 0.16015 0.16019 0.16138 Eigenvalues --- 0.16555 0.17789 0.19709 0.20573 0.21345 Eigenvalues --- 0.21988 0.22407 0.22894 0.22942 0.23966 Eigenvalues --- 0.24121 0.24300 0.24407 0.24591 0.24991 Eigenvalues --- 0.25126 0.25875 0.26039 0.26896 0.27804 Eigenvalues --- 0.29284 0.29916 0.30763 0.32005 0.32311 Eigenvalues --- 0.33254 0.34082 0.34438 0.35008 0.35089 Eigenvalues --- 0.35280 0.35338 0.35389 0.35452 0.35475 Eigenvalues --- 0.35480 0.35631 0.35724 0.35846 0.35908 Eigenvalues --- 0.35998 0.36287 0.36728 0.40534 0.42231 Eigenvalues --- 0.42757 0.43670 0.43909 0.46040 0.46472 Eigenvalues --- 0.46947 0.47985 0.48266 0.49359 0.49785 Eigenvalues --- 0.50930 0.51738 0.52103 0.52927 0.53753 Eigenvalues --- 0.54589 0.56504 0.56936 0.59023 0.60822 Eigenvalues --- 0.65086 0.67449 1.36515 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-7.97801988D-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: 0.91457 0.08543 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001521 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 0.00000 -0.00000 0.00000 0.00000 3.24082 R3 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R4 2.55793 0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 -0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 -0.00000 -0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 -0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 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0.00000 0.00000 2.51989 R32 2.79168 -0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 -0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 -0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 -0.00000 -0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64280 -0.00000 -0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 -0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 -0.00000 -0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55365 -0.00000 -0.00000 -0.00000 -0.00000 1.55365 A2 1.86980 0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79679 -0.00000 -0.00000 -0.00000 -0.00000 1.79679 A4 1.79617 -0.00000 0.00000 0.00000 0.00000 1.79617 A5 1.90787 -0.00000 -0.00000 -0.00000 -0.00000 1.90787 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99788 0.00000 -0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 -0.00000 -0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 0.00000 -0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 -0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93104 -0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88966 0.00000 -0.00000 -0.00000 -0.00000 1.88966 A17 1.90191 0.00000 -0.00000 -0.00000 -0.00000 1.90191 A18 1.96153 0.00000 -0.00000 -0.00000 -0.00000 1.96153 A19 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A20 1.90505 -0.00000 -0.00000 -0.00000 -0.00000 1.90505 A21 1.97114 -0.00000 0.00000 0.00000 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D55 -2.52106 -0.00000 0.00000 0.00000 0.00000 -2.52106 D56 0.49064 -0.00000 0.00000 0.00000 0.00000 0.49064 D57 1.19109 0.00000 0.00000 0.00000 0.00000 1.19109 D58 -2.08040 0.00000 0.00000 0.00000 0.00000 -2.08039 D59 -0.21495 0.00000 0.00000 0.00000 0.00000 -0.21495 D60 -2.56676 0.00000 0.00000 0.00000 0.00000 -2.56676 D61 2.31334 -0.00000 -0.00000 -0.00000 -0.00000 2.31334 D62 -0.03847 -0.00000 -0.00000 -0.00000 -0.00000 -0.03847 D63 3.13312 0.00000 0.00000 0.00000 0.00000 3.13312 D64 -0.20402 -0.00000 0.00000 0.00000 0.00000 -0.20402 D65 -0.02306 0.00000 -0.00000 -0.00000 -0.00000 -0.02306 D66 2.92299 -0.00000 -0.00000 -0.00000 -0.00000 2.92299 D67 -2.84909 0.00000 0.00000 0.00000 0.00000 -2.84909 D68 0.46852 0.00000 0.00000 0.00000 0.00000 0.46852 D69 0.48412 0.00000 0.00000 0.00000 0.00000 0.48412 D70 -2.48146 0.00000 0.00000 0.00000 0.00000 -2.48146 D71 -0.25695 -0.00000 -0.00000 -0.00000 -0.00000 -0.25695 D72 2.69625 -0.00000 -0.00000 -0.00000 -0.00000 2.69625 D73 2.76717 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-0.00000 0.00000 0.00010 D92 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D93 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D94 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D96 -3.14151 0.00000 -0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 0.00000 -0.00000 0.00000 0.00000 -0.00023 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14122 0.00000 -0.00000 0.00000 0.00000 3.14122 D100 -0.00025 0.00000 -0.00000 0.00000 0.00000 -0.00025 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D103 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D104 0.00020 -0.00000 -0.00000 -0.00000 -0.00000 0.00020 D105 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 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 0.000070 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.177002D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733254 5.276106 7.319206 2 9 0 -1.124124 7.878337 3.771847 3 9 0 3.834271 9.718497 3.961297 4 8 0 3.139155 5.677380 4.877610 5 1 0 3.376263 5.429700 3.957911 6 7 0 5.318358 7.406718 0.969483 7 7 0 4.494890 6.002084 2.518926 8 7 0 4.996971 7.113128 3.110066 9 7 0 2.017030 7.547516 8.471827 10 7 0 -0.448377 9.374289 15.437599 11 6 0 4.707954 6.228370 1.237023 12 6 0 5.478144 7.936510 2.169332 13 6 0 4.934105 7.260000 4.554916 14 6 0 3.530498 6.987230 5.059296 15 6 0 2.380860 8.044492 4.920580 16 6 0 1.044656 7.520237 4.566584 17 6 0 0.090951 8.347775 4.105482 18 6 0 0.283561 9.778294 4.193680 19 6 0 1.559027 10.217553 4.182556 20 6 0 2.589648 9.395841 4.384424 21 6 0 3.039717 7.615070 6.291403 22 6 0 2.290624 6.927842 7.363304 23 6 0 1.090221 5.482054 8.895661 24 6 0 1.333301 6.743637 9.357390 25 6 0 0.942629 7.293542 10.668639 26 6 0 0.246575 6.522464 11.606389 27 6 0 -0.113310 7.052176 12.832531 28 6 0 0.220988 8.374229 13.142783 29 6 0 0.916057 9.154797 12.215154 30 6 0 1.270813 8.614324 10.991121 31 6 0 -0.149463 8.927607 14.412420 32 1 0 4.412992 5.519300 0.476833 33 1 0 5.925063 8.892347 2.399112 34 1 0 0.837720 6.466673 4.694963 35 1 0 -0.579292 10.398543 4.430227 36 1 0 3.646803 8.420223 6.691240 37 1 0 0.580700 4.667189 9.387368 38 1 0 -0.020346 5.496224 11.383037 39 1 0 -0.652320 6.446744 13.551808 40 1 0 1.174979 10.179363 12.455891 41 1 0 1.809153 9.212580 10.267158 42 1 0 5.278856 8.256569 4.810861 43 1 0 5.595445 6.522445 5.016061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245948 0.000000 3 F 5.951862 5.292236 0.000000 4 O 2.845869 4.923665 4.201600 0.000000 5 H 3.744513 5.126786 4.313185 0.981536 0.000000 6 N 7.596806 7.041396 4.061747 4.797187 4.075664 7 N 5.585371 6.055036 4.040863 2.739862 1.910400 8 N 5.634125 6.204137 2.977316 2.938888 2.485853 9 N 2.562883 5.662694 5.325449 4.204161 5.167988 10 N 9.352161 11.780673 12.254185 11.749505 12.726778 11 C 6.837294 6.569693 4.512868 4.002324 3.132811 12 C 6.900953 6.794217 3.014786 4.231939 3.728406 13 C 4.671465 6.139844 2.757939 2.414676 2.476547 14 C 3.356370 4.910917 2.959341 1.379081 1.913828 15 C 3.719780 3.692168 2.415558 2.485976 2.958834 16 C 3.617626 2.337403 3.602870 2.807096 3.190176 17 C 4.739234 1.344653 3.988998 4.125378 4.396614 18 C 5.669234 2.401948 3.558809 5.043776 5.341410 19 C 5.855495 3.583282 2.339818 4.857270 5.126046 20 C 5.130163 4.058346 1.353599 3.791061 4.065828 21 C 2.869491 4.873914 3.238073 2.400695 3.214699 22 C 1.743800 5.046039 4.663073 2.909009 3.875532 23 C 1.714968 6.074452 7.058697 4.514534 5.441517 24 C 2.543188 6.206832 6.649997 4.946356 5.920684 25 C 3.989215 7.223516 7.696131 6.400994 7.377693 26 C 4.705695 8.068287 9.029597 7.372764 8.335964 27 C 6.079554 9.154249 10.069332 8.703411 9.673078 28 C 6.767523 9.479962 9.958040 9.170702 10.148295 29 C 6.299394 8.779585 8.772679 8.418678 9.386748 30 C 4.984026 7.641682 7.563659 7.035009 8.002549 31 C 8.197059 10.736513 11.212565 10.596772 11.574233 32 H 7.352429 6.861620 5.487228 4.584157 3.633282 33 H 7.406469 7.252838 2.737583 4.923439 4.573419 34 H 3.017628 2.587232 4.482404 2.439867 2.839500 35 H 6.319290 2.661154 4.490200 6.026307 6.368587 36 H 3.733830 5.619452 3.028737 3.327183 4.060482 37 H 2.444679 6.689691 8.095905 5.282433 6.154316 38 H 4.431511 8.051273 9.368452 7.234352 8.165408 39 H 6.775448 9.895438 11.082047 9.497837 10.454986 40 H 7.123141 9.273252 8.913044 9.030846 9.981013 41 H 4.918538 7.250750 6.642359 6.581320 7.521477 42 H 5.267471 6.497751 2.223919 3.351864 3.512631 43 H 4.666300 6.967002 3.798553 2.601281 2.690454 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197791 6.630625 6.149571 0.000000 10 N 15.698820 14.237266 13.665018 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431814 12 C 1.321305 2.197955 1.339576 7.200839 14.602663 13 C 3.608948 2.433211 1.453655 4.892258 12.323721 14 C 4.483190 2.890337 2.442518 3.774901 11.368318 15 C 4.964557 3.795852 3.315032 3.604264 10.971810 16 C 5.587178 4.289733 4.231782 4.024572 11.128594 17 C 6.168133 5.235848 5.155990 4.838922 11.391289 18 C 6.431874 5.899140 5.522098 5.126776 11.274957 19 C 5.688339 5.399734 4.754697 5.073137 11.463714 20 C 4.802530 4.315972 3.553867 4.522285 11.463102 21 C 5.792966 4.353255 3.768779 2.409295 9.945579 22 C 7.090659 5.402205 5.044669 1.299105 8.870257 23 C 9.187262 7.247410 7.169115 2.303202 7.766191 24 C 9.310067 7.570346 7.251762 1.377653 6.860295 25 C 10.641121 8.983554 8.579176 2.458622 5.385850 26 C 11.817304 10.044947 9.752059 3.743090 4.826389 27 C 13.052227 11.344983 10.983852 4.878467 3.505832 28 C 13.232857 11.694428 11.182835 5.072184 2.591206 29 C 12.202507 10.805762 10.184542 4.219951 3.506280 30 C 10.875392 9.433798 8.845839 2.835799 4.827455 31 C 14.591872 13.099004 12.550750 6.472170 1.157525 32 H 2.150521 2.099984 3.132929 8.589193 16.196245 33 H 2.149191 3.226975 2.128950 7.345691 14.520852 34 H 5.902458 4.280873 4.497686 4.101670 11.203236 35 H 7.463916 6.980633 6.605413 5.586034 11.055698 36 H 6.046470 4.896412 4.044287 2.566763 9.704614 37 H 10.040479 8.017376 8.055470 3.346273 7.734409 38 H 11.857229 9.960709 9.809684 4.102906 5.626906 39 H 13.960138 12.182610 11.890691 5.843229 3.488312 40 H 12.521690 11.278951 10.552434 4.848550 3.489127 41 H 10.100615 8.806564 8.111340 2.457410 5.644116 42 H 3.934462 3.309119 2.068724 4.954286 12.123450 43 H 4.151327 2.778072 2.083241 5.079187 12.380195 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070877 3.611973 1.516218 0.000000 15 C 4.720409 4.144176 2.695960 1.568029 0.000000 16 C 5.116117 5.057264 3.898163 2.589647 1.478376 17 C 5.834093 5.739308 4.984113 3.819860 2.449499 18 C 6.396799 5.871443 5.300930 4.368287 2.816579 19 C 5.874137 4.961422 4.502991 3.884631 2.437680 20 C 4.942290 3.921695 3.176061 2.672463 1.468741 21 C 5.500246 4.800075 2.594257 1.467357 1.580396 22 C 6.622995 6.176977 3.871094 2.617110 2.687369 23 C 8.502924 8.397721 6.064536 4.789384 4.902357 24 C 8.808754 8.382771 6.024631 4.833283 4.740768 25 C 10.211153 9.655181 7.301412 6.185113 5.972656 26 C 11.292216 10.882412 8.499422 7.339249 7.181350 27 C 12.584874 12.072705 9.697345 8.585146 8.354911 28 C 12.902895 12.175628 9.859333 8.844172 8.507550 29 C 11.977555 11.100244 8.855180 7.920856 7.522582 30 C 10.613629 9.797195 7.528521 6.552874 6.197449 31 C 14.299352 13.510938 11.215791 10.236606 9.862933 32 H 1.080589 3.137197 4.464567 4.892094 5.500277 33 H 3.150964 1.079889 2.879939 4.054626 4.431483 34 H 5.195464 5.483864 4.174848 2.766726 2.218489 35 H 7.452641 6.918510 6.345356 5.378026 3.813725 36 H 5.973169 4.902596 2.750844 2.174911 2.208852 37 H 9.268205 9.315227 7.001957 5.728534 5.882087 38 H 11.217596 11.003670 8.618627 7.404140 7.350021 39 H 13.432578 13.013945 10.621375 9.482133 9.287146 40 H 12.407871 11.373694 9.223834 8.393319 7.924187 41 H 9.942429 8.981349 6.797617 5.919209 5.502470 42 H 4.148715 2.668301 1.085132 2.174787 2.907817 43 H 3.892974 3.180756 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638988 3.743037 4.083672 3.662321 2.647693 22 C 3.118495 4.179495 4.711676 4.634069 3.879969 23 C 4.785099 5.670689 6.420047 6.697618 6.157700 24 C 4.861917 5.630207 6.080706 6.236822 5.774338 25 C 6.107117 6.701627 6.966596 7.141363 6.828154 26 C 7.154812 7.721372 8.096298 8.395803 8.118070 27 C 8.359775 8.825060 9.067467 9.361538 9.174380 28 C 8.657882 9.038276 9.058795 9.245208 9.130339 29 C 7.822336 8.191390 8.070492 8.128069 8.011201 30 C 6.520954 6.991076 6.966684 7.000712 6.782222 31 C 10.017340 10.326034 10.263227 10.451460 10.405896 32 H 5.663524 6.312480 7.000442 6.629561 5.798399 33 H 5.513528 6.102877 5.985977 4.898889 3.914073 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477831 4.397213 4.403812 3.725950 2.718604 37 H 5.620951 6.456384 7.292878 7.671618 7.171155 38 H 7.189916 7.817068 8.373490 8.753987 8.426130 39 H 9.206865 9.664339 9.977457 10.338856 10.161125 40 H 8.326409 8.617376 8.319832 8.282332 8.231875 41 H 5.995417 6.454948 6.287654 6.172108 5.937113 42 H 4.304684 5.236433 5.258282 4.251747 2.951547 43 H 4.680523 5.870301 6.284343 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365238 0.000000 25 C 4.864294 3.588323 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975517 4.405986 3.776835 2.419854 28 C 7.447347 6.306965 5.211362 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120047 4.128594 3.772887 2.484441 1.398630 31 C 8.822956 7.722896 6.621426 5.702775 4.228325 32 H 6.331458 7.342474 9.050904 9.478808 10.911657 33 H 5.010648 6.458454 8.786976 8.609231 9.786006 34 H 2.952325 3.073052 4.321932 4.696864 6.031544 35 H 4.930408 5.374488 6.848302 6.425985 7.132676 36 H 1.084756 2.125581 4.475312 3.907888 4.939805 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869495 5.064265 4.650159 3.401998 40 H 6.932082 6.144225 5.894670 4.629254 3.402385 41 H 4.457909 3.726152 4.039145 2.673909 2.143539 42 H 2.759941 4.148496 6.475198 6.207036 7.351453 43 H 3.058116 4.073787 6.035789 6.087851 7.361720 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384276 0.000000 31 C 3.716904 2.452468 1.433680 2.452534 3.717610 32 H 11.926122 13.247656 13.643673 12.776290 11.401873 33 H 11.074093 12.194442 12.175032 11.023326 9.775580 34 H 6.936885 8.213847 8.682442 7.986578 6.666451 35 H 8.197765 9.056159 8.980364 8.024218 7.046393 36 H 6.270704 7.329765 7.304843 6.205659 4.916500 37 H 2.911656 4.247230 5.289110 5.314834 4.316035 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631928 9.740288 9.747657 8.640856 7.374823 43 H 8.487805 9.693694 9.917535 8.980695 7.666794 31 32 33 34 35 31 C 0.000000 32 H 15.054340 0.000000 33 H 13.461823 4.166409 0.000000 34 H 10.072720 5.610054 6.085712 0.000000 35 H 10.099138 8.022421 6.978588 4.187793 0.000000 36 H 8.618915 6.900816 4.882186 3.961367 5.185153 37 H 6.628382 9.737052 9.759605 5.032183 7.665980 38 H 4.579107 11.772864 11.295683 6.812370 8.525651 39 H 2.673611 14.052492 13.176706 8.981332 9.941091 40 H 2.673770 13.255141 11.196362 8.609867 8.218077 41 H 4.593537 10.782892 8.885348 6.287531 6.417238 42 H 11.050199 5.198670 2.576496 4.789661 6.249066 43 H 11.272991 4.796779 3.545914 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634057 2.243045 0.000000 39 H 8.333335 4.693583 2.450805 0.000000 40 H 6.514268 6.336645 4.950920 4.297965 0.000000 41 H 4.097801 4.789959 4.289936 4.949507 2.475358 42 H 2.495237 7.476680 8.882261 10.717205 8.887375 43 H 3.194525 6.906371 8.551528 10.578245 9.394926 41 42 43 41 H 0.000000 42 H 6.536358 0.000000 43 H 7.010481 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202191 0.0637653 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4151625592 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000014 -0.000007 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 208. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2831 1701. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 208. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1155 225. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 A.U. after 3 cycles NFock= 3 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 -0.000001015 0.000000165 -0.000000470 2 9 0.000000685 0.000001949 -0.000000465 3 9 0.000001243 -0.000000132 0.000000712 4 8 -0.000000440 -0.000000042 -0.000000198 5 1 -0.000000408 0.000000080 -0.000000231 6 7 0.000000878 -0.000000152 0.000000528 7 7 0.000000051 -0.000000145 0.000000082 8 7 0.000000423 -0.000000394 0.000000420 9 7 -0.000000179 -0.000000136 -0.000000024 10 7 -0.000000660 -0.000000525 0.000000064 11 6 0.000000400 0.000000104 0.000000095 12 6 0.000000877 -0.000000410 0.000000510 13 6 0.000000259 -0.000000657 0.000000380 14 6 0.000000127 -0.000000144 0.000000127 15 6 0.000000463 0.000000285 0.000000194 16 6 0.000000383 0.000000880 -0.000000175 17 6 0.000000589 0.000001296 -0.000000241 18 6 0.000001248 0.000001303 0.000000084 19 6 0.000001571 0.000000788 0.000000409 20 6 0.000001294 0.000000319 0.000000391 21 6 0.000000102 -0.000000213 0.000000139 22 6 -0.000000365 -0.000000226 -0.000000227 23 6 -0.000001194 0.000000037 -0.000000630 24 6 -0.000000786 -0.000000273 -0.000000246 25 6 -0.000000732 -0.000000214 -0.000000243 26 6 -0.000001223 -0.000000147 -0.000000468 27 6 -0.000001156 -0.000000190 -0.000000464 28 6 -0.000000679 -0.000000379 -0.000000116 29 6 -0.000000239 -0.000000528 0.000000136 30 6 -0.000000235 -0.000000358 0.000000079 31 6 -0.000000628 -0.000000595 -0.000000337 32 1 0.000000206 0.000000307 -0.000000021 33 1 0.000001243 -0.000000658 0.000000862 34 1 -0.000000103 0.000000942 -0.000000423 35 1 0.000001508 0.000001575 0.000000086 36 1 0.000000369 -0.000000558 0.000000392 37 1 -0.000001555 0.000000193 -0.000000815 38 1 -0.000001554 0.000000036 -0.000000755 39 1 -0.000001513 -0.000000131 -0.000000680 40 1 0.000000163 -0.000000678 0.000000331 41 1 0.000000122 -0.000000496 0.000000241 42 1 0.000000594 -0.000000860 0.000000622 43 1 -0.000000133 -0.000001019 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001949 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000035 Search for a local minimum. Step number 49 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 49 DE= 1.91D-11 DEPred=-3.18D-12 R=-6.01D+00 Trust test=-6.01D+00 RLast= 3.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00053 0.00206 0.00305 0.00309 0.00899 Eigenvalues --- 0.01185 0.01507 0.01538 0.01571 0.01818 Eigenvalues --- 0.01860 0.01929 0.01987 0.02042 0.02109 Eigenvalues --- 0.02127 0.02139 0.02171 0.02186 0.02215 Eigenvalues --- 0.02226 0.02234 0.02248 0.02253 0.02406 Eigenvalues --- 0.02445 0.02528 0.02549 0.02593 0.02642 Eigenvalues --- 0.02806 0.03621 0.04145 0.05294 0.05581 Eigenvalues --- 0.05713 0.05867 0.06463 0.06593 0.07507 Eigenvalues --- 0.07788 0.08497 0.09141 0.10070 0.12536 Eigenvalues --- 0.12941 0.14397 0.15737 0.15881 0.15944 Eigenvalues --- 0.15987 0.15999 0.16004 0.16015 0.16126 Eigenvalues --- 0.16543 0.17814 0.19670 0.20388 0.21332 Eigenvalues --- 0.21992 0.22345 0.22902 0.22961 0.23989 Eigenvalues --- 0.24122 0.24293 0.24377 0.24583 0.24986 Eigenvalues --- 0.25114 0.25854 0.26033 0.26829 0.27540 Eigenvalues --- 0.29218 0.29857 0.30646 0.31915 0.32311 Eigenvalues --- 0.33234 0.34093 0.34396 0.35008 0.35070 Eigenvalues --- 0.35269 0.35336 0.35374 0.35447 0.35469 Eigenvalues --- 0.35480 0.35621 0.35715 0.35838 0.35895 Eigenvalues --- 0.35996 0.36273 0.36756 0.40519 0.42223 Eigenvalues --- 0.42755 0.43513 0.44078 0.46035 0.46338 Eigenvalues --- 0.46924 0.47883 0.48269 0.49247 0.49732 Eigenvalues --- 0.50940 0.51422 0.52013 0.52918 0.53816 Eigenvalues --- 0.54434 0.56486 0.56943 0.58962 0.60808 Eigenvalues --- 0.65074 0.67455 1.32239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-2.40184731D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.29177766D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 -0.00000 0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 -0.00000 0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96314 -0.00000 0.00000 0.00000 0.00000 2.96315 R22 2.77290 -0.00000 0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 0.00000 0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 -0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98652 0.00000 0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 0.00000 0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 0.00000 0.00000 0.00000 0.00000 2.05727 R31 2.51989 0.00000 0.00000 0.00000 0.00000 2.51989 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64456 0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 -0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 -0.00000 0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 -0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79617 -0.00000 0.00000 -0.00000 -0.00000 1.79617 A5 1.90787 -0.00000 0.00000 -0.00000 -0.00000 1.90787 A6 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 0.00000 0.00000 0.00000 0.00000 1.99788 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 0.00000 0.00000 -0.00000 -0.00000 1.93104 A16 1.88966 -0.00000 0.00000 0.00000 0.00000 1.88966 A17 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A18 1.96153 -0.00000 0.00000 0.00000 0.00000 1.96153 A19 1.87388 0.00000 0.00000 -0.00000 -0.00000 1.87388 A20 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A21 1.97114 0.00000 0.00000 -0.00000 -0.00000 1.97114 A22 2.00502 -0.00000 0.00000 -0.00000 -0.00000 2.00502 A23 2.00656 0.00000 0.00000 -0.00000 -0.00000 2.00656 A24 2.12703 -0.00000 0.00000 0.00000 0.00000 2.12703 A25 2.10828 -0.00000 0.00000 0.00000 0.00000 2.10828 A26 2.03169 0.00000 0.00000 -0.00000 -0.00000 2.03169 A27 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94695 0.00000 0.00000 0.00000 0.00000 1.94695 A29 2.08076 0.00000 0.00000 0.00000 0.00000 2.08076 A30 2.10293 -0.00000 0.00000 -0.00000 -0.00000 2.10293 A31 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A32 2.08294 -0.00000 0.00000 0.00000 0.00000 2.08294 A33 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10749 0.00000 0.00000 -0.00000 -0.00000 2.10749 A35 2.07241 0.00000 0.00000 0.00000 0.00000 2.07241 A36 2.08697 -0.00000 0.00000 0.00000 0.00000 2.08697 A37 2.03479 -0.00000 0.00000 0.00000 0.00000 2.03479 A38 2.06154 -0.00000 0.00000 -0.00000 -0.00000 2.06153 A39 2.17201 0.00000 0.00000 0.00000 0.00000 2.17201 A40 2.12803 0.00000 0.00000 -0.00000 -0.00000 2.12803 A41 2.05346 0.00000 0.00000 -0.00000 -0.00000 2.05346 A42 2.11350 0.00000 0.00000 -0.00000 -0.00000 2.11350 A43 2.10873 -0.00000 0.00000 0.00000 0.00000 2.10873 A44 2.18929 0.00000 0.00000 0.00000 0.00000 2.18929 A45 2.02629 -0.00000 0.00000 -0.00000 -0.00000 2.02629 A46 2.14644 0.00000 0.00000 0.00000 0.00000 2.14644 A47 1.92981 0.00000 0.00000 -0.00000 -0.00000 1.92981 A48 1.94080 -0.00000 0.00000 -0.00000 -0.00000 1.94080 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19489 0.00000 0.00000 0.00000 0.00000 2.19489 A51 2.09906 -0.00000 0.00000 -0.00000 -0.00000 2.09906 A52 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A53 2.10020 0.00000 0.00000 -0.00000 -0.00000 2.10020 A54 2.24915 -0.00000 0.00000 -0.00000 -0.00000 2.24915 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07772 -0.00000 0.00000 -0.00000 -0.00000 2.07772 A57 2.21202 0.00000 0.00000 0.00000 0.00000 2.21202 A58 2.12018 0.00000 0.00000 0.00000 0.00000 2.12018 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07434 -0.00000 0.00000 -0.00000 -0.00000 2.07434 A61 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A62 2.10157 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 3.14005 D5 -0.81324 -0.00000 0.00000 0.00000 0.00000 -0.81324 D6 1.73350 -0.00000 0.00000 0.00000 0.00000 1.73350 D7 2.95449 0.00000 0.00000 -0.00000 -0.00000 2.95449 D8 -0.00820 0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D10 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D11 -3.13188 -0.00000 0.00000 -0.00000 -0.00000 -3.13188 D12 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D13 3.12649 0.00000 0.00000 -0.00000 -0.00000 3.12649 D14 0.00525 -0.00000 0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00505 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D17 3.13461 0.00000 0.00000 0.00000 0.00000 3.13461 D18 -3.12953 -0.00000 0.00000 0.00000 0.00000 -3.12953 D19 0.01013 -0.00000 0.00000 0.00000 0.00000 0.01014 D20 -0.87099 -0.00000 0.00000 -0.00000 -0.00000 -0.87099 D21 -3.02768 -0.00000 0.00000 -0.00000 -0.00000 -3.02768 D22 1.18541 -0.00000 0.00000 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-0.00000 -2.56369 D41 2.45032 0.00000 0.00000 -0.00000 -0.00000 2.45032 D42 -0.07523 0.00000 0.00000 -0.00000 -0.00000 -0.07523 D43 0.10052 -0.00000 0.00000 0.00000 0.00000 0.10053 D44 2.67384 -0.00000 0.00000 0.00000 0.00000 2.67384 D45 -2.36174 -0.00000 0.00000 0.00000 0.00000 -2.36174 D46 0.21157 -0.00000 0.00000 0.00000 0.00000 0.21157 D47 -2.85263 0.00000 0.00000 0.00001 0.00001 -2.85263 D48 0.30340 0.00000 0.00000 0.00000 0.00000 0.30341 D49 -0.25728 0.00000 0.00000 0.00000 0.00000 -0.25728 D50 2.89876 -0.00000 0.00000 0.00000 0.00000 2.89876 D51 2.32185 0.00000 0.00000 0.00000 0.00000 2.32186 D52 -0.80530 0.00000 0.00000 0.00000 0.00000 -0.80529 D53 0.03046 -0.00000 0.00000 -0.00001 -0.00001 0.03045 D54 3.04216 -0.00000 0.00000 -0.00000 -0.00000 3.04216 D55 -2.52106 0.00000 0.00000 -0.00000 -0.00000 -2.52106 D56 0.49064 -0.00000 0.00000 -0.00000 -0.00000 0.49064 D57 1.19109 -0.00000 0.00000 -0.00001 -0.00001 1.19108 D58 -2.08039 -0.00000 0.00000 -0.00001 -0.00001 -2.08040 D59 -0.21495 -0.00000 0.00000 -0.00000 -0.00000 -0.21496 D60 -2.56676 -0.00000 0.00000 -0.00000 -0.00000 -2.56676 D61 2.31334 -0.00000 0.00000 0.00000 0.00000 2.31334 D62 -0.03847 -0.00000 0.00000 0.00000 0.00000 -0.03847 D63 3.13312 -0.00000 0.00000 -0.00000 -0.00000 3.13311 D64 -0.20402 -0.00000 0.00000 -0.00000 -0.00000 -0.20402 D65 -0.02306 0.00000 0.00000 0.00000 0.00000 -0.02306 D66 2.92299 0.00000 0.00000 0.00000 0.00000 2.92299 D67 -2.84909 -0.00000 0.00000 -0.00000 -0.00000 -2.84909 D68 0.46852 0.00000 0.00000 -0.00000 -0.00000 0.46852 D69 0.48412 -0.00000 0.00000 -0.00000 -0.00000 0.48412 D70 -2.48146 -0.00000 0.00000 -0.00000 -0.00000 -2.48146 D71 -0.25695 0.00000 0.00000 0.00000 0.00000 -0.25695 D72 2.69625 0.00000 0.00000 0.00000 0.00000 2.69625 D73 2.76717 -0.00000 0.00000 0.00000 0.00000 2.76717 D74 -0.24004 -0.00000 0.00000 0.00000 0.00000 -0.24004 D75 -0.09099 -0.00000 0.00000 -0.00003 -0.00003 -0.09102 D76 3.02349 -0.00000 0.00000 -0.00003 -0.00003 3.02346 D77 1.24802 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0.00000 0.00000 0.00000 0.00015 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00022 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D100 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D104 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-9.837392D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733212 5.276123 7.319193 2 9 0 -1.124122 7.878302 3.771787 3 9 0 3.834256 9.718504 3.961299 4 8 0 3.139158 5.677385 4.877618 5 1 0 3.376276 5.429701 3.957923 6 7 0 5.318378 7.406720 0.969500 7 7 0 4.494915 6.002084 2.518945 8 7 0 4.996980 7.113137 3.110083 9 7 0 2.017014 7.547523 8.471827 10 7 0 -0.448309 9.374268 15.437635 11 6 0 4.707986 6.228366 1.237043 12 6 0 5.478149 7.936519 2.169348 13 6 0 4.934100 7.260016 4.554931 14 6 0 3.530490 6.987239 5.059301 15 6 0 2.380844 8.044491 4.920568 16 6 0 1.044650 7.520224 4.566557 17 6 0 0.090945 8.347752 4.105436 18 6 0 0.283541 9.778272 4.193627 19 6 0 1.559004 10.217542 4.182520 20 6 0 2.589629 9.395840 4.384408 21 6 0 3.039692 7.615082 6.291399 22 6 0 2.290598 6.927853 7.363299 23 6 0 1.090187 5.482068 8.895652 24 6 0 1.333281 6.743646 9.357388 25 6 0 0.942625 7.293545 10.668644 26 6 0 0.246547 6.522476 11.606383 27 6 0 -0.113319 7.052183 12.832533 28 6 0 0.221020 8.374220 13.142804 29 6 0 0.916111 9.154780 12.215185 30 6 0 1.270849 8.614313 10.991143 31 6 0 -0.149411 8.927592 14.412449 32 1 0 4.413038 5.519288 0.476854 33 1 0 5.925055 8.892363 2.399126 34 1 0 0.837720 6.466659 4.694939 35 1 0 -0.579320 10.398515 4.430156 36 1 0 3.646769 8.420242 6.691238 37 1 0 0.580662 4.667204 9.387357 38 1 0 -0.020407 5.496248 11.383017 39 1 0 -0.652347 6.446757 13.551803 40 1 0 1.175065 10.179335 12.455935 41 1 0 1.809207 9.212562 10.267188 42 1 0 5.278842 8.256589 4.810874 43 1 0 5.595440 6.522467 5.016086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245931 0.000000 3 F 5.951856 5.292237 0.000000 4 O 2.845871 4.923663 4.201600 0.000000 5 H 3.744514 5.126780 4.313188 0.981536 0.000000 6 N 7.596806 7.041378 4.061751 4.797185 4.075663 7 N 5.585375 6.055030 4.040871 2.739863 1.910401 8 N 5.634129 6.204129 2.977320 2.938888 2.485854 9 N 2.562883 5.662732 5.325447 4.204160 5.167988 10 N 9.352162 11.780775 12.254188 11.749503 12.726777 11 C 6.837295 6.569680 4.512875 4.002323 3.132811 12 C 6.900954 6.794202 3.014788 4.231937 3.728405 13 C 4.671473 6.139841 2.757938 2.414676 2.476547 14 C 3.356373 4.910916 2.959340 1.379081 1.913828 15 C 3.719771 3.692168 2.415558 2.485976 2.958834 16 C 3.617612 2.337402 3.602870 2.807095 3.190173 17 C 4.739218 1.344653 3.988999 4.125376 4.396610 18 C 5.669220 2.401948 3.558809 5.043775 5.341408 19 C 5.855484 3.583282 2.339818 4.857270 5.126046 20 C 5.130154 4.058346 1.353599 3.791061 4.065829 21 C 2.869491 4.873918 3.238068 2.400695 3.214699 22 C 1.743800 5.046050 4.663069 2.909009 3.875532 23 C 1.714968 6.074462 7.058692 4.514535 5.441518 24 C 2.543188 6.206868 6.649994 4.946356 5.920684 25 C 3.989215 7.223574 7.696130 6.400993 7.377693 26 C 4.705695 8.068327 9.029594 7.372765 8.335965 27 C 6.079555 9.154306 10.069330 8.703410 9.673078 28 C 6.767523 9.480048 9.958042 9.170700 10.148294 29 C 6.299394 8.779688 8.772684 8.418675 9.386746 30 C 4.984026 7.641774 7.563663 7.035006 8.002548 31 C 8.197059 10.736609 11.212568 10.596770 11.574232 32 H 7.352429 6.861608 5.487237 4.584157 3.633282 33 H 7.406470 7.252821 2.737578 4.923436 4.573417 34 H 3.017614 2.587232 4.482405 2.439866 2.839497 35 H 6.319276 2.661153 4.490200 6.026307 6.368584 36 H 3.733833 5.619457 3.028729 3.327183 4.060482 37 H 2.444679 6.689698 8.095900 5.282434 6.154317 38 H 4.431512 8.051285 9.368445 7.234354 8.165409 39 H 6.775448 9.895484 11.082044 9.497838 10.454987 40 H 7.123141 9.273373 8.913052 9.030842 9.981011 41 H 4.918537 7.250856 6.642366 6.581315 7.521474 42 H 5.267479 6.497750 2.223917 3.351864 3.512631 43 H 4.666314 6.967000 3.798552 2.601280 2.690453 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197788 6.630625 6.149568 0.000000 10 N 15.698816 14.237263 13.665007 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431814 12 C 1.321305 2.197955 1.339576 7.200834 14.602652 13 C 3.608948 2.433211 1.453655 4.892251 12.323702 14 C 4.483188 2.890338 2.442517 3.774899 11.368314 15 C 4.964553 3.795855 3.315033 3.604274 10.971833 16 C 5.587169 4.289732 4.231779 4.024595 11.128645 17 C 6.168118 5.235844 5.155985 4.838955 11.391368 18 C 6.431861 5.899138 5.522094 5.126808 11.275040 19 C 5.688330 5.399735 4.754695 5.073158 11.463771 20 C 4.802527 4.315976 3.553868 4.522295 11.463130 21 C 5.792963 4.353257 3.768779 2.409295 9.945578 22 C 7.090658 5.402206 5.044668 1.299105 8.870257 23 C 9.187261 7.247412 7.169116 2.303202 7.766192 24 C 9.310065 7.570346 7.251760 1.377653 6.860295 25 C 10.641118 8.983553 8.579171 2.458622 5.385850 26 C 11.817302 10.044948 9.752057 3.743090 4.826389 27 C 13.052225 11.344983 10.983848 4.878467 3.505831 28 C 13.232854 11.694426 11.182826 5.072184 2.591206 29 C 12.202503 10.805758 10.184531 4.219951 3.506280 30 C 10.875389 9.433795 8.845829 2.835799 4.827455 31 C 14.591869 13.099001 12.550740 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589195 16.196251 33 H 2.149191 3.226975 2.128950 7.345684 14.520837 34 H 5.902449 4.280872 4.497683 4.101693 11.203284 35 H 7.463901 6.980631 6.605409 5.586073 11.055805 36 H 6.046468 4.896414 4.044287 2.566756 9.704602 37 H 10.040478 8.017379 8.055471 3.346273 7.734410 38 H 11.857228 9.960712 9.809686 4.102906 5.626905 39 H 13.960137 12.182611 11.890688 5.843229 3.488311 40 H 12.521686 11.278946 10.552419 4.848549 3.489127 41 H 10.100611 8.806558 8.111327 2.457409 5.644116 42 H 3.934462 3.309119 2.068724 4.954278 12.123428 43 H 4.151328 2.778069 2.083241 5.079175 12.380159 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070877 3.611971 1.516218 0.000000 15 C 4.720409 4.144172 2.695961 1.568029 0.000000 16 C 5.116112 5.057255 3.898162 2.589647 1.478376 17 C 5.834084 5.739295 4.984111 3.819859 2.449499 18 C 6.396791 5.871431 5.300929 4.368287 2.816579 19 C 5.874134 4.961413 4.502991 3.884632 2.437680 20 C 4.942291 3.921691 3.176062 2.672463 1.468741 21 C 5.500246 4.800073 2.594257 1.467357 1.580396 22 C 6.622995 6.176975 3.871093 2.617110 2.687370 23 C 8.502924 8.397720 6.064537 4.789385 4.902357 24 C 8.808754 8.382767 6.024626 4.833282 4.740776 25 C 10.211153 9.655176 7.301402 6.185111 5.972669 26 C 11.292217 10.882408 8.499417 7.339249 7.181357 27 C 12.584874 12.072700 9.697336 8.585145 8.354922 28 C 12.902895 12.175620 9.859317 8.844169 8.507569 29 C 11.977555 11.100233 8.855159 7.920852 7.522607 30 C 10.613629 9.797185 7.528502 6.552870 6.197473 31 C 14.299352 13.510929 11.215773 10.236603 9.862955 32 H 1.080589 3.137197 4.464567 4.892095 5.500278 33 H 3.150964 1.079889 2.879939 4.054623 4.431476 34 H 5.195459 5.483857 4.174847 2.766726 2.218490 35 H 7.452632 6.918498 6.345357 5.378027 3.813726 36 H 5.973169 4.902594 2.750845 2.174911 2.208851 37 H 9.268207 9.315227 7.001959 5.728535 5.882085 38 H 11.217597 11.003669 8.618629 7.404141 7.350020 39 H 13.432579 13.013941 10.621369 9.482133 9.287153 40 H 12.407870 11.373682 9.223808 8.393314 7.924218 41 H 9.942428 8.981338 6.797593 5.919204 5.502500 42 H 4.148715 2.668301 1.085132 2.174787 2.907818 43 H 3.892974 3.180758 1.092709 2.117050 3.557992 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638990 3.743040 4.083675 3.662323 2.647691 22 C 3.118502 4.179505 4.711686 4.634074 3.879970 23 C 4.785103 5.670696 6.420053 6.697620 6.157698 24 C 4.861937 5.630236 6.080734 6.236839 5.774345 25 C 6.107147 6.701672 6.966642 7.141392 6.828168 26 C 7.154832 7.721403 8.096328 8.395821 8.118077 27 C 8.359803 8.825104 9.067511 9.361565 9.174392 28 C 8.657926 9.038343 9.058865 9.245254 9.130362 29 C 7.822390 8.191473 8.070580 8.128129 8.011231 30 C 6.521004 6.991151 6.966763 7.000766 6.782249 31 C 10.017387 10.326108 10.263305 10.451513 10.405922 32 H 5.663520 6.312472 7.000435 6.629559 5.798401 33 H 5.513518 6.102863 5.985962 4.898877 3.914065 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477833 4.397216 4.403817 3.725952 2.718602 37 H 5.620953 6.456388 7.292882 7.671619 7.171153 38 H 7.189920 7.817075 8.373496 8.753989 8.426128 39 H 9.206887 9.664374 9.977491 10.338876 10.161133 40 H 8.326474 8.617474 8.319940 8.282408 8.231914 41 H 5.995477 6.455038 6.287752 6.172177 5.937150 42 H 4.304684 5.236433 5.258283 4.251748 2.951548 43 H 4.680522 5.870300 6.284343 5.535452 4.205971 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615456 2.219634 1.365238 0.000000 25 C 4.864293 3.588324 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507567 1.399438 27 C 7.283184 5.975517 4.405987 3.776835 2.419854 28 C 7.447345 6.306965 5.211362 4.269107 2.794645 29 C 6.478542 5.512641 4.953626 3.762260 2.420059 30 C 5.120045 4.128594 3.772887 2.484441 1.398630 31 C 8.822954 7.722896 6.621427 5.702775 4.228325 32 H 6.331458 7.342475 9.050905 9.478810 10.911661 33 H 5.010644 6.458451 8.786973 8.609226 9.785997 34 H 2.952327 3.073060 4.321937 4.696885 6.031574 35 H 4.930413 5.374500 6.848310 6.426019 7.132733 36 H 1.084756 2.125580 4.475312 3.907883 4.939797 37 H 4.931710 3.482991 1.079534 2.208833 2.944551 38 H 6.306999 4.852666 2.724079 2.737088 2.160564 39 H 8.228584 6.869495 5.064266 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457907 3.726152 4.039144 2.673909 2.143539 42 H 2.759941 4.148495 6.475199 6.207030 7.351442 43 H 3.058117 4.073785 6.035790 6.087842 7.361702 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421107 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717610 32 H 11.926125 13.247660 13.643678 12.776295 11.401877 33 H 11.074087 12.194434 12.175019 11.023311 9.775566 34 H 6.936906 8.213875 8.682484 7.986628 6.666498 35 H 8.197803 9.056215 8.980453 8.024329 7.046492 36 H 6.270700 7.329759 7.304833 6.205645 4.916487 37 H 2.911657 4.247231 5.289110 5.314835 4.316035 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631922 9.740278 9.747638 8.640832 7.374801 43 H 8.487796 9.693677 9.917506 8.980657 7.666760 31 32 33 34 35 31 C 0.000000 32 H 15.054345 0.000000 33 H 13.461809 4.166409 0.000000 34 H 10.072766 5.610050 6.085703 0.000000 35 H 10.099238 8.022412 6.978573 4.187793 0.000000 36 H 8.618904 6.900816 4.882182 3.961370 5.185160 37 H 6.628383 9.737054 9.759604 5.032186 7.665985 38 H 4.579107 11.772865 11.295681 6.812376 8.525660 39 H 2.673611 14.052495 13.176699 8.981354 9.941135 40 H 2.673770 13.255146 11.196344 8.609926 8.218214 41 H 4.593537 10.782896 8.885332 6.287585 6.417358 42 H 11.050178 5.198670 2.576495 4.789661 6.249069 43 H 11.272958 4.796778 3.545917 4.768874 7.314009 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634057 2.243046 0.000000 39 H 8.333330 4.693584 2.450806 0.000000 40 H 6.514251 6.336645 4.950920 4.297964 0.000000 41 H 4.097783 4.789959 4.289936 4.949507 2.475359 42 H 2.495238 7.476681 8.882262 10.717198 8.887345 43 H 3.194526 6.906374 8.551530 10.578234 9.394879 41 42 43 41 H 0.000000 42 H 6.536330 0.000000 43 H 7.010438 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202178 0.0637651 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4143171195 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000008 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1752. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3308 1211. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1752. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3270 2668. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000964 0.000000087 -0.000000521 2 9 0.000000590 0.000001904 -0.000000475 3 9 0.000001334 -0.000000127 0.000000684 4 8 -0.000000448 0.000000003 -0.000000204 5 1 -0.000000387 0.000000097 -0.000000192 6 7 0.000000877 -0.000000141 0.000000437 7 7 0.000000063 -0.000000067 0.000000060 8 7 0.000000362 -0.000000426 0.000000278 9 7 -0.000000296 -0.000000292 -0.000000075 10 7 -0.000000694 -0.000000521 -0.000000003 11 6 0.000000360 0.000000043 0.000000183 12 6 0.000000941 -0.000000442 0.000000667 13 6 0.000000275 -0.000000675 0.000000417 14 6 -0.000000035 -0.000000271 0.000000087 15 6 0.000000585 0.000000406 0.000000050 16 6 0.000000329 0.000000896 -0.000000205 17 6 0.000000842 0.000001456 -0.000000166 18 6 0.000001360 0.000001208 0.000000154 19 6 0.000001487 0.000000704 0.000000416 20 6 0.000001021 0.000000305 0.000000358 21 6 0.000000114 -0.000000271 0.000000190 22 6 -0.000000302 -0.000000060 -0.000000036 23 6 -0.000001157 0.000000026 -0.000000503 24 6 -0.000000715 -0.000000077 -0.000000330 25 6 -0.000000708 -0.000000248 -0.000000262 26 6 -0.000001178 -0.000000146 -0.000000488 27 6 -0.000001152 -0.000000207 -0.000000469 28 6 -0.000000688 -0.000000393 -0.000000166 29 6 -0.000000229 -0.000000530 0.000000087 30 6 -0.000000239 -0.000000379 0.000000057 31 6 -0.000000619 -0.000000571 -0.000000217 32 1 0.000000189 0.000000337 -0.000000038 33 1 0.000001246 -0.000000644 0.000000840 34 1 -0.000000093 0.000000951 -0.000000422 35 1 0.000001530 0.000001585 0.000000102 36 1 0.000000364 -0.000000562 0.000000383 37 1 -0.000001598 0.000000146 -0.000000805 38 1 -0.000001560 0.000000015 -0.000000748 39 1 -0.000001526 -0.000000150 -0.000000677 40 1 0.000000143 -0.000000643 0.000000316 41 1 0.000000097 -0.000000496 0.000000265 42 1 0.000000615 -0.000000838 0.000000623 43 1 -0.000000137 -0.000000991 0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001904 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000031 Search for a local minimum. Step number 50 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 50 DE= -5.91D-12 DEPred=-9.84D-12 R= 6.01D-01 Trust test= 6.01D-01 RLast= 8.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00042 0.00188 0.00224 0.00355 0.00939 Eigenvalues --- 0.01208 0.01523 0.01542 0.01578 0.01818 Eigenvalues --- 0.01858 0.01928 0.01990 0.02042 0.02109 Eigenvalues --- 0.02126 0.02144 0.02171 0.02186 0.02215 Eigenvalues --- 0.02227 0.02235 0.02247 0.02254 0.02405 Eigenvalues --- 0.02453 0.02526 0.02551 0.02598 0.02639 Eigenvalues --- 0.02815 0.03650 0.04116 0.05277 0.05584 Eigenvalues --- 0.05726 0.05861 0.06476 0.06603 0.07519 Eigenvalues --- 0.07870 0.08549 0.09177 0.10084 0.12515 Eigenvalues --- 0.13088 0.14370 0.15733 0.15880 0.15944 Eigenvalues --- 0.15997 0.16003 0.16014 0.16024 0.16127 Eigenvalues --- 0.16533 0.17823 0.19670 0.20444 0.21327 Eigenvalues --- 0.21997 0.22385 0.22905 0.22938 0.23980 Eigenvalues --- 0.24134 0.24295 0.24413 0.24564 0.24993 Eigenvalues --- 0.25133 0.25864 0.26039 0.26928 0.27840 Eigenvalues --- 0.29283 0.29886 0.30776 0.31943 0.32289 Eigenvalues --- 0.33244 0.34142 0.34443 0.35009 0.35087 Eigenvalues --- 0.35270 0.35346 0.35387 0.35450 0.35475 Eigenvalues --- 0.35482 0.35630 0.35739 0.35840 0.35916 Eigenvalues --- 0.36000 0.36286 0.36774 0.40554 0.42238 Eigenvalues --- 0.42752 0.43456 0.43997 0.46038 0.46423 Eigenvalues --- 0.46942 0.47997 0.48281 0.49392 0.49769 Eigenvalues --- 0.50965 0.51698 0.52048 0.52889 0.53728 Eigenvalues --- 0.54520 0.56504 0.56936 0.59026 0.60812 Eigenvalues --- 0.65071 0.67508 1.35807 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-2.11866201D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36453 0.63547 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001536 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 -0.00000 0.00000 3.29530 R2 3.24082 0.00000 0.00000 -0.00000 0.00000 3.24082 R3 2.54103 0.00000 0.00000 -0.00000 0.00000 2.54103 R4 2.55793 -0.00000 0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 -0.00000 -0.00000 0.00000 0.00000 2.60609 R7 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 0.00000 0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 -0.00000 -0.00000 0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 0.00000 0.00000 2.49263 R11 2.53143 -0.00000 -0.00000 0.00000 -0.00000 2.53143 R12 2.74701 0.00000 0.00000 -0.00000 0.00000 2.74701 R13 2.45495 -0.00000 -0.00000 0.00000 -0.00000 2.45495 R14 2.60339 -0.00000 -0.00000 0.00000 0.00000 2.60339 R15 2.18741 0.00000 -0.00000 0.00000 0.00000 2.18741 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 -0.00000 2.04069 R18 2.86524 0.00000 0.00000 -0.00000 0.00000 2.86524 R19 2.05060 0.00000 0.00000 -0.00000 0.00000 2.05060 R20 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96315 -0.00000 -0.00000 0.00000 -0.00000 2.96315 R22 2.77290 0.00000 0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 -0.00000 0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 -0.00000 -0.00000 -0.00000 -0.00000 2.77552 R25 2.98651 -0.00000 0.00000 -0.00000 0.00000 2.98651 R26 2.54025 -0.00000 -0.00000 0.00000 0.00000 2.54025 R27 2.04344 0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 -0.00000 0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 -0.00000 -0.00000 0.00000 0.00000 2.54930 R30 2.05727 0.00000 -0.00000 0.00000 0.00000 2.05727 R31 2.51989 -0.00000 -0.00000 0.00000 0.00000 2.51989 R32 2.79168 -0.00000 0.00000 -0.00000 0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64456 0.00000 -0.00000 0.00000 0.00000 2.64456 R38 2.64303 0.00000 -0.00000 0.00000 0.00000 2.64303 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 0.00000 0.00000 -0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 -0.00000 0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 -0.00000 -0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 -0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 0.00000 -0.00000 2.04566 A1 1.55365 0.00000 -0.00000 0.00000 0.00000 1.55365 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 -0.00000 -0.00000 0.00000 0.00000 1.79679 A4 1.79617 0.00000 0.00000 -0.00000 -0.00000 1.79617 A5 1.90787 0.00000 0.00000 -0.00000 0.00000 1.90787 A6 2.09492 0.00000 0.00000 -0.00000 0.00000 2.09492 A7 2.28028 -0.00000 -0.00000 0.00000 -0.00000 2.28028 A8 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 0.00000 -0.00000 0.00000 -0.00000 1.99788 A10 2.15941 -0.00000 -0.00000 0.00000 0.00000 2.15941 A11 2.12589 0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 -0.00000 -0.00000 0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93104 -0.00000 0.00000 -0.00000 -0.00000 1.93104 A16 1.88966 -0.00000 -0.00000 0.00000 -0.00000 1.88966 A17 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A18 1.96153 0.00000 -0.00000 0.00000 0.00000 1.96153 A19 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A20 1.90505 -0.00000 -0.00000 0.00000 -0.00000 1.90505 A21 1.97114 -0.00000 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2.17201 A40 2.12803 -0.00000 0.00000 -0.00000 -0.00000 2.12803 A41 2.05346 -0.00000 0.00000 -0.00000 -0.00000 2.05346 A42 2.11350 0.00000 0.00000 -0.00000 0.00000 2.11350 A43 2.10873 0.00000 -0.00000 0.00000 0.00000 2.10873 A44 2.18929 -0.00000 -0.00000 0.00000 -0.00000 2.18929 A45 2.02629 0.00000 0.00000 -0.00000 0.00000 2.02629 A46 2.14644 0.00000 -0.00000 0.00000 -0.00000 2.14644 A47 1.92981 -0.00000 0.00000 -0.00000 -0.00000 1.92981 A48 1.94080 0.00000 0.00000 -0.00000 0.00000 1.94080 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19489 -0.00000 -0.00000 0.00000 -0.00000 2.19489 A51 2.09906 0.00000 0.00000 -0.00000 0.00000 2.09906 A52 1.93382 -0.00000 -0.00000 -0.00000 -0.00000 1.93382 A53 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A54 2.24915 0.00000 0.00000 -0.00000 0.00000 2.24915 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07772 0.00000 0.00000 -0.00000 0.00000 2.07772 A57 2.21202 -0.00000 -0.00000 0.00000 -0.00000 2.21202 A58 2.12018 -0.00000 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3.14156 A77 3.14184 -0.00000 -0.00000 0.00000 -0.00000 3.14184 D1 0.00920 -0.00000 -0.00000 0.00000 -0.00000 0.00920 D2 3.12517 0.00000 -0.00000 0.00000 -0.00000 3.12517 D3 -0.00783 0.00000 0.00000 -0.00000 0.00000 -0.00783 D4 3.14005 -0.00000 -0.00000 -0.00000 -0.00000 3.14005 D5 -0.81324 0.00000 -0.00000 -0.00000 -0.00000 -0.81324 D6 1.73350 -0.00000 -0.00000 -0.00000 -0.00000 1.73350 D7 2.95449 -0.00000 0.00000 -0.00000 -0.00000 2.95449 D8 -0.00820 -0.00000 0.00000 -0.00000 0.00000 -0.00820 D9 3.13399 -0.00000 -0.00000 0.00000 -0.00000 3.13399 D10 0.00769 -0.00000 -0.00000 0.00000 -0.00000 0.00769 D11 -3.13188 0.00000 0.00000 -0.00000 0.00000 -3.13188 D12 -0.00010 -0.00000 -0.00000 0.00000 -0.00000 -0.00010 D13 3.12649 -0.00000 0.00000 -0.00000 0.00000 3.12649 D14 0.00525 0.00000 0.00000 -0.00000 0.00000 0.00525 D15 -3.13693 0.00000 0.00000 -0.00000 0.00000 -3.13693 D16 -0.00506 0.00000 0.00000 -0.00000 0.00000 -0.00506 D17 3.13461 -0.00000 -0.00000 0.00000 0.00000 3.13461 D18 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0.00000 2.69625 D73 2.76717 0.00000 -0.00000 0.00000 0.00000 2.76717 D74 -0.24004 -0.00000 -0.00000 0.00000 -0.00000 -0.24004 D75 -0.09102 0.00000 0.00002 -0.00001 0.00001 -0.09101 D76 3.02346 0.00000 0.00002 -0.00001 0.00001 3.02347 D77 1.24799 0.00000 0.00002 -0.00001 0.00000 1.24800 D78 -1.92071 0.00000 0.00002 -0.00001 0.00000 -1.92071 D79 -2.68764 0.00000 0.00002 -0.00001 0.00000 -2.68763 D80 0.42684 0.00000 0.00001 -0.00001 0.00000 0.42685 D81 0.00533 -0.00000 -0.00000 0.00000 -0.00000 0.00533 D82 -3.13557 -0.00000 -0.00000 0.00000 -0.00000 -3.13558 D83 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D84 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D85 3.14108 0.00000 0.00001 0.00001 0.00002 3.14110 D86 -0.00052 0.00000 0.00001 0.00001 0.00002 -0.00050 D87 -0.00123 0.00000 0.00001 0.00001 0.00002 -0.00121 D88 3.14035 0.00000 0.00002 0.00001 0.00002 3.14037 D89 -3.14151 0.00000 0.00000 -0.00000 0.00000 -3.14151 D90 0.00023 0.00000 0.00000 0.00000 0.00000 0.00024 D91 0.00009 0.00000 0.00000 0.00000 0.00000 0.00010 D92 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14134 D93 -3.14143 -0.00000 -0.00000 0.00000 -0.00000 -3.14143 D94 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D95 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D96 -3.14151 0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D99 3.14122 0.00000 -0.00000 -0.00000 -0.00000 3.14122 D100 -0.00025 0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D101 0.00012 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14128 D103 3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D104 0.00020 -0.00000 -0.00000 -0.00000 -0.00000 0.00020 D105 0.00012 0.00000 0.00000 -0.00000 0.00000 0.00012 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D108 -0.00022 0.00000 0.00000 -0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 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 0.000088 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-7.211535D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733217 5.276120 7.319194 2 9 0 -1.124121 7.878318 3.771798 3 9 0 3.834264 9.718501 3.961301 4 8 0 3.139155 5.677383 4.877616 5 1 0 3.376269 5.429701 3.957919 6 7 0 5.318375 7.406718 0.969497 7 7 0 4.494906 6.002084 2.518940 8 7 0 4.996977 7.113133 3.110080 9 7 0 2.017018 7.547521 8.471828 10 7 0 -0.448325 9.374273 15.437627 11 6 0 4.707976 6.228367 1.237038 12 6 0 5.478150 7.936514 2.169346 13 6 0 4.934101 7.260008 4.554928 14 6 0 3.530491 6.987235 5.059300 15 6 0 2.380849 8.044492 4.920571 16 6 0 1.044652 7.520231 4.566563 17 6 0 0.090949 8.347763 4.105445 18 6 0 0.283551 9.778282 4.193639 19 6 0 1.559015 10.217547 4.182528 20 6 0 2.589637 9.395841 4.384413 21 6 0 3.039697 7.615078 6.291400 22 6 0 2.290602 6.927850 7.363300 23 6 0 1.090190 5.482066 8.895653 24 6 0 1.333284 6.743644 9.357388 25 6 0 0.942626 7.293544 10.668643 26 6 0 0.246568 6.522467 11.606392 27 6 0 -0.113302 7.052175 12.832540 28 6 0 0.221012 8.374222 13.142799 29 6 0 0.916083 9.154788 12.215171 30 6 0 1.270826 8.614320 10.991132 31 6 0 -0.149424 8.927595 14.412443 32 1 0 4.413022 5.519293 0.476847 33 1 0 5.925063 8.892354 2.399125 34 1 0 0.837718 6.466666 4.694944 35 1 0 -0.579308 10.398528 4.430171 36 1 0 3.646778 8.420235 6.691239 37 1 0 0.580663 4.667203 9.387357 38 1 0 -0.020365 5.496232 11.383035 39 1 0 -0.652314 6.446744 13.551816 40 1 0 1.175018 10.179351 12.455914 41 1 0 1.809168 9.212575 10.267170 42 1 0 5.278847 8.256579 4.810873 43 1 0 5.595440 6.522457 5.016080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245935 0.000000 3 F 5.951857 5.292237 0.000000 4 O 2.845870 4.923663 4.201600 0.000000 5 H 3.744513 5.126780 4.313187 0.981536 0.000000 6 N 7.596806 7.041381 4.061750 4.797186 4.075664 7 N 5.585373 6.055028 4.040868 2.739862 1.910401 8 N 5.634128 6.204129 2.977318 2.938889 2.485854 9 N 2.562883 5.662725 5.325447 4.204160 5.167988 10 N 9.352161 11.780753 12.254187 11.749503 12.726777 11 C 6.837295 6.569680 4.512873 4.002324 3.132812 12 C 6.900954 6.794205 3.014788 4.231938 3.728406 13 C 4.671471 6.139841 2.757938 2.414676 2.476547 14 C 3.356372 4.910916 2.959340 1.379081 1.913828 15 C 3.719773 3.692168 2.415558 2.485976 2.958833 16 C 3.617615 2.337402 3.602870 2.807095 3.190173 17 C 4.739222 1.344653 3.988999 4.125377 4.396610 18 C 5.669224 2.401948 3.558809 5.043775 5.341407 19 C 5.855487 3.583282 2.339818 4.857270 5.126044 20 C 5.130156 4.058346 1.353599 3.791061 4.065827 21 C 2.869491 4.873917 3.238068 2.400695 3.214698 22 C 1.743800 5.046048 4.663070 2.909009 3.875531 23 C 1.714968 6.074461 7.058693 4.514534 5.441517 24 C 2.543188 6.206862 6.649994 4.946356 5.920684 25 C 3.989215 7.223563 7.696130 6.400992 7.377692 26 C 4.705695 8.068332 9.029596 7.372764 8.335964 27 C 6.079554 9.154305 10.069332 8.703410 9.673077 28 C 6.767523 9.480030 9.958041 9.170700 10.148294 29 C 6.299394 8.779656 8.772680 8.418676 9.386746 30 C 4.984026 7.641743 7.563659 7.035007 8.002548 31 C 8.197059 10.736588 11.212567 10.596770 11.574232 32 H 7.352428 6.861607 5.487233 4.584157 3.633283 33 H 7.406471 7.252826 2.737581 4.923438 4.573419 34 H 3.017616 2.587232 4.482405 2.439866 2.839497 35 H 6.319280 2.661153 4.490200 6.026307 6.368583 36 H 3.733833 5.619456 3.028730 3.327183 4.060481 37 H 2.444679 6.689697 8.095901 5.282433 6.154316 38 H 4.431512 8.051306 9.368450 7.234352 8.165408 39 H 6.775448 9.895492 11.082047 9.497837 10.454986 40 H 7.123141 9.273330 8.913047 9.030843 9.981011 41 H 4.918537 7.250812 6.642360 6.581317 7.521475 42 H 5.267477 6.497750 2.223917 3.351864 3.512631 43 H 4.666311 6.967000 3.798552 2.601280 2.690454 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197789 6.630624 6.149568 0.000000 10 N 15.698817 14.237263 13.665009 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431814 12 C 1.321305 2.197955 1.339576 7.200836 14.602655 13 C 3.608948 2.433211 1.453655 4.892253 12.323706 14 C 4.483189 2.890337 2.442517 3.774899 11.368315 15 C 4.964554 3.795853 3.315032 3.604272 10.971828 16 C 5.587171 4.289730 4.231779 4.024591 11.128633 17 C 6.168121 5.235842 5.155985 4.838949 11.391351 18 C 6.431862 5.899135 5.522093 5.126803 11.275023 19 C 5.688331 5.399732 4.754695 5.073155 11.463759 20 C 4.802527 4.315973 3.553867 4.522294 11.463124 21 C 5.792964 4.353256 3.768779 2.409295 9.945578 22 C 7.090658 5.402205 5.044668 1.299105 8.870257 23 C 9.187261 7.247411 7.169115 2.303202 7.766191 24 C 9.310066 7.570346 7.251760 1.377653 6.860295 25 C 10.641119 8.983553 8.579172 2.458622 5.385850 26 C 11.817303 10.044947 9.752056 3.743090 4.826389 27 C 13.052226 11.344982 10.983847 4.878467 3.505832 28 C 13.232855 11.694426 11.182828 5.072184 2.591206 29 C 12.202504 10.805759 10.184535 4.219951 3.506280 30 C 10.875390 9.433796 8.845832 2.835799 4.827455 31 C 14.591870 13.099001 12.550742 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589194 16.196249 33 H 2.149191 3.226975 2.128950 7.345686 14.520841 34 H 5.902452 4.280870 4.497683 4.101688 11.203272 35 H 7.463903 6.980628 6.605409 5.586067 11.055783 36 H 6.046469 4.896413 4.044287 2.566757 9.704605 37 H 10.040479 8.017378 8.055471 3.346273 7.734409 38 H 11.857228 9.960710 9.809683 4.102906 5.626906 39 H 13.960137 12.182609 11.890687 5.843229 3.488311 40 H 12.521687 11.278948 10.552425 4.848549 3.489127 41 H 10.100612 8.806561 8.111333 2.457410 5.644116 42 H 3.934462 3.309119 2.068724 4.954279 12.123433 43 H 4.151327 2.778070 2.083241 5.079178 12.380168 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070877 3.611972 1.516218 0.000000 15 C 4.720408 4.144174 2.695961 1.568029 0.000000 16 C 5.116111 5.057257 3.898162 2.589647 1.478376 17 C 5.834084 5.739298 4.984111 3.819859 2.449499 18 C 6.396790 5.871434 5.300929 4.368287 2.816579 19 C 5.874132 4.961415 4.502990 3.884631 2.437680 20 C 4.942289 3.921692 3.176061 2.672463 1.468741 21 C 5.500245 4.800074 2.594257 1.467357 1.580396 22 C 6.622995 6.176975 3.871093 2.617110 2.687370 23 C 8.502924 8.397721 6.064537 4.789384 4.902357 24 C 8.808754 8.382768 6.024627 4.833282 4.740775 25 C 10.211153 9.655177 7.301404 6.185111 5.972666 26 C 11.292217 10.882409 8.499416 7.339249 7.181359 27 C 12.584874 12.072701 9.697336 8.585144 8.354923 28 C 12.902895 12.175622 9.859321 8.844170 8.507565 29 C 11.977554 11.100237 8.855167 7.920853 7.522599 30 C 10.613629 9.797189 7.528510 6.552871 6.197464 31 C 14.299352 13.510931 11.215777 10.236603 9.862950 32 H 1.080589 3.137197 4.464567 4.892094 5.500276 33 H 3.150964 1.079889 2.879939 4.054625 4.431479 34 H 5.195459 5.483859 4.174847 2.766726 2.218490 35 H 7.452631 6.918500 6.345356 5.378027 3.813726 36 H 5.973168 4.902594 2.750845 2.174911 2.208851 37 H 9.268206 9.315227 7.001958 5.728535 5.882085 38 H 11.217597 11.003668 8.618624 7.404140 7.350027 39 H 13.432579 13.013941 10.621366 9.482132 9.287157 40 H 12.407870 11.373686 9.223818 8.393315 7.924206 41 H 9.942428 8.981343 6.797604 5.919206 5.502486 42 H 4.148715 2.668301 1.085132 2.174787 2.907818 43 H 3.892974 3.180757 1.092709 2.117050 3.557992 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638990 3.743040 4.083675 3.662323 2.647692 22 C 3.118500 4.179503 4.711684 4.634073 3.879970 23 C 4.785103 5.670696 6.420053 6.697621 6.157699 24 C 4.861934 5.630231 6.080730 6.236837 5.774344 25 C 6.107142 6.701664 6.966634 7.141388 6.828166 26 C 7.154835 7.721407 8.096333 8.395826 8.118080 27 C 8.359803 8.825104 9.067512 9.361567 9.174394 28 C 8.657916 9.038329 9.058851 9.245245 9.130357 29 C 7.822373 8.191447 8.070553 8.128110 8.011221 30 C 6.520987 6.991126 6.966737 7.000748 6.782239 31 C 10.017377 10.326093 10.263289 10.451502 10.405916 32 H 5.663519 6.312470 7.000433 6.629556 5.798398 33 H 5.513522 6.102867 5.985967 4.898881 3.914068 34 H 1.081342 2.108008 3.394880 3.853823 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477832 4.397216 4.403816 3.725952 2.718603 37 H 5.620953 6.456387 7.292881 7.671619 7.171153 38 H 7.189932 7.817092 8.373514 8.754002 8.426136 39 H 9.206891 9.664380 9.977499 10.338883 10.161137 40 H 8.326450 8.617439 8.319901 8.282380 8.231899 41 H 5.995451 6.455001 6.287711 6.172148 5.937133 42 H 4.304685 5.236433 5.258283 4.251748 2.951548 43 H 4.680522 5.870300 6.284343 5.535452 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615456 2.219634 1.365238 0.000000 25 C 4.864293 3.588324 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507567 1.399438 27 C 7.283185 5.975517 4.405987 3.776835 2.419854 28 C 7.447346 6.306965 5.211362 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484442 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331458 7.342474 9.050905 9.478809 10.911660 33 H 5.010646 6.458452 8.786975 8.609228 9.786000 34 H 2.952327 3.073058 4.321936 4.696881 6.031568 35 H 4.930413 5.374499 6.848311 6.426014 7.132724 36 H 1.084756 2.125580 4.475312 3.907884 4.939799 37 H 4.931710 3.482991 1.079534 2.208833 2.944551 38 H 6.306999 4.852666 2.724079 2.737087 2.160564 39 H 8.228584 6.869495 5.064266 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457908 3.726152 4.039145 2.673909 2.143539 42 H 2.759941 4.148495 6.475199 6.207031 7.351444 43 H 3.058117 4.073786 6.035790 6.087844 7.361706 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717609 32 H 11.926125 13.247659 13.643676 12.776293 11.401876 33 H 11.074088 12.194435 12.175023 11.023316 9.775571 34 H 6.936907 8.213874 8.682474 7.986612 6.666482 35 H 8.197809 9.056216 8.980436 8.024296 7.046460 36 H 6.270700 7.329759 7.304835 6.205650 4.916492 37 H 2.911656 4.247231 5.289110 5.314835 4.316035 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631921 9.740278 9.747643 8.640841 7.374809 43 H 8.487793 9.693677 9.917513 8.980671 7.666773 31 32 33 34 35 31 C 0.000000 32 H 15.054343 0.000000 33 H 13.461813 4.166409 0.000000 34 H 10.072755 5.610049 6.085706 0.000000 35 H 10.099218 8.022410 6.978577 4.187793 0.000000 36 H 8.618906 6.900816 4.882184 3.961369 5.185159 37 H 6.628383 9.737053 9.759605 5.032185 7.665985 38 H 4.579107 11.772866 11.295680 6.812386 8.525682 39 H 2.673611 14.052495 13.176700 8.981358 9.941144 40 H 2.673770 13.255144 11.196351 8.609904 8.218166 41 H 4.593537 10.782894 8.885339 6.287562 6.417310 42 H 11.050183 5.198670 2.576495 4.789661 6.249069 43 H 11.272966 4.796779 3.545916 4.768874 7.314009 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634054 2.243046 0.000000 39 H 8.333329 4.693583 2.450805 0.000000 40 H 6.514258 6.336645 4.950920 4.297964 0.000000 41 H 4.097791 4.789959 4.289936 4.949507 2.475358 42 H 2.495238 7.476681 8.882256 10.717195 8.887357 43 H 3.194527 6.906374 8.551520 10.578230 9.394898 41 42 43 41 H 0.000000 42 H 6.536343 0.000000 43 H 7.010458 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202181 0.0637651 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4145391990 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000010 0.000009 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2315 1454. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 854. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2863 936. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000995 0.000000068 -0.000000511 2 9 0.000000583 0.000001899 -0.000000482 3 9 0.000001402 -0.000000088 0.000000650 4 8 -0.000000450 0.000000015 -0.000000211 5 1 -0.000000376 0.000000065 -0.000000218 6 7 0.000000877 -0.000000121 0.000000446 7 7 0.000000080 -0.000000121 0.000000061 8 7 0.000000402 -0.000000380 0.000000337 9 7 -0.000000299 -0.000000268 -0.000000013 10 7 -0.000000602 -0.000000645 -0.000000234 11 6 0.000000356 0.000000029 0.000000170 12 6 0.000000912 -0.000000433 0.000000639 13 6 0.000000238 -0.000000668 0.000000402 14 6 0.000000007 -0.000000222 0.000000084 15 6 0.000000503 0.000000238 0.000000138 16 6 0.000000329 0.000000901 -0.000000192 17 6 0.000000855 0.000001412 -0.000000172 18 6 0.000001327 0.000001264 0.000000135 19 6 0.000001366 0.000000779 0.000000379 20 6 0.000001117 0.000000305 0.000000428 21 6 0.000000116 -0.000000246 0.000000150 22 6 -0.000000323 -0.000000109 -0.000000083 23 6 -0.000001133 0.000000078 -0.000000546 24 6 -0.000000744 -0.000000101 -0.000000298 25 6 -0.000000724 -0.000000228 -0.000000249 26 6 -0.000001169 -0.000000098 -0.000000583 27 6 -0.000001226 -0.000000339 -0.000000528 28 6 -0.000000659 -0.000000456 -0.000000253 29 6 -0.000000104 -0.000000448 0.000000005 30 6 -0.000000222 -0.000000490 0.000000023 31 6 -0.000000777 -0.000000330 0.000000273 32 1 0.000000206 0.000000328 -0.000000038 33 1 0.000001231 -0.000000648 0.000000844 34 1 -0.000000088 0.000000974 -0.000000430 35 1 0.000001554 0.000001570 0.000000096 36 1 0.000000374 -0.000000548 0.000000393 37 1 -0.000001579 0.000000158 -0.000000814 38 1 -0.000001606 0.000000048 -0.000000760 39 1 -0.000001578 -0.000000123 -0.000000661 40 1 0.000000190 -0.000000652 0.000000372 41 1 0.000000143 -0.000000510 0.000000286 42 1 0.000000607 -0.000000847 0.000000624 43 1 -0.000000120 -0.000001014 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001899 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000056 Search for a local minimum. Step number 51 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 51 DE= -4.55D-13 DEPred=-7.21D-12 R= 6.31D-02 Trust test= 6.31D-02 RLast= 4.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00057 0.00191 0.00223 0.00350 0.00958 Eigenvalues --- 0.01199 0.01520 0.01553 0.01565 0.01819 Eigenvalues --- 0.01859 0.01929 0.01984 0.02045 0.02109 Eigenvalues --- 0.02126 0.02167 0.02174 0.02192 0.02217 Eigenvalues --- 0.02227 0.02235 0.02248 0.02266 0.02415 Eigenvalues --- 0.02457 0.02528 0.02548 0.02596 0.02645 Eigenvalues --- 0.02854 0.03593 0.04086 0.05266 0.05589 Eigenvalues --- 0.05726 0.05881 0.06493 0.06600 0.07518 Eigenvalues --- 0.07855 0.08470 0.09199 0.10133 0.12527 Eigenvalues --- 0.12977 0.14393 0.15707 0.15883 0.15939 Eigenvalues --- 0.15998 0.16003 0.16014 0.16026 0.16133 Eigenvalues --- 0.16504 0.17784 0.19667 0.20444 0.21351 Eigenvalues --- 0.21992 0.22300 0.22911 0.22987 0.23987 Eigenvalues --- 0.24161 0.24313 0.24410 0.24606 0.24988 Eigenvalues --- 0.25123 0.25893 0.26078 0.26923 0.27769 Eigenvalues --- 0.29334 0.29897 0.30754 0.31962 0.32377 Eigenvalues --- 0.33258 0.34127 0.34430 0.35010 0.35089 Eigenvalues --- 0.35274 0.35332 0.35368 0.35449 0.35476 Eigenvalues --- 0.35484 0.35628 0.35724 0.35846 0.35918 Eigenvalues --- 0.35998 0.36287 0.36775 0.40594 0.42238 Eigenvalues --- 0.42759 0.43852 0.44309 0.46041 0.46396 Eigenvalues --- 0.46932 0.48009 0.48307 0.49288 0.49689 Eigenvalues --- 0.50930 0.51713 0.52100 0.53018 0.54008 Eigenvalues --- 0.54631 0.56507 0.57074 0.59028 0.60805 Eigenvalues --- 0.65083 0.67694 1.36038 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-8.41660545D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.72551007D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00011647 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 3.29530 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.24082 0.00000 0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 -0.00000 0.00000 -0.00000 -0.00000 2.60608 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 -0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96315 -0.00000 0.00000 -0.00000 -0.00000 2.96314 R22 2.77290 -0.00000 0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 -0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 0.00000 0.00000 -0.00000 -0.00000 2.77552 R25 2.98651 0.00000 0.00000 0.00000 0.00000 2.98652 R26 2.54025 -0.00000 0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 -0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 -0.00000 0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 -0.00000 0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 0.00000 0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 -0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64280 0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 0.00000 0.00000 2.70926 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.86980 0.00000 0.00000 0.00001 0.00001 1.86980 A3 1.79679 -0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79617 -0.00000 0.00000 0.00000 0.00000 1.79617 A5 1.90787 0.00000 0.00000 -0.00000 -0.00000 1.90787 A6 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 -0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99788 0.00000 0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 -0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 -0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 -0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88966 -0.00000 0.00000 0.00000 0.00000 1.88966 A17 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A19 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A20 1.90505 -0.00000 0.00000 -0.00000 -0.00000 1.90505 A21 1.97114 0.00000 0.00000 0.00000 0.00000 1.97115 A22 2.00502 -0.00000 0.00000 0.00000 0.00000 2.00502 A23 2.00656 -0.00000 0.00000 0.00000 0.00000 2.00656 A24 2.12703 0.00000 0.00000 -0.00000 -0.00000 2.12703 A25 2.10828 -0.00000 0.00000 -0.00001 -0.00001 2.10827 A26 2.03169 0.00000 0.00000 -0.00000 -0.00000 2.03168 A27 2.15129 0.00000 0.00000 0.00001 0.00001 2.15130 A28 1.94695 -0.00000 0.00000 -0.00000 -0.00000 1.94695 A29 2.08076 -0.00000 0.00000 -0.00001 -0.00001 2.08075 A30 2.10293 0.00000 0.00000 0.00001 0.00001 2.10294 A31 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A32 2.08294 -0.00000 0.00000 -0.00000 -0.00000 2.08293 A33 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09990 A34 2.10749 -0.00000 0.00000 0.00000 0.00000 2.10749 A35 2.07241 0.00000 0.00000 0.00000 0.00000 2.07241 A36 2.08697 0.00000 0.00000 -0.00000 -0.00000 2.08697 A37 2.03479 0.00000 0.00000 -0.00000 -0.00000 2.03479 A38 2.06153 0.00000 0.00000 0.00000 0.00000 2.06154 A39 2.17201 -0.00000 0.00000 -0.00000 -0.00000 2.17201 A40 2.12803 0.00000 0.00000 0.00000 0.00000 2.12803 A41 2.05346 0.00000 0.00000 0.00000 0.00000 2.05346 A42 2.11350 0.00000 0.00000 -0.00000 -0.00000 2.11350 A43 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A44 2.18929 0.00000 0.00000 0.00000 0.00000 2.18929 A45 2.02629 -0.00000 0.00000 0.00000 0.00000 2.02629 A46 2.14644 -0.00000 0.00000 -0.00001 -0.00001 2.14643 A47 1.92981 0.00000 0.00000 0.00000 0.00000 1.92981 A48 1.94080 0.00000 0.00000 0.00000 0.00000 1.94081 A49 1.98896 -0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19489 0.00000 0.00000 -0.00000 -0.00000 2.19489 A51 2.09906 -0.00000 0.00000 0.00000 0.00000 2.09906 A52 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A53 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A54 2.24915 0.00000 0.00000 -0.00000 -0.00000 2.24915 A55 1.99344 0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07772 -0.00000 0.00000 -0.00000 -0.00000 2.07772 A57 2.21202 0.00000 0.00000 0.00000 0.00000 2.21202 A58 2.12018 0.00000 0.00000 0.00000 0.00000 2.12018 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07434 0.00000 0.00000 -0.00000 -0.00000 2.07434 A61 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A62 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 -0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 0.00000 0.00000 -0.00000 -0.00000 2.09876 A66 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A67 2.09400 -0.00000 0.00000 -0.00000 -0.00000 2.09400 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A71 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A72 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 0.00000 0.00000 -0.00000 -0.00000 2.07645 A75 2.09790 -0.00000 0.00000 0.00000 0.00000 2.09790 A76 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00920 0.00000 0.00000 -0.00000 -0.00000 0.00920 D2 3.12517 0.00000 0.00000 -0.00001 -0.00001 3.12516 D3 -0.00783 -0.00000 0.00000 0.00001 0.00001 -0.00782 D4 3.14005 -0.00000 0.00000 0.00002 0.00002 3.14007 D5 -0.81324 0.00000 0.00000 0.00004 0.00004 -0.81320 D6 1.73350 0.00000 0.00000 0.00004 0.00004 1.73355 D7 2.95449 0.00000 0.00000 0.00005 0.00005 2.95454 D8 -0.00820 0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D10 0.00769 -0.00000 0.00000 0.00000 0.00000 0.00769 D11 -3.13188 0.00000 0.00000 0.00000 0.00000 -3.13188 D12 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D13 3.12649 0.00000 0.00000 -0.00000 -0.00000 3.12649 D14 0.00525 -0.00000 0.00000 0.00000 0.00000 0.00525 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00506 0.00000 0.00000 -0.00000 -0.00000 -0.00506 D17 3.13461 -0.00000 0.00000 -0.00000 -0.00000 3.13461 D18 -3.12953 -0.00000 0.00000 0.00000 0.00000 -3.12952 D19 0.01014 -0.00000 0.00000 0.00000 0.00000 0.01014 D20 -0.87099 -0.00000 0.00000 -0.00003 -0.00003 -0.87102 D21 -3.02768 -0.00000 0.00000 -0.00003 -0.00003 -3.02771 D22 1.18541 -0.00000 0.00000 -0.00003 -0.00003 1.18538 D23 2.25194 -0.00000 0.00000 -0.00004 -0.00004 2.25191 D24 0.09525 -0.00000 0.00000 -0.00004 -0.00004 0.09521 D25 -1.97485 -0.00000 0.00000 -0.00003 -0.00003 -1.97488 D26 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D27 -3.12538 -0.00000 0.00000 0.00000 0.00000 -3.12537 D28 0.00162 0.00000 0.00000 0.00001 0.00001 0.00162 D29 -3.14060 0.00000 0.00000 -0.00001 -0.00001 -3.14061 D30 1.15002 -0.00000 0.00000 -0.00002 -0.00002 1.15001 D31 -1.34979 0.00000 0.00000 -0.00002 -0.00002 -1.34981 D32 -2.65835 0.00000 0.00000 -0.00002 -0.00002 -2.65837 D33 -3.01849 -0.00000 0.00000 -0.00002 -0.00002 -3.01851 D34 0.76488 -0.00000 0.00000 -0.00002 -0.00002 0.76486 D35 -0.54368 -0.00000 0.00000 -0.00002 -0.00002 -0.54370 D36 -0.92345 -0.00000 0.00000 -0.00002 -0.00002 -0.92346 D37 2.85992 -0.00000 0.00000 -0.00002 -0.00002 2.85990 D38 1.55136 -0.00000 0.00000 -0.00002 -0.00002 1.55134 D39 -0.03814 0.00000 0.00000 0.00002 0.00002 -0.03812 D40 -2.56369 0.00000 0.00000 0.00001 0.00001 -2.56368 D41 2.45032 0.00000 0.00000 0.00002 0.00002 2.45034 D42 -0.07523 0.00000 0.00000 0.00001 0.00001 -0.07522 D43 0.10053 -0.00000 0.00000 -0.00002 -0.00002 0.10051 D44 2.67384 -0.00000 0.00000 -0.00001 -0.00001 2.67383 D45 -2.36174 -0.00000 0.00000 -0.00001 -0.00001 -2.36175 D46 0.21157 -0.00000 0.00000 -0.00000 -0.00000 0.21157 D47 -2.85263 -0.00000 0.00000 -0.00002 -0.00002 -2.85264 D48 0.30341 -0.00000 0.00000 -0.00002 -0.00002 0.30339 D49 -0.25728 -0.00000 0.00000 -0.00001 -0.00001 -0.25728 D50 2.89876 -0.00000 0.00000 -0.00001 -0.00001 2.89875 D51 2.32186 0.00000 0.00000 -0.00001 -0.00001 2.32184 D52 -0.80529 0.00000 0.00000 -0.00001 -0.00001 -0.80531 D53 0.03045 -0.00000 0.00000 0.00002 0.00002 0.03047 D54 3.04216 -0.00000 0.00000 0.00001 0.00001 3.04217 D55 -2.52106 -0.00000 0.00000 0.00001 0.00001 -2.52106 D56 0.49064 -0.00000 0.00000 0.00000 0.00000 0.49065 D57 1.19108 0.00000 0.00000 0.00002 0.00002 1.19110 D58 -2.08040 -0.00000 0.00000 0.00002 0.00002 -2.08038 D59 -0.21496 -0.00000 0.00000 0.00000 0.00000 -0.21495 D60 -2.56676 -0.00000 0.00000 0.00000 0.00000 -2.56675 D61 2.31334 -0.00000 0.00000 -0.00001 -0.00001 2.31333 D62 -0.03847 -0.00000 0.00000 -0.00001 -0.00001 -0.03847 D63 3.13311 -0.00000 0.00000 0.00000 0.00000 3.13312 D64 -0.20402 -0.00000 0.00000 0.00000 0.00000 -0.20402 D65 -0.02306 0.00000 0.00000 0.00000 0.00000 -0.02306 D66 2.92299 -0.00000 0.00000 0.00000 0.00000 2.92299 D67 -2.84909 0.00000 0.00000 0.00000 0.00000 -2.84908 D68 0.46852 -0.00000 0.00000 0.00000 0.00000 0.46852 D69 0.48412 0.00000 0.00000 0.00000 0.00000 0.48412 D70 -2.48146 0.00000 0.00000 0.00000 0.00000 -2.48146 D71 -0.25695 -0.00000 0.00000 -0.00000 -0.00000 -0.25696 D72 2.69625 0.00000 0.00000 -0.00000 -0.00000 2.69625 D73 2.76717 -0.00000 0.00000 -0.00000 -0.00000 2.76717 D74 -0.24004 0.00000 0.00000 -0.00000 -0.00000 -0.24004 D75 -0.09101 -0.00000 0.00000 0.00007 0.00007 -0.09094 D76 3.02347 0.00000 0.00000 0.00007 0.00007 3.02353 D77 1.24800 -0.00000 0.00000 0.00007 0.00007 1.24807 D78 -1.92071 -0.00000 0.00000 0.00006 0.00006 -1.92064 D79 -2.68763 -0.00000 0.00000 0.00006 0.00006 -2.68757 D80 0.42685 -0.00000 0.00000 0.00006 0.00006 0.42691 D81 0.00533 0.00000 0.00000 -0.00001 -0.00001 0.00532 D82 -3.13558 0.00000 0.00000 0.00001 0.00001 -3.13557 D83 3.13996 -0.00000 0.00000 -0.00002 -0.00002 3.13994 D84 -0.00095 -0.00000 0.00000 -0.00001 -0.00001 -0.00096 D85 3.14110 -0.00000 0.00000 -0.00020 -0.00020 3.14090 D86 -0.00050 -0.00000 0.00000 -0.00021 -0.00021 -0.00071 D87 -0.00121 -0.00000 0.00000 -0.00022 -0.00022 -0.00142 D88 3.14037 -0.00000 0.00000 -0.00022 -0.00022 3.14015 D89 -3.14151 0.00000 0.00000 -0.00001 -0.00001 -3.14152 D90 0.00024 -0.00000 0.00000 -0.00003 -0.00003 0.00021 D91 0.00010 0.00000 0.00000 -0.00001 -0.00001 0.00008 D92 -3.14134 -0.00000 0.00000 -0.00002 -0.00002 -3.14137 D93 -3.14143 0.00000 0.00000 0.00001 0.00001 -3.14142 D94 0.00009 -0.00000 0.00000 0.00001 0.00001 0.00010 D95 0.00015 0.00000 0.00000 0.00001 0.00001 0.00016 D96 -3.14151 -0.00000 0.00000 0.00001 0.00001 -3.14150 D97 -0.00023 -0.00000 0.00000 0.00001 0.00001 -0.00022 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14122 0.00000 0.00000 0.00002 0.00002 3.14123 D100 -0.00025 0.00000 0.00000 0.00001 0.00001 -0.00024 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D103 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D104 0.00020 0.00000 0.00000 0.00001 0.00001 0.00020 D105 0.00012 0.00000 0.00000 -0.00001 -0.00001 0.00012 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 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 0.000643 0.000006 NO RMS Displacement 0.000116 0.000004 NO Predicted change in Energy=-9.506534D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733366 5.276076 7.319240 2 9 0 -1.124154 7.878274 3.771935 3 9 0 3.834215 9.718517 3.961264 4 8 0 3.139189 5.677386 4.877603 5 1 0 3.376325 5.429693 3.957915 6 7 0 5.318316 7.406726 0.969455 7 7 0 4.494949 6.002067 2.518930 8 7 0 4.996972 7.113150 3.110048 9 7 0 2.017030 7.547525 8.471815 10 7 0 -0.448404 9.374300 15.437576 11 6 0 4.707984 6.228345 1.237022 12 6 0 5.478084 7.936545 2.169294 13 6 0 4.934107 7.260040 4.554895 14 6 0 3.530509 6.987242 5.059287 15 6 0 2.380856 8.044487 4.920585 16 6 0 1.044652 7.520210 4.566619 17 6 0 0.090922 8.347732 4.105542 18 6 0 0.283510 9.778254 4.193739 19 6 0 1.558968 10.217534 4.182582 20 6 0 2.589607 9.395840 4.384424 21 6 0 3.039738 7.615075 6.291400 22 6 0 2.290661 6.927839 7.363308 23 6 0 1.090314 5.482030 8.895686 24 6 0 1.333328 6.743636 9.357389 25 6 0 0.942630 7.293548 10.668627 26 6 0 0.246391 6.522536 11.606293 27 6 0 -0.113500 7.052251 12.832433 28 6 0 0.220971 8.374241 13.142764 29 6 0 0.916216 9.154746 12.215214 30 6 0 1.270980 8.614270 10.991183 31 6 0 -0.149485 8.927621 14.412399 32 1 0 4.413056 5.519245 0.476845 33 1 0 5.924947 8.892413 2.399054 34 1 0 0.837740 6.466640 4.694998 35 1 0 -0.579347 10.398488 4.430309 36 1 0 3.646820 8.420235 6.691231 37 1 0 0.580842 4.667146 9.387415 38 1 0 -0.020682 5.496351 11.382874 39 1 0 -0.652654 6.446871 13.551646 40 1 0 1.175271 10.179265 12.456010 41 1 0 1.809457 9.212477 10.267281 42 1 0 5.278835 8.256621 4.810826 43 1 0 5.595469 6.522507 5.016045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245972 0.000000 3 F 5.951878 5.292235 0.000000 4 O 2.845870 4.923667 4.201605 0.000000 5 H 3.744519 5.126835 4.313199 0.981536 0.000000 6 N 7.596796 7.041425 4.061755 4.797170 4.075645 7 N 5.585372 6.055121 4.040903 2.739862 1.910395 8 N 5.634117 6.204167 2.977333 2.938883 2.485841 9 N 2.562884 5.662623 5.325453 4.204167 5.167997 10 N 9.352162 11.780573 12.254185 11.749511 12.726786 11 C 6.837291 6.569770 4.512900 4.002313 3.132797 12 C 6.900939 6.794218 3.014778 4.231923 3.728386 13 C 4.671452 6.139850 2.757947 2.414677 2.476538 14 C 3.356367 4.910916 2.959351 1.379080 1.913831 15 C 3.719797 3.692169 2.415559 2.485978 2.958858 16 C 3.617649 2.337402 3.602869 2.807097 3.190216 17 C 4.739256 1.344653 3.988999 4.125380 4.396659 18 C 5.669254 2.401949 3.558808 5.043777 5.341451 19 C 5.855514 3.583282 2.339818 4.857273 5.126079 20 C 5.130180 4.058346 1.353600 3.791064 4.065852 21 C 2.869491 4.873907 3.238086 2.400697 3.214706 22 C 1.743801 5.046013 4.663084 2.909014 3.875540 23 C 1.714968 6.074428 7.058707 4.514537 5.441523 24 C 2.543189 6.206763 6.650002 4.946362 5.920693 25 C 3.989216 7.223424 7.696133 6.401000 7.377701 26 C 4.705697 8.068059 9.029577 7.372776 8.335976 27 C 6.079556 9.154035 10.069313 8.703422 9.673089 28 C 6.767525 9.479861 9.958040 9.170709 10.148304 29 C 6.299394 8.779604 8.772699 8.418679 9.386753 30 C 4.984025 7.641721 7.563683 7.035009 8.002554 31 C 8.197060 10.736413 11.212564 10.596779 11.574241 32 H 7.352431 6.861729 5.487268 4.584149 3.633274 33 H 7.406448 7.252800 2.737537 4.923419 4.573396 34 H 3.017654 2.587234 4.482402 2.439863 2.839536 35 H 6.319309 2.661155 4.490200 6.026308 6.368627 36 H 3.733823 5.619448 3.028758 3.327184 4.060483 37 H 2.444678 6.689690 8.095918 5.282435 6.154321 38 H 4.431515 8.050937 9.368416 7.234369 8.165422 39 H 6.775450 9.895148 11.082016 9.497852 10.454999 40 H 7.123141 9.273353 8.913080 9.030844 9.981017 41 H 4.918535 7.250909 6.642407 6.581313 7.521478 42 H 5.267460 6.497746 2.223921 3.351865 3.512623 43 H 4.666278 6.967011 3.798560 2.601290 2.690443 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184396 1.354973 0.000000 9 N 8.197788 6.630638 6.149577 0.000000 10 N 15.698819 14.237279 13.665024 7.611655 0.000000 11 C 1.353764 1.319043 2.091559 7.830946 15.431821 12 C 1.321305 2.197955 1.339576 7.200834 14.602661 13 C 3.608949 2.433209 1.453655 4.892265 12.323728 14 C 4.483185 2.890350 2.442519 3.774903 11.368319 15 C 4.964558 3.795895 3.315041 3.604245 10.971792 16 C 5.587188 4.289794 4.231800 4.024528 11.128548 17 C 6.168159 5.235927 5.156019 4.838861 11.391212 18 C 6.431907 5.899220 5.522127 5.126713 11.274872 19 C 5.688368 5.399805 4.754724 5.073095 11.463658 20 C 4.802545 4.316027 3.553887 4.522265 11.463077 21 C 5.792964 4.353270 3.768779 2.409296 9.945579 22 C 7.090655 5.402216 5.044669 1.299105 8.870256 23 C 9.187252 7.247413 7.169111 2.303201 7.766192 24 C 9.310062 7.570356 7.251766 1.377653 6.860294 25 C 10.641117 8.983565 8.579181 2.458621 5.385850 26 C 11.817299 10.044964 9.752079 3.743089 4.826388 27 C 13.052223 11.345000 10.983871 4.878467 3.505829 28 C 13.232855 11.694441 11.182841 5.072184 2.591205 29 C 12.202506 10.805768 10.184534 4.219950 3.506281 30 C 10.875391 9.433804 8.845828 2.835798 4.827456 31 C 14.591871 13.099016 12.550756 6.472170 1.157525 32 H 2.150521 2.099985 3.132929 8.589203 16.196256 33 H 2.149191 3.226975 2.128949 7.345677 14.520842 34 H 5.902457 4.280920 4.497694 4.101632 11.203197 35 H 7.463952 6.980714 6.605442 5.585959 11.055588 36 H 6.046472 4.896423 4.044287 2.566772 9.704620 37 H 10.040468 8.017376 8.055462 3.346272 7.734410 38 H 11.857222 9.960731 9.809717 4.102907 5.626904 39 H 13.960134 12.182630 11.890718 5.843229 3.488308 40 H 12.521691 11.278954 10.552416 4.848549 3.489129 41 H 10.100614 8.806562 8.111314 2.457407 5.644118 42 H 3.934464 3.309120 2.068724 4.954295 12.123460 43 H 4.151330 2.778054 2.083239 5.079197 12.380204 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481926 2.538634 0.000000 14 C 4.070882 3.611964 1.516218 0.000000 15 C 4.720438 4.144162 2.695957 1.568028 0.000000 16 C 5.116164 5.057254 3.898165 2.589645 1.478377 17 C 5.834164 5.739307 4.984119 3.819859 2.449500 18 C 6.396875 5.871445 5.300933 4.368287 2.816578 19 C 5.874203 4.961422 4.502994 3.884634 2.437679 20 C 4.942336 3.921688 3.176064 2.672467 1.468741 21 C 5.500255 4.800066 2.594251 1.467356 1.580398 22 C 6.623000 6.176968 3.871092 2.617110 2.687366 23 C 8.502921 8.397710 6.064531 4.789382 4.902358 24 C 8.808757 8.382765 6.024636 4.833284 4.740755 25 C 10.211157 9.655177 7.301420 6.185114 5.972637 26 C 11.292217 10.882417 8.499460 7.339256 7.181293 27 C 12.584876 12.072710 9.697379 8.585152 8.354860 28 C 12.902901 12.175625 9.859341 8.844174 8.507530 29 C 11.977564 11.100232 8.855160 7.920852 7.522596 30 C 10.613638 9.797182 7.528496 6.552869 6.197471 31 C 14.299359 13.510935 11.215798 10.236608 9.862914 32 H 1.080589 3.137197 4.464566 4.892103 5.500319 33 H 3.150965 1.079889 2.879940 4.054608 4.431442 34 H 5.195496 5.483848 4.174845 2.766720 2.218489 35 H 7.452721 6.918513 6.345357 5.378023 3.813724 36 H 5.973178 4.902591 2.750835 2.174912 2.208855 37 H 9.268201 9.315214 7.001947 5.728531 5.882096 38 H 11.217594 11.003682 8.618691 7.404152 7.349936 39 H 13.432578 13.013955 10.621425 9.482142 9.287076 40 H 12.407882 11.373677 9.223793 8.393312 7.924225 41 H 9.942439 8.981326 6.797559 5.919198 5.502532 42 H 4.148716 2.668303 1.085132 2.174787 2.907805 43 H 3.892965 3.180766 1.092709 2.117052 3.557988 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411875 1.446120 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436815 2.723919 2.345354 1.333469 0.000000 21 C 2.638984 3.743031 4.083665 3.662320 2.647697 22 C 3.118479 4.179473 4.711655 4.634057 3.879967 23 C 4.785090 5.670672 6.420030 6.697610 6.157700 24 C 4.861880 5.630151 6.080650 6.236787 5.774323 25 C 6.107068 6.701552 6.966518 7.141312 6.828131 26 C 7.154690 7.721191 8.096113 8.395675 8.118001 27 C 8.359664 8.824891 9.067290 9.361414 9.174315 28 C 8.657834 9.038197 9.058709 9.245151 9.130313 29 C 7.822353 8.191408 8.070511 8.128088 8.011219 30 C 6.520983 6.991111 6.966721 7.000745 6.782248 31 C 10.017292 10.325956 10.263141 10.451403 10.405870 32 H 5.663590 6.312576 7.000543 6.629648 5.798459 33 H 5.513489 6.102838 5.985935 4.898846 3.914029 34 H 1.081343 2.108009 3.394881 3.853822 3.427201 35 H 3.307633 2.181819 1.088659 2.160209 3.324106 36 H 3.477829 4.397210 4.403809 3.725953 2.718613 37 H 5.620957 6.456386 7.292880 7.671624 7.171164 38 H 7.189734 7.816802 8.373224 8.753803 8.426026 39 H 9.206716 9.664112 9.977221 10.338690 10.161035 40 H 8.326472 8.617462 8.319926 8.282409 8.231926 41 H 5.995519 6.455089 6.287808 6.172232 5.937193 42 H 4.304676 5.236427 5.258273 4.251739 2.951539 43 H 4.680527 5.870307 6.284345 5.535452 4.205971 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890044 2.424743 0.000000 24 C 3.615457 2.219634 1.365237 0.000000 25 C 4.864294 3.588323 2.539040 1.474582 0.000000 26 C 6.102829 4.727181 3.023616 2.507566 1.399438 27 C 7.283186 5.975517 4.405989 3.776836 2.419854 28 C 7.447346 6.306965 5.211363 4.269107 2.794646 29 C 6.478542 5.512640 4.953626 3.762260 2.420059 30 C 5.120045 4.128593 3.772887 2.484441 1.398629 31 C 8.822955 7.722896 6.621428 5.702776 4.228326 32 H 6.331473 7.342484 9.050905 9.478814 10.911664 33 H 5.010627 6.458436 8.786957 8.609218 9.785994 34 H 2.952320 3.073038 4.321924 4.696831 6.031502 35 H 4.930398 5.374461 6.848278 6.425915 7.132578 36 H 1.084757 2.125582 4.475310 3.907893 4.939812 37 H 4.931709 3.482990 1.079534 2.208833 2.944551 38 H 6.307001 4.852667 2.724081 2.737088 2.160564 39 H 8.228586 6.869495 5.064268 4.650160 3.401998 40 H 6.932080 6.144223 5.894670 4.629253 3.402385 41 H 4.457905 3.726149 4.039143 2.673907 2.143538 42 H 2.759934 4.148495 6.475195 6.207043 7.351463 43 H 3.058104 4.073782 6.035780 6.087858 7.361732 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421107 1.397463 0.000000 30 C 2.409044 2.783323 2.406124 1.384277 0.000000 31 C 3.716904 2.452467 1.433680 2.452535 3.717610 32 H 11.926119 13.247655 13.643683 12.776308 11.401891 33 H 11.074095 12.194443 12.175021 11.023302 9.775554 34 H 6.936773 8.213747 8.682401 7.986596 6.666480 35 H 8.197536 9.055937 8.980254 8.024235 7.046432 36 H 6.270727 7.329785 7.304850 6.205650 4.916488 37 H 2.911658 4.247233 5.289112 5.314835 4.316034 38 H 1.083652 2.128536 3.381991 3.867095 3.397533 39 H 2.144389 1.083715 2.155264 3.402939 3.867034 40 H 3.867363 3.403063 2.154165 1.083850 2.145714 41 H 3.387021 3.865791 3.390328 2.143748 1.082517 42 H 8.631971 9.740327 9.747667 8.640835 7.374797 43 H 8.487875 9.693755 9.917546 8.980653 7.666744 31 32 33 34 35 31 C 0.000000 32 H 15.054350 0.000000 33 H 13.461813 4.166409 0.000000 34 H 10.072681 5.610103 6.085672 0.000000 35 H 10.099027 8.022529 6.978546 4.187794 0.000000 36 H 8.618921 6.900830 4.882171 3.961364 5.185146 37 H 6.628385 9.737052 9.759586 5.032191 7.665977 38 H 4.579107 11.772851 11.295696 6.812197 8.525327 39 H 2.673611 14.052484 13.176715 8.981195 9.940796 40 H 2.673770 13.255166 11.196329 8.609925 8.218189 41 H 4.593538 10.782918 8.885308 6.287622 6.417417 42 H 11.050208 5.198671 2.576496 4.789652 6.249054 43 H 11.273001 4.796766 3.545934 4.768876 7.314005 36 37 38 39 40 36 H 0.000000 37 H 5.545746 0.000000 38 H 6.634092 2.243049 0.000000 39 H 8.333363 4.693586 2.450806 0.000000 40 H 6.514248 6.336645 4.950920 4.297963 0.000000 41 H 4.097766 4.789957 4.289935 4.949507 2.475360 42 H 2.495229 7.476672 8.882330 10.717261 8.887331 43 H 3.194504 6.906354 8.551647 10.578339 9.394846 41 42 43 41 H 0.000000 42 H 6.536295 0.000000 43 H 7.010372 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202190 0.0637654 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4150999097 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000164 -0.000114 0.000079 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 592. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1762 1300. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 592. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 3276 2662. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000808 0.000000471 -0.000000602 2 9 0.000000599 0.000001960 -0.000000502 3 9 0.000001080 -0.000000395 0.000000836 4 8 -0.000000558 -0.000000455 0.000000368 5 1 -0.000000590 0.000000389 -0.000000484 6 7 0.000000678 -0.000000528 0.000000702 7 7 -0.000000117 -0.000000103 0.000000324 8 7 0.000000035 -0.000000813 -0.000000020 9 7 -0.000000002 -0.000000144 0.000000251 10 7 -0.000001048 0.000000247 0.000001481 11 6 0.000000715 0.000000610 -0.000000358 12 6 0.000001048 -0.000000105 0.000000751 13 6 0.000000683 -0.000000953 0.000000546 14 6 0.000001410 0.000000552 -0.000000011 15 6 -0.000000378 -0.000000317 0.000000530 16 6 0.000000794 0.000000507 -0.000000302 17 6 0.000000707 0.000002018 -0.000000229 18 6 0.000000881 0.000001061 0.000000078 19 6 0.000001488 0.000000481 0.000000528 20 6 0.000001984 0.000000672 0.000000195 21 6 -0.000000657 -0.000000137 -0.000000229 22 6 -0.000000245 -0.000000365 -0.000000259 23 6 -0.000001733 -0.000000210 -0.000000148 24 6 -0.000000478 -0.000000222 -0.000000585 25 6 -0.000000764 -0.000000448 -0.000000286 26 6 -0.000001400 -0.000000306 -0.000000025 27 6 -0.000001174 -0.000000688 -0.000000800 28 6 -0.000000486 -0.000000022 -0.000000284 29 6 -0.000000190 -0.000000709 -0.000000148 30 6 -0.000000153 0.000000309 0.000000237 31 6 -0.000000338 -0.000001478 -0.000001694 32 1 0.000000156 0.000000263 0.000000090 33 1 0.000001320 -0.000000687 0.000000717 34 1 -0.000000156 0.000001114 -0.000000328 35 1 0.000001532 0.000001550 0.000000051 36 1 0.000000310 -0.000000546 0.000000231 37 1 -0.000001568 0.000000231 -0.000000841 38 1 -0.000001508 0.000000094 -0.000000725 39 1 -0.000001532 -0.000000178 -0.000000674 40 1 0.000000186 -0.000000559 0.000000294 41 1 0.000000047 -0.000000543 0.000000379 42 1 0.000000594 -0.000000846 0.000000578 43 1 -0.000000364 -0.000000771 0.000000368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002018 RMS 0.000000757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001802 RMS 0.000000191 Search for a local minimum. Step number 52 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 52 DE= 1.05D-10 DEPred=-9.51D-11 R=-1.10D+00 Trust test=-1.10D+00 RLast= 4.81D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00035 0.00199 0.00275 0.00351 0.00913 Eigenvalues --- 0.01268 0.01518 0.01534 0.01569 0.01817 Eigenvalues --- 0.01859 0.01927 0.01992 0.02039 0.02109 Eigenvalues --- 0.02126 0.02144 0.02170 0.02186 0.02216 Eigenvalues --- 0.02228 0.02235 0.02248 0.02264 0.02405 Eigenvalues --- 0.02450 0.02527 0.02548 0.02600 0.02644 Eigenvalues --- 0.02805 0.03694 0.04168 0.05309 0.05602 Eigenvalues --- 0.05739 0.05870 0.06516 0.06627 0.07529 Eigenvalues --- 0.07789 0.08546 0.09189 0.10322 0.12600 Eigenvalues --- 0.13077 0.14482 0.15697 0.15879 0.15947 Eigenvalues --- 0.15997 0.16003 0.16009 0.16017 0.16144 Eigenvalues --- 0.16537 0.17854 0.19701 0.20626 0.21351 Eigenvalues --- 0.21977 0.22380 0.22891 0.22966 0.23971 Eigenvalues --- 0.24147 0.24282 0.24405 0.24584 0.24994 Eigenvalues --- 0.25141 0.25851 0.26044 0.26946 0.27948 Eigenvalues --- 0.29265 0.29893 0.30710 0.32032 0.32304 Eigenvalues --- 0.33240 0.34140 0.34434 0.35009 0.35091 Eigenvalues --- 0.35283 0.35347 0.35399 0.35465 0.35476 Eigenvalues --- 0.35490 0.35630 0.35740 0.35837 0.35925 Eigenvalues --- 0.35997 0.36292 0.36770 0.40542 0.42210 Eigenvalues --- 0.42759 0.43540 0.43965 0.46038 0.46491 Eigenvalues --- 0.46950 0.48053 0.48303 0.49370 0.49771 Eigenvalues --- 0.50999 0.51761 0.52122 0.52954 0.53819 Eigenvalues --- 0.54733 0.56549 0.57002 0.59071 0.60763 Eigenvalues --- 0.65090 0.67605 1.35011 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-2.98441783D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63077 0.36923 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006031 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R4 2.55793 -0.00000 -0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60608 0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 -0.00000 0.00000 0.00000 2.49691 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00000 -0.00000 0.00000 2.53143 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96314 0.00000 0.00000 0.00000 0.00000 2.96314 R22 2.77290 0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 -0.00000 -0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 -0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98652 -0.00000 -0.00000 -0.00000 -0.00000 2.98652 R26 2.54025 0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 -0.00000 -0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 0.00000 0.00000 -0.00000 0.00000 2.54930 R30 2.05727 -0.00000 0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 0.00000 0.00000 -0.00000 0.00000 2.51989 R32 2.79168 0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 -0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 -0.00000 0.00000 0.00000 2.64082 R44 2.70926 -0.00000 -0.00000 0.00000 0.00000 2.70926 R45 2.61590 -0.00000 -0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00001 1.86980 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79617 -0.00000 -0.00000 -0.00000 -0.00000 1.79617 A5 1.90787 0.00000 0.00000 0.00000 0.00000 1.90787 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 -0.00000 -0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 -0.00000 -0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 0.00000 0.00000 0.00000 0.00000 1.99788 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 -0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 -0.00000 -0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93104 -0.00000 -0.00000 -0.00000 -0.00000 1.93104 A16 1.88966 -0.00000 -0.00000 -0.00000 -0.00000 1.88966 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90191 A18 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A19 1.87388 -0.00000 -0.00000 -0.00000 -0.00000 1.87388 A20 1.90505 -0.00000 0.00000 0.00000 0.00000 1.90505 A21 1.97115 0.00000 -0.00000 -0.00000 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D37 2.85990 0.00000 0.00001 0.00001 0.00002 2.85992 D38 1.55134 -0.00000 0.00001 0.00001 0.00002 1.55136 D39 -0.03812 -0.00000 -0.00001 -0.00001 -0.00002 -0.03814 D40 -2.56368 -0.00000 -0.00000 -0.00001 -0.00001 -2.56369 D41 2.45034 -0.00000 -0.00001 -0.00001 -0.00002 2.45032 D42 -0.07522 -0.00000 -0.00000 -0.00001 -0.00001 -0.07523 D43 0.10051 0.00000 0.00001 0.00001 0.00001 0.10053 D44 2.67383 0.00000 0.00000 0.00000 0.00000 2.67384 D45 -2.36175 0.00000 0.00000 0.00001 0.00001 -2.36174 D46 0.21157 -0.00000 0.00000 0.00000 0.00000 0.21157 D47 -2.85264 0.00000 0.00001 0.00001 0.00001 -2.85263 D48 0.30339 0.00000 0.00001 0.00001 0.00001 0.30340 D49 -0.25728 -0.00000 0.00000 0.00000 0.00000 -0.25728 D50 2.89875 -0.00000 0.00000 0.00000 0.00000 2.89876 D51 2.32184 -0.00000 0.00000 0.00000 0.00001 2.32185 D52 -0.80531 -0.00000 0.00001 0.00000 0.00001 -0.80530 D53 0.03047 0.00000 -0.00001 -0.00000 -0.00001 0.03046 D54 3.04217 0.00000 -0.00000 -0.00000 -0.00001 3.04216 D55 -2.52106 0.00000 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0.00000 0.00000 0.00000 0.00009 D92 -3.14137 0.00000 0.00001 -0.00000 0.00001 -3.14136 D93 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D94 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D95 0.00016 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D96 -3.14150 0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D97 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14123 0.00000 -0.00001 0.00000 -0.00001 3.14123 D100 -0.00024 -0.00000 -0.00000 0.00000 -0.00000 -0.00025 D101 0.00012 -0.00000 -0.00000 0.00000 -0.00000 0.00012 D102 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D103 -3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D104 0.00020 -0.00000 -0.00000 0.00000 -0.00000 0.00020 D105 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000272 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-1.020736D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733248 5.276119 7.319206 2 9 0 -1.124135 7.878236 3.771804 3 9 0 3.834216 9.718511 3.961276 4 8 0 3.139185 5.677388 4.877627 5 1 0 3.376304 5.429703 3.957931 6 7 0 5.318377 7.406731 0.969495 7 7 0 4.494929 6.002096 2.518948 8 7 0 4.996981 7.113158 3.110079 9 7 0 2.017018 7.547530 8.471826 10 7 0 -0.448304 9.374271 15.437636 11 6 0 4.707998 6.228372 1.237044 12 6 0 5.478142 7.936539 2.169339 13 6 0 4.934101 7.260045 4.554927 14 6 0 3.530497 6.987248 5.059300 15 6 0 2.380835 8.044483 4.920565 16 6 0 1.044647 7.520194 4.566563 17 6 0 0.090927 8.347706 4.105444 18 6 0 0.283502 9.778229 4.193631 19 6 0 1.558958 10.217517 4.182513 20 6 0 2.589597 9.395832 4.384397 21 6 0 3.039693 7.615091 6.291397 22 6 0 2.290611 6.927857 7.363302 23 6 0 1.090218 5.482065 8.895662 24 6 0 1.333293 6.743650 9.357390 25 6 0 0.942629 7.293551 10.668643 26 6 0 0.246437 6.522522 11.606331 27 6 0 -0.113429 7.052227 12.832481 28 6 0 0.221023 8.374224 13.142803 29 6 0 0.916225 9.154745 12.215234 30 6 0 1.270962 8.614279 10.991192 31 6 0 -0.149408 8.927595 14.412449 32 1 0 4.413057 5.519286 0.476859 33 1 0 5.925037 8.892389 2.399111 34 1 0 0.837734 6.466626 4.694949 35 1 0 -0.579367 10.398461 4.430165 36 1 0 3.646759 8.420262 6.691230 37 1 0 0.580712 4.667194 9.387376 38 1 0 -0.020614 5.496329 11.382920 39 1 0 -0.652547 6.446834 13.551710 40 1 0 1.175265 10.179269 12.456024 41 1 0 1.809405 9.212499 10.267275 42 1 0 5.278827 8.256625 4.810862 43 1 0 5.595455 6.522511 5.016085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245923 0.000000 3 F 5.951858 5.292235 0.000000 4 O 2.845872 4.923665 4.201601 0.000000 5 H 3.744514 5.126783 4.313186 0.981536 0.000000 6 N 7.596808 7.041393 4.061751 4.797187 4.075665 7 N 5.585374 6.055034 4.040866 2.739862 1.910401 8 N 5.634130 6.204135 2.977319 2.938889 2.485854 9 N 2.562883 5.662722 5.325452 4.204160 5.167988 10 N 9.352161 11.780768 12.254196 11.749502 12.726777 11 C 6.837296 6.569690 4.512871 4.002324 3.132812 12 C 6.900956 6.794214 3.014789 4.231939 3.728407 13 C 4.671473 6.139843 2.757939 2.414676 2.476548 14 C 3.356373 4.910917 2.959341 1.379081 1.913828 15 C 3.719770 3.692168 2.415558 2.485976 2.958833 16 C 3.617608 2.337402 3.602869 2.807096 3.190174 17 C 4.739212 1.344653 3.988998 4.125378 4.396613 18 C 5.669213 2.401948 3.558809 5.043776 5.341410 19 C 5.855479 3.583281 2.339818 4.857270 5.126046 20 C 5.130153 4.058346 1.353599 3.791062 4.065828 21 C 2.869491 4.873916 3.238072 2.400695 3.214699 22 C 1.743800 5.046045 4.663073 2.909009 3.875532 23 C 1.714968 6.074448 7.058695 4.514535 5.441518 24 C 2.543188 6.206852 6.649997 4.946356 5.920684 25 C 3.989215 7.223556 7.696134 6.400993 7.377693 26 C 4.705695 8.068224 9.029583 7.372768 8.335966 27 C 6.079554 9.154217 10.069323 8.703413 9.673079 28 C 6.767523 9.480036 9.958048 9.170700 10.148294 29 C 6.299394 8.779753 8.772704 8.418673 9.386745 30 C 4.984025 7.641846 7.563684 7.035003 8.002546 31 C 8.197059 10.736600 11.212575 10.596770 11.574232 32 H 7.352429 6.861618 5.487232 4.584157 3.633283 33 H 7.406473 7.252835 2.737585 4.923439 4.573419 34 H 3.017611 2.587232 4.482403 2.439866 2.839497 35 H 6.319266 2.661154 4.490200 6.026307 6.368586 36 H 3.733834 5.619455 3.028736 3.327183 4.060482 37 H 2.444679 6.689689 8.095903 5.282434 6.154317 38 H 4.431512 8.051108 9.368423 7.234359 8.165412 39 H 6.775448 9.895346 11.082028 9.497842 10.454988 40 H 7.123141 9.273493 8.913084 9.030838 9.981009 41 H 4.918536 7.251004 6.642404 6.581309 7.521471 42 H 5.267480 6.497749 2.223918 3.351864 3.512631 43 H 4.666315 6.967002 3.798553 2.601281 2.690456 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197791 6.630624 6.149569 0.000000 10 N 15.698819 14.237262 13.665007 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830940 15.431815 12 C 1.321305 2.197955 1.339576 7.200837 14.602655 13 C 3.608948 2.433211 1.453655 4.892252 12.323700 14 C 4.483190 2.890337 2.442518 3.774900 11.368314 15 C 4.964558 3.795853 3.315033 3.604273 10.971834 16 C 5.587177 4.289732 4.231781 4.024591 11.128644 17 C 6.168132 5.235847 5.155990 4.838946 11.391364 18 C 6.431876 5.899141 5.522099 5.126797 11.275032 19 C 5.688342 5.399736 4.754699 5.073151 11.463767 20 C 4.802533 4.315974 3.553869 4.522294 11.463132 21 C 5.792966 4.353256 3.768779 2.409295 9.945578 22 C 7.090660 5.402205 5.044669 1.299105 8.870257 23 C 9.187263 7.247412 7.169117 2.303202 7.766191 24 C 9.310068 7.570346 7.251761 1.377653 6.860294 25 C 10.641121 8.983553 8.579172 2.458622 5.385850 26 C 11.817305 10.044952 9.752067 3.743089 4.826389 27 C 13.052227 11.344986 10.983857 4.878467 3.505832 28 C 13.232857 11.694425 11.182827 5.072183 2.591206 29 C 12.202506 10.805753 10.184522 4.219951 3.506280 30 C 10.875392 9.433790 8.845819 2.835799 4.827455 31 C 14.591872 13.099000 12.550740 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589195 16.196252 33 H 2.149191 3.226975 2.128950 7.345688 14.520840 34 H 5.902455 4.280870 4.497683 4.101691 11.203285 35 H 7.463918 6.980634 6.605414 5.586058 11.055792 36 H 6.046470 4.896413 4.044287 2.566757 9.704601 37 H 10.040481 8.017379 8.055472 3.346273 7.734409 38 H 11.857230 9.960720 9.809704 4.102906 5.626906 39 H 13.960139 12.182617 11.890703 5.843229 3.488311 40 H 12.521690 11.278938 10.552405 4.848549 3.489127 41 H 10.100614 8.806549 8.111308 2.457409 5.644116 42 H 3.934462 3.309119 2.068723 4.954279 12.123427 43 H 4.151327 2.778072 2.083241 5.079175 12.380156 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070878 3.611973 1.516218 0.000000 15 C 4.720410 4.144177 2.695960 1.568028 0.000000 16 C 5.116116 5.057262 3.898162 2.589647 1.478376 17 C 5.834093 5.739307 4.984113 3.819860 2.449499 18 C 6.396800 5.871444 5.300930 4.368287 2.816579 19 C 5.874140 4.961424 4.502991 3.884631 2.437680 20 C 4.942292 3.921697 3.176062 2.672463 1.468741 21 C 5.500246 4.800075 2.594257 1.467357 1.580396 22 C 6.622996 6.176977 3.871093 2.617111 2.687370 23 C 8.502925 8.397723 6.064539 4.789385 4.902354 24 C 8.808755 8.382770 6.024628 4.833282 4.740773 25 C 10.211154 9.655179 7.301404 6.185112 5.972666 26 C 11.292217 10.882417 8.499437 7.339253 7.181329 27 C 12.584874 12.072708 9.697353 8.585148 8.354900 28 C 12.902896 12.175622 9.859317 8.844170 8.507569 29 C 11.977556 11.100231 8.855141 7.920849 7.522630 30 C 10.613631 9.797182 7.528482 6.552867 6.197499 31 C 14.299353 13.510931 11.215772 10.236603 9.862956 32 H 1.080589 3.137197 4.464567 4.892095 5.500278 33 H 3.150964 1.079889 2.879938 4.054626 4.431483 34 H 5.195461 5.483862 4.174847 2.766726 2.218490 35 H 7.452643 6.918511 6.345356 5.378025 3.813725 36 H 5.973169 4.902596 2.750844 2.174911 2.208852 37 H 9.268207 9.315229 7.001959 5.728535 5.882085 38 H 11.217596 11.003682 8.618665 7.404147 7.349972 39 H 13.432578 13.013952 10.621396 9.482137 9.287118 40 H 12.407873 11.373675 9.223777 8.393309 7.924258 41 H 9.942430 8.981329 6.797553 5.919197 5.502554 42 H 4.148715 2.668300 1.085132 2.174787 2.907817 43 H 3.892974 3.180755 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772645 2.378497 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638990 3.743038 4.083672 3.662320 2.647692 22 C 3.118500 4.179500 4.711679 4.634069 3.879970 23 C 4.785096 5.670685 6.420040 6.697611 6.157696 24 C 4.861930 5.630222 6.080718 6.236829 5.774342 25 C 6.107140 6.701658 6.966624 7.141381 6.828165 26 C 7.154776 7.721320 8.096241 8.395760 8.118044 27 C 8.359757 8.825033 9.067435 9.361511 9.174364 28 C 8.657923 9.038334 9.058853 9.245248 9.130362 29 C 7.822431 8.191527 8.070637 8.128173 8.011261 30 C 6.521050 6.991213 6.966827 7.000816 6.782283 31 C 10.017386 10.326102 10.263296 10.451508 10.405923 32 H 5.663523 6.312480 7.000444 6.629565 5.798402 33 H 5.513527 6.102876 5.985978 4.898891 3.914074 34 H 1.081342 2.108008 3.394880 3.853821 3.427202 35 H 3.307634 2.181819 1.088659 2.160210 3.324107 36 H 3.477833 4.397214 4.403813 3.725950 2.718604 37 H 5.620950 6.456380 7.292873 7.671613 7.171152 38 H 7.189822 7.816933 8.373353 8.753887 8.426070 39 H 9.206815 9.664264 9.977376 10.338794 10.161088 40 H 8.326544 8.617575 8.320049 8.282492 8.231967 41 H 5.995571 6.455167 6.287891 6.172286 5.937218 42 H 4.304683 5.236432 5.258282 4.251746 2.951546 43 H 4.680523 5.870301 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615456 2.219634 1.365237 0.000000 25 C 4.864293 3.588323 2.539039 1.474582 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447345 6.306965 5.211361 4.269106 2.794645 29 C 6.478542 5.512641 4.953626 3.762260 2.420059 30 C 5.120045 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331459 7.342475 9.050906 9.478810 10.911661 33 H 5.010648 6.458454 8.786977 8.609230 9.786002 34 H 2.952328 3.073059 4.321932 4.696879 6.031569 35 H 4.930408 5.374491 6.848293 6.425998 7.132709 36 H 1.084756 2.125580 4.475313 3.907885 4.939799 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869495 5.064266 4.650159 3.401998 40 H 6.932080 6.144225 5.894670 4.629254 3.402385 41 H 4.457906 3.726151 4.039144 2.673909 2.143539 42 H 2.759941 4.148495 6.475201 6.207033 7.351444 43 H 3.058115 4.073785 6.035794 6.087845 7.361705 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716904 2.452468 1.433680 2.452534 3.717610 32 H 11.926120 13.247656 13.643678 12.776300 11.401883 33 H 11.074099 12.194445 12.175023 11.023307 9.775562 34 H 6.936855 8.213834 8.682483 7.986666 6.666541 35 H 8.197695 9.056119 8.980435 8.024395 7.046566 36 H 6.270712 7.329768 7.304833 6.205635 4.916475 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631944 9.740297 9.747639 8.640813 7.374780 43 H 8.487834 9.693709 9.917505 8.980623 7.666722 31 32 33 34 35 31 C 0.000000 32 H 15.054346 0.000000 33 H 13.461813 4.166409 0.000000 34 H 10.072767 5.610051 6.085709 0.000000 35 H 10.099223 8.022423 6.978589 4.187793 0.000000 36 H 8.618904 6.900817 4.882186 3.961370 5.185154 37 H 6.628382 9.737054 9.759607 5.032184 7.665972 38 H 4.579107 11.772856 11.295699 6.812283 8.525485 39 H 2.673611 14.052488 13.176715 8.981289 9.940990 40 H 2.673770 13.255155 11.196334 8.609990 8.218345 41 H 4.593538 10.782906 8.885319 6.287669 6.417522 42 H 11.050177 5.198669 2.576495 4.789660 6.249066 43 H 11.272956 4.796780 3.545914 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634076 2.243046 0.000000 39 H 8.333345 4.693583 2.450806 0.000000 40 H 6.514234 6.336645 4.950920 4.297964 0.000000 41 H 4.097756 4.789958 4.289936 4.949507 2.475359 42 H 2.495237 7.476682 8.882301 10.717228 8.887311 43 H 3.194524 6.906376 8.551600 10.578286 9.394821 41 42 43 41 H 0.000000 42 H 6.536285 0.000000 43 H 7.010364 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202179 0.0637650 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4143600049 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000064 0.000036 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 5. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3308 1211. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 5. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 1162 218. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 A.U. after 4 cycles NFock= 4 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 -0.000000929 0.000000093 -0.000000514 2 9 0.000000595 0.000001910 -0.000000479 3 9 0.000001245 -0.000000136 0.000000718 4 8 -0.000000426 0.000000007 -0.000000212 5 1 -0.000000402 0.000000084 -0.000000208 6 7 0.000000823 -0.000000152 0.000000479 7 7 0.000000086 -0.000000151 0.000000098 8 7 0.000000422 -0.000000445 0.000000383 9 7 -0.000000347 -0.000000213 -0.000000142 10 7 -0.000000671 -0.000000576 -0.000000078 11 6 0.000000388 0.000000143 0.000000106 12 6 0.000000908 -0.000000424 0.000000555 13 6 0.000000232 -0.000000657 0.000000416 14 6 0.000000052 -0.000000280 0.000000127 15 6 0.000000499 0.000000483 0.000000058 16 6 0.000000350 0.000000893 -0.000000212 17 6 0.000000782 0.000001376 -0.000000148 18 6 0.000001351 0.000001231 0.000000117 19 6 0.000001620 0.000000735 0.000000427 20 6 0.000001071 0.000000302 0.000000345 21 6 0.000000153 -0.000000262 0.000000167 22 6 -0.000000366 -0.000000139 -0.000000059 23 6 -0.000001167 0.000000006 -0.000000579 24 6 -0.000000699 -0.000000109 -0.000000291 25 6 -0.000000718 -0.000000218 -0.000000251 26 6 -0.000001198 -0.000000138 -0.000000466 27 6 -0.000001126 -0.000000087 -0.000000417 28 6 -0.000000710 -0.000000391 -0.000000104 29 6 -0.000000308 -0.000000576 0.000000182 30 6 -0.000000234 -0.000000385 0.000000077 31 6 -0.000000591 -0.000000570 -0.000000285 32 1 0.000000197 0.000000326 -0.000000023 33 1 0.000001238 -0.000000649 0.000000848 34 1 -0.000000111 0.000000942 -0.000000427 35 1 0.000001495 0.000001602 0.000000111 36 1 0.000000362 -0.000000562 0.000000394 37 1 -0.000001555 0.000000154 -0.000000796 38 1 -0.000001560 0.000000009 -0.000000758 39 1 -0.000001526 -0.000000132 -0.000000693 40 1 0.000000158 -0.000000673 0.000000322 41 1 0.000000133 -0.000000501 0.000000245 42 1 0.000000609 -0.000000850 0.000000625 43 1 -0.000000125 -0.000001021 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001910 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000032 Search for a local minimum. Step number 53 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 53 DE= -5.28D-11 DEPred=-1.02D-10 R= 5.17D-01 Trust test= 5.17D-01 RLast= 2.65D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00034 0.00194 0.00252 0.00327 0.00903 Eigenvalues --- 0.01205 0.01519 0.01532 0.01579 0.01818 Eigenvalues --- 0.01859 0.01925 0.01999 0.02035 0.02109 Eigenvalues --- 0.02125 0.02142 0.02171 0.02190 0.02217 Eigenvalues --- 0.02228 0.02235 0.02248 0.02268 0.02395 Eigenvalues --- 0.02447 0.02525 0.02549 0.02601 0.02645 Eigenvalues --- 0.02798 0.03667 0.04275 0.05326 0.05602 Eigenvalues --- 0.05746 0.05865 0.06510 0.06603 0.07528 Eigenvalues --- 0.07834 0.08462 0.09155 0.10102 0.12506 Eigenvalues --- 0.13002 0.14493 0.15742 0.15885 0.15950 Eigenvalues --- 0.15996 0.16003 0.16006 0.16018 0.16144 Eigenvalues --- 0.16554 0.17827 0.19721 0.20677 0.21317 Eigenvalues --- 0.22000 0.22434 0.22910 0.22986 0.24000 Eigenvalues --- 0.24142 0.24295 0.24396 0.24607 0.24992 Eigenvalues --- 0.25145 0.25822 0.26076 0.26950 0.27926 Eigenvalues --- 0.29254 0.29882 0.30712 0.31986 0.32380 Eigenvalues --- 0.33256 0.34162 0.34415 0.35013 0.35107 Eigenvalues --- 0.35272 0.35345 0.35386 0.35458 0.35477 Eigenvalues --- 0.35487 0.35624 0.35749 0.35825 0.35921 Eigenvalues --- 0.35997 0.36282 0.36793 0.40584 0.42267 Eigenvalues --- 0.42759 0.43543 0.44335 0.46033 0.46421 Eigenvalues --- 0.46942 0.48019 0.48316 0.49386 0.49822 Eigenvalues --- 0.51008 0.51688 0.52031 0.52965 0.53865 Eigenvalues --- 0.54619 0.56541 0.57065 0.59014 0.60794 Eigenvalues --- 0.65076 0.67461 1.33167 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.61779866D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.85137 0.14863 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002569 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 0.00000 -0.00000 0.00000 3.29530 R2 3.24082 0.00000 -0.00000 0.00000 0.00000 3.24082 R3 2.54103 0.00000 -0.00000 0.00000 0.00000 2.54103 R4 2.55793 -0.00000 0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 -0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60609 -0.00000 -0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 -0.00000 0.00000 0.00000 2.49691 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 -0.00000 0.00000 0.00000 2.49263 R11 2.53143 0.00000 -0.00000 0.00000 0.00000 2.53143 R12 2.74701 0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45495 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0.00000 2.51989 R32 2.79168 -0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 -0.00000 0.00000 0.00000 2.57993 R35 2.04002 0.00000 0.00000 -0.00000 0.00000 2.04002 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64456 0.00000 -0.00000 0.00000 0.00000 2.64456 R38 2.64303 0.00000 -0.00000 0.00000 0.00000 2.64303 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64280 -0.00000 -0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 -0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 -0.00000 -0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 -0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 0.00000 2.04566 A1 1.55365 -0.00000 -0.00000 0.00000 -0.00000 1.55365 A2 1.86980 -0.00000 0.00000 -0.00000 0.00000 1.86980 A3 1.79679 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D55 -2.52106 -0.00000 0.00000 -0.00000 -0.00000 -2.52106 D56 0.49065 0.00000 0.00000 -0.00000 -0.00000 0.49064 D57 1.19109 0.00000 0.00000 -0.00000 -0.00000 1.19109 D58 -2.08039 0.00000 0.00000 -0.00000 0.00000 -2.08039 D59 -0.21495 0.00000 0.00000 0.00000 0.00000 -0.21495 D60 -2.56676 0.00000 0.00000 0.00000 0.00000 -2.56676 D61 2.31334 0.00000 -0.00000 0.00000 -0.00000 2.31334 D62 -0.03847 0.00000 -0.00000 0.00000 0.00000 -0.03847 D63 3.13311 0.00000 0.00000 0.00000 0.00000 3.13312 D64 -0.20402 0.00000 0.00000 0.00000 0.00000 -0.20402 D65 -0.02306 -0.00000 0.00000 -0.00000 -0.00000 -0.02306 D66 2.92299 0.00000 0.00000 -0.00000 -0.00000 2.92299 D67 -2.84909 0.00000 0.00000 -0.00000 -0.00000 -2.84909 D68 0.46852 0.00000 0.00000 -0.00000 -0.00000 0.46852 D69 0.48412 -0.00000 0.00000 -0.00000 -0.00000 0.48412 D70 -2.48146 -0.00000 0.00000 -0.00000 -0.00000 -2.48146 D71 -0.25695 -0.00000 -0.00000 -0.00000 -0.00000 -0.25695 D72 2.69625 -0.00000 -0.00000 0.00000 0.00000 2.69625 D73 2.76717 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0.00000 -0.00000 0.00009 D92 -3.14136 -0.00000 -0.00000 0.00000 -0.00000 -3.14136 D93 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D94 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D95 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D96 -3.14150 -0.00000 0.00000 -0.00000 0.00000 -3.14150 D97 -0.00022 -0.00000 0.00000 -0.00000 0.00000 -0.00022 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14123 0.00000 0.00000 -0.00000 0.00000 3.14123 D100 -0.00025 0.00000 0.00000 -0.00000 0.00000 -0.00025 D101 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D103 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D104 0.00020 0.00000 0.00000 -0.00000 0.00000 0.00020 D105 0.00012 0.00000 -0.00000 0.00000 -0.00000 0.00012 D106 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D108 -0.00022 0.00000 -0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 -0.00000 0.00000 0.00000 3.14148 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 0.000107 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-8.582667D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733295 5.276101 7.319222 2 9 0 -1.124136 7.878260 3.771852 3 9 0 3.834228 9.718508 3.961281 4 8 0 3.139185 5.677384 4.877621 5 1 0 3.376298 5.429701 3.957923 6 7 0 5.318349 7.406733 0.969478 7 7 0 4.494915 6.002092 2.518934 8 7 0 4.996973 7.113152 3.110065 9 7 0 2.017028 7.547526 8.471825 10 7 0 -0.448360 9.374288 15.437605 11 6 0 4.707971 6.228373 1.237029 12 6 0 5.478125 7.936537 2.169323 13 6 0 4.934106 7.260034 4.554913 14 6 0 3.530504 6.987242 5.059297 15 6 0 2.380847 8.044483 4.920576 16 6 0 1.044652 7.520203 4.566586 17 6 0 0.090932 8.347722 4.105480 18 6 0 0.283517 9.778244 4.193669 19 6 0 1.558975 10.217525 4.182539 20 6 0 2.589611 9.395833 4.384411 21 6 0 3.039714 7.615081 6.291400 22 6 0 2.290634 6.927848 7.363307 23 6 0 1.090257 5.482050 8.895674 24 6 0 1.333311 6.743642 9.357393 25 6 0 0.942632 7.293548 10.668639 26 6 0 0.246443 6.522518 11.606328 27 6 0 -0.113438 7.052229 12.832472 28 6 0 0.220996 8.374232 13.142786 29 6 0 0.916195 9.154754 12.215216 30 6 0 1.270948 8.614283 10.991180 31 6 0 -0.149450 8.927608 14.412425 32 1 0 4.413024 5.519291 0.476844 33 1 0 5.925023 8.892386 2.399094 34 1 0 0.837735 6.466636 4.694973 35 1 0 -0.579346 10.398479 4.430213 36 1 0 3.646788 8.420248 6.691232 37 1 0 0.580761 4.667175 9.387392 38 1 0 -0.020596 5.496320 11.382923 39 1 0 -0.652554 6.446834 13.551701 40 1 0 1.175221 10.179283 12.456000 41 1 0 1.809388 9.212503 10.267263 42 1 0 5.278839 8.256612 4.810850 43 1 0 5.595460 6.522495 5.016064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245949 0.000000 3 F 5.951862 5.292236 0.000000 4 O 2.845869 4.923665 4.201600 0.000000 5 H 3.744513 5.126790 4.313187 0.981536 0.000000 6 N 7.596805 7.041395 4.061748 4.797185 4.075662 7 N 5.585371 6.055043 4.040868 2.739862 1.910400 8 N 5.634124 6.204138 2.977318 2.938888 2.485852 9 N 2.562883 5.662689 5.325448 4.204161 5.167989 10 N 9.352161 11.780687 12.254186 11.749504 12.726778 11 C 6.837294 6.569698 4.512872 4.002323 3.132810 12 C 6.900951 6.794214 3.014785 4.231937 3.728404 13 C 4.671464 6.139844 2.757939 2.414676 2.476546 14 C 3.356370 4.910917 2.959342 1.379081 1.913828 15 C 3.719780 3.692168 2.415558 2.485976 2.958836 16 C 3.617627 2.337403 3.602870 2.807096 3.190179 17 C 4.739234 1.344653 3.988999 4.125378 4.396618 18 C 5.669235 2.401948 3.558809 5.043776 5.341413 19 C 5.855496 3.583282 2.339818 4.857271 5.126049 20 C 5.130164 4.058346 1.353599 3.791061 4.065830 21 C 2.869490 4.873914 3.238073 2.400695 3.214699 22 C 1.743800 5.046038 4.663073 2.909009 3.875532 23 C 1.714968 6.074448 7.058696 4.514534 5.441517 24 C 2.543188 6.206824 6.649995 4.946357 5.920685 25 C 3.989215 7.223510 7.696130 6.400994 7.377693 26 C 4.705695 8.068181 9.029579 7.372768 8.335966 27 C 6.079554 9.154162 10.069317 8.703414 9.673079 28 C 6.767523 9.479967 9.958040 9.170702 10.148295 29 C 6.299394 8.779681 8.772695 8.418675 9.386746 30 C 4.984025 7.641784 7.563677 7.035005 8.002548 31 C 8.197059 10.736524 11.212566 10.596772 11.574233 32 H 7.352429 6.861628 5.487233 4.584156 3.633282 33 H 7.406467 7.252831 2.737577 4.923436 4.573416 34 H 3.017629 2.587233 4.482404 2.439867 2.839503 35 H 6.319291 2.661154 4.490200 6.026308 6.368590 36 H 3.733830 5.619452 3.028737 3.327183 4.060482 37 H 2.444679 6.689696 8.095906 5.282432 6.154316 38 H 4.431512 8.051077 9.368420 7.234359 8.165411 39 H 6.775448 9.895293 11.082023 9.497842 10.454988 40 H 7.123141 9.273413 8.913074 9.030840 9.981011 41 H 4.918536 7.250940 6.642396 6.581312 7.521473 42 H 5.267471 6.497750 2.223918 3.351864 3.512630 43 H 4.666299 6.967003 3.798553 2.601282 2.690453 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197790 6.630626 6.149572 0.000000 10 N 15.698819 14.237266 13.665015 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830940 15.431815 12 C 1.321305 2.197955 1.339576 7.200838 14.602660 13 C 3.608948 2.433211 1.453655 4.892259 12.323717 14 C 4.483189 2.890338 2.442518 3.774901 11.368317 15 C 4.964556 3.795857 3.315033 3.604262 10.971814 16 C 5.587177 4.289738 4.231783 4.024569 11.128602 17 C 6.168132 5.235855 5.155992 4.838918 11.391301 18 C 6.431874 5.899147 5.522099 5.126771 11.274969 19 C 5.688339 5.399741 4.754699 5.073134 11.463724 20 C 4.802530 4.315978 3.553869 4.522284 11.463108 21 C 5.792965 4.353257 3.768779 2.409295 9.945579 22 C 7.090658 5.402206 5.044668 1.299105 8.870257 23 C 9.187260 7.247411 7.169115 2.303202 7.766191 24 C 9.310066 7.570347 7.251763 1.377653 6.860294 25 C 10.641120 8.983555 8.579176 2.458622 5.385850 26 C 11.817303 10.044954 9.752070 3.743089 4.826389 27 C 13.052226 11.344989 10.983861 4.878467 3.505831 28 C 13.232856 11.694429 11.182834 5.072184 2.591206 29 C 12.202506 10.805758 10.184531 4.219951 3.506280 30 C 10.875392 9.433794 8.845826 2.835799 4.827455 31 C 14.591871 13.099004 12.550748 6.472170 1.157525 32 H 2.150521 2.099984 3.132929 8.589194 16.196247 33 H 2.149191 3.226975 2.128950 7.345688 14.520847 34 H 5.902456 4.280878 4.497686 4.101667 11.203242 35 H 7.463916 6.980640 6.605415 5.586029 11.055714 36 H 6.046469 4.896414 4.044287 2.566763 9.704611 37 H 10.040477 8.017376 8.055468 3.346273 7.734409 38 H 11.857227 9.960720 9.809705 4.102906 5.626905 39 H 13.960137 12.182618 11.890707 5.843229 3.488311 40 H 12.521690 11.278944 10.552414 4.848550 3.489127 41 H 10.100614 8.806554 8.111316 2.457409 5.644116 42 H 3.934462 3.309119 2.068723 4.954287 12.123446 43 H 4.151328 2.778070 2.083241 5.079188 12.380187 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070878 3.611972 1.516218 0.000000 15 C 4.720411 4.144174 2.695960 1.568029 0.000000 16 C 5.116120 5.057261 3.898163 2.589647 1.478376 17 C 5.834098 5.739305 4.984113 3.819860 2.449499 18 C 6.396804 5.871441 5.300930 4.368287 2.816578 19 C 5.874142 4.961419 4.502991 3.884632 2.437680 20 C 4.942293 3.921693 3.176062 2.672464 1.468741 21 C 5.500247 4.800073 2.594256 1.467357 1.580396 22 C 6.622995 6.176975 3.871094 2.617110 2.687369 23 C 8.502923 8.397720 6.064537 4.789384 4.902356 24 C 8.808754 8.382770 6.024632 4.833283 4.740766 25 C 10.211153 9.655180 7.301413 6.185113 5.972654 26 C 11.292215 10.882418 8.499445 7.339253 7.181319 27 C 12.584873 12.072710 9.697363 8.585149 8.354886 28 C 12.902895 12.175626 9.859330 8.844172 8.507551 29 C 11.977556 11.100235 8.855157 7.920852 7.522611 30 C 10.613631 9.797186 7.528496 6.552869 6.197482 31 C 14.299352 13.510935 11.215787 10.236605 9.862937 32 H 1.080589 3.137197 4.464567 4.892095 5.500281 33 H 3.150964 1.079889 2.879939 4.054624 4.431477 34 H 5.195467 5.483862 4.174848 2.766726 2.218490 35 H 7.452646 6.918507 6.345356 5.378026 3.813725 36 H 5.973169 4.902594 2.750844 2.174911 2.208852 37 H 9.268205 9.315225 7.001955 5.728533 5.882089 38 H 11.217594 11.003682 8.618669 7.404147 7.349965 39 H 13.432576 13.013953 10.621405 9.482138 9.287106 40 H 12.407873 11.373681 9.223795 8.393312 7.924236 41 H 9.942431 8.981333 6.797568 5.919200 5.502535 42 H 4.148715 2.668300 1.085132 2.174787 2.907816 43 H 3.892974 3.180757 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411875 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638988 3.743037 4.083671 3.662321 2.647693 22 C 3.118494 4.179494 4.711675 4.634068 3.879969 23 C 4.785097 5.670686 6.420044 6.697616 6.157699 24 C 4.861913 5.630201 6.080700 6.236818 5.774336 25 C 6.107113 6.701621 6.966590 7.141359 6.828152 26 C 7.154752 7.721287 8.096211 8.395741 8.118033 27 C 8.359727 8.824990 9.067394 9.361485 9.174349 28 C 8.657885 9.038281 9.058800 9.245212 9.130342 29 C 7.822391 8.191470 8.070578 8.128133 8.011239 30 C 6.521014 6.991163 6.966777 7.000781 6.782263 31 C 10.017346 10.326043 10.263236 10.451467 10.405900 32 H 5.663529 6.312487 7.000450 6.629568 5.798404 33 H 5.513522 6.102870 5.985969 4.898882 3.914066 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160209 3.324107 36 H 3.477831 4.397213 4.403812 3.725950 2.718605 37 H 5.620954 6.456388 7.292882 7.671622 7.171157 38 H 7.189805 7.816911 8.373334 8.753876 8.426063 39 H 9.206787 9.664224 9.977338 10.338770 10.161075 40 H 8.326500 8.617510 8.319981 8.282444 8.231940 41 H 5.995533 6.455114 6.287836 6.172247 5.937197 42 H 4.304683 5.236432 5.258281 4.251746 2.951546 43 H 4.680524 5.870302 6.284343 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365238 0.000000 25 C 4.864294 3.588323 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269106 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331460 7.342475 9.050904 9.478808 10.911658 33 H 5.010645 6.458452 8.786974 8.609229 9.786004 34 H 2.952325 3.073051 4.321929 4.696859 6.031540 35 H 4.930408 5.374487 6.848298 6.425977 7.132669 36 H 1.084756 2.125581 4.475313 3.907889 4.939805 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.307000 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457907 3.726152 4.039144 2.673909 2.143539 42 H 2.759940 4.148496 6.475199 6.207038 7.351454 43 H 3.058115 4.073786 6.035790 6.087853 7.361721 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406282 1.398511 0.000000 29 C 2.783519 2.421107 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452467 1.433680 2.452534 3.717609 32 H 11.926117 13.247652 13.643675 12.776297 11.401880 33 H 11.074100 12.194448 12.175028 11.023313 9.775566 34 H 6.936828 8.213802 8.682444 7.986626 6.666505 35 H 8.197660 9.056070 8.980370 8.024323 7.046505 36 H 6.270717 7.329775 7.304842 6.205645 4.916485 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631953 9.740308 9.747654 8.640831 7.374795 43 H 8.487848 9.693728 9.917530 8.980652 7.666747 31 32 33 34 35 31 C 0.000000 32 H 15.054342 0.000000 33 H 13.461819 4.166409 0.000000 34 H 10.072726 5.610059 6.085706 0.000000 35 H 10.099150 8.022429 6.978580 4.187793 0.000000 36 H 8.618913 6.900817 4.882183 3.961367 5.185153 37 H 6.628382 9.737053 9.759602 5.032186 7.665984 38 H 4.579107 11.772852 11.295699 6.812262 8.525464 39 H 2.673611 14.052483 13.176717 8.981258 9.940945 40 H 2.673770 13.255152 11.196342 8.609947 8.218261 41 H 4.593537 10.782904 8.885325 6.287632 6.417456 42 H 11.050195 5.198670 2.576495 4.789660 6.249065 43 H 11.272984 4.796779 3.545917 4.768875 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634080 2.243046 0.000000 39 H 8.333351 4.693583 2.450806 0.000000 40 H 6.514246 6.336645 4.950920 4.297964 0.000000 41 H 4.097768 4.789958 4.289936 4.949507 2.475359 42 H 2.495236 7.476679 8.882306 10.717238 8.887332 43 H 3.194523 6.906368 8.551609 10.578304 9.394853 41 42 43 41 H 0.000000 42 H 6.536303 0.000000 43 H 7.010391 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202189 0.0637652 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4150328230 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000020 -0.000008 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1006. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1211 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1006. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2827 2678. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001103 0.000000093 -0.000000573 2 9 0.000000613 0.000001915 -0.000000514 3 9 0.000001436 -0.000000079 0.000000625 4 8 -0.000000397 -0.000000018 -0.000000208 5 1 -0.000000423 0.000000068 -0.000000238 6 7 0.000000976 -0.000000155 0.000000560 7 7 -0.000000000 -0.000000063 0.000000071 8 7 0.000000439 -0.000000407 0.000000347 9 7 -0.000000118 -0.000000305 0.000000135 10 7 -0.000000593 -0.000000570 0.000000007 11 6 0.000000383 0.000000017 0.000000118 12 6 0.000000850 -0.000000367 0.000000537 13 6 0.000000236 -0.000000662 0.000000327 14 6 0.000000119 -0.000000102 0.000000177 15 6 0.000000376 0.000000086 0.000000229 16 6 0.000000335 0.000000935 -0.000000187 17 6 0.000000814 0.000001244 -0.000000168 18 6 0.000001304 0.000001445 0.000000050 19 6 0.000001360 0.000000713 0.000000372 20 6 0.000001193 0.000000327 0.000000573 21 6 0.000000077 -0.000000141 -0.000000002 22 6 -0.000000392 -0.000000155 -0.000000109 23 6 -0.000001240 0.000000116 -0.000000598 24 6 -0.000000712 -0.000000096 -0.000000303 25 6 -0.000000746 -0.000000230 -0.000000261 26 6 -0.000001171 -0.000000105 -0.000000599 27 6 -0.000001223 -0.000000426 -0.000000507 28 6 -0.000000620 -0.000000437 -0.000000236 29 6 -0.000000082 -0.000000402 -0.000000032 30 6 -0.000000254 -0.000000488 0.000000001 31 6 -0.000000790 -0.000000406 0.000000077 32 1 0.000000207 0.000000294 -0.000000023 33 1 0.000001255 -0.000000681 0.000000872 34 1 -0.000000089 0.000000981 -0.000000437 35 1 0.000001533 0.000001539 0.000000077 36 1 0.000000377 -0.000000560 0.000000420 37 1 -0.000001581 0.000000185 -0.000000818 38 1 -0.000001564 0.000000057 -0.000000744 39 1 -0.000001525 -0.000000127 -0.000000634 40 1 0.000000173 -0.000000656 0.000000376 41 1 0.000000101 -0.000000510 0.000000265 42 1 0.000000604 -0.000000844 0.000000636 43 1 -0.000000134 -0.000001025 0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001915 RMS 0.000000658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000340 RMS 0.000000083 Search for a local minimum. Step number 54 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 54 DE= -5.28D-11 DEPred=-8.58D-12 R= 6.15D+00 Trust test= 6.15D+00 RLast= 6.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00028 0.00174 0.00304 0.00550 0.00966 Eigenvalues --- 0.01202 0.01523 0.01533 0.01566 0.01823 Eigenvalues --- 0.01861 0.01938 0.01997 0.02054 0.02114 Eigenvalues --- 0.02137 0.02150 0.02172 0.02189 0.02216 Eigenvalues --- 0.02233 0.02238 0.02260 0.02264 0.02403 Eigenvalues --- 0.02444 0.02532 0.02591 0.02620 0.02732 Eigenvalues --- 0.02799 0.03631 0.04183 0.05300 0.05637 Eigenvalues --- 0.05756 0.05863 0.06541 0.06605 0.07537 Eigenvalues --- 0.07790 0.08501 0.09109 0.09954 0.12484 Eigenvalues --- 0.12966 0.14436 0.15726 0.15883 0.15945 Eigenvalues --- 0.15991 0.16002 0.16004 0.16017 0.16126 Eigenvalues --- 0.16533 0.17694 0.19662 0.20543 0.21350 Eigenvalues --- 0.21995 0.22408 0.22901 0.22973 0.23983 Eigenvalues --- 0.24157 0.24283 0.24387 0.24641 0.24993 Eigenvalues --- 0.25133 0.25828 0.26047 0.26961 0.27775 Eigenvalues --- 0.29245 0.29851 0.30714 0.31868 0.32343 Eigenvalues --- 0.33230 0.34158 0.34413 0.35011 0.35099 Eigenvalues --- 0.35283 0.35344 0.35381 0.35462 0.35477 Eigenvalues --- 0.35490 0.35627 0.35747 0.35826 0.35923 Eigenvalues --- 0.35998 0.36273 0.36786 0.40576 0.42258 Eigenvalues --- 0.42759 0.43462 0.44254 0.46039 0.46394 Eigenvalues --- 0.46932 0.47949 0.48288 0.49324 0.49728 Eigenvalues --- 0.50934 0.51683 0.52020 0.52970 0.53745 Eigenvalues --- 0.54590 0.56497 0.57066 0.59089 0.60729 Eigenvalues --- 0.65054 0.67374 1.32081 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.57755970D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56335 0.43665 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003205 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 -0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 0.00000 -0.00000 0.00000 0.00000 3.24082 R3 2.54103 0.00000 -0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 -0.00000 -0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 -0.00000 -0.00000 0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 -0.00000 0.00000 0.00000 2.53143 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 -0.00000 -0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 0.00000 0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96315 -0.00000 -0.00000 -0.00000 -0.00000 2.96314 R22 2.77290 -0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 -0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98652 0.00000 -0.00000 -0.00000 -0.00000 2.98652 R26 2.54025 -0.00000 -0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73277 0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 -0.00000 -0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 -0.00000 -0.00000 0.00000 -0.00000 2.05727 R31 2.51989 0.00000 -0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57993 -0.00000 -0.00000 0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 -0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 -0.00000 -0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 -0.00000 -0.00000 0.00000 -0.00000 2.04780 R41 2.64280 0.00000 0.00000 -0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 -0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 0.00000 0.00000 2.70926 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 0.00000 -0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.86980 0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79617 0.00000 0.00000 0.00000 0.00000 1.79617 A5 1.90787 0.00000 0.00000 -0.00000 -0.00000 1.90787 A6 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 0.00000 -0.00000 0.00000 -0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99788 -0.00000 -0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 -0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88966 -0.00000 -0.00000 0.00000 -0.00000 1.88966 A17 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A18 1.96153 -0.00000 -0.00000 -0.00000 -0.00000 1.96153 A19 1.87388 -0.00000 -0.00000 0.00000 -0.00000 1.87388 A20 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A21 1.97115 0.00000 -0.00000 -0.00000 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2.12018 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07434 0.00000 0.00000 -0.00000 -0.00000 2.07434 A61 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A62 2.10157 -0.00000 -0.00000 -0.00000 -0.00000 2.10157 A63 2.07288 -0.00000 -0.00000 0.00000 0.00000 2.07288 A64 2.09030 -0.00000 -0.00000 0.00000 -0.00000 2.09030 A65 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09413 -0.00000 -0.00000 -0.00000 -0.00000 2.09413 A67 2.09400 -0.00000 -0.00000 -0.00000 -0.00000 2.09400 A68 2.09391 0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09017 -0.00000 -0.00000 -0.00000 -0.00000 2.09017 A71 2.09369 -0.00000 -0.00000 -0.00000 -0.00000 2.09369 A72 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 -0.00000 -0.00000 -0.00000 2.07645 A75 2.09790 -0.00000 0.00000 0.00000 0.00000 2.09790 A76 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00920 0.00000 0.00000 0.00000 0.00000 0.00920 D2 3.12517 -0.00000 0.00000 0.00000 0.00000 3.12517 D3 -0.00783 -0.00000 -0.00000 -0.00000 -0.00000 -0.00783 D4 3.14006 0.00000 -0.00000 0.00000 0.00000 3.14006 D5 -0.81324 -0.00000 -0.00000 -0.00000 -0.00000 -0.81324 D6 1.73351 -0.00000 -0.00000 -0.00000 -0.00000 1.73350 D7 2.95450 0.00000 -0.00000 -0.00000 -0.00000 2.95449 D8 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13399 0.00000 -0.00000 0.00000 0.00000 3.13399 D10 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D11 -3.13188 -0.00000 -0.00000 -0.00000 -0.00000 -3.13188 D12 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D13 3.12649 0.00000 0.00000 -0.00000 0.00000 3.12649 D14 0.00525 -0.00000 -0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00505 -0.00000 -0.00000 -0.00000 -0.00000 -0.00506 D17 3.13461 0.00000 0.00000 0.00000 0.00000 3.13461 D18 -3.12953 -0.00000 -0.00000 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0.00000 0.00000 -0.92345 D37 2.85992 -0.00000 0.00000 -0.00000 0.00000 2.85992 D38 1.55136 -0.00000 0.00000 -0.00000 -0.00000 1.55136 D39 -0.03813 -0.00000 -0.00000 -0.00000 -0.00000 -0.03814 D40 -2.56368 0.00000 -0.00000 -0.00000 -0.00000 -2.56369 D41 2.45033 0.00000 -0.00000 -0.00000 -0.00000 2.45032 D42 -0.07522 0.00000 -0.00000 -0.00000 -0.00000 -0.07523 D43 0.10052 -0.00000 0.00000 0.00000 0.00000 0.10053 D44 2.67384 -0.00000 -0.00000 -0.00000 -0.00000 2.67384 D45 -2.36174 0.00000 0.00000 0.00000 0.00000 -2.36174 D46 0.21157 -0.00000 -0.00000 0.00000 0.00000 0.21157 D47 -2.85263 0.00000 0.00000 0.00000 0.00000 -2.85263 D48 0.30340 0.00000 -0.00000 -0.00000 -0.00000 0.30340 D49 -0.25728 0.00000 -0.00000 -0.00000 -0.00000 -0.25728 D50 2.89876 -0.00000 -0.00000 -0.00000 -0.00000 2.89875 D51 2.32185 0.00000 -0.00000 -0.00000 -0.00000 2.32185 D52 -0.80530 0.00000 -0.00000 -0.00000 -0.00000 -0.80530 D53 0.03046 -0.00000 0.00000 0.00000 0.00000 0.03046 D54 3.04216 -0.00000 -0.00000 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-0.00000 -0.00000 0.00022 D91 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D92 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D93 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D94 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D95 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D96 -3.14150 -0.00000 -0.00000 0.00000 0.00000 -3.14150 D97 -0.00022 -0.00000 -0.00000 0.00000 0.00000 -0.00022 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14123 -0.00000 -0.00000 0.00000 -0.00000 3.14123 D100 -0.00025 -0.00000 -0.00000 0.00000 0.00000 -0.00025 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D104 0.00020 0.00000 -0.00000 0.00000 0.00000 0.00020 D105 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.437420D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733246 5.276120 7.319205 2 9 0 -1.124136 7.878230 3.771795 3 9 0 3.834211 9.718514 3.961275 4 8 0 3.139186 5.677389 4.877628 5 1 0 3.376308 5.429702 3.957934 6 7 0 5.318379 7.406731 0.969497 7 7 0 4.494937 6.002093 2.518952 8 7 0 4.996983 7.113159 3.110082 9 7 0 2.017012 7.547533 8.471825 10 7 0 -0.448291 9.374266 15.437642 11 6 0 4.708006 6.228369 1.237048 12 6 0 5.478140 7.936542 2.169341 13 6 0 4.934100 7.260048 4.554929 14 6 0 3.530495 6.987251 5.059301 15 6 0 2.380832 8.044483 4.920562 16 6 0 1.044645 7.520192 4.566558 17 6 0 0.090924 8.347702 4.105437 18 6 0 0.283498 9.778226 4.193624 19 6 0 1.558953 10.217515 4.182507 20 6 0 2.589592 9.395832 4.384394 21 6 0 3.039688 7.615093 6.291395 22 6 0 2.290606 6.927860 7.363301 23 6 0 1.090216 5.482067 8.895662 24 6 0 1.333289 6.743652 9.357389 25 6 0 0.942628 7.293552 10.668643 26 6 0 0.246426 6.522526 11.606327 27 6 0 -0.113436 7.052230 12.832479 28 6 0 0.221029 8.374223 13.142806 29 6 0 0.916239 9.154741 12.215241 30 6 0 1.270973 8.614276 10.991197 31 6 0 -0.149398 8.927592 14.412454 32 1 0 4.413070 5.519280 0.476864 33 1 0 5.925030 8.892395 2.399112 34 1 0 0.837734 6.466623 4.694944 35 1 0 -0.579373 10.398456 4.430156 36 1 0 3.646752 8.420266 6.691229 37 1 0 0.580714 4.667194 9.387377 38 1 0 -0.020635 5.496337 11.382911 39 1 0 -0.652561 6.446840 13.551705 40 1 0 1.175289 10.179261 12.456036 41 1 0 1.809422 9.212493 10.267283 42 1 0 5.278824 8.256630 4.810864 43 1 0 5.595454 6.522516 5.016090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245925 0.000000 3 F 5.951858 5.292235 0.000000 4 O 2.845872 4.923665 4.201601 0.000000 5 H 3.744514 5.126785 4.313188 0.981536 0.000000 6 N 7.596807 7.041391 4.061752 4.797186 4.075664 7 N 5.585375 6.055038 4.040870 2.739863 1.910401 8 N 5.634129 6.204135 2.977321 2.938888 2.485853 9 N 2.562883 5.662725 5.325451 4.204160 5.167988 10 N 9.352161 11.780785 12.254197 11.749502 12.726777 11 C 6.837296 6.569692 4.512875 4.002324 3.132811 12 C 6.900955 6.794211 3.014789 4.231938 3.728405 13 C 4.671473 6.139843 2.757940 2.414676 2.476547 14 C 3.356373 4.910917 2.959342 1.379081 1.913828 15 C 3.719770 3.692168 2.415558 2.485976 2.958834 16 C 3.617609 2.337402 3.602869 2.807096 3.190175 17 C 4.739213 1.344653 3.988998 4.125378 4.396614 18 C 5.669214 2.401948 3.558809 5.043776 5.341412 19 C 5.855479 3.583281 2.339818 4.857270 5.126048 20 C 5.130153 4.058346 1.353599 3.791062 4.065830 21 C 2.869491 4.873916 3.238072 2.400695 3.214699 22 C 1.743800 5.046046 4.663073 2.909009 3.875532 23 C 1.714968 6.074452 7.058695 4.514535 5.441518 24 C 2.543188 6.206857 6.649997 4.946356 5.920684 25 C 3.989215 7.223564 7.696135 6.400993 7.377693 26 C 4.705695 8.068226 9.029583 7.372768 8.335967 27 C 6.079555 9.154222 10.069322 8.703413 9.673079 28 C 6.767523 9.480050 9.958049 9.170700 10.148294 29 C 6.299394 8.779772 8.772706 8.418672 9.386744 30 C 4.984025 7.641864 7.563686 7.035002 8.002546 31 C 8.197059 10.736616 11.212576 10.596769 11.574231 32 H 7.352429 6.861622 5.487236 4.584157 3.633283 33 H 7.406471 7.252829 2.737581 4.923437 4.573418 34 H 3.017613 2.587232 4.482403 2.439866 2.839498 35 H 6.319267 2.661155 4.490200 6.026307 6.368588 36 H 3.733833 5.619455 3.028736 3.327183 4.060482 37 H 2.444679 6.689695 8.095904 5.282434 6.154317 38 H 4.431512 8.051101 9.368421 7.234360 8.165412 39 H 6.775448 9.895347 11.082027 9.497842 10.454989 40 H 7.123141 9.273518 8.913087 9.030837 9.981008 41 H 4.918536 7.251027 6.642407 6.581308 7.521471 42 H 5.267479 6.497749 2.223918 3.351864 3.512631 43 H 4.666315 6.967002 3.798554 2.601281 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197790 6.630625 6.149568 0.000000 10 N 15.698818 14.237262 13.665005 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830941 15.431816 12 C 1.321305 2.197955 1.339576 7.200836 14.602652 13 C 3.608948 2.433211 1.453655 4.892251 12.323696 14 C 4.483189 2.890338 2.442518 3.774900 11.368314 15 C 4.964557 3.795856 3.315033 3.604274 10.971838 16 C 5.587175 4.289736 4.231781 4.024593 11.128653 17 C 6.168130 5.235852 5.155990 4.838948 11.391376 18 C 6.431875 5.899146 5.522100 5.126799 11.275045 19 C 5.688342 5.399741 4.754700 5.073152 11.463776 20 C 4.802533 4.315979 3.553870 4.522295 11.463137 21 C 5.792966 4.353257 3.768779 2.409295 9.945578 22 C 7.090659 5.402206 5.044668 1.299105 8.870257 23 C 9.187262 7.247413 7.169116 2.303202 7.766191 24 C 9.310067 7.570347 7.251760 1.377653 6.860294 25 C 10.641120 8.983554 8.579171 2.458622 5.385850 26 C 11.817304 10.044953 9.752067 3.743089 4.826389 27 C 13.052227 11.344987 10.983856 4.878467 3.505831 28 C 13.232856 11.694425 11.182825 5.072183 2.591206 29 C 12.202505 10.805753 10.184520 4.219951 3.506280 30 C 10.875391 9.433790 8.845817 2.835799 4.827455 31 C 14.591871 13.099000 12.550738 6.472170 1.157525 32 H 2.150521 2.099984 3.132929 8.589196 16.196254 33 H 2.149191 3.226975 2.128950 7.345685 14.520836 34 H 5.902452 4.280873 4.497683 4.101693 11.203294 35 H 7.463917 6.980639 6.605415 5.586059 11.055808 36 H 6.046470 4.896414 4.044287 2.566756 9.704599 37 H 10.040480 8.017379 8.055471 3.346273 7.734409 38 H 11.857229 9.960721 9.809705 4.102906 5.626905 39 H 13.960138 12.182618 11.890702 5.843229 3.488311 40 H 12.521689 11.278938 10.552401 4.848549 3.489127 41 H 10.100613 8.806548 8.111305 2.457408 5.644117 42 H 3.934462 3.309119 2.068723 4.954278 12.123423 43 H 4.151327 2.778070 2.083241 5.079174 12.380149 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070878 3.611972 1.516218 0.000000 15 C 4.720411 4.144175 2.695960 1.568028 0.000000 16 C 5.116117 5.057260 3.898162 2.589647 1.478376 17 C 5.834096 5.739304 4.984113 3.819860 2.449499 18 C 6.396804 5.871442 5.300930 4.368287 2.816579 19 C 5.874143 4.961422 4.502991 3.884631 2.437679 20 C 4.942295 3.921695 3.176062 2.672464 1.468741 21 C 5.500247 4.800074 2.594257 1.467357 1.580396 22 C 6.622996 6.176976 3.871093 2.617111 2.687370 23 C 8.502925 8.397721 6.064538 4.789385 4.902355 24 C 8.808755 8.382769 6.024626 4.833282 4.740774 25 C 10.211154 9.655177 7.301402 6.185111 5.972668 26 C 11.292217 10.882416 8.499437 7.339253 7.181329 27 C 12.584874 12.072706 9.697352 8.585147 8.354901 28 C 12.902896 12.175620 9.859313 8.844169 8.507572 29 C 11.977557 11.100228 8.855137 7.920848 7.522636 30 C 10.613632 9.797180 7.528478 6.552866 6.197505 31 C 14.299354 13.510929 11.215768 10.236602 9.862959 32 H 1.080589 3.137197 4.464567 4.892096 5.500281 33 H 3.150964 1.079889 2.879938 4.054624 4.431479 34 H 5.195461 5.483858 4.174846 2.766726 2.218490 35 H 7.452647 6.918509 6.345357 5.378025 3.813725 36 H 5.973170 4.902595 2.750844 2.174911 2.208852 37 H 9.268207 9.315227 7.001958 5.728535 5.882086 38 H 11.217596 11.003682 8.618667 7.404148 7.349970 39 H 13.432579 13.013951 10.621396 9.482137 9.287118 40 H 12.407874 11.373672 9.223771 8.393308 7.924265 41 H 9.942431 8.981326 6.797547 5.919196 5.502562 42 H 4.148715 2.668300 1.085132 2.174787 2.907816 43 H 3.892974 3.180757 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772645 2.378497 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638990 3.743038 4.083672 3.662320 2.647692 22 C 3.118500 4.179500 4.711679 4.634069 3.879970 23 C 4.785099 5.670688 6.420042 6.697613 6.157697 24 C 4.861933 5.630226 6.080721 6.236830 5.774343 25 C 6.107144 6.701664 6.966630 7.141385 6.828167 26 C 7.154777 7.721320 8.096241 8.395759 8.118044 27 C 8.359760 8.825036 9.067438 9.361513 9.174365 28 C 8.657930 9.038344 9.058863 9.245254 9.130365 29 C 7.822441 8.191543 8.070653 8.128185 8.011268 30 C 6.521061 6.991228 6.966842 7.000826 6.782289 31 C 10.017394 10.326114 10.263307 10.451516 10.405927 32 H 5.663527 6.312484 7.000450 6.629570 5.798406 33 H 5.513522 6.102870 5.985972 4.898885 3.914069 34 H 1.081342 2.108008 3.394880 3.853821 3.427202 35 H 3.307634 2.181819 1.088659 2.160210 3.324107 36 H 3.477833 4.397214 4.403813 3.725949 2.718603 37 H 5.620954 6.456385 7.292877 7.671615 7.171154 38 H 7.189818 7.816927 8.373346 8.753882 8.426067 39 H 9.206815 9.664265 9.977375 10.338793 10.161088 40 H 8.326558 8.617595 8.320070 8.282508 8.231975 41 H 5.995585 6.455187 6.287912 6.172301 5.937227 42 H 4.304683 5.236432 5.258282 4.251746 2.951546 43 H 4.680523 5.870301 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615456 2.219634 1.365237 0.000000 25 C 4.864293 3.588323 2.539040 1.474582 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975516 4.405987 3.776835 2.419854 28 C 7.447345 6.306965 5.211362 4.269107 2.794645 29 C 6.478541 5.512641 4.953626 3.762260 2.420059 30 C 5.120045 4.128594 3.772887 2.484441 1.398630 31 C 8.822954 7.722896 6.621426 5.702775 4.228325 32 H 6.331460 7.342476 9.050906 9.478811 10.911662 33 H 5.010645 6.458452 8.786975 8.609227 9.785999 34 H 2.952328 3.073061 4.321936 4.696883 6.031574 35 H 4.930408 5.374491 6.848296 6.426001 7.132716 36 H 1.084756 2.125580 4.475312 3.907884 4.939798 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869495 5.064266 4.650159 3.401998 40 H 6.932080 6.144224 5.894670 4.629253 3.402385 41 H 4.457906 3.726151 4.039144 2.673908 2.143539 42 H 2.759941 4.148495 6.475200 6.207031 7.351442 43 H 3.058115 4.073785 6.035792 6.087842 7.361701 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717610 32 H 11.926121 13.247657 13.643680 12.776302 11.401885 33 H 11.074097 12.194442 12.175020 11.023303 9.775558 34 H 6.936857 8.213838 8.682490 7.986677 6.666552 35 H 8.197695 9.056122 8.980447 8.024415 7.046583 36 H 6.270711 7.329767 7.304831 6.205632 4.916472 37 H 2.911656 4.247231 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631944 9.740295 9.747635 8.640808 7.374775 43 H 8.487834 9.693707 9.917499 8.980614 7.666714 31 32 33 34 35 31 C 0.000000 32 H 15.054348 0.000000 33 H 13.461809 4.166409 0.000000 34 H 10.072775 5.610053 6.085704 0.000000 35 H 10.099237 8.022429 6.978583 4.187793 0.000000 36 H 8.618902 6.900818 4.882184 3.961371 5.185154 37 H 6.628383 9.737055 9.759605 5.032189 7.665976 38 H 4.579107 11.772856 11.295698 6.812280 8.525477 39 H 2.673611 14.052489 13.176713 8.981290 9.940989 40 H 2.673770 13.255158 11.196329 8.610004 8.218371 41 H 4.593538 10.782908 8.885314 6.287682 6.417547 42 H 11.050173 5.198669 2.576495 4.789660 6.249066 43 H 11.272949 4.796778 3.545916 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634077 2.243046 0.000000 39 H 8.333345 4.693584 2.450806 0.000000 40 H 6.514230 6.336645 4.950920 4.297964 0.000000 41 H 4.097752 4.789958 4.289936 4.949507 2.475359 42 H 2.495237 7.476681 8.882302 10.717228 8.887304 43 H 3.194524 6.906373 8.551603 10.578286 9.394809 41 42 43 41 H 0.000000 42 H 6.536278 0.000000 43 H 7.010352 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202176 0.0637650 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4141435488 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000018 0.000005 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 3308 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3308 319. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000977 0.000000101 -0.000000494 2 9 0.000000658 0.000001941 -0.000000443 3 9 0.000001248 -0.000000163 0.000000704 4 8 -0.000000449 -0.000000017 -0.000000226 5 1 -0.000000403 0.000000089 -0.000000210 6 7 0.000000873 -0.000000134 0.000000451 7 7 0.000000046 -0.000000061 0.000000123 8 7 0.000000407 -0.000000462 0.000000298 9 7 -0.000000260 -0.000000228 -0.000000005 10 7 -0.000000714 -0.000000477 0.000000088 11 6 0.000000378 0.000000090 0.000000153 12 6 0.000000889 -0.000000436 0.000000646 13 6 0.000000300 -0.000000647 0.000000348 14 6 0.000000107 -0.000000303 0.000000102 15 6 0.000000519 0.000000458 0.000000120 16 6 0.000000373 0.000000840 -0.000000187 17 6 0.000000654 0.000001405 -0.000000227 18 6 0.000001270 0.000001215 0.000000120 19 6 0.000001581 0.000000804 0.000000422 20 6 0.000001202 0.000000289 0.000000352 21 6 0.000000069 -0.000000223 0.000000134 22 6 -0.000000319 -0.000000157 -0.000000093 23 6 -0.000001161 0.000000031 -0.000000522 24 6 -0.000000746 -0.000000152 -0.000000341 25 6 -0.000000712 -0.000000246 -0.000000249 26 6 -0.000001180 -0.000000153 -0.000000472 27 6 -0.000001163 -0.000000268 -0.000000481 28 6 -0.000000669 -0.000000389 -0.000000199 29 6 -0.000000221 -0.000000495 0.000000069 30 6 -0.000000243 -0.000000372 0.000000058 31 6 -0.000000621 -0.000000600 -0.000000256 32 1 0.000000179 0.000000324 -0.000000033 33 1 0.000001261 -0.000000661 0.000000843 34 1 -0.000000102 0.000000947 -0.000000414 35 1 0.000001513 0.000001582 0.000000098 36 1 0.000000370 -0.000000548 0.000000392 37 1 -0.000001575 0.000000176 -0.000000821 38 1 -0.000001540 0.000000032 -0.000000738 39 1 -0.000001513 -0.000000141 -0.000000666 40 1 0.000000131 -0.000000648 0.000000321 41 1 0.000000092 -0.000000496 0.000000257 42 1 0.000000604 -0.000000850 0.000000624 43 1 -0.000000153 -0.000000999 0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001941 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000042 Search for a local minimum. Step number 55 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 55 DE= 4.09D-12 DEPred=-3.44D-11 R=-1.19D-01 Trust test=-1.19D-01 RLast= 7.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00042 0.00161 0.00221 0.00362 0.00930 Eigenvalues --- 0.01218 0.01533 0.01540 0.01580 0.01821 Eigenvalues --- 0.01859 0.01939 0.01997 0.02038 0.02112 Eigenvalues --- 0.02128 0.02150 0.02171 0.02190 0.02216 Eigenvalues --- 0.02231 0.02236 0.02249 0.02266 0.02404 Eigenvalues --- 0.02444 0.02530 0.02573 0.02615 0.02658 Eigenvalues --- 0.02810 0.03719 0.04141 0.05284 0.05594 Eigenvalues --- 0.05761 0.05866 0.06530 0.06605 0.07532 Eigenvalues --- 0.07790 0.08535 0.09191 0.10074 0.12485 Eigenvalues --- 0.13126 0.14340 0.15726 0.15881 0.15945 Eigenvalues --- 0.15996 0.16004 0.16011 0.16018 0.16124 Eigenvalues --- 0.16544 0.17846 0.19643 0.20566 0.21287 Eigenvalues --- 0.21999 0.22399 0.22901 0.22968 0.23974 Eigenvalues --- 0.24171 0.24286 0.24401 0.24570 0.24996 Eigenvalues --- 0.25141 0.25853 0.26072 0.26996 0.27847 Eigenvalues --- 0.29370 0.29814 0.30731 0.31883 0.32329 Eigenvalues --- 0.33216 0.34176 0.34441 0.35009 0.35108 Eigenvalues --- 0.35270 0.35347 0.35376 0.35454 0.35477 Eigenvalues --- 0.35486 0.35626 0.35750 0.35813 0.35914 Eigenvalues --- 0.36000 0.36251 0.36820 0.40570 0.42270 Eigenvalues --- 0.42761 0.43819 0.44086 0.46045 0.46434 Eigenvalues --- 0.46944 0.47998 0.48305 0.49453 0.49742 Eigenvalues --- 0.51001 0.51626 0.52025 0.52892 0.53682 Eigenvalues --- 0.54551 0.56462 0.57004 0.59019 0.60721 Eigenvalues --- 0.65046 0.67434 1.34890 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-3.69895668D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45698 0.54302 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003450 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 -0.00000 -0.00000 0.00000 0.00000 3.24082 R3 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 -0.00000 -0.00000 0.00000 0.00000 2.55793 R5 1.85483 -0.00000 0.00000 -0.00000 0.00000 1.85483 R6 2.60609 0.00000 -0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 0.00000 0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 -0.00000 -0.00000 0.00000 0.00000 2.53143 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 -0.00000 0.00000 0.00000 2.45495 R14 2.60339 0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R18 2.86524 0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 0.00000 -0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96314 0.00000 0.00000 0.00000 0.00000 2.96315 R22 2.77290 0.00000 -0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 0.00000 -0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 -0.00000 -0.00000 -0.00000 -0.00000 2.77552 R25 2.98652 -0.00000 0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 -0.00000 -0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 0.00000 0.00000 -0.00000 0.00000 2.05727 R31 2.51989 -0.00000 0.00000 0.00000 0.00000 2.51989 R32 2.79168 0.00000 0.00000 -0.00000 0.00000 2.79168 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64456 0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 0.00000 -0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 0.00000 -0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 -0.00000 0.00000 0.00000 2.70926 R45 2.61590 -0.00000 -0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 -0.00000 -0.00000 0.00000 0.00000 1.79679 A4 1.79617 -0.00000 -0.00000 -0.00000 -0.00000 1.79617 A5 1.90787 0.00000 0.00000 0.00000 0.00000 1.90787 A6 2.09492 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 -0.00000 0.00000 -0.00000 0.00000 2.28028 A8 1.95486 -0.00000 -0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 0.00000 0.00000 -0.00000 0.00000 1.99788 A10 2.15941 0.00000 -0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 -0.00000 -0.00000 0.00000 0.00000 2.21201 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 -0.00000 -0.00000 -0.00000 -0.00000 1.93104 A16 1.88966 0.00000 0.00000 0.00000 0.00000 1.88966 A17 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A18 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A19 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A20 1.90505 -0.00000 -0.00000 0.00000 0.00000 1.90505 A21 1.97115 -0.00000 0.00000 -0.00000 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0.00000 2.69625 D73 2.76717 0.00000 0.00000 0.00000 0.00000 2.76717 D74 -0.24004 -0.00000 0.00000 0.00000 0.00000 -0.24004 D75 -0.09102 0.00000 0.00002 -0.00005 -0.00004 -0.09106 D76 3.02346 0.00000 0.00002 -0.00005 -0.00003 3.02343 D77 1.24799 0.00000 0.00002 -0.00005 -0.00003 1.24796 D78 -1.92071 0.00000 0.00001 -0.00005 -0.00003 -1.92074 D79 -2.68764 0.00000 0.00001 -0.00005 -0.00003 -2.68767 D80 0.42684 0.00000 0.00001 -0.00004 -0.00003 0.42681 D81 0.00533 -0.00000 -0.00000 0.00000 0.00000 0.00533 D82 -3.13557 -0.00000 -0.00000 0.00000 0.00000 -3.13557 D83 3.13994 0.00000 0.00000 0.00000 0.00000 3.13995 D84 -0.00096 -0.00000 -0.00000 0.00000 0.00000 -0.00095 D85 3.14095 0.00000 0.00000 0.00004 0.00004 3.14099 D86 -0.00065 0.00000 0.00000 0.00004 0.00004 -0.00061 D87 -0.00136 0.00000 0.00000 0.00004 0.00004 -0.00132 D88 3.14022 0.00000 0.00001 0.00004 0.00004 3.14026 D89 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D90 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D91 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D92 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D93 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D94 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D95 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D96 -3.14150 0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D98 3.14149 -0.00000 -0.00000 0.00000 0.00000 3.14149 D99 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 D100 -0.00025 0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14127 -0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D104 0.00020 -0.00000 -0.00000 -0.00000 -0.00000 0.00020 D105 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D106 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 0.00000 0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.093374D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733181 5.276142 7.319186 2 9 0 -1.124124 7.878221 3.771719 3 9 0 3.834217 9.718516 3.961291 4 8 0 3.139178 5.677392 4.877635 5 1 0 3.376304 5.429705 3.957942 6 7 0 5.318402 7.406730 0.969519 7 7 0 4.494945 6.002095 2.518968 8 7 0 4.996990 7.113160 3.110101 9 7 0 2.017000 7.547536 8.471828 10 7 0 -0.448229 9.374245 15.437678 11 6 0 4.708023 6.228369 1.237065 12 6 0 5.478155 7.936541 2.169363 13 6 0 4.934095 7.260050 4.554948 14 6 0 3.530485 6.987254 5.059307 15 6 0 2.380821 8.044485 4.920552 16 6 0 1.044641 7.520191 4.566527 17 6 0 0.090929 8.347696 4.105382 18 6 0 0.283498 9.778221 4.193561 19 6 0 1.558952 10.217514 4.182469 20 6 0 2.589588 9.395833 4.384383 21 6 0 3.039662 7.615101 6.291393 22 6 0 2.290575 6.927869 7.363295 23 6 0 1.090163 5.482084 8.895648 24 6 0 1.333267 6.743659 9.357388 25 6 0 0.942624 7.293552 10.668650 26 6 0 0.246456 6.522515 11.606349 27 6 0 -0.113390 7.052214 12.832509 28 6 0 0.221059 8.374212 13.142829 29 6 0 0.916238 9.154741 12.215249 30 6 0 1.270955 8.614282 10.991198 31 6 0 -0.149350 8.927575 14.412484 32 1 0 4.413091 5.519281 0.476880 33 1 0 5.925048 8.892392 2.399138 34 1 0 0.837728 6.466623 4.694917 35 1 0 -0.579380 10.398451 4.430069 36 1 0 3.646721 8.420276 6.691230 37 1 0 0.580644 4.667218 9.387355 38 1 0 -0.020590 5.496320 11.382941 39 1 0 -0.652488 6.446814 13.551746 40 1 0 1.175275 10.179266 12.456037 41 1 0 1.809380 9.212507 10.267272 42 1 0 5.278818 8.256631 4.810885 43 1 0 5.595442 6.522516 5.016115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245906 0.000000 3 F 5.951848 5.292237 0.000000 4 O 2.845874 4.923661 4.201600 0.000000 5 H 3.744515 5.126769 4.313189 0.981536 0.000000 6 N 7.596808 7.041362 4.061756 4.797186 4.075665 7 N 5.585377 6.055012 4.040871 2.739862 1.910402 8 N 5.634135 6.204119 2.977322 2.938889 2.485855 9 N 2.562883 5.662777 5.325446 4.204158 5.167986 10 N 9.352161 11.780897 12.254196 11.749499 12.726775 11 C 6.837296 6.569659 4.512878 4.002324 3.132812 12 C 6.900959 6.794192 3.014793 4.231939 3.728408 13 C 4.671483 6.139837 2.757937 2.414676 2.476548 14 C 3.356376 4.910916 2.959338 1.379081 1.913828 15 C 3.719759 3.692168 2.415557 2.485976 2.958831 16 C 3.617592 2.337402 3.602870 2.807094 3.190166 17 C 4.739195 1.344653 3.988999 4.125375 4.396601 18 C 5.669200 2.401948 3.558809 5.043774 5.341401 19 C 5.855468 3.583282 2.339818 4.857270 5.126042 20 C 5.130142 4.058345 1.353599 3.791061 4.065826 21 C 2.869492 4.873922 3.238062 2.400694 3.214698 22 C 1.743800 5.046064 4.663065 2.909008 3.875531 23 C 1.714968 6.074470 7.058687 4.514536 5.441518 24 C 2.543188 6.206907 6.649991 4.946355 5.920683 25 C 3.989215 7.223639 7.696130 6.400991 7.377691 26 C 4.705695 8.068325 9.029583 7.372765 8.335965 27 C 6.079554 9.154332 10.069323 8.703410 9.673077 28 C 6.767523 9.480149 9.958046 9.170697 10.148292 29 C 6.299394 8.779851 8.772700 8.418669 9.386742 30 C 4.984025 7.641928 7.563678 7.035000 8.002544 31 C 8.197059 10.736723 11.212575 10.596766 11.574229 32 H 7.352427 6.861582 5.487239 4.584157 3.633283 33 H 7.406476 7.252817 2.737586 4.923438 4.573420 34 H 3.017593 2.587231 4.482405 2.439865 2.839490 35 H 6.319255 2.661152 4.490200 6.026307 6.368577 36 H 3.733838 5.619460 3.028720 3.327182 4.060481 37 H 2.444679 6.689704 8.095895 5.282436 6.154318 38 H 4.431512 8.051208 9.368423 7.234358 8.165411 39 H 6.775448 9.895469 11.082030 9.497839 10.454987 40 H 7.123141 9.273589 8.913079 9.030834 9.981006 41 H 4.918536 7.251068 6.642395 6.581306 7.521469 42 H 5.267488 6.497749 2.223914 3.351864 3.512632 43 H 4.666331 6.966996 3.798550 2.601278 2.690454 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197788 6.630622 6.149564 0.000000 10 N 15.698815 14.237255 13.664994 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830938 15.431814 12 C 1.321305 2.197955 1.339577 7.200832 14.602644 13 C 3.608948 2.433211 1.453655 4.892243 12.323679 14 C 4.483188 2.890336 2.442517 3.774898 11.368310 15 C 4.964552 3.795851 3.315032 3.604287 10.971861 16 C 5.587162 4.289721 4.231774 4.024625 11.128706 17 C 6.168106 5.235830 5.155977 4.838994 11.391463 18 C 6.431849 5.899125 5.522087 5.126847 11.275140 19 C 5.688324 5.399727 4.754692 5.073183 11.463839 20 C 4.802525 4.315971 3.553867 4.522308 11.463165 21 C 5.792963 4.353255 3.768779 2.409294 9.945577 22 C 7.090658 5.402205 5.044668 1.299105 8.870257 23 C 9.187262 7.247413 7.169118 2.303202 7.766191 24 C 9.310065 7.570344 7.251757 1.377652 6.860295 25 C 10.641118 8.983550 8.579166 2.458622 5.385850 26 C 11.817302 10.044949 9.752059 3.743089 4.826389 27 C 13.052225 11.344982 10.983847 4.878467 3.505832 28 C 13.232853 11.694420 11.182816 5.072183 2.591206 29 C 12.202501 10.805748 10.184513 4.219951 3.506280 30 C 10.875388 9.433785 8.845812 2.835799 4.827455 31 C 14.591868 13.098994 12.550728 6.472170 1.157525 32 H 2.150522 2.099984 3.132928 8.589195 16.196255 33 H 2.149191 3.226975 2.128950 7.345682 14.520825 34 H 5.902443 4.280862 4.497678 4.101721 11.203342 35 H 7.463889 6.980617 6.605403 5.586119 11.055934 36 H 6.046468 4.896413 4.044288 2.566748 9.704588 37 H 10.040480 8.017381 8.055474 3.346273 7.734410 38 H 11.857228 9.960717 9.809697 4.102906 5.626906 39 H 13.960137 12.182612 11.890693 5.843229 3.488312 40 H 12.521684 11.278932 10.552395 4.848549 3.489127 41 H 10.100609 8.806545 8.111302 2.457408 5.644117 42 H 3.934462 3.309119 2.068724 4.954269 12.123402 43 H 4.151328 2.778071 2.083241 5.079160 12.380117 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070876 3.611972 1.516218 0.000000 15 C 4.720405 4.144173 2.695962 1.568030 0.000000 16 C 5.116101 5.057251 3.898161 2.589647 1.478376 17 C 5.834068 5.739288 4.984109 3.819859 2.449499 18 C 6.396776 5.871425 5.300928 4.368288 2.816579 19 C 5.874124 4.961410 4.502990 3.884632 2.437681 20 C 4.942286 3.921691 3.176062 2.672463 1.468741 21 C 5.500244 4.800073 2.594259 1.467357 1.580395 22 C 6.622994 6.176975 3.871093 2.617111 2.687373 23 C 8.502925 8.397722 6.064540 4.789386 4.902355 24 C 8.808754 8.382766 6.024621 4.833281 4.740784 25 C 10.211153 9.655173 7.301392 6.185109 5.972683 26 C 11.292216 10.882410 8.499422 7.339250 7.181351 27 C 12.584874 12.072700 9.697335 8.585144 8.354924 28 C 12.902894 12.175613 9.859298 8.844166 8.507592 29 C 11.977554 11.100222 8.855125 7.920845 7.522651 30 C 10.613629 9.797175 7.528469 6.552864 6.197517 31 C 14.299351 13.510921 11.215751 10.236599 9.862981 32 H 1.080589 3.137197 4.464567 4.892093 5.500272 33 H 3.150964 1.079889 2.879938 4.054624 4.431480 34 H 5.195449 5.483853 4.174846 2.766727 2.218490 35 H 7.452616 6.918491 6.345357 5.378028 3.813727 36 H 5.973168 4.902594 2.750847 2.174911 2.208851 37 H 9.268208 9.315229 7.001962 5.728537 5.882083 38 H 11.217597 11.003676 8.618650 7.404145 7.349993 39 H 13.432579 13.013943 10.621377 9.482134 9.287144 40 H 12.407870 11.373665 9.223761 8.393305 7.924278 41 H 9.942427 8.981322 6.797543 5.919194 5.502567 42 H 4.148715 2.668301 1.085132 2.174787 2.907821 43 H 3.892975 3.180757 1.092709 2.117049 3.557993 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772647 2.378499 1.349031 0.000000 20 C 2.436816 2.723918 2.345355 1.333470 0.000000 21 C 2.638992 3.743043 4.083679 3.662324 2.647690 22 C 3.118510 4.179516 4.711696 4.634079 3.879971 23 C 4.785105 5.670701 6.420056 6.697620 6.157696 24 C 4.861959 5.630267 6.080764 6.236857 5.774353 25 C 6.107182 6.701724 6.966693 7.141425 6.828184 26 C 7.154827 7.721398 8.096322 8.395812 8.118068 27 C 8.359814 8.825121 9.067527 9.361572 9.174392 28 C 8.657978 9.038423 9.058947 9.245310 9.130390 29 C 7.822479 8.191605 8.070722 8.128229 8.011285 30 C 6.521092 6.991280 6.966899 7.000862 6.782302 31 C 10.017445 10.326198 10.263398 10.451576 10.405954 32 H 5.663507 6.312452 7.000417 6.629547 5.798395 33 H 5.513518 6.102861 5.985962 4.898879 3.914069 34 H 1.081342 2.108008 3.394880 3.853823 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477835 4.397219 4.403821 3.725953 2.718600 37 H 5.620954 6.456391 7.292883 7.671617 7.171150 38 H 7.189873 7.817011 8.373430 8.753938 8.426093 39 H 9.206875 9.664359 9.977473 10.338859 10.161119 40 H 8.326591 8.617651 8.320133 8.282548 8.231990 41 H 5.995603 6.455220 6.287950 6.172324 5.937232 42 H 4.304685 5.236433 5.258284 4.251750 2.951549 43 H 4.680521 5.870297 6.284343 5.535452 4.205971 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615456 2.219634 1.365238 0.000000 25 C 4.864293 3.588323 2.539039 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283184 5.975517 4.405987 3.776835 2.419854 28 C 7.447344 6.306965 5.211361 4.269107 2.794645 29 C 6.478540 5.512641 4.953626 3.762260 2.420059 30 C 5.120044 4.128594 3.772887 2.484441 1.398630 31 C 8.822954 7.722896 6.621426 5.702775 4.228325 32 H 6.331456 7.342473 9.050905 9.478810 10.911662 33 H 5.010646 6.458452 8.786976 8.609225 9.785994 34 H 2.952331 3.073070 4.321942 4.696908 6.031609 35 H 4.930419 5.374513 6.848315 6.426056 7.132797 36 H 1.084756 2.125578 4.475312 3.907878 4.939789 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228584 6.869495 5.064266 4.650159 3.401998 40 H 6.932079 6.144225 5.894670 4.629254 3.402385 41 H 4.457905 3.726151 4.039144 2.673908 2.143539 42 H 2.759943 4.148495 6.475201 6.207025 7.351430 43 H 3.058118 4.073784 6.035795 6.087832 7.361682 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398512 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452535 3.717610 32 H 11.926123 13.247659 13.643680 12.776300 11.401883 33 H 11.074090 12.194433 12.175011 11.023295 9.775552 34 H 6.936903 8.213887 8.682534 7.986710 6.666579 35 H 8.197798 9.056238 8.980558 8.024507 7.046659 36 H 6.270701 7.329756 7.304820 6.205623 4.916465 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631927 9.740276 9.747617 8.640794 7.374765 43 H 8.487805 9.693676 9.917472 8.980595 7.666700 31 32 33 34 35 31 C 0.000000 32 H 15.054348 0.000000 33 H 13.461799 4.166409 0.000000 34 H 10.072821 5.610037 6.085703 0.000000 35 H 10.099357 8.022391 6.978572 4.187792 0.000000 36 H 8.618891 6.900815 4.882184 3.961372 5.185167 37 H 6.628382 9.737054 9.759607 5.032189 7.665988 38 H 4.579107 11.772860 11.295691 6.812332 8.525583 39 H 2.673611 14.052492 13.176703 8.981346 9.941116 40 H 2.673770 13.255155 11.196322 8.610032 8.218457 41 H 4.593538 10.782904 8.885310 6.287697 6.417600 42 H 11.050154 5.198669 2.576495 4.789662 6.249072 43 H 11.272919 4.796779 3.545916 4.768872 7.314010 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634067 2.243046 0.000000 39 H 8.333333 4.693584 2.450806 0.000000 40 H 6.514222 6.336645 4.950920 4.297964 0.000000 41 H 4.097747 4.789958 4.289936 4.949507 2.475359 42 H 2.495240 7.476684 8.882284 10.717206 8.887292 43 H 3.194529 6.906379 8.551571 10.578250 9.394793 41 42 43 41 H 0.000000 42 H 6.536273 0.000000 43 H 7.010348 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202165 0.0637648 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4134286646 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000050 0.000032 -0.000023 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 248. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3426 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 248. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1998 1914. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000942 -0.000000003 -0.000000456 2 9 0.000000654 0.000001889 -0.000000428 3 9 0.000001412 -0.000000074 0.000000638 4 8 -0.000000488 0.000000066 -0.000000212 5 1 -0.000000350 0.000000056 -0.000000203 6 7 0.000000851 -0.000000062 0.000000222 7 7 0.000000179 0.000000003 -0.000000002 8 7 0.000000288 -0.000000336 0.000000232 9 7 -0.000000467 -0.000000265 -0.000000127 10 7 -0.000000646 -0.000000689 -0.000000351 11 6 0.000000239 -0.000000140 0.000000299 12 6 0.000001026 -0.000000553 0.000000968 13 6 0.000000182 -0.000000691 0.000000485 14 6 -0.000000141 -0.000000260 0.000000006 15 6 0.000000876 0.000000227 0.000000106 16 6 0.000000156 0.000000909 -0.000000227 17 6 0.000000747 0.000001674 -0.000000259 18 6 0.000001461 0.000001174 0.000000236 19 6 0.000001203 0.000000596 0.000000421 20 6 0.000000995 0.000000548 0.000000247 21 6 0.000000280 -0.000000400 0.000000301 22 6 -0.000000304 0.000000011 -0.000000067 23 6 -0.000001056 0.000000071 -0.000000525 24 6 -0.000000739 -0.000000126 -0.000000321 25 6 -0.000000707 -0.000000221 -0.000000264 26 6 -0.000001152 -0.000000120 -0.000000496 27 6 -0.000001133 0.000000069 -0.000000411 28 6 -0.000000778 -0.000000426 -0.000000054 29 6 -0.000000318 -0.000000608 0.000000276 30 6 -0.000000256 -0.000000454 0.000000065 31 6 -0.000000563 -0.000000478 -0.000000133 32 1 0.000000204 0.000000370 -0.000000087 33 1 0.000001218 -0.000000613 0.000000812 34 1 -0.000000083 0.000000862 -0.000000422 35 1 0.000001625 0.000001574 0.000000133 36 1 0.000000400 -0.000000534 0.000000373 37 1 -0.000001586 0.000000134 -0.000000817 38 1 -0.000001596 -0.000000011 -0.000000768 39 1 -0.000001555 -0.000000142 -0.000000722 40 1 0.000000172 -0.000000682 0.000000308 41 1 0.000000164 -0.000000484 0.000000259 42 1 0.000000601 -0.000000860 0.000000620 43 1 -0.000000071 -0.000001003 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001889 RMS 0.000000661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000083 Search for a local minimum. Step number 56 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 56 DE= 4.46D-11 DEPred=-1.09D-11 R=-4.08D+00 Trust test=-4.08D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00040 0.00150 0.00234 0.00329 0.00896 Eigenvalues --- 0.01217 0.01457 0.01532 0.01602 0.01822 Eigenvalues --- 0.01858 0.01938 0.01999 0.02042 0.02114 Eigenvalues --- 0.02131 0.02153 0.02171 0.02189 0.02218 Eigenvalues --- 0.02230 0.02235 0.02249 0.02296 0.02386 Eigenvalues --- 0.02452 0.02532 0.02589 0.02631 0.02757 Eigenvalues --- 0.02839 0.03691 0.04439 0.05325 0.05621 Eigenvalues --- 0.05758 0.05891 0.06558 0.06613 0.07532 Eigenvalues --- 0.07805 0.08389 0.09177 0.10208 0.12503 Eigenvalues --- 0.12906 0.14877 0.15674 0.15885 0.15939 Eigenvalues --- 0.15989 0.16001 0.16007 0.16017 0.16151 Eigenvalues --- 0.16489 0.17777 0.19813 0.20833 0.21345 Eigenvalues --- 0.21992 0.22476 0.22930 0.23117 0.24000 Eigenvalues --- 0.24108 0.24321 0.24373 0.24677 0.24989 Eigenvalues --- 0.25137 0.25841 0.26186 0.26839 0.27958 Eigenvalues --- 0.29259 0.29921 0.30503 0.31942 0.32381 Eigenvalues --- 0.33252 0.34202 0.34385 0.35012 0.35099 Eigenvalues --- 0.35290 0.35351 0.35403 0.35473 0.35486 Eigenvalues --- 0.35516 0.35619 0.35759 0.35837 0.35922 Eigenvalues --- 0.35999 0.36287 0.36858 0.40655 0.42320 Eigenvalues --- 0.42761 0.43422 0.44712 0.46037 0.46348 Eigenvalues --- 0.46952 0.48122 0.48430 0.49328 0.49680 Eigenvalues --- 0.51021 0.51520 0.52052 0.53051 0.54084 Eigenvalues --- 0.54650 0.56540 0.57320 0.59123 0.60753 Eigenvalues --- 0.65075 0.67943 1.30274 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.47936289D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42902 0.57098 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008090 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 -0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 -0.00000 0.00000 0.00000 0.00000 2.54103 R4 2.55793 0.00000 -0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60609 -0.00000 0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 -0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 -0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 -0.00000 -0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 -0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 -0.00000 -0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96315 0.00000 -0.00000 -0.00000 -0.00000 2.96314 R22 2.77290 0.00000 0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 0.00000 0.00000 -0.00000 0.00000 2.77552 R25 2.98651 -0.00000 0.00000 0.00000 0.00000 2.98652 R26 2.54025 0.00000 -0.00000 0.00000 -0.00000 2.54025 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 -0.00000 0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 -0.00000 -0.00000 0.00000 -0.00000 2.54930 R30 2.05727 -0.00000 -0.00000 0.00000 0.00000 2.05727 R31 2.51989 -0.00000 -0.00000 0.00000 -0.00000 2.51989 R32 2.79168 -0.00000 -0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 -0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 -0.00000 -0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64280 -0.00000 -0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 -0.00000 -0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 -0.00000 -0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 -0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55365 -0.00000 -0.00000 -0.00000 -0.00000 1.55365 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 -0.00000 -0.00000 -0.00000 -0.00000 1.79679 A4 1.79617 0.00000 0.00000 0.00000 0.00000 1.79617 A5 1.90787 0.00000 -0.00000 0.00000 0.00000 1.90787 A6 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 -0.00000 -0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99788 -0.00000 -0.00000 0.00000 -0.00000 1.99788 A10 2.15941 -0.00000 -0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 -0.00000 -0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93104 -0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88966 0.00000 -0.00000 -0.00000 -0.00000 1.88966 A17 1.90191 0.00000 -0.00000 -0.00000 -0.00000 1.90191 A18 1.96153 0.00000 -0.00000 -0.00000 -0.00000 1.96153 A19 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A20 1.90505 -0.00000 -0.00000 -0.00000 -0.00000 1.90505 A21 1.97114 0.00000 0.00000 0.00000 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3.14184 -0.00000 -0.00000 -0.00000 -0.00000 3.14184 D1 0.00920 0.00000 -0.00000 -0.00000 -0.00000 0.00920 D2 3.12517 0.00000 -0.00000 -0.00000 -0.00001 3.12517 D3 -0.00783 0.00000 0.00000 0.00000 0.00000 -0.00782 D4 3.14006 -0.00000 0.00000 -0.00000 -0.00000 3.14006 D5 -0.81325 0.00000 0.00000 0.00001 0.00001 -0.81323 D6 1.73350 0.00000 0.00000 0.00001 0.00001 1.73351 D7 2.95449 -0.00000 0.00000 0.00001 0.00001 2.95450 D8 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13399 0.00000 0.00000 -0.00000 -0.00000 3.13399 D10 0.00769 -0.00000 -0.00000 -0.00000 -0.00000 0.00769 D11 -3.13188 0.00000 0.00000 0.00000 0.00000 -3.13188 D12 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00010 D13 3.12649 -0.00000 0.00000 0.00000 0.00000 3.12650 D14 0.00525 0.00000 0.00000 0.00000 0.00000 0.00525 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00505 D17 3.13461 -0.00000 -0.00000 -0.00000 -0.00000 3.13461 D18 -3.12953 0.00000 -0.00000 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0.00001 3.04217 D55 -2.52106 -0.00000 0.00000 -0.00000 0.00000 -2.52106 D56 0.49064 0.00000 0.00000 0.00000 0.00000 0.49064 D57 1.19108 0.00000 0.00001 0.00001 0.00001 1.19109 D58 -2.08040 0.00000 0.00001 0.00001 0.00001 -2.08039 D59 -0.21496 0.00000 0.00000 0.00000 0.00000 -0.21495 D60 -2.56676 0.00000 0.00000 0.00000 0.00001 -2.56676 D61 2.31334 -0.00000 -0.00000 -0.00000 -0.00000 2.31333 D62 -0.03847 -0.00000 -0.00000 -0.00000 -0.00000 -0.03847 D63 3.13311 0.00000 0.00000 0.00000 0.00000 3.13312 D64 -0.20402 -0.00000 0.00000 0.00000 0.00000 -0.20402 D65 -0.02306 -0.00000 -0.00000 -0.00000 -0.00000 -0.02306 D66 2.92299 -0.00000 0.00000 -0.00000 -0.00000 2.92299 D67 -2.84909 0.00000 0.00000 0.00000 0.00000 -2.84909 D68 0.46851 -0.00000 0.00000 -0.00000 0.00000 0.46852 D69 0.48412 0.00000 0.00000 0.00000 0.00000 0.48412 D70 -2.48147 0.00000 0.00000 0.00000 0.00000 -2.48146 D71 -0.25695 -0.00000 -0.00000 -0.00000 -0.00000 -0.25696 D72 2.69625 -0.00000 -0.00000 -0.00000 -0.00000 2.69625 D73 2.76717 0.00000 -0.00000 0.00000 0.00000 2.76717 D74 -0.24004 -0.00000 -0.00000 0.00000 0.00000 -0.24004 D75 -0.09106 0.00000 0.00002 0.00006 0.00008 -0.09097 D76 3.02343 0.00000 0.00002 0.00006 0.00008 3.02351 D77 1.24796 0.00000 0.00002 0.00006 0.00008 1.24804 D78 -1.92074 0.00000 0.00002 0.00006 0.00007 -1.92067 D79 -2.68767 0.00000 0.00002 0.00005 0.00007 -2.68760 D80 0.42681 0.00000 0.00002 0.00005 0.00007 0.42688 D81 0.00533 -0.00000 -0.00000 -0.00000 -0.00001 0.00533 D82 -3.13557 -0.00000 -0.00000 -0.00001 -0.00001 -3.13558 D83 3.13995 0.00000 -0.00000 0.00000 0.00000 3.13995 D84 -0.00095 -0.00000 -0.00000 0.00000 -0.00000 -0.00095 D85 3.14099 -0.00000 -0.00002 0.00001 -0.00001 3.14098 D86 -0.00061 -0.00000 -0.00002 0.00001 -0.00001 -0.00062 D87 -0.00132 -0.00000 -0.00002 0.00002 -0.00001 -0.00133 D88 3.14026 -0.00000 -0.00002 0.00002 -0.00001 3.14025 D89 -3.14152 0.00000 -0.00000 0.00000 0.00000 -3.14151 D90 0.00022 0.00000 -0.00000 0.00000 0.00000 0.00022 D91 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 D92 -3.14136 -0.00000 -0.00000 0.00000 -0.00000 -3.14136 D93 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D94 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D95 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D96 -3.14151 -0.00000 0.00000 -0.00000 0.00000 -3.14151 D97 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D100 -0.00025 0.00000 0.00000 -0.00000 0.00000 -0.00025 D101 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D103 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D104 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D105 0.00012 0.00000 -0.00000 0.00000 0.00000 0.00012 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 -0.00000 0.00000 0.00000 3.14148 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 0.000366 0.000006 NO RMS Displacement 0.000081 0.000004 NO Predicted change in Energy=-6.539495D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733319 5.276090 7.319228 2 9 0 -1.124136 7.878287 3.771892 3 9 0 3.834241 9.718505 3.961286 4 8 0 3.139180 5.677381 4.877614 5 1 0 3.376289 5.429700 3.957915 6 7 0 5.318334 7.406733 0.969466 7 7 0 4.494899 6.002091 2.518920 8 7 0 4.996967 7.113145 3.110053 9 7 0 2.017039 7.547519 8.471826 10 7 0 -0.448407 9.374302 15.437580 11 6 0 4.707950 6.228376 1.237015 12 6 0 5.478120 7.936531 2.169312 13 6 0 4.934110 7.260020 4.554903 14 6 0 3.530510 6.987235 5.059294 15 6 0 2.380859 8.044484 4.920585 16 6 0 1.044657 7.520213 4.566604 17 6 0 0.090938 8.347740 4.105511 18 6 0 0.283532 9.778260 4.193707 19 6 0 1.558993 10.217534 4.182566 20 6 0 2.589626 9.395835 4.384425 21 6 0 3.039732 7.615071 6.291404 22 6 0 2.290652 6.927839 7.363311 23 6 0 1.090276 5.482041 8.895679 24 6 0 1.333323 6.743636 9.357394 25 6 0 0.942635 7.293545 10.668636 26 6 0 0.246469 6.522507 11.606335 27 6 0 -0.113424 7.052222 12.832474 28 6 0 0.220975 8.374238 13.142772 29 6 0 0.916151 9.154768 12.215192 30 6 0 1.270916 8.614293 10.991161 31 6 0 -0.149485 8.927619 14.412405 32 1 0 4.412994 5.519298 0.476829 33 1 0 5.925025 8.892376 2.399085 34 1 0 0.837735 6.466647 4.694987 35 1 0 -0.579325 10.398500 4.430262 36 1 0 3.646813 8.420233 6.691234 37 1 0 0.580780 4.667167 9.387397 38 1 0 -0.020541 5.496299 11.382943 39 1 0 -0.652522 6.446821 13.551711 40 1 0 1.175150 10.179307 12.455963 41 1 0 1.809339 9.212519 10.267236 42 1 0 5.278851 8.256595 4.810842 43 1 0 5.595462 6.522475 5.016045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245958 0.000000 3 F 5.951865 5.292237 0.000000 4 O 2.845868 4.923665 4.201601 0.000000 5 H 3.744513 5.126794 4.313187 0.981536 0.000000 6 N 7.596805 7.041404 4.061749 4.797185 4.075662 7 N 5.585370 6.055048 4.040869 2.739862 1.910399 8 N 5.634122 6.204142 2.977319 2.938888 2.485851 9 N 2.562883 5.662665 5.325446 4.204162 5.167990 10 N 9.352161 11.780618 12.254178 11.749507 12.726779 11 C 6.837295 6.569706 4.512873 4.002323 3.132810 12 C 6.900950 6.794221 3.014787 4.231937 3.728403 13 C 4.671460 6.139845 2.757941 2.414676 2.476545 14 C 3.356369 4.910917 2.959343 1.379081 1.913828 15 C 3.719786 3.692168 2.415558 2.485976 2.958836 16 C 3.617635 2.337402 3.602870 2.807096 3.190181 17 C 4.739244 1.344654 3.988999 4.125378 4.396621 18 C 5.669242 2.401948 3.558809 5.043775 5.341416 19 C 5.855503 3.583282 2.339818 4.857271 5.126051 20 C 5.130169 4.058346 1.353599 3.791062 4.065831 21 C 2.869490 4.873912 3.238074 2.400695 3.214699 22 C 1.743800 5.046030 4.663074 2.909010 3.875533 23 C 1.714968 6.074439 7.058697 4.514534 5.441517 24 C 2.543188 6.206800 6.649994 4.946357 5.920685 25 C 3.989215 7.223472 7.696126 6.400995 7.377694 26 C 4.705695 8.068160 9.029579 7.372768 8.335967 27 C 6.079554 9.154128 10.069314 8.703414 9.673080 28 C 6.767523 9.479909 9.958033 9.170704 10.148296 29 C 6.299394 8.779606 8.772685 8.418677 9.386748 30 C 4.984025 7.641716 7.563667 7.035007 8.002549 31 C 8.197059 10.736459 11.212558 10.596774 11.574234 32 H 7.352431 6.861638 5.487234 4.584157 3.633283 33 H 7.406466 7.252837 2.737579 4.923437 4.573416 34 H 3.017638 2.587233 4.482404 2.439866 2.839506 35 H 6.319299 2.661155 4.490200 6.026307 6.368593 36 H 3.733828 5.619450 3.028738 3.327183 4.060481 37 H 2.444679 6.689688 8.095907 5.282432 6.154316 38 H 4.431512 8.051080 9.368424 7.234358 8.165411 39 H 6.775448 9.895271 11.082022 9.497843 10.454989 40 H 7.123141 9.273322 8.913060 9.030843 9.981012 41 H 4.918537 7.250858 6.642383 6.581315 7.521475 42 H 5.267467 6.497751 2.223921 3.351864 3.512629 43 H 4.666292 6.967004 3.798555 2.601282 2.690451 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197791 6.630628 6.149574 0.000000 10 N 15.698820 14.237270 13.665023 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830941 15.431815 12 C 1.321306 2.197955 1.339576 7.200839 14.602665 13 C 3.608948 2.433211 1.453655 4.892264 12.323731 14 C 4.483190 2.890339 2.442518 3.774902 11.368319 15 C 4.964557 3.795857 3.315033 3.604255 10.971798 16 C 5.587181 4.289741 4.231784 4.024553 11.128567 17 C 6.168139 5.235859 5.155995 4.838897 11.391247 18 C 6.431881 5.899150 5.522102 5.126750 11.274911 19 C 5.688344 5.399743 4.754701 5.073119 11.463684 20 C 4.802532 4.315979 3.553870 4.522276 11.463087 21 C 5.792966 4.353257 3.768779 2.409296 9.945579 22 C 7.090659 5.402207 5.044669 1.299105 8.870257 23 C 9.187261 7.247411 7.169115 2.303202 7.766191 24 C 9.310067 7.570348 7.251765 1.377653 6.860294 25 C 10.641120 8.983557 8.579180 2.458622 5.385850 26 C 11.817303 10.044954 9.752072 3.743089 4.826389 27 C 13.052227 11.344990 10.983864 4.878467 3.505831 28 C 13.232857 11.694432 11.182840 5.072184 2.591205 29 C 12.202507 10.805762 10.184539 4.219951 3.506281 30 C 10.875393 9.433798 8.845834 2.835799 4.827455 31 C 14.591872 13.099008 12.550755 6.472170 1.157525 32 H 2.150521 2.099984 3.132929 8.589194 16.196245 33 H 2.149191 3.226975 2.128950 7.345691 14.520855 34 H 5.902460 4.280880 4.497687 4.101653 11.203210 35 H 7.463923 6.980644 6.605417 5.586004 11.055640 36 H 6.046469 4.896413 4.044286 2.566768 9.704620 37 H 10.040478 8.017376 8.055468 3.346273 7.734408 38 H 11.857228 9.960719 9.809704 4.102906 5.626905 39 H 13.960138 12.182619 11.890708 5.843229 3.488310 40 H 12.521691 11.278949 10.552425 4.848549 3.489128 41 H 10.100615 8.806559 8.111326 2.457410 5.644116 42 H 3.934462 3.309119 2.068724 4.954292 12.123462 43 H 4.151327 2.778070 2.083241 5.079197 12.380213 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070878 3.611972 1.516218 0.000000 15 C 4.720412 4.144174 2.695959 1.568029 0.000000 16 C 5.116124 5.057264 3.898163 2.589647 1.478376 17 C 5.834105 5.739311 4.984115 3.819860 2.449499 18 C 6.396810 5.871446 5.300931 4.368287 2.816578 19 C 5.874146 4.961424 4.502992 3.884632 2.437680 20 C 4.942295 3.921695 3.176062 2.672464 1.468741 21 C 5.500247 4.800074 2.594256 1.467356 1.580397 22 C 6.622996 6.176976 3.871094 2.617110 2.687368 23 C 8.502924 8.397720 6.064537 4.789384 4.902356 24 C 8.808754 8.382771 6.024636 4.833283 4.740761 25 C 10.211153 9.655183 7.301419 6.185114 5.972645 26 C 11.292215 10.882419 8.499447 7.339253 7.181316 27 C 12.584873 12.072712 9.697369 8.585149 8.354880 28 C 12.902896 12.175630 9.859342 8.844174 8.507538 29 C 11.977557 11.100241 8.855173 7.920854 7.522592 30 C 10.613631 9.797191 7.528510 6.552872 6.197464 31 C 14.299353 13.510940 11.215800 10.236607 9.862921 32 H 1.080589 3.137197 4.464567 4.892096 5.500282 33 H 3.150964 1.079889 2.879939 4.054624 4.431478 34 H 5.195470 5.483864 4.174847 2.766725 2.218490 35 H 7.452653 6.918513 6.345356 5.378025 3.813724 36 H 5.973169 4.902594 2.750843 2.174911 2.208852 37 H 9.268205 9.315225 7.001955 5.728533 5.882088 38 H 11.217594 11.003681 8.618666 7.404146 7.349969 39 H 13.432577 13.013954 10.621408 9.482138 9.287102 40 H 12.407873 11.373688 9.223815 8.393316 7.924211 41 H 9.942432 8.981340 6.797587 5.919204 5.502510 42 H 4.148715 2.668300 1.085132 2.174787 2.907816 43 H 3.892973 3.180756 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411875 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638987 3.743035 4.083669 3.662321 2.647694 22 C 3.118490 4.179488 4.711669 4.634065 3.879968 23 C 4.785093 5.670680 6.420037 6.697614 6.157698 24 C 4.861899 5.630181 6.080680 6.236805 5.774329 25 C 6.107092 6.701591 6.966558 7.141338 6.828141 26 C 7.154742 7.721271 8.096195 8.395731 8.118029 27 C 8.359711 8.824965 9.067368 9.361468 9.174341 28 C 8.657856 9.038235 9.058751 9.245178 9.130324 29 C 7.822351 8.191409 8.070512 8.128087 8.011213 30 C 6.520977 6.991107 6.966716 7.000739 6.782240 31 C 10.017313 10.325992 10.263181 10.451430 10.405880 32 H 5.663534 6.312494 7.000456 6.629572 5.798406 33 H 5.513525 6.102875 5.985975 4.898886 3.914068 34 H 1.081343 2.108009 3.394880 3.853823 3.427202 35 H 3.307634 2.181818 1.088659 2.160209 3.324106 36 H 3.477830 4.397211 4.403810 3.725950 2.718605 37 H 5.620951 6.456383 7.292877 7.671619 7.171157 38 H 7.189809 7.816915 8.373337 8.753880 8.426067 39 H 9.206777 9.664208 9.977321 10.338760 10.161070 40 H 8.326451 8.617436 8.319898 8.282385 8.231908 41 H 5.995485 6.455044 6.287758 6.172190 5.937164 42 H 4.304684 5.236433 5.258282 4.251747 2.951547 43 H 4.680524 5.870302 6.284344 5.535452 4.205971 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365237 0.000000 25 C 4.864294 3.588323 2.539039 1.474582 0.000000 26 C 6.102828 4.727180 3.023613 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447347 6.306965 5.211361 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822956 7.722896 6.621426 5.702775 4.228325 32 H 6.331461 7.342476 9.050905 9.478808 10.911658 33 H 5.010645 6.458452 8.786974 8.609231 9.786007 34 H 2.952324 3.073047 4.321925 4.696846 6.031521 35 H 4.930405 5.374480 6.848291 6.425954 7.132630 36 H 1.084756 2.125582 4.475313 3.907892 4.939811 37 H 4.931710 3.482991 1.079534 2.208833 2.944551 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932082 6.144225 5.894670 4.629253 3.402385 41 H 4.457908 3.726152 4.039144 2.673909 2.143539 42 H 2.759940 4.148496 6.475199 6.207042 7.351461 43 H 3.058114 4.073788 6.035790 6.087861 7.361734 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421107 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716904 2.452468 1.433680 2.452534 3.717609 32 H 11.926117 13.247652 13.643673 12.776295 11.401878 33 H 11.074102 12.194450 12.175034 11.023321 9.775573 34 H 6.936818 8.213786 8.682417 7.986590 6.666471 35 H 8.197639 9.056037 8.980309 8.024241 7.046430 36 H 6.270720 7.329779 7.304849 6.205656 4.916495 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631956 9.740314 9.747667 8.640848 7.374811 43 H 8.487853 9.693739 9.917551 8.980681 7.666773 31 32 33 34 35 31 C 0.000000 32 H 15.054340 0.000000 33 H 13.461826 4.166409 0.000000 34 H 10.072696 5.610063 6.085708 0.000000 35 H 10.099081 8.022436 6.978585 4.187793 0.000000 36 H 8.618921 6.900818 4.882183 3.961366 5.185149 37 H 6.628383 9.737053 9.759603 5.032182 7.665977 38 H 4.579107 11.772854 11.295698 6.812266 8.525467 39 H 2.673612 14.052484 13.176719 8.981248 9.940923 40 H 2.673770 13.255149 11.196352 8.609904 8.218157 41 H 4.593537 10.782902 8.885334 6.287590 6.417361 42 H 11.050209 5.198670 2.576495 4.789660 6.249065 43 H 11.273008 4.796778 3.545916 4.768874 7.314007 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634079 2.243046 0.000000 39 H 8.333353 4.693583 2.450805 0.000000 40 H 6.514258 6.336645 4.950920 4.297964 0.000000 41 H 4.097782 4.789959 4.289936 4.949507 2.475359 42 H 2.495235 7.476678 8.882303 10.717241 8.887354 43 H 3.194523 6.906368 8.551603 10.578309 9.394890 41 42 43 41 H 0.000000 42 H 6.536325 0.000000 43 H 7.010426 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202197 0.0637653 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4155821213 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000067 -0.000031 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 2328 1822. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 906. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 2465 2408. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 A.U. after 5 cycles NFock= 5 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 -0.000000982 0.000000075 -0.000000542 2 9 0.000000740 0.000002027 -0.000000457 3 9 0.000001411 -0.000000165 0.000000588 4 8 -0.000000333 -0.000000068 -0.000000222 5 1 -0.000000491 0.000000032 -0.000000294 6 7 0.000000896 -0.000000134 0.000000694 7 7 -0.000000024 -0.000000083 0.000000152 8 7 0.000000473 -0.000000511 0.000000508 9 7 -0.000000147 -0.000000188 0.000000073 10 7 -0.000000747 -0.000000266 0.000000536 11 6 0.000000442 0.000000156 0.000000021 12 6 0.000000822 -0.000000331 0.000000248 13 6 0.000000360 -0.000000639 0.000000240 14 6 0.000000147 -0.000000126 0.000000236 15 6 0.000000411 0.000000144 0.000000296 16 6 0.000000384 0.000000902 -0.000000223 17 6 0.000000565 0.000001000 -0.000000165 18 6 0.000001289 0.000001664 -0.000000024 19 6 0.000001502 0.000000656 0.000000449 20 6 0.000001210 0.000000300 0.000000604 21 6 0.000000036 0.000000006 -0.000000171 22 6 -0.000000493 -0.000000221 -0.000000117 23 6 -0.000001285 0.000000045 -0.000000642 24 6 -0.000000700 -0.000000144 -0.000000289 25 6 -0.000000734 -0.000000260 -0.000000278 26 6 -0.000001218 -0.000000146 -0.000000504 27 6 -0.000001225 -0.000000386 -0.000000454 28 6 -0.000000593 -0.000000272 -0.000000168 29 6 -0.000000179 -0.000000468 0.000000006 30 6 -0.000000214 -0.000000341 0.000000074 31 6 -0.000000646 -0.000000874 -0.000000664 32 1 0.000000183 0.000000270 0.000000024 33 1 0.000001275 -0.000000685 0.000000910 34 1 -0.000000089 0.000001026 -0.000000430 35 1 0.000001489 0.000001491 0.000000090 36 1 0.000000362 -0.000000599 0.000000468 37 1 -0.000001535 0.000000208 -0.000000795 38 1 -0.000001517 0.000000069 -0.000000730 39 1 -0.000001499 -0.000000116 -0.000000648 40 1 0.000000152 -0.000000667 0.000000356 41 1 0.000000098 -0.000000533 0.000000252 42 1 0.000000580 -0.000000833 0.000000631 43 1 -0.000000172 -0.000001015 0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002027 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 0.000000689 RMS 0.000000070 Search for a local minimum. Step number 57 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 57 DE= -3.77D-11 DEPred=-6.54D-11 R= 5.77D-01 Trust test= 5.77D-01 RLast= 1.98D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00057 0.00127 0.00290 0.00318 0.00934 Eigenvalues --- 0.01213 0.01509 0.01545 0.01600 0.01817 Eigenvalues --- 0.01864 0.01930 0.02001 0.02048 0.02114 Eigenvalues --- 0.02128 0.02150 0.02171 0.02189 0.02218 Eigenvalues --- 0.02223 0.02235 0.02250 0.02288 0.02412 Eigenvalues --- 0.02446 0.02531 0.02572 0.02609 0.02656 Eigenvalues --- 0.02804 0.03572 0.04270 0.05357 0.05633 Eigenvalues --- 0.05778 0.05866 0.06575 0.06619 0.07541 Eigenvalues --- 0.07740 0.08548 0.09103 0.10155 0.12531 Eigenvalues --- 0.12998 0.14457 0.15747 0.15882 0.15943 Eigenvalues --- 0.15998 0.16004 0.16015 0.16022 0.16149 Eigenvalues --- 0.16642 0.17650 0.19711 0.20760 0.21358 Eigenvalues --- 0.21995 0.22459 0.22908 0.22989 0.23987 Eigenvalues --- 0.24222 0.24274 0.24455 0.24639 0.24996 Eigenvalues --- 0.25161 0.25841 0.26072 0.27041 0.28033 Eigenvalues --- 0.29388 0.29877 0.30780 0.31993 0.32360 Eigenvalues --- 0.33226 0.34165 0.34471 0.35014 0.35094 Eigenvalues --- 0.35284 0.35350 0.35394 0.35467 0.35479 Eigenvalues --- 0.35492 0.35635 0.35768 0.35788 0.35924 Eigenvalues --- 0.36001 0.36253 0.36703 0.40625 0.42302 Eigenvalues --- 0.42760 0.43344 0.44279 0.46040 0.46488 Eigenvalues --- 0.46930 0.48007 0.48291 0.49624 0.49750 Eigenvalues --- 0.51029 0.51796 0.52206 0.53062 0.53812 Eigenvalues --- 0.54778 0.56503 0.57060 0.59108 0.60603 Eigenvalues --- 0.65057 0.67087 1.37612 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-4.98220666D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73298 0.26702 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003341 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 -0.00000 0.00000 -0.00000 3.29530 R2 3.24082 0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 -0.00000 -0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 0.00000 0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60609 0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 -0.00000 -0.00000 0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 -0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 -0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 -0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 -0.00000 -0.00000 0.00000 0.00000 2.60339 R15 2.18741 0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 0.00000 -0.00000 0.00000 0.00000 2.86524 R19 2.05060 0.00000 -0.00000 0.00000 0.00000 2.05060 R20 2.06492 -0.00000 -0.00000 0.00000 -0.00000 2.06492 R21 2.96314 -0.00000 0.00000 -0.00000 -0.00000 2.96314 R22 2.77290 -0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 0.00000 -0.00000 0.00000 0.00000 2.79373 R24 2.77552 -0.00000 -0.00000 0.00000 0.00000 2.77552 R25 2.98652 -0.00000 -0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 0.00000 0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 0.00000 0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 -0.00000 -0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 0.00000 0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 0.00000 -0.00000 0.00000 0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 0.00000 2.78656 R37 2.64456 0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04780 -0.00000 -0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 -0.00000 0.00000 2.70926 R45 2.61590 -0.00000 -0.00000 0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 -0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79617 -0.00000 -0.00000 0.00000 0.00000 1.79617 A5 1.90787 0.00000 -0.00000 -0.00000 -0.00000 1.90787 A6 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 0.00000 -0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 -0.00000 -0.00000 0.00000 -0.00000 1.95486 A9 1.99788 0.00000 0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 -0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 -0.00000 -0.00000 0.00000 0.00000 1.93104 A16 1.88966 0.00000 0.00000 -0.00000 -0.00000 1.88966 A17 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A18 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A19 1.87388 -0.00000 -0.00000 0.00000 0.00000 1.87388 A20 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A21 1.97115 -0.00000 -0.00000 0.00000 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2.12018 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07434 0.00000 0.00000 0.00000 0.00000 2.07434 A61 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A62 2.10157 -0.00000 -0.00000 -0.00000 -0.00000 2.10157 A63 2.07288 -0.00000 0.00000 0.00000 0.00000 2.07288 A64 2.09030 -0.00000 -0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09413 -0.00000 -0.00000 -0.00000 -0.00000 2.09413 A67 2.09400 0.00000 0.00000 0.00000 0.00000 2.09400 A68 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09017 -0.00000 -0.00000 -0.00000 -0.00000 2.09017 A71 2.09369 -0.00000 -0.00000 -0.00000 -0.00000 2.09369 A72 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 -0.00000 -0.00000 -0.00000 2.07645 A75 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A76 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00920 0.00000 0.00000 0.00000 0.00000 0.00920 D2 3.12517 -0.00000 0.00000 -0.00000 0.00000 3.12517 D3 -0.00782 -0.00000 -0.00000 -0.00000 -0.00000 -0.00783 D4 3.14006 0.00000 0.00000 0.00000 0.00000 3.14006 D5 -0.81323 -0.00000 -0.00000 -0.00001 -0.00001 -0.81324 D6 1.73351 -0.00000 -0.00000 -0.00000 -0.00001 1.73350 D7 2.95450 -0.00000 -0.00000 -0.00000 -0.00001 2.95449 D8 -0.00820 -0.00000 -0.00000 0.00000 0.00000 -0.00820 D9 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D10 0.00769 0.00000 0.00000 -0.00000 0.00000 0.00769 D11 -3.13188 -0.00000 -0.00000 -0.00000 -0.00000 -3.13188 D12 -0.00010 0.00000 0.00000 -0.00000 0.00000 -0.00010 D13 3.12650 0.00000 -0.00000 0.00000 0.00000 3.12650 D14 0.00525 -0.00000 -0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00505 -0.00000 -0.00000 0.00000 -0.00000 -0.00505 D17 3.13461 0.00000 0.00000 0.00000 0.00000 3.13461 D18 -3.12953 -0.00000 0.00000 -0.00000 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-0.92345 D37 2.85992 -0.00000 0.00000 -0.00000 -0.00000 2.85992 D38 1.55136 0.00000 0.00000 -0.00000 -0.00000 1.55136 D39 -0.03813 -0.00000 -0.00000 -0.00000 -0.00000 -0.03813 D40 -2.56368 0.00000 -0.00000 -0.00000 -0.00000 -2.56368 D41 2.45033 -0.00000 -0.00000 0.00000 -0.00000 2.45033 D42 -0.07522 0.00000 -0.00000 0.00000 -0.00000 -0.07523 D43 0.10052 0.00000 0.00000 -0.00000 0.00000 0.10052 D44 2.67384 -0.00000 0.00000 -0.00000 -0.00000 2.67384 D45 -2.36175 -0.00000 0.00000 0.00000 0.00000 -2.36174 D46 0.21157 -0.00000 -0.00000 -0.00000 -0.00000 0.21157 D47 -2.85264 0.00000 0.00000 -0.00000 -0.00000 -2.85264 D48 0.30340 0.00000 0.00000 -0.00001 -0.00000 0.30340 D49 -0.25728 0.00000 0.00000 -0.00000 -0.00000 -0.25728 D50 2.89876 -0.00000 0.00000 -0.00000 -0.00000 2.89875 D51 2.32185 0.00000 0.00000 -0.00001 -0.00000 2.32185 D52 -0.80530 -0.00000 0.00000 -0.00001 -0.00000 -0.80530 D53 0.03046 0.00000 -0.00000 0.00001 0.00001 0.03047 D54 3.04217 -0.00000 -0.00000 0.00001 0.00000 3.04217 D55 -2.52106 0.00000 -0.00000 0.00001 0.00001 -2.52105 D56 0.49064 -0.00000 -0.00000 0.00000 0.00000 0.49065 D57 1.19109 -0.00000 -0.00000 0.00001 0.00001 1.19110 D58 -2.08039 -0.00000 -0.00000 0.00001 0.00000 -2.08039 D59 -0.21495 -0.00000 -0.00000 0.00000 0.00000 -0.21495 D60 -2.56676 -0.00000 -0.00000 0.00000 -0.00000 -2.56676 D61 2.31333 0.00000 0.00000 -0.00000 0.00000 2.31333 D62 -0.03847 0.00000 0.00000 -0.00000 -0.00000 -0.03847 D63 3.13312 -0.00000 -0.00000 -0.00000 -0.00000 3.13312 D64 -0.20402 0.00000 -0.00000 0.00000 0.00000 -0.20402 D65 -0.02306 0.00000 0.00000 0.00000 0.00000 -0.02306 D66 2.92299 0.00000 0.00000 0.00000 0.00000 2.92299 D67 -2.84909 -0.00000 -0.00000 0.00000 0.00000 -2.84908 D68 0.46852 0.00000 -0.00000 0.00000 0.00000 0.46852 D69 0.48412 -0.00000 -0.00000 0.00000 0.00000 0.48412 D70 -2.48146 -0.00000 -0.00000 0.00000 0.00000 -2.48146 D71 -0.25696 0.00000 0.00000 -0.00000 0.00000 -0.25695 D72 2.69625 -0.00000 0.00000 -0.00000 -0.00000 2.69625 D73 2.76717 -0.00000 -0.00000 -0.00001 -0.00001 2.76717 D74 -0.24004 0.00000 -0.00000 -0.00000 -0.00000 -0.24004 D75 -0.09097 -0.00000 -0.00002 -0.00001 -0.00003 -0.09100 D76 3.02351 -0.00000 -0.00002 -0.00001 -0.00003 3.02348 D77 1.24804 -0.00000 -0.00002 -0.00001 -0.00003 1.24801 D78 -1.92067 -0.00000 -0.00002 -0.00001 -0.00003 -1.92070 D79 -2.68760 -0.00000 -0.00002 -0.00001 -0.00003 -2.68762 D80 0.42688 -0.00000 -0.00002 -0.00001 -0.00003 0.42686 D81 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.13995 -0.00000 -0.00000 -0.00000 -0.00000 3.13995 D84 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D85 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 D86 -0.00062 0.00000 0.00000 -0.00001 -0.00000 -0.00062 D87 -0.00133 0.00000 0.00000 -0.00001 -0.00000 -0.00133 D88 3.14025 0.00000 0.00000 -0.00001 -0.00000 3.14025 D89 -3.14151 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D90 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D91 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D92 -3.14136 0.00000 0.00000 -0.00000 0.00000 -3.14136 D93 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D94 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D95 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D96 -3.14151 -0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14123 -0.00000 -0.00000 -0.00000 -0.00000 3.14123 D100 -0.00025 -0.00000 -0.00000 0.00000 -0.00000 -0.00025 D101 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D103 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D104 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.400159D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733264 5.276111 7.319210 2 9 0 -1.124138 7.878258 3.771833 3 9 0 3.834222 9.718507 3.961269 4 8 0 3.139181 5.677385 4.877622 5 1 0 3.376295 5.429702 3.957924 6 7 0 5.318374 7.406728 0.969488 7 7 0 4.494917 6.002095 2.518939 8 7 0 4.996978 7.113152 3.110072 9 7 0 2.017022 7.547527 8.471825 10 7 0 -0.448332 9.374279 15.437620 11 6 0 4.707986 6.228372 1.237035 12 6 0 5.478145 7.936532 2.169333 13 6 0 4.934103 7.260036 4.554920 14 6 0 3.530499 6.987244 5.059298 15 6 0 2.380843 8.044483 4.920569 16 6 0 1.044649 7.520202 4.566574 17 6 0 0.090929 8.347720 4.105467 18 6 0 0.283512 9.778243 4.193660 19 6 0 1.558970 10.217523 4.182532 20 6 0 2.589607 9.395833 4.384404 21 6 0 3.039703 7.615085 6.291398 22 6 0 2.290619 6.927852 7.363303 23 6 0 1.090231 5.482059 8.895665 24 6 0 1.333299 6.743646 9.357390 25 6 0 0.942630 7.293549 10.668640 26 6 0 0.246457 6.522513 11.606337 27 6 0 -0.113416 7.052221 12.832484 28 6 0 0.221010 8.374228 13.142794 29 6 0 0.916192 9.154756 12.215216 30 6 0 1.270936 8.614287 10.991177 31 6 0 -0.149429 8.927601 14.412437 32 1 0 4.413039 5.519291 0.476849 33 1 0 5.925048 8.892378 2.399107 34 1 0 0.837732 6.466634 4.694956 35 1 0 -0.579352 10.398477 4.430206 36 1 0 3.646774 8.420252 6.691231 37 1 0 0.580727 4.667188 9.387380 38 1 0 -0.020572 5.496312 11.382936 39 1 0 -0.652518 6.446822 13.551720 40 1 0 1.175211 10.179287 12.455997 41 1 0 1.809364 9.212512 10.267254 42 1 0 5.278833 8.256615 4.810857 43 1 0 5.595456 6.522499 5.016075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245931 0.000000 3 F 5.951863 5.292233 0.000000 4 O 2.845870 4.923667 4.201601 0.000000 5 H 3.744514 5.126787 4.313184 0.981536 0.000000 6 N 7.596810 7.041409 4.061746 4.797189 4.075666 7 N 5.585373 6.055040 4.040860 2.739862 1.910401 8 N 5.634128 6.204142 2.977316 2.938889 2.485855 9 N 2.562883 5.662701 5.325456 4.204161 5.167988 10 N 9.352161 11.780720 12.254199 11.749504 12.726777 11 C 6.837297 6.569702 4.512865 4.002325 3.132813 12 C 6.900957 6.794228 3.014788 4.231941 3.728408 13 C 4.671469 6.139846 2.757941 2.414677 2.476549 14 C 3.356372 4.910918 2.959343 1.379081 1.913828 15 C 3.719774 3.692169 2.415559 2.485976 2.958832 16 C 3.617615 2.337403 3.602868 2.807097 3.190175 17 C 4.739218 1.344653 3.988997 4.125380 4.396616 18 C 5.669218 2.401949 3.558809 5.043777 5.341412 19 C 5.855483 3.583280 2.339818 4.857270 5.126046 20 C 5.130158 4.058346 1.353599 3.791062 4.065828 21 C 2.869491 4.873913 3.238078 2.400695 3.214699 22 C 1.743800 5.046037 4.663078 2.909009 3.875532 23 C 1.714968 6.074442 7.058700 4.514535 5.441518 24 C 2.543188 6.206833 6.650003 4.946357 5.920684 25 C 3.989215 7.223528 7.696139 6.400993 7.377693 26 C 4.705695 8.068211 9.029590 7.372767 8.335966 27 C 6.079554 9.154195 10.069329 8.703413 9.673079 28 C 6.767523 9.479995 9.958052 9.170701 10.148295 29 C 6.299394 8.779698 8.772706 8.418674 9.386746 30 C 4.984025 7.641796 7.563686 7.035005 8.002547 31 C 8.197059 10.736555 11.212579 10.596771 11.574232 32 H 7.352431 6.861631 5.487224 4.584158 3.633284 33 H 7.406474 7.252850 2.737588 4.923441 4.573421 34 H 3.017620 2.587233 4.482402 2.439866 2.839497 35 H 6.319270 2.661156 4.490200 6.026307 6.368588 36 H 3.733832 5.619452 3.028745 3.327183 4.060482 37 H 2.444679 6.689686 8.095909 5.282434 6.154316 38 H 4.431512 8.051112 9.368432 7.234358 8.165411 39 H 6.775448 9.895333 11.082036 9.497842 10.454988 40 H 7.123141 9.273426 8.913084 9.030840 9.981010 41 H 4.918536 7.250941 6.642404 6.581312 7.521473 42 H 5.267476 6.497751 2.223922 3.351864 3.512632 43 H 4.666309 6.967005 3.798556 2.601282 2.690458 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197793 6.630625 6.149570 0.000000 10 N 15.698822 14.237263 13.665011 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830941 15.431816 12 C 1.321305 2.197955 1.339576 7.200840 14.602660 13 C 3.608948 2.433212 1.453655 4.892255 12.323708 14 C 4.483192 2.890336 2.442518 3.774901 11.368316 15 C 4.964561 3.795852 3.315033 3.604268 10.971825 16 C 5.587185 4.289733 4.231784 4.024580 11.128622 17 C 6.168146 5.235852 5.155996 4.838928 11.391326 18 C 6.431890 5.899146 5.522104 5.126777 11.274991 19 C 5.688352 5.399737 4.754702 5.073137 11.463740 20 C 4.802537 4.315973 3.553869 4.522289 11.463120 21 C 5.792968 4.353255 3.768779 2.409295 9.945579 22 C 7.090662 5.402205 5.044669 1.299105 8.870257 23 C 9.187265 7.247411 7.169116 2.303202 7.766191 24 C 9.310070 7.570346 7.251762 1.377653 6.860294 25 C 10.641123 8.983553 8.579175 2.458622 5.385850 26 C 11.817307 10.044952 9.752067 3.743089 4.826389 27 C 13.052230 11.344986 10.983858 4.878467 3.505831 28 C 13.232859 11.694426 11.182830 5.072183 2.591206 29 C 12.202509 10.805755 10.184528 4.219951 3.506280 30 C 10.875395 9.433792 8.845824 2.835799 4.827455 31 C 14.591874 13.099001 12.550744 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589195 16.196250 33 H 2.149191 3.226975 2.128950 7.345692 14.520848 34 H 5.902461 4.280870 4.497685 4.101681 11.203267 35 H 7.463934 6.980639 6.605420 5.586032 11.055737 36 H 6.046472 4.896412 4.044287 2.566760 9.704606 37 H 10.040482 8.017378 8.055471 3.346273 7.734409 38 H 11.857231 9.960718 9.809702 4.102906 5.626906 39 H 13.960141 12.182616 11.890703 5.843229 3.488311 40 H 12.521692 11.278941 10.552412 4.848549 3.489127 41 H 10.100617 8.806552 8.111315 2.457409 5.644116 42 H 3.934461 3.309119 2.068723 4.954282 12.123436 43 H 4.151326 2.778074 2.083241 5.079181 12.380170 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070878 3.611975 1.516218 0.000000 15 C 4.720411 4.144181 2.695959 1.568028 0.000000 16 C 5.116121 5.057270 3.898163 2.589648 1.478377 17 C 5.834103 5.739319 4.984115 3.819860 2.449500 18 C 6.396810 5.871457 5.300932 4.368287 2.816579 19 C 5.874145 4.961433 4.502991 3.884630 2.437678 20 C 4.942293 3.921702 3.176062 2.672464 1.468742 21 C 5.500247 4.800077 2.594256 1.467357 1.580396 22 C 6.622997 6.176979 3.871093 2.617111 2.687369 23 C 8.502926 8.397724 6.064538 4.789385 4.902355 24 C 8.808756 8.382773 6.024629 4.833283 4.740770 25 C 10.211155 9.655182 7.301408 6.185112 5.972661 26 C 11.292217 10.882419 8.499438 7.339253 7.181329 27 C 12.584875 12.072710 9.697355 8.585148 8.354897 28 C 12.902897 12.175627 9.859323 8.844171 8.507561 29 C 11.977557 11.100236 8.855151 7.920851 7.522618 30 C 10.613632 9.797187 7.528492 6.552869 6.197487 31 C 14.299354 13.510936 11.215779 10.236604 9.862947 32 H 1.080589 3.137197 4.464568 4.892095 5.500279 33 H 3.150964 1.079889 2.879938 4.054629 4.431488 34 H 5.195464 5.483867 4.174847 2.766726 2.218490 35 H 7.452654 6.918524 6.345357 5.378024 3.813725 36 H 5.973170 4.902597 2.750844 2.174911 2.208852 37 H 9.268208 9.315230 7.001958 5.728535 5.882086 38 H 11.217597 11.003683 8.618661 7.404147 7.349976 39 H 13.432579 13.013953 10.621396 9.482137 9.287118 40 H 12.407873 11.373682 9.223790 8.393312 7.924242 41 H 9.942431 8.981335 6.797566 5.919200 5.502537 42 H 4.148715 2.668300 1.085132 2.174787 2.907815 43 H 3.892975 3.180753 1.092709 2.117050 3.557990 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772644 2.378496 1.349031 0.000000 20 C 2.436816 2.723920 2.345356 1.333469 0.000000 21 C 2.638989 3.743036 4.083668 3.662317 2.647693 22 C 3.118495 4.179492 4.711671 4.634064 3.879969 23 C 4.785095 5.670680 6.420035 6.697608 6.157697 24 C 4.861921 5.630207 6.080702 6.236818 5.774339 25 C 6.107126 6.701635 6.966600 7.141365 6.828159 26 C 7.154772 7.721309 8.096230 8.395753 8.118044 27 C 8.359748 8.825016 9.067416 9.361500 9.174362 28 C 8.657904 9.038302 9.058817 9.245224 9.130352 29 C 7.822403 8.191483 8.070588 8.128140 8.011246 30 C 6.521024 6.991171 6.966781 7.000784 6.782268 31 C 10.017365 10.326067 10.263256 10.451482 10.405912 32 H 5.663528 6.312489 7.000454 6.629569 5.798402 33 H 5.513536 6.102890 5.985993 4.898903 3.914082 34 H 1.081343 2.108008 3.394880 3.853820 3.427202 35 H 3.307634 2.181819 1.088659 2.160209 3.324108 36 H 3.477832 4.397212 4.403810 3.725947 2.718605 37 H 5.620950 6.456378 7.292870 7.671611 7.171154 38 H 7.189828 7.816938 8.373356 8.753891 8.426076 39 H 9.206811 9.664255 9.977365 10.338788 10.161089 40 H 8.326510 8.617520 8.319987 8.282449 8.231946 41 H 5.995536 6.455114 6.287831 6.172243 5.937197 42 H 4.304683 5.236433 5.258281 4.251745 2.951545 43 H 4.680524 5.870303 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615456 2.219634 1.365237 0.000000 25 C 4.864294 3.588323 2.539039 1.474582 0.000000 26 C 6.102828 4.727181 3.023613 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269107 2.794645 29 C 6.478542 5.512641 4.953625 3.762260 2.420059 30 C 5.120045 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331460 7.342476 9.050906 9.478810 10.911660 33 H 5.010651 6.458457 8.786979 8.609233 9.786006 34 H 2.952328 3.073057 4.321932 4.696872 6.031558 35 H 4.930402 5.374479 6.848284 6.425976 7.132676 36 H 1.084756 2.125580 4.475312 3.907886 4.939802 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457907 3.726151 4.039144 2.673909 2.143539 42 H 2.759940 4.148495 6.475200 6.207035 7.351448 43 H 3.058114 4.073786 6.035792 6.087848 7.361712 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716904 2.452468 1.433680 2.452534 3.717610 32 H 11.926121 13.247656 13.643677 12.776298 11.401882 33 H 11.074102 12.194448 12.175029 11.023315 9.775569 34 H 6.936852 8.213827 8.682466 7.986643 6.666519 35 H 8.197678 9.056092 8.980387 8.024331 7.046506 36 H 6.270712 7.329770 7.304837 6.205642 4.916482 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631945 9.740299 9.747646 8.640824 7.374790 43 H 8.487834 9.693713 9.917516 8.980641 7.666739 31 32 33 34 35 31 C 0.000000 32 H 15.054345 0.000000 33 H 13.461820 4.166409 0.000000 34 H 10.072749 5.610054 6.085716 0.000000 35 H 10.099170 8.022435 6.978604 4.187793 0.000000 36 H 8.618908 6.900817 4.882188 3.961370 5.185147 37 H 6.628382 9.737055 9.759608 5.032186 7.665966 38 H 4.579107 11.772857 11.295700 6.812289 8.525486 39 H 2.673611 14.052488 13.176718 8.981286 9.940973 40 H 2.673770 13.255153 11.196344 8.609962 8.218264 41 H 4.593538 10.782904 8.885329 6.287640 6.417446 42 H 11.050185 5.198669 2.576494 4.789660 6.249064 43 H 11.272969 4.796781 3.545910 4.768875 7.314007 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634075 2.243046 0.000000 39 H 8.333345 4.693583 2.450806 0.000000 40 H 6.514242 6.336645 4.950920 4.297964 0.000000 41 H 4.097766 4.789958 4.289936 4.949507 2.475359 42 H 2.495236 7.476681 8.882297 10.717228 8.887325 43 H 3.194522 6.906373 8.551593 10.578286 9.394844 41 42 43 41 H 0.000000 42 H 6.536300 0.000000 43 H 7.010387 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202184 0.0637651 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4146419308 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000023 0.000007 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2103 410. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 588. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2855 1783. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000949 0.000000064 -0.000000487 2 9 0.000000668 0.000001961 -0.000000423 3 9 0.000001193 -0.000000168 0.000000764 4 8 -0.000000434 -0.000000045 -0.000000274 5 1 -0.000000404 0.000000108 -0.000000172 6 7 0.000000846 -0.000000039 0.000000376 7 7 0.000000125 -0.000000030 0.000000218 8 7 0.000000435 -0.000000563 0.000000329 9 7 -0.000000333 -0.000000190 -0.000000068 10 7 -0.000000752 -0.000000468 0.000000072 11 6 0.000000364 0.000000109 0.000000223 12 6 0.000000822 -0.000000489 0.000000641 13 6 0.000000326 -0.000000647 0.000000219 14 6 0.000000116 -0.000000325 0.000000085 15 6 0.000000462 0.000000663 -0.000000014 16 6 0.000000439 0.000000863 -0.000000182 17 6 0.000000621 0.000001292 -0.000000213 18 6 0.000001345 0.000001191 0.000000150 19 6 0.000001902 0.000000789 0.000000457 20 6 0.000000950 0.000000228 0.000000254 21 6 0.000000057 -0.000000205 0.000000159 22 6 -0.000000297 -0.000000213 0.000000015 23 6 -0.000001132 0.000000010 -0.000000566 24 6 -0.000000715 -0.000000143 -0.000000349 25 6 -0.000000700 -0.000000233 -0.000000259 26 6 -0.000001181 -0.000000161 -0.000000423 27 6 -0.000001128 -0.000000110 -0.000000420 28 6 -0.000000708 -0.000000338 -0.000000097 29 6 -0.000000325 -0.000000578 0.000000170 30 6 -0.000000248 -0.000000335 0.000000084 31 6 -0.000000532 -0.000000710 -0.000000468 32 1 0.000000169 0.000000326 -0.000000045 33 1 0.000001264 -0.000000650 0.000000836 34 1 -0.000000116 0.000000943 -0.000000408 35 1 0.000001438 0.000001616 0.000000105 36 1 0.000000355 -0.000000541 0.000000416 37 1 -0.000001566 0.000000175 -0.000000820 38 1 -0.000001520 0.000000013 -0.000000737 39 1 -0.000001499 -0.000000137 -0.000000687 40 1 0.000000114 -0.000000661 0.000000299 41 1 0.000000100 -0.000000501 0.000000235 42 1 0.000000603 -0.000000854 0.000000638 43 1 -0.000000176 -0.000001013 0.000000365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001961 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000388 RMS 0.000000089 Search for a local minimum. Step number 58 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 58 DE= -1.46D-11 DEPred=-1.40D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 8.37D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00037 0.00119 0.00216 0.00322 0.00915 Eigenvalues --- 0.01200 0.01510 0.01562 0.01610 0.01810 Eigenvalues --- 0.01858 0.01915 0.02001 0.02010 0.02106 Eigenvalues --- 0.02120 0.02161 0.02170 0.02194 0.02216 Eigenvalues --- 0.02225 0.02235 0.02247 0.02280 0.02398 Eigenvalues --- 0.02449 0.02522 0.02556 0.02615 0.02650 Eigenvalues --- 0.02857 0.03631 0.04147 0.05321 0.05615 Eigenvalues --- 0.05793 0.05914 0.06555 0.06624 0.07537 Eigenvalues --- 0.07768 0.08656 0.09277 0.10124 0.12514 Eigenvalues --- 0.13294 0.14421 0.15732 0.15884 0.15947 Eigenvalues --- 0.15994 0.16003 0.16016 0.16049 0.16131 Eigenvalues --- 0.16621 0.17957 0.19675 0.20655 0.21281 Eigenvalues --- 0.21997 0.22403 0.22912 0.22947 0.23952 Eigenvalues --- 0.24180 0.24296 0.24439 0.24605 0.25002 Eigenvalues --- 0.25169 0.25898 0.26092 0.27135 0.27928 Eigenvalues --- 0.29475 0.29875 0.30934 0.31829 0.32368 Eigenvalues --- 0.33234 0.34177 0.34498 0.35013 0.35124 Eigenvalues --- 0.35323 0.35345 0.35388 0.35449 0.35481 Eigenvalues --- 0.35490 0.35622 0.35748 0.35831 0.35913 Eigenvalues --- 0.36006 0.36249 0.36798 0.40702 0.42308 Eigenvalues --- 0.42762 0.43787 0.44721 0.46047 0.46490 Eigenvalues --- 0.46940 0.48028 0.48310 0.49608 0.49910 Eigenvalues --- 0.51101 0.51633 0.52144 0.52950 0.53754 Eigenvalues --- 0.54666 0.56505 0.56993 0.59023 0.60661 Eigenvalues --- 0.65010 0.67310 1.44842 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.50467000D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.07359 0.65247 0.27394 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000949 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 -0.00000 0.00000 -0.00000 3.29530 R2 3.24082 -0.00000 -0.00000 0.00000 0.00000 3.24082 R3 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 -0.00000 0.00000 -0.00000 0.00000 2.55793 R5 1.85483 -0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60609 0.00000 -0.00000 0.00000 -0.00000 2.60609 R7 2.55824 0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 -0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 -0.00000 -0.00000 0.00000 -0.00000 2.74701 R13 2.45495 0.00000 -0.00000 0.00000 -0.00000 2.45495 R14 2.60339 0.00000 -0.00000 0.00000 -0.00000 2.60339 R15 2.18741 0.00000 -0.00000 0.00000 0.00000 2.18741 R16 2.04202 0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 -0.00000 0.00000 0.00000 2.86524 R19 2.05060 -0.00000 -0.00000 0.00000 -0.00000 2.05060 R20 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96314 0.00000 0.00000 -0.00000 0.00000 2.96314 R22 2.77290 0.00000 -0.00000 0.00000 -0.00000 2.77290 R23 2.79373 -0.00000 -0.00000 0.00000 -0.00000 2.79373 R24 2.77552 -0.00000 -0.00000 0.00000 -0.00000 2.77552 R25 2.98651 -0.00000 0.00000 -0.00000 0.00000 2.98651 R26 2.54025 0.00000 0.00000 -0.00000 0.00000 2.54025 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 0.00000 -0.00000 0.00000 -0.00000 2.73277 R29 2.54930 0.00000 0.00000 -0.00000 0.00000 2.54930 R30 2.05727 0.00000 0.00000 -0.00000 0.00000 2.05727 R31 2.51989 -0.00000 0.00000 -0.00000 0.00000 2.51989 R32 2.79168 0.00000 -0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 -0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64456 0.00000 -0.00000 0.00000 0.00000 2.64456 R38 2.64303 0.00000 -0.00000 0.00000 0.00000 2.64303 R39 2.61407 -0.00000 -0.00000 0.00000 -0.00000 2.61407 R40 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 -0.00000 -0.00000 0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 -0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 -0.00000 0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 -0.00000 -0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 0.00000 -0.00000 -0.00000 -0.00000 1.55365 A2 1.86980 -0.00000 0.00000 -0.00000 0.00000 1.86980 A3 1.79679 -0.00000 -0.00000 -0.00000 -0.00000 1.79679 A4 1.79617 -0.00000 -0.00000 0.00000 -0.00000 1.79617 A5 1.90787 0.00000 0.00000 -0.00000 0.00000 1.90787 A6 2.09492 -0.00000 -0.00000 0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 -0.00000 0.00000 2.28028 A8 1.95486 -0.00000 -0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 0.00000 0.00000 -0.00000 0.00000 1.99788 A10 2.15941 -0.00000 -0.00000 0.00000 -0.00000 2.15941 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 -0.00000 -0.00000 0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 -0.00000 -0.00000 0.00000 -0.00000 1.93104 A16 1.88966 0.00000 0.00000 -0.00000 0.00000 1.88966 A17 1.90191 0.00000 -0.00000 0.00000 -0.00000 1.90191 A18 1.96153 0.00000 0.00000 -0.00000 0.00000 1.96153 A19 1.87388 0.00000 -0.00000 0.00000 -0.00000 1.87388 A20 1.90505 -0.00000 -0.00000 0.00000 0.00000 1.90505 A21 1.97115 -0.00000 -0.00000 0.00000 -0.00000 1.97115 A22 2.00502 0.00000 -0.00000 0.00000 -0.00000 2.00502 A23 2.00656 -0.00000 0.00000 0.00000 0.00000 2.00656 A24 2.12703 -0.00000 -0.00000 -0.00000 -0.00000 2.12703 A25 2.10828 0.00000 0.00000 -0.00000 0.00000 2.10828 A26 2.03169 -0.00000 -0.00000 0.00000 -0.00000 2.03169 A27 2.15129 -0.00000 -0.00000 -0.00000 -0.00000 2.15129 A28 1.94695 0.00000 0.00000 -0.00000 0.00000 1.94695 A29 2.08076 -0.00000 0.00000 -0.00000 -0.00000 2.08076 A30 2.10293 0.00000 -0.00000 0.00000 0.00000 2.10293 A31 2.10026 -0.00000 -0.00000 0.00000 -0.00000 2.10026 A32 2.08294 0.00000 0.00000 -0.00000 0.00000 2.08294 A33 2.09989 0.00000 0.00000 -0.00000 0.00000 2.09989 A34 2.10749 0.00000 -0.00000 0.00000 -0.00000 2.10749 A35 2.07241 -0.00000 0.00000 -0.00000 -0.00000 2.07241 A36 2.08697 -0.00000 0.00000 -0.00000 0.00000 2.08697 A37 2.03479 0.00000 0.00000 -0.00000 0.00000 2.03479 A38 2.06154 -0.00000 -0.00000 0.00000 -0.00000 2.06154 A39 2.17201 -0.00000 -0.00000 0.00000 -0.00000 2.17201 A40 2.12804 -0.00000 -0.00000 0.00000 -0.00000 2.12804 A41 2.05346 -0.00000 -0.00000 0.00000 -0.00000 2.05346 A42 2.11350 -0.00000 -0.00000 0.00000 -0.00000 2.11350 A43 2.10873 0.00000 0.00000 -0.00000 0.00000 2.10873 A44 2.18930 -0.00000 0.00000 -0.00000 -0.00000 2.18930 A45 2.02629 0.00000 -0.00000 0.00000 0.00000 2.02629 A46 2.14644 0.00000 -0.00000 -0.00000 -0.00000 2.14644 A47 1.92981 -0.00000 -0.00000 0.00000 -0.00000 1.92981 A48 1.94080 0.00000 0.00000 -0.00000 0.00000 1.94080 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19489 -0.00000 -0.00000 0.00000 -0.00000 2.19489 A51 2.09906 0.00000 0.00000 -0.00000 0.00000 2.09906 A52 1.93382 0.00000 -0.00000 0.00000 0.00000 1.93382 A53 2.10020 -0.00000 -0.00000 0.00000 -0.00000 2.10020 A54 2.24915 0.00000 0.00000 -0.00000 -0.00000 2.24915 A55 1.99344 0.00000 -0.00000 -0.00000 -0.00000 1.99344 A56 2.07772 0.00000 -0.00000 -0.00000 -0.00000 2.07772 A57 2.21202 -0.00000 0.00000 0.00000 0.00000 2.21202 A58 2.12018 -0.00000 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3.14156 A77 3.14184 -0.00000 -0.00000 0.00000 -0.00000 3.14184 D1 0.00920 -0.00000 -0.00000 0.00000 -0.00000 0.00920 D2 3.12517 -0.00000 0.00000 0.00000 0.00000 3.12517 D3 -0.00783 0.00000 0.00000 -0.00000 0.00000 -0.00783 D4 3.14006 -0.00000 -0.00000 -0.00000 -0.00000 3.14006 D5 -0.81324 0.00000 0.00001 -0.00000 0.00000 -0.81324 D6 1.73350 -0.00000 0.00000 -0.00000 0.00000 1.73350 D7 2.95449 -0.00000 0.00000 -0.00000 0.00000 2.95449 D8 -0.00820 0.00000 -0.00000 0.00000 -0.00000 -0.00820 D9 3.13399 -0.00000 -0.00000 0.00000 -0.00000 3.13399 D10 0.00769 -0.00000 0.00000 -0.00000 0.00000 0.00769 D11 -3.13188 0.00000 0.00000 -0.00000 0.00000 -3.13188 D12 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 D13 3.12650 -0.00000 -0.00000 0.00000 -0.00000 3.12649 D14 0.00525 0.00000 -0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00505 0.00000 -0.00000 -0.00000 -0.00000 -0.00505 D17 3.13461 -0.00000 -0.00000 0.00000 -0.00000 3.13461 D18 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0.00000 0.00000 -0.00000 0.00000 -0.92345 D37 2.85992 0.00000 0.00000 -0.00000 0.00000 2.85992 D38 1.55136 0.00000 0.00000 -0.00000 0.00000 1.55136 D39 -0.03813 0.00000 -0.00000 0.00000 0.00000 -0.03813 D40 -2.56368 -0.00000 0.00000 0.00000 0.00000 -2.56368 D41 2.45033 -0.00000 -0.00000 0.00000 -0.00000 2.45032 D42 -0.07523 -0.00000 -0.00000 0.00000 -0.00000 -0.07523 D43 0.10052 0.00000 0.00000 -0.00000 0.00000 0.10052 D44 2.67384 0.00000 0.00000 -0.00000 0.00000 2.67384 D45 -2.36174 0.00000 -0.00000 -0.00000 -0.00000 -2.36174 D46 0.21157 0.00000 0.00000 -0.00000 0.00000 0.21157 D47 -2.85264 -0.00000 0.00000 -0.00000 0.00000 -2.85263 D48 0.30340 0.00000 0.00001 -0.00000 0.00000 0.30340 D49 -0.25728 -0.00000 0.00000 -0.00000 0.00000 -0.25728 D50 2.89875 0.00000 0.00000 -0.00000 0.00000 2.89875 D51 2.32185 -0.00000 0.00001 -0.00000 0.00000 2.32185 D52 -0.80530 0.00000 0.00001 -0.00000 0.00000 -0.80530 D53 0.03047 -0.00000 -0.00001 0.00001 -0.00000 0.03046 D54 3.04217 0.00000 -0.00001 0.00000 -0.00000 3.04217 D55 -2.52105 -0.00000 -0.00001 0.00001 -0.00000 -2.52106 D56 0.49065 0.00000 -0.00000 0.00000 -0.00000 0.49065 D57 1.19110 0.00000 -0.00001 0.00001 -0.00000 1.19109 D58 -2.08039 0.00000 -0.00001 0.00000 -0.00000 -2.08039 D59 -0.21495 0.00000 -0.00000 0.00000 -0.00000 -0.21495 D60 -2.56676 0.00000 -0.00000 0.00000 -0.00000 -2.56676 D61 2.31333 0.00000 0.00000 0.00000 0.00000 2.31333 D62 -0.03847 0.00000 0.00000 -0.00000 0.00000 -0.03847 D63 3.13312 0.00000 -0.00000 0.00000 0.00000 3.13312 D64 -0.20402 0.00000 -0.00000 0.00000 -0.00000 -0.20402 D65 -0.02306 0.00000 -0.00000 0.00000 -0.00000 -0.02306 D66 2.92299 0.00000 -0.00000 0.00000 -0.00000 2.92299 D67 -2.84908 -0.00000 -0.00000 0.00000 -0.00000 -2.84909 D68 0.46852 -0.00000 -0.00000 0.00000 -0.00000 0.46852 D69 0.48412 -0.00000 -0.00000 0.00000 -0.00000 0.48412 D70 -2.48146 -0.00000 -0.00000 0.00000 -0.00000 -2.48146 D71 -0.25695 -0.00000 0.00000 -0.00000 0.00000 -0.25695 D72 2.69625 -0.00000 0.00000 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D91 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D92 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D93 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D94 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D95 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D96 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14123 0.00000 -0.00000 -0.00000 -0.00000 3.14123 D100 -0.00025 0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D103 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D104 0.00020 -0.00000 -0.00000 -0.00000 -0.00000 0.00020 D105 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D106 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 -0.00000 0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 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 0.000040 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.375290D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733275 5.276106 7.319214 2 9 0 -1.124135 7.878267 3.771845 3 9 0 3.834230 9.718506 3.961277 4 8 0 3.139181 5.677384 4.877620 5 1 0 3.376293 5.429701 3.957922 6 7 0 5.318360 7.406730 0.969482 7 7 0 4.494912 6.002094 2.518934 8 7 0 4.996975 7.113150 3.110068 9 7 0 2.017028 7.547524 8.471826 10 7 0 -0.448353 9.374286 15.437609 11 6 0 4.707974 6.228374 1.237030 12 6 0 5.478136 7.936532 2.169328 13 6 0 4.934105 7.260031 4.554916 14 6 0 3.530502 6.987241 5.059297 15 6 0 2.380847 8.044483 4.920574 16 6 0 1.044652 7.520205 4.566581 17 6 0 0.090933 8.347726 4.105476 18 6 0 0.283519 9.778248 4.193669 19 6 0 1.558978 10.217526 4.182540 20 6 0 2.589613 9.395833 4.384410 21 6 0 3.039710 7.615081 6.291400 22 6 0 2.290628 6.927848 7.363305 23 6 0 1.090240 5.482055 8.895668 24 6 0 1.333306 6.743643 9.357391 25 6 0 0.942632 7.293547 10.668640 26 6 0 0.246464 6.522510 11.606339 27 6 0 -0.113414 7.052220 12.832483 28 6 0 0.221000 8.374230 13.142789 29 6 0 0.916178 9.154759 12.215209 30 6 0 1.270929 8.614289 10.991172 31 6 0 -0.149445 8.927606 14.412428 32 1 0 4.413024 5.519293 0.476845 33 1 0 5.925040 8.892378 2.399102 34 1 0 0.837733 6.466638 4.694964 35 1 0 -0.579343 10.398484 4.430215 36 1 0 3.646784 8.420246 6.691233 37 1 0 0.580737 4.667183 9.387383 38 1 0 -0.020557 5.496306 11.382942 39 1 0 -0.652513 6.446820 13.551721 40 1 0 1.175190 10.179294 12.455986 41 1 0 1.809353 9.212515 10.267247 42 1 0 5.278839 8.256608 4.810854 43 1 0 5.595457 6.522491 5.016067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245938 0.000000 3 F 5.951863 5.292235 0.000000 4 O 2.845870 4.923667 4.201600 0.000000 5 H 3.744514 5.126788 4.313184 0.981536 0.000000 6 N 7.596808 7.041401 4.061746 4.797187 4.075664 7 N 5.585372 6.055039 4.040862 2.739861 1.910400 8 N 5.634127 6.204139 2.977316 2.938888 2.485853 9 N 2.562883 5.662696 5.325452 4.204161 5.167989 10 N 9.352161 11.780697 12.254191 11.749505 12.726778 11 C 6.837295 6.569698 4.512867 4.002323 3.132811 12 C 6.900955 6.794221 3.014786 4.231939 3.728406 13 C 4.671468 6.139845 2.757940 2.414676 2.476547 14 C 3.356372 4.910918 2.959342 1.379081 1.913828 15 C 3.719776 3.692169 2.415559 2.485976 2.958834 16 C 3.617620 2.337402 3.602869 2.807096 3.190176 17 C 4.739225 1.344653 3.988998 4.125379 4.396616 18 C 5.669225 2.401948 3.558809 5.043777 5.341412 19 C 5.855488 3.583281 2.339818 4.857270 5.126047 20 C 5.130160 4.058346 1.353599 3.791062 4.065828 21 C 2.869491 4.873914 3.238075 2.400695 3.214699 22 C 1.743800 5.046037 4.663076 2.909010 3.875532 23 C 1.714968 6.074443 7.058698 4.514535 5.441518 24 C 2.543188 6.206828 6.649999 4.946357 5.920685 25 C 3.989215 7.223518 7.696134 6.400994 7.377694 26 C 4.705695 8.068204 9.029586 7.372768 8.335967 27 C 6.079554 9.154184 10.069324 8.703414 9.673079 28 C 6.767523 9.479977 9.958045 9.170702 10.148295 29 C 6.299394 8.779676 8.772698 8.418675 9.386746 30 C 4.984025 7.641777 7.563679 7.035006 8.002548 31 C 8.197059 10.736534 11.212571 10.596772 11.574233 32 H 7.352429 6.861626 5.487226 4.584157 3.633282 33 H 7.406471 7.252842 2.737583 4.923439 4.573419 34 H 3.017623 2.587232 4.482403 2.439867 2.839499 35 H 6.319278 2.661155 4.490200 6.026307 6.368588 36 H 3.733831 5.619452 3.028741 3.327183 4.060482 37 H 2.444679 6.689687 8.095907 5.282434 6.154317 38 H 4.431512 8.051113 9.368429 7.234359 8.165411 39 H 6.775448 9.895324 11.082031 9.497842 10.454989 40 H 7.123141 9.273399 8.913075 9.030841 9.981011 41 H 4.918536 7.250919 6.642395 6.581313 7.521473 42 H 5.267474 6.497751 2.223920 3.351864 3.512631 43 H 4.666306 6.967004 3.798554 2.601282 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197791 6.630625 6.149571 0.000000 10 N 15.698820 14.237265 13.665014 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830940 15.431815 12 C 1.321305 2.197955 1.339576 7.200839 14.602660 13 C 3.608948 2.433211 1.453655 4.892257 12.323714 14 C 4.483190 2.890336 2.442518 3.774901 11.368317 15 C 4.964558 3.795853 3.315033 3.604265 10.971817 16 C 5.587180 4.289734 4.231783 4.024575 11.128609 17 C 6.168138 5.235851 5.155993 4.838923 11.391308 18 C 6.431881 5.899144 5.522102 5.126774 11.274973 19 C 5.688345 5.399737 4.754700 5.073135 11.463726 20 C 4.802533 4.315974 3.553869 4.522286 11.463111 21 C 5.792966 4.353256 3.768779 2.409295 9.945579 22 C 7.090660 5.402205 5.044669 1.299105 8.870257 23 C 9.187263 7.247411 7.169116 2.303202 7.766191 24 C 9.310068 7.570346 7.251763 1.377653 6.860294 25 C 10.641121 8.983554 8.579176 2.458622 5.385850 26 C 11.817305 10.044952 9.752068 3.743089 4.826389 27 C 13.052228 11.344987 10.983859 4.878467 3.505832 28 C 13.232857 11.694427 11.182833 5.072183 2.591206 29 C 12.202507 10.805756 10.184531 4.219951 3.506280 30 C 10.875393 9.433793 8.845827 2.835799 4.827455 31 C 14.591873 13.099002 12.550747 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589194 16.196247 33 H 2.149191 3.226975 2.128950 7.345691 14.520849 34 H 5.902458 4.280872 4.497685 4.101675 11.203252 35 H 7.463924 6.980638 6.605417 5.586030 11.055716 36 H 6.046471 4.896412 4.044287 2.566761 9.704609 37 H 10.040480 8.017377 8.055470 3.346273 7.734409 38 H 11.857229 9.960718 9.809702 4.102906 5.626906 39 H 13.960139 12.182616 11.890704 5.843229 3.488311 40 H 12.521691 11.278943 10.552415 4.848549 3.489127 41 H 10.100615 8.806553 8.111318 2.457409 5.644116 42 H 3.934462 3.309119 2.068723 4.954284 12.123443 43 H 4.151327 2.778072 2.083241 5.079185 12.380182 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070877 3.611974 1.516218 0.000000 15 C 4.720409 4.144177 2.695960 1.568028 0.000000 16 C 5.116118 5.057265 3.898163 2.589648 1.478377 17 C 5.834098 5.739312 4.984114 3.819860 2.449500 18 C 6.396805 5.871449 5.300931 4.368287 2.816579 19 C 5.874141 4.961426 4.502991 3.884631 2.437679 20 C 4.942292 3.921697 3.176061 2.672464 1.468742 21 C 5.500246 4.800076 2.594257 1.467357 1.580396 22 C 6.622996 6.176978 3.871094 2.617111 2.687369 23 C 8.502924 8.397722 6.064538 4.789385 4.902355 24 C 8.808754 8.382771 6.024631 4.833283 4.740768 25 C 10.211153 9.655181 7.301411 6.185113 5.972657 26 C 11.292216 10.882418 8.499440 7.339253 7.181326 27 C 12.584873 12.072710 9.697358 8.585148 8.354893 28 C 12.902895 12.175627 9.859328 8.844172 8.507555 29 C 11.977556 11.100237 8.855158 7.920852 7.522610 30 C 10.613631 9.797188 7.528497 6.552869 6.197480 31 C 14.299352 13.510936 11.215785 10.236605 9.862940 32 H 1.080589 3.137197 4.464567 4.892095 5.500278 33 H 3.150964 1.079889 2.879938 4.054627 4.431484 34 H 5.195464 5.483864 4.174848 2.766726 2.218490 35 H 7.452648 6.918516 6.345356 5.378025 3.813725 36 H 5.973169 4.902596 2.750844 2.174911 2.208852 37 H 9.268206 9.315228 7.001958 5.728535 5.882086 38 H 11.217595 11.003681 8.618662 7.404147 7.349976 39 H 13.432578 13.013953 10.621399 9.482137 9.287115 40 H 12.407872 11.373683 9.223798 8.393313 7.924232 41 H 9.942430 8.981336 6.797573 5.919201 5.502528 42 H 4.148715 2.668300 1.085132 2.174787 2.907816 43 H 3.892975 3.180755 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411875 1.446119 0.000000 19 C 2.772645 2.378497 1.349031 0.000000 20 C 2.436816 2.723919 2.345356 1.333469 0.000000 21 C 2.638989 3.743036 4.083670 3.662319 2.647693 22 C 3.118495 4.179493 4.711673 4.634066 3.879969 23 C 4.785095 5.670682 6.420037 6.697611 6.157697 24 C 4.861917 5.630203 6.080700 6.236817 5.774337 25 C 6.107119 6.701627 6.966593 7.141361 6.828155 26 C 7.154767 7.721305 8.096227 8.395751 8.118041 27 C 8.359741 8.825007 9.067409 9.361495 9.174357 28 C 8.657892 9.038287 9.058804 9.245214 9.130345 29 C 7.822390 8.191465 8.070570 8.128126 8.011237 30 C 6.521012 6.991156 6.966766 7.000773 6.782260 31 C 10.017352 10.326050 10.263240 10.451470 10.405903 32 H 5.663526 6.312485 7.000449 6.629566 5.798401 33 H 5.513530 6.102881 5.985982 4.898894 3.914075 34 H 1.081343 2.108008 3.394880 3.853821 3.427202 35 H 3.307634 2.181819 1.088659 2.160209 3.324107 36 H 3.477832 4.397212 4.403810 3.725948 2.718605 37 H 5.620950 6.456380 7.292873 7.671614 7.171154 38 H 7.189827 7.816939 8.373359 8.753893 8.426076 39 H 9.206805 9.664248 9.977360 10.338785 10.161085 40 H 8.326494 8.617498 8.319964 8.282431 8.231934 41 H 5.995521 6.455095 6.287812 6.172228 5.937187 42 H 4.304684 5.236433 5.258282 4.251746 2.951546 43 H 4.680524 5.870302 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365237 0.000000 25 C 4.864294 3.588323 2.539039 1.474582 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269107 2.794645 29 C 6.478542 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331459 7.342475 9.050904 9.478808 10.911658 33 H 5.010648 6.458455 8.786977 8.609232 9.786006 34 H 2.952327 3.073054 4.321930 4.696866 6.031549 35 H 4.930404 5.374483 6.848289 6.425975 7.132670 36 H 1.084756 2.125581 4.475313 3.907887 4.939803 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064266 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457907 3.726151 4.039144 2.673909 2.143539 42 H 2.759941 4.148496 6.475200 6.207037 7.351451 43 H 3.058115 4.073787 6.035792 6.087852 7.361718 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717609 32 H 11.926119 13.247653 13.643675 12.776296 11.401879 33 H 11.074101 12.194448 12.175030 11.023316 9.775570 34 H 6.936845 8.213818 8.682454 7.986628 6.666506 35 H 8.197676 9.056086 8.980373 8.024311 7.046490 36 H 6.270713 7.329771 7.304840 6.205645 4.916485 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631947 9.740303 9.747651 8.640831 7.374796 43 H 8.487839 9.693719 9.917526 8.980653 7.666749 31 32 33 34 35 31 C 0.000000 32 H 15.054342 0.000000 33 H 13.461821 4.166409 0.000000 34 H 10.072735 5.610054 6.085712 0.000000 35 H 10.099152 8.022429 6.978593 4.187793 0.000000 36 H 8.618911 6.900817 4.882187 3.961369 5.185149 37 H 6.628382 9.737053 9.759607 5.032184 7.665971 38 H 4.579107 11.772855 11.295698 6.812287 8.525491 39 H 2.673611 14.052486 13.176717 8.981279 9.940969 40 H 2.673770 13.255150 11.196345 8.609945 8.218238 41 H 4.593538 10.782902 8.885329 6.287625 6.417425 42 H 11.050192 5.198669 2.576495 4.789660 6.249065 43 H 11.272980 4.796780 3.545913 4.768875 7.314007 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634075 2.243046 0.000000 39 H 8.333347 4.693583 2.450806 0.000000 40 H 6.514246 6.336645 4.950920 4.297964 0.000000 41 H 4.097770 4.789958 4.289936 4.949507 2.475359 42 H 2.495237 7.476681 8.882297 10.717231 8.887334 43 H 3.194524 6.906373 8.551594 10.578291 9.394858 41 42 43 41 H 0.000000 42 H 6.536308 0.000000 43 H 7.010399 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202188 0.0637651 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4149518782 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000003 0.000001 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2284. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2227 184. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1526. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1765 1227. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000986 0.000000146 -0.000000506 2 9 0.000000555 0.000001912 -0.000000504 3 9 0.000001362 -0.000000073 0.000000673 4 8 -0.000000424 -0.000000032 -0.000000190 5 1 -0.000000409 0.000000084 -0.000000218 6 7 0.000000892 -0.000000151 0.000000562 7 7 0.000000018 -0.000000160 0.000000042 8 7 0.000000440 -0.000000375 0.000000406 9 7 -0.000000232 -0.000000235 -0.000000077 10 7 -0.000000651 -0.000000555 -0.000000004 11 6 0.000000394 0.000000088 0.000000097 12 6 0.000000899 -0.000000403 0.000000475 13 6 0.000000249 -0.000000664 0.000000415 14 6 0.000000017 -0.000000147 0.000000146 15 6 0.000000385 0.000000260 0.000000119 16 6 0.000000411 0.000000924 -0.000000180 17 6 0.000000873 0.000001262 -0.000000143 18 6 0.000001301 0.000001326 0.000000121 19 6 0.000001547 0.000000813 0.000000398 20 6 0.000001072 0.000000199 0.000000417 21 6 0.000000107 -0.000000212 0.000000108 22 6 -0.000000331 -0.000000147 -0.000000128 23 6 -0.000001188 0.000000022 -0.000000582 24 6 -0.000000747 -0.000000139 -0.000000274 25 6 -0.000000735 -0.000000226 -0.000000245 26 6 -0.000001202 -0.000000127 -0.000000505 27 6 -0.000001162 -0.000000242 -0.000000474 28 6 -0.000000667 -0.000000401 -0.000000157 29 6 -0.000000209 -0.000000506 0.000000083 30 6 -0.000000238 -0.000000400 0.000000064 31 6 -0.000000660 -0.000000527 -0.000000186 32 1 0.000000196 0.000000321 -0.000000019 33 1 0.000001246 -0.000000676 0.000000863 34 1 -0.000000093 0.000001010 -0.000000432 35 1 0.000001504 0.000001584 0.000000090 36 1 0.000000367 -0.000000576 0.000000400 37 1 -0.000001572 0.000000159 -0.000000802 38 1 -0.000001555 0.000000028 -0.000000746 39 1 -0.000001518 -0.000000137 -0.000000668 40 1 0.000000156 -0.000000663 0.000000337 41 1 0.000000110 -0.000000499 0.000000253 42 1 0.000000607 -0.000000848 0.000000627 43 1 -0.000000128 -0.000001021 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001912 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000025 Search for a local minimum. Step number 59 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 59 DE= 2.27D-12 DEPred=-1.38D-11 R=-1.65D-01 Trust test=-1.65D-01 RLast= 2.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00044 0.00144 0.00302 0.00326 0.00902 Eigenvalues --- 0.01127 0.01517 0.01538 0.01563 0.01816 Eigenvalues --- 0.01862 0.01931 0.01970 0.02016 0.02105 Eigenvalues --- 0.02122 0.02146 0.02171 0.02184 0.02212 Eigenvalues --- 0.02219 0.02234 0.02247 0.02272 0.02394 Eigenvalues --- 0.02441 0.02515 0.02537 0.02597 0.02647 Eigenvalues --- 0.02802 0.03590 0.04093 0.05316 0.05604 Eigenvalues --- 0.05742 0.05883 0.06565 0.06620 0.07527 Eigenvalues --- 0.07835 0.08494 0.09154 0.10154 0.12458 Eigenvalues --- 0.12899 0.14397 0.15663 0.15884 0.15948 Eigenvalues --- 0.15996 0.16002 0.16005 0.16018 0.16135 Eigenvalues --- 0.16559 0.17773 0.19682 0.20622 0.21300 Eigenvalues --- 0.21965 0.22258 0.22902 0.22989 0.23977 Eigenvalues --- 0.24137 0.24301 0.24374 0.24578 0.24990 Eigenvalues --- 0.25152 0.25868 0.26133 0.26804 0.27891 Eigenvalues --- 0.29250 0.29894 0.30577 0.31934 0.32372 Eigenvalues --- 0.33228 0.34130 0.34409 0.35004 0.35100 Eigenvalues --- 0.35284 0.35343 0.35377 0.35449 0.35479 Eigenvalues --- 0.35493 0.35625 0.35736 0.35803 0.35922 Eigenvalues --- 0.35998 0.36252 0.36792 0.40527 0.42205 Eigenvalues --- 0.42761 0.43623 0.44127 0.46036 0.46408 Eigenvalues --- 0.46956 0.48170 0.48351 0.49271 0.49700 Eigenvalues --- 0.51020 0.51598 0.51992 0.52950 0.53856 Eigenvalues --- 0.54346 0.56463 0.57073 0.59123 0.60733 Eigenvalues --- 0.65044 0.67459 1.33077 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.01288248D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.41189329D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002067 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R4 2.55793 0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 -0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96314 -0.00000 0.00000 0.00000 0.00000 2.96314 R22 2.77290 -0.00000 0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 -0.00000 0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 -0.00000 0.00000 -0.00000 -0.00000 2.77552 R25 2.98651 0.00000 0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 -0.00000 0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 0.00000 0.00000 0.00000 0.00000 2.05727 R31 2.51989 0.00000 0.00000 0.00000 0.00000 2.51989 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64456 0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 -0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79617 -0.00000 0.00000 -0.00000 -0.00000 1.79617 A5 1.90787 -0.00000 0.00000 -0.00000 -0.00000 1.90787 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 0.00000 0.00000 0.00000 0.00000 1.99788 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88966 -0.00000 0.00000 0.00000 0.00000 1.88966 A17 1.90191 -0.00000 0.00000 0.00000 0.00000 1.90191 A18 1.96153 -0.00000 0.00000 0.00000 0.00000 1.96153 A19 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A20 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A21 1.97115 0.00000 0.00000 -0.00000 -0.00000 1.97115 A22 2.00502 0.00000 0.00000 -0.00000 -0.00000 2.00502 A23 2.00656 0.00000 0.00000 -0.00000 -0.00000 2.00656 A24 2.12703 0.00000 0.00000 0.00000 0.00000 2.12703 A25 2.10828 -0.00000 0.00000 0.00000 0.00000 2.10828 A26 2.03169 -0.00000 0.00000 -0.00000 -0.00000 2.03169 A27 2.15129 0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94695 0.00000 0.00000 0.00000 0.00000 1.94695 A29 2.08076 0.00000 0.00000 0.00000 0.00000 2.08076 A30 2.10293 -0.00000 0.00000 -0.00000 -0.00000 2.10293 A31 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A32 2.08294 -0.00000 0.00000 0.00000 0.00000 2.08294 A33 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10749 0.00000 0.00000 0.00000 0.00000 2.10749 A35 2.07241 -0.00000 0.00000 -0.00000 -0.00000 2.07241 A36 2.08697 0.00000 0.00000 0.00000 0.00000 2.08697 A37 2.03479 -0.00000 0.00000 0.00000 0.00000 2.03479 A38 2.06154 0.00000 0.00000 -0.00000 -0.00000 2.06154 A39 2.17201 0.00000 0.00000 0.00000 0.00000 2.17201 A40 2.12804 -0.00000 0.00000 -0.00000 -0.00000 2.12803 A41 2.05346 0.00000 0.00000 -0.00000 -0.00000 2.05346 A42 2.11350 -0.00000 0.00000 -0.00000 -0.00000 2.11350 A43 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A44 2.18930 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2.10157 A63 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09413 0.00000 0.00000 -0.00000 -0.00000 2.09413 A67 2.09400 0.00000 0.00000 0.00000 0.00000 2.09400 A68 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A71 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A72 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 -0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 0.00000 0.00000 -0.00000 -0.00000 2.07645 A75 2.09790 0.00000 0.00000 -0.00000 -0.00000 2.09790 A76 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00920 -0.00000 0.00000 0.00000 0.00000 0.00920 D2 3.12517 -0.00000 0.00000 -0.00000 -0.00000 3.12517 D3 -0.00783 -0.00000 0.00000 -0.00000 -0.00000 -0.00783 D4 3.14006 0.00000 0.00000 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1.18542 D23 2.25195 0.00000 0.00000 0.00000 0.00000 2.25195 D24 0.09526 0.00000 0.00000 0.00000 0.00000 0.09526 D25 -1.97484 0.00000 0.00000 0.00000 0.00000 -1.97484 D26 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D27 -3.12538 0.00000 0.00000 0.00000 0.00000 -3.12538 D28 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D29 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D30 1.15002 -0.00000 0.00000 0.00000 0.00000 1.15002 D31 -1.34979 -0.00000 0.00000 0.00000 0.00000 -1.34979 D32 -2.65835 -0.00000 0.00000 0.00000 0.00000 -2.65835 D33 -3.01850 0.00000 0.00000 0.00000 0.00000 -3.01849 D34 0.76487 0.00000 0.00000 0.00000 0.00000 0.76488 D35 -0.54368 -0.00000 0.00000 0.00000 0.00000 -0.54368 D36 -0.92345 0.00000 0.00000 0.00000 0.00000 -0.92345 D37 2.85992 -0.00000 0.00000 0.00000 0.00000 2.85992 D38 1.55136 -0.00000 0.00000 0.00000 0.00000 1.55136 D39 -0.03813 -0.00000 0.00000 -0.00000 -0.00000 -0.03814 D40 -2.56368 -0.00000 0.00000 -0.00000 -0.00000 -2.56368 D41 2.45032 0.00000 0.00000 -0.00000 -0.00000 2.45032 D42 -0.07523 0.00000 0.00000 -0.00000 -0.00000 -0.07523 D43 0.10052 0.00000 0.00000 0.00000 0.00000 0.10053 D44 2.67384 -0.00000 0.00000 -0.00000 -0.00000 2.67384 D45 -2.36174 0.00000 0.00000 0.00000 0.00000 -2.36174 D46 0.21157 0.00000 0.00000 -0.00000 -0.00000 0.21157 D47 -2.85263 0.00000 0.00000 0.00000 0.00000 -2.85263 D48 0.30340 -0.00000 0.00000 0.00000 0.00000 0.30340 D49 -0.25728 0.00000 0.00000 0.00000 0.00000 -0.25728 D50 2.89875 -0.00000 0.00000 0.00000 0.00000 2.89875 D51 2.32185 0.00000 0.00000 0.00000 0.00000 2.32185 D52 -0.80530 0.00000 0.00000 0.00000 0.00000 -0.80530 D53 0.03046 -0.00000 0.00000 -0.00000 -0.00000 0.03046 D54 3.04217 0.00000 0.00000 -0.00000 -0.00000 3.04216 D55 -2.52106 0.00000 0.00000 -0.00000 -0.00000 -2.52106 D56 0.49065 0.00000 0.00000 -0.00000 -0.00000 0.49065 D57 1.19109 -0.00000 0.00000 -0.00000 -0.00000 1.19109 D58 -2.08039 -0.00000 0.00000 -0.00000 -0.00000 -2.08039 D59 -0.21495 -0.00000 0.00000 -0.00000 -0.00000 -0.21495 D60 -2.56676 -0.00000 0.00000 -0.00000 -0.00000 -2.56676 D61 2.31333 0.00000 0.00000 0.00000 0.00000 2.31334 D62 -0.03847 -0.00000 0.00000 0.00000 0.00000 -0.03847 D63 3.13312 -0.00000 0.00000 -0.00000 -0.00000 3.13311 D64 -0.20402 -0.00000 0.00000 -0.00000 -0.00000 -0.20402 D65 -0.02306 -0.00000 0.00000 0.00000 0.00000 -0.02306 D66 2.92299 0.00000 0.00000 0.00000 0.00000 2.92299 D67 -2.84909 0.00000 0.00000 -0.00000 -0.00000 -2.84909 D68 0.46852 0.00000 0.00000 -0.00000 -0.00000 0.46852 D69 0.48412 -0.00000 0.00000 -0.00000 -0.00000 0.48412 D70 -2.48146 -0.00000 0.00000 -0.00000 -0.00000 -2.48146 D71 -0.25695 0.00000 0.00000 0.00000 0.00000 -0.25695 D72 2.69625 0.00000 0.00000 0.00000 0.00000 2.69625 D73 2.76717 0.00000 0.00000 0.00000 0.00000 2.76717 D74 -0.24004 -0.00000 0.00000 -0.00000 -0.00000 -0.24004 D75 -0.09100 -0.00000 0.00000 -0.00002 -0.00002 -0.09102 D76 3.02348 -0.00000 0.00000 -0.00002 -0.00002 3.02346 D77 1.24801 -0.00000 0.00000 -0.00002 -0.00002 1.24800 D78 -1.92069 -0.00000 0.00000 -0.00002 -0.00002 -1.92071 D79 -2.68762 0.00000 0.00000 -0.00001 -0.00001 -2.68763 D80 0.42686 -0.00000 0.00000 -0.00001 -0.00001 0.42685 D81 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D82 -3.13557 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D84 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D85 3.14099 0.00000 0.00000 0.00002 0.00002 3.14101 D86 -0.00062 0.00000 0.00000 0.00002 0.00002 -0.00060 D87 -0.00133 0.00000 0.00000 0.00002 0.00002 -0.00130 D88 3.14025 -0.00000 0.00000 0.00002 0.00002 3.14028 D89 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D90 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00023 D91 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D92 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14135 D93 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D94 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D95 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D96 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D100 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D101 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D103 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D104 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D105 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 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 0.000021 0.000004 NO Predicted change in Energy=-3.220472D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733240 5.276118 7.319203 2 9 0 -1.124131 7.878264 3.771803 3 9 0 3.834231 9.718506 3.961280 4 8 0 3.139175 5.677386 4.877623 5 1 0 3.376290 5.429703 3.957927 6 7 0 5.318381 7.406726 0.969496 7 7 0 4.494917 6.002094 2.518944 8 7 0 4.996980 7.113150 3.110079 9 7 0 2.017016 7.547528 8.471826 10 7 0 -0.448311 9.374271 15.437633 11 6 0 4.707989 6.228372 1.237041 12 6 0 5.478149 7.936529 2.169342 13 6 0 4.934101 7.260033 4.554927 14 6 0 3.530495 6.987244 5.059300 15 6 0 2.380840 8.044486 4.920567 16 6 0 1.044648 7.520206 4.566563 17 6 0 0.090933 8.347725 4.105445 18 6 0 0.283518 9.778247 4.193635 19 6 0 1.558977 10.217526 4.182518 20 6 0 2.589610 9.395834 4.384401 21 6 0 3.039694 7.615087 6.291397 22 6 0 2.290607 6.927855 7.363301 23 6 0 1.090210 5.482065 8.895660 24 6 0 1.333290 6.743648 9.357389 25 6 0 0.942628 7.293549 10.668643 26 6 0 0.246481 6.522503 11.606351 27 6 0 -0.113386 7.052210 12.832501 28 6 0 0.221019 8.374223 13.142802 29 6 0 0.916177 9.154760 12.215213 30 6 0 1.270916 8.614294 10.991171 31 6 0 -0.149413 8.927595 14.412447 32 1 0 4.413042 5.519291 0.476854 33 1 0 5.925055 8.892374 2.399118 34 1 0 0.837728 6.466639 4.694947 35 1 0 -0.579347 10.398483 4.430170 36 1 0 3.646765 8.420253 6.691233 37 1 0 0.580699 4.667196 9.387371 38 1 0 -0.020530 5.496296 11.382959 39 1 0 -0.652468 6.446803 13.551746 40 1 0 1.175181 10.179297 12.455987 41 1 0 1.809325 9.212525 10.267239 42 1 0 5.278834 8.256610 4.810866 43 1 0 5.595449 6.522493 5.016084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245929 0.000000 3 F 5.951859 5.292235 0.000000 4 O 2.845871 4.923665 4.201600 0.000000 5 H 3.744513 5.126781 4.313184 0.981536 0.000000 6 N 7.596809 7.041394 4.061748 4.797188 4.075666 7 N 5.585373 6.055029 4.040861 2.739862 1.910401 8 N 5.634129 6.204134 2.977316 2.938889 2.485855 9 N 2.562883 5.662721 5.325452 4.204160 5.167987 10 N 9.352161 11.780762 12.254197 11.749502 12.726776 11 C 6.837296 6.569687 4.512867 4.002325 3.132812 12 C 6.900957 6.794217 3.014789 4.231940 3.728408 13 C 4.671472 6.139843 2.757938 2.414676 2.476548 14 C 3.356373 4.910917 2.959341 1.379081 1.913828 15 C 3.719771 3.692168 2.415558 2.485976 2.958832 16 C 3.617612 2.337402 3.602869 2.807096 3.190172 17 C 4.739217 1.344653 3.988998 4.125378 4.396610 18 C 5.669218 2.401948 3.558809 5.043776 5.341408 19 C 5.855482 3.583281 2.339818 4.857270 5.126044 20 C 5.130155 4.058346 1.353599 3.791061 4.065826 21 C 2.869491 4.873916 3.238072 2.400695 3.214698 22 C 1.743800 5.046045 4.663073 2.909009 3.875531 23 C 1.714968 6.074453 7.058696 4.514535 5.441517 24 C 2.543188 6.206854 6.649999 4.946356 5.920684 25 C 3.989215 7.223557 7.696136 6.400993 7.377692 26 C 4.705695 8.068259 9.029590 7.372766 8.335965 27 C 6.079554 9.154246 10.069329 8.703411 9.673078 28 C 6.767523 9.480033 9.958049 9.170700 10.148294 29 C 6.299394 8.779719 8.772700 8.418674 9.386745 30 C 4.984025 7.641810 7.563679 7.035004 8.002546 31 C 8.197059 10.736595 11.212576 10.596770 11.574231 32 H 7.352429 6.861613 5.487226 4.584158 3.633283 33 H 7.406474 7.252841 2.737589 4.923440 4.573421 34 H 3.017615 2.587232 4.482403 2.439867 2.839495 35 H 6.319272 2.661154 4.490200 6.026307 6.368584 36 H 3.733833 5.619455 3.028737 3.327183 4.060481 37 H 2.444679 6.689694 8.095904 5.282434 6.154316 38 H 4.431512 8.051173 9.368434 7.234357 8.165410 39 H 6.775448 9.895394 11.082037 9.497840 10.454987 40 H 7.123141 9.273437 8.913076 9.030840 9.981009 41 H 4.918536 7.250938 6.642393 6.581312 7.521472 42 H 5.267478 6.497750 2.223919 3.351864 3.512632 43 H 4.666312 6.967002 3.798553 2.601281 2.690457 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197792 6.630623 6.149569 0.000000 10 N 15.698820 14.237261 13.665008 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830940 15.431815 12 C 1.321305 2.197955 1.339576 7.200838 14.602656 13 C 3.608948 2.433212 1.453655 4.892252 12.323702 14 C 4.483191 2.890336 2.442518 3.774900 11.368315 15 C 4.964559 3.795850 3.315032 3.604272 10.971832 16 C 5.587178 4.289728 4.231781 4.024590 11.128641 17 C 6.168133 5.235842 5.155989 4.838945 11.391358 18 C 6.431876 5.899136 5.522098 5.126797 11.275028 19 C 5.688341 5.399731 4.754697 5.073151 11.463764 20 C 4.802532 4.315970 3.553867 4.522294 11.463130 21 C 5.792967 4.353254 3.768779 2.409295 9.945578 22 C 7.090661 5.402204 5.044669 1.299105 8.870257 23 C 9.187264 7.247411 7.169116 2.303202 7.766191 24 C 9.310068 7.570345 7.251761 1.377653 6.860295 25 C 10.641122 8.983552 8.579172 2.458622 5.385850 26 C 11.817305 10.044949 9.752063 3.743090 4.826389 27 C 13.052228 11.344984 10.983854 4.878467 3.505832 28 C 13.232858 11.694424 11.182827 5.072184 2.591206 29 C 12.202507 10.805754 10.184527 4.219951 3.506280 30 C 10.875393 9.433791 8.845824 2.835799 4.827455 31 C 14.591873 13.098999 12.550741 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589194 16.196250 33 H 2.149191 3.226975 2.128950 7.345690 14.520843 34 H 5.902457 4.280867 4.497684 4.101689 11.203281 35 H 7.463918 6.980629 6.605413 5.586057 11.055787 36 H 6.046471 4.896412 4.044287 2.566757 9.704602 37 H 10.040482 8.017378 8.055471 3.346273 7.734409 38 H 11.857231 9.960715 9.809697 4.102906 5.626906 39 H 13.960140 12.182613 11.890697 5.843229 3.488312 40 H 12.521690 11.278940 10.552412 4.848549 3.489127 41 H 10.100615 8.806552 8.111317 2.457409 5.644116 42 H 3.934462 3.309119 2.068724 4.954279 12.123429 43 H 4.151326 2.778074 2.083241 5.079176 12.380160 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070877 3.611975 1.516218 0.000000 15 C 4.720408 4.144179 2.695960 1.568029 0.000000 16 C 5.116114 5.057265 3.898162 2.589647 1.478376 17 C 5.834090 5.739310 4.984113 3.819860 2.449499 18 C 6.396797 5.871446 5.300930 4.368287 2.816579 19 C 5.874135 4.961425 4.502990 3.884631 2.437679 20 C 4.942289 3.921698 3.176061 2.672463 1.468741 21 C 5.500246 4.800076 2.594257 1.467357 1.580395 22 C 6.622996 6.176978 3.871093 2.617111 2.687370 23 C 8.502925 8.397723 6.064538 4.789385 4.902355 24 C 8.808754 8.382771 6.024627 4.833282 4.740773 25 C 10.211154 9.655180 7.301404 6.185111 5.972666 26 C 11.292217 10.882416 8.499430 7.339251 7.181339 27 C 12.584874 12.072707 9.697347 8.585146 8.354908 28 C 12.902895 12.175624 9.859318 8.844170 8.507567 29 C 11.977556 11.100234 8.855150 7.920850 7.522620 30 C 10.613630 9.797186 7.528492 6.552868 6.197488 31 C 14.299352 13.510933 11.215774 10.236603 9.862954 32 H 1.080589 3.137197 4.464567 4.892094 5.500276 33 H 3.150964 1.079889 2.879938 4.054628 4.431487 34 H 5.195460 5.483865 4.174847 2.766726 2.218490 35 H 7.452639 6.918513 6.345356 5.378026 3.813725 36 H 5.973169 4.902597 2.750845 2.174911 2.208852 37 H 9.268207 9.315230 7.001958 5.728535 5.882086 38 H 11.217596 11.003679 8.618651 7.404145 7.349990 39 H 13.432579 13.013949 10.621386 9.482135 9.287131 40 H 12.407872 11.373680 9.223791 8.393311 7.924241 41 H 9.942429 8.981335 6.797570 5.919200 5.502532 42 H 4.148715 2.668300 1.085132 2.174787 2.907817 43 H 3.892975 3.180754 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772645 2.378497 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743038 4.083672 3.662320 2.647692 22 C 3.118499 4.179500 4.711680 4.634070 3.879970 23 C 4.785099 5.670689 6.420045 6.697615 6.157698 24 C 4.861931 5.630224 6.080721 6.236831 5.774343 25 C 6.107140 6.701659 6.966626 7.141383 6.828166 26 C 7.154796 7.721348 8.096271 8.395781 8.118057 27 C 8.359772 8.825055 9.067459 9.361530 9.174375 28 C 8.657920 9.038331 9.058851 9.245247 9.130361 29 C 7.822411 8.191499 8.070607 8.128152 8.011249 30 C 6.521029 6.991183 6.966796 7.000792 6.782269 31 C 10.017383 10.326098 10.263292 10.451506 10.405922 32 H 5.663520 6.312475 7.000438 6.629558 5.798397 33 H 5.513532 6.102882 5.985984 4.898896 3.914079 34 H 1.081342 2.108008 3.394880 3.853821 3.427202 35 H 3.307634 2.181819 1.088659 2.160210 3.324107 36 H 3.477833 4.397214 4.403813 3.725950 2.718604 37 H 5.620952 6.456385 7.292877 7.671616 7.171154 38 H 7.189859 7.816986 8.373406 8.753925 8.426093 39 H 9.206840 9.664302 9.977416 10.338824 10.161106 40 H 8.326513 8.617528 8.319998 8.282454 8.231945 41 H 5.995530 6.455110 6.287829 6.172239 5.937191 42 H 4.304684 5.236433 5.258282 4.251747 2.951547 43 H 4.680523 5.870301 6.284343 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615456 2.219634 1.365237 0.000000 25 C 4.864293 3.588323 2.539039 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975517 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269107 2.794645 29 C 6.478542 5.512641 4.953626 3.762260 2.420059 30 C 5.120045 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331458 7.342474 9.050905 9.478809 10.911660 33 H 5.010650 6.458456 8.786978 8.609232 9.786004 34 H 2.952328 3.073059 4.321935 4.696880 6.031569 35 H 4.930408 5.374491 6.848299 6.426001 7.132711 36 H 1.084756 2.125580 4.475312 3.907884 4.939799 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869495 5.064266 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457907 3.726151 4.039144 2.673909 2.143539 42 H 2.759941 4.148495 6.475199 6.207032 7.351444 43 H 3.058116 4.073785 6.035791 6.087844 7.361705 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717609 32 H 11.926121 13.247656 13.643677 12.776297 11.401880 33 H 11.074098 12.194444 12.175026 11.023313 9.775568 34 H 6.936872 8.213848 8.682480 7.986648 6.666521 35 H 8.197731 9.056149 8.980433 8.024359 7.046527 36 H 6.270708 7.329765 7.304834 6.205640 4.916481 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631936 9.740290 9.747640 8.640822 7.374790 43 H 8.487820 9.693698 9.917507 8.980639 7.666739 31 32 33 34 35 31 C 0.000000 32 H 15.054344 0.000000 33 H 13.461816 4.166409 0.000000 34 H 10.072763 5.610049 6.085714 0.000000 35 H 10.099219 8.022417 6.978595 4.187793 0.000000 36 H 8.618905 6.900816 4.882187 3.961370 5.185154 37 H 6.628382 9.737054 9.759608 5.032186 7.665977 38 H 4.579107 11.772859 11.295695 6.812318 8.525549 39 H 2.673611 14.052490 13.176712 8.981312 9.941040 40 H 2.673770 13.255150 11.196343 8.609961 8.218281 41 H 4.593538 10.782901 8.885329 6.287633 6.417447 42 H 11.050179 5.198669 2.576495 4.789661 6.249067 43 H 11.272959 4.796781 3.545911 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634069 2.243046 0.000000 39 H 8.333340 4.693583 2.450806 0.000000 40 H 6.514242 6.336645 4.950920 4.297964 0.000000 41 H 4.097768 4.789958 4.289936 4.949507 2.475359 42 H 2.495237 7.476681 8.882285 10.717217 8.887326 43 H 3.194525 6.906373 8.551573 10.578267 9.394847 41 42 43 41 H 0.000000 42 H 6.536305 0.000000 43 H 7.010395 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202180 0.0637650 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4144148777 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000031 0.000019 -0.000014 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3035. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2270 397. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3035. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3308 319. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001004 0.000000029 -0.000000489 2 9 0.000000697 0.000001940 -0.000000420 3 9 0.000001239 -0.000000134 0.000000684 4 8 -0.000000487 -0.000000018 -0.000000231 5 1 -0.000000375 0.000000076 -0.000000205 6 7 0.000000852 -0.000000072 0.000000306 7 7 0.000000198 0.000000025 0.000000104 8 7 0.000000373 -0.000000458 0.000000304 9 7 -0.000000378 -0.000000244 0.000000002 10 7 -0.000000623 -0.000000702 -0.000000379 11 6 0.000000266 -0.000000039 0.000000240 12 6 0.000000902 -0.000000513 0.000000844 13 6 0.000000283 -0.000000670 0.000000300 14 6 0.000000059 -0.000000233 0.000000004 15 6 0.000000671 0.000000382 0.000000039 16 6 0.000000291 0.000000885 -0.000000207 17 6 0.000000580 0.000001456 -0.000000240 18 6 0.000001349 0.000001177 0.000000136 19 6 0.000001556 0.000000727 0.000000424 20 6 0.000001132 0.000000432 0.000000355 21 6 0.000000122 -0.000000250 0.000000249 22 6 -0.000000300 -0.000000136 -0.000000038 23 6 -0.000001074 0.000000085 -0.000000533 24 6 -0.000000746 -0.000000124 -0.000000340 25 6 -0.000000697 -0.000000233 -0.000000245 26 6 -0.000001158 -0.000000101 -0.000000550 27 6 -0.000001197 -0.000000257 -0.000000518 28 6 -0.000000704 -0.000000469 -0.000000232 29 6 -0.000000167 -0.000000481 0.000000052 30 6 -0.000000220 -0.000000483 0.000000040 31 6 -0.000000729 -0.000000282 0.000000328 32 1 0.000000191 0.000000331 -0.000000082 33 1 0.000001246 -0.000000615 0.000000825 34 1 -0.000000106 0.000000873 -0.000000419 35 1 0.000001531 0.000001591 0.000000129 36 1 0.000000380 -0.000000524 0.000000399 37 1 -0.000001571 0.000000163 -0.000000825 38 1 -0.000001589 0.000000030 -0.000000757 39 1 -0.000001570 -0.000000124 -0.000000668 40 1 0.000000161 -0.000000650 0.000000354 41 1 0.000000140 -0.000000503 0.000000271 42 1 0.000000600 -0.000000870 0.000000632 43 1 -0.000000126 -0.000001017 0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001940 RMS 0.000000657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000068 Search for a local minimum. Step number 60 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 60 DE= 3.23D-11 DEPred=-3.22D-12 R=-1.00D+01 Trust test=-1.00D+01 RLast= 6.25D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00043 0.00183 0.00204 0.00302 0.00897 Eigenvalues --- 0.01214 0.01490 0.01532 0.01608 0.01817 Eigenvalues --- 0.01858 0.01935 0.01998 0.02026 0.02111 Eigenvalues --- 0.02124 0.02160 0.02170 0.02189 0.02217 Eigenvalues --- 0.02219 0.02234 0.02247 0.02298 0.02386 Eigenvalues --- 0.02455 0.02531 0.02556 0.02610 0.02696 Eigenvalues --- 0.02871 0.03582 0.04322 0.05345 0.05608 Eigenvalues --- 0.05715 0.05881 0.06573 0.06631 0.07537 Eigenvalues --- 0.07746 0.08406 0.09161 0.10154 0.12501 Eigenvalues --- 0.12999 0.14756 0.15628 0.15883 0.15935 Eigenvalues --- 0.15999 0.16002 0.16014 0.16020 0.16136 Eigenvalues --- 0.16513 0.17700 0.19785 0.20742 0.21307 Eigenvalues --- 0.21979 0.22461 0.22921 0.23045 0.23951 Eigenvalues --- 0.24062 0.24324 0.24381 0.24688 0.24992 Eigenvalues --- 0.25143 0.25849 0.26151 0.26935 0.27848 Eigenvalues --- 0.29126 0.29935 0.30633 0.31839 0.32421 Eigenvalues --- 0.33243 0.34170 0.34378 0.35011 0.35097 Eigenvalues --- 0.35296 0.35351 0.35398 0.35469 0.35490 Eigenvalues --- 0.35504 0.35619 0.35753 0.35816 0.35912 Eigenvalues --- 0.35998 0.36250 0.36828 0.40457 0.42117 Eigenvalues --- 0.42758 0.43072 0.44597 0.46043 0.46396 Eigenvalues --- 0.46944 0.48066 0.48336 0.49282 0.49719 Eigenvalues --- 0.51054 0.51656 0.52026 0.53053 0.53984 Eigenvalues --- 0.54637 0.56515 0.57151 0.59088 0.60664 Eigenvalues --- 0.65060 0.67614 1.32250 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-1.02302225D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16116 0.83884 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001745 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 -0.00000 0.00000 3.29530 R2 3.24082 -0.00000 -0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 -0.00000 -0.00000 0.00000 0.00000 2.54103 R4 2.55793 -0.00000 -0.00000 0.00000 0.00000 2.55793 R5 1.85483 -0.00000 0.00000 -0.00000 0.00000 1.85483 R6 2.60609 0.00000 -0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 0.00000 0.00000 -0.00000 0.00000 2.55824 R8 2.49691 0.00000 0.00000 -0.00000 0.00000 2.49691 R9 2.56053 -0.00000 -0.00000 0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 -0.00000 0.00000 -0.00000 2.53143 R12 2.74701 -0.00000 -0.00000 0.00000 -0.00000 2.74701 R13 2.45495 0.00000 -0.00000 0.00000 -0.00000 2.45495 R14 2.60339 -0.00000 -0.00000 0.00000 -0.00000 2.60339 R15 2.18741 -0.00000 -0.00000 0.00000 -0.00000 2.18741 R16 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05060 -0.00000 0.00000 -0.00000 0.00000 2.05060 R20 2.06492 0.00000 0.00000 -0.00000 0.00000 2.06492 R21 2.96314 0.00000 -0.00000 0.00000 0.00000 2.96314 R22 2.77290 0.00000 0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 0.00000 0.00000 -0.00000 0.00000 2.79373 R24 2.77552 0.00000 0.00000 -0.00000 -0.00000 2.77552 R25 2.98651 -0.00000 0.00000 -0.00000 0.00000 2.98651 R26 2.54025 0.00000 0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73277 -0.00000 -0.00000 0.00000 -0.00000 2.73277 R29 2.54930 0.00000 -0.00000 0.00000 0.00000 2.54930 R30 2.05727 0.00000 -0.00000 0.00000 0.00000 2.05727 R31 2.51989 -0.00000 -0.00000 0.00000 0.00000 2.51989 R32 2.79168 0.00000 0.00000 -0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 -0.00000 0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 -0.00000 0.00000 -0.00000 2.64456 R38 2.64303 -0.00000 -0.00000 0.00000 -0.00000 2.64303 R39 2.61407 0.00000 0.00000 -0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 -0.00000 0.00000 2.04780 R41 2.64280 0.00000 -0.00000 0.00000 -0.00000 2.64280 R42 2.04793 0.00000 0.00000 -0.00000 0.00000 2.04793 R43 2.64082 0.00000 -0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 0.00000 0.00000 2.70926 R45 2.61590 0.00000 0.00000 -0.00000 0.00000 2.61590 R46 2.04818 0.00000 0.00000 -0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 0.00000 2.04566 A1 1.55365 -0.00000 -0.00000 0.00000 -0.00000 1.55365 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 -0.00000 -0.00000 0.00000 -0.00000 1.79679 A4 1.79617 0.00000 0.00000 -0.00000 0.00000 1.79617 A5 1.90787 0.00000 0.00000 -0.00000 -0.00000 1.90787 A6 2.09492 -0.00000 -0.00000 0.00000 -0.00000 2.09492 A7 2.28028 -0.00000 0.00000 -0.00000 0.00000 2.28028 A8 1.95486 0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 -0.00000 -0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 -0.00000 -0.00000 0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 -0.00000 0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 -0.00000 -0.00000 0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93104 -0.00000 -0.00000 0.00000 0.00000 1.93104 A16 1.88966 0.00000 -0.00000 0.00000 -0.00000 1.88966 A17 1.90191 0.00000 -0.00000 0.00000 -0.00000 1.90191 A18 1.96153 0.00000 -0.00000 0.00000 -0.00000 1.96153 A19 1.87388 0.00000 0.00000 -0.00000 0.00000 1.87388 A20 1.90505 -0.00000 -0.00000 0.00000 -0.00000 1.90505 A21 1.97115 -0.00000 0.00000 0.00000 0.00000 1.97115 A22 2.00502 -0.00000 0.00000 -0.00000 0.00000 2.00502 A23 2.00656 -0.00000 0.00000 -0.00000 0.00000 2.00656 A24 2.12703 0.00000 -0.00000 0.00000 -0.00000 2.12703 A25 2.10828 0.00000 -0.00000 0.00000 -0.00000 2.10828 A26 2.03169 -0.00000 0.00000 -0.00000 -0.00000 2.03169 A27 2.15129 0.00000 0.00000 -0.00000 0.00000 2.15129 A28 1.94695 0.00000 -0.00000 0.00000 -0.00000 1.94695 A29 2.08076 -0.00000 -0.00000 0.00000 -0.00000 2.08076 A30 2.10293 0.00000 0.00000 -0.00000 0.00000 2.10293 A31 2.10026 -0.00000 -0.00000 -0.00000 -0.00000 2.10026 A32 2.08294 0.00000 -0.00000 0.00000 -0.00000 2.08294 A33 2.09989 0.00000 0.00000 -0.00000 0.00000 2.09989 A34 2.10749 -0.00000 -0.00000 0.00000 0.00000 2.10749 A35 2.07241 0.00000 0.00000 -0.00000 -0.00000 2.07241 A36 2.08697 -0.00000 -0.00000 0.00000 0.00000 2.08697 A37 2.03479 0.00000 -0.00000 0.00000 0.00000 2.03479 A38 2.06154 -0.00000 0.00000 -0.00000 -0.00000 2.06154 A39 2.17201 -0.00000 -0.00000 0.00000 -0.00000 2.17201 A40 2.12803 0.00000 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A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07434 0.00000 -0.00000 0.00000 0.00000 2.07434 A61 2.10873 0.00000 0.00000 -0.00000 -0.00000 2.10873 A62 2.10157 0.00000 -0.00000 0.00000 -0.00000 2.10157 A63 2.07288 -0.00000 0.00000 0.00000 0.00000 2.07288 A64 2.09030 -0.00000 0.00000 -0.00000 0.00000 2.09030 A65 2.09876 0.00000 -0.00000 0.00000 0.00000 2.09876 A66 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A67 2.09400 -0.00000 -0.00000 0.00000 -0.00000 2.09400 A68 2.09391 0.00000 0.00000 -0.00000 0.00000 2.09391 A69 2.09528 -0.00000 -0.00000 0.00000 0.00000 2.09528 A70 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A71 2.09369 -0.00000 -0.00000 -0.00000 -0.00000 2.09369 A72 2.09932 0.00000 -0.00000 0.00000 0.00000 2.09932 A73 2.10883 0.00000 -0.00000 0.00000 0.00000 2.10883 A74 2.07645 0.00000 0.00000 -0.00000 -0.00000 2.07645 A75 2.09790 -0.00000 0.00000 0.00000 0.00000 2.09790 A76 3.14156 -0.00000 -0.00000 0.00000 -0.00000 3.14156 A77 3.14184 -0.00000 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-3.12953 D19 0.01013 0.00000 -0.00000 0.00000 0.00000 0.01014 D20 -0.87098 -0.00000 -0.00000 0.00000 -0.00000 -0.87098 D21 -3.02767 0.00000 -0.00000 0.00000 -0.00000 -3.02767 D22 1.18542 -0.00000 -0.00000 0.00000 -0.00000 1.18541 D23 2.25195 -0.00000 -0.00000 0.00000 -0.00000 2.25195 D24 0.09526 -0.00000 -0.00000 0.00000 -0.00000 0.09526 D25 -1.97484 -0.00000 -0.00000 0.00000 -0.00000 -1.97484 D26 -0.00786 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D27 -3.12538 -0.00000 -0.00000 0.00000 -0.00000 -3.12538 D28 0.00162 0.00000 0.00000 -0.00000 0.00000 0.00162 D29 -3.14061 0.00000 0.00000 -0.00000 -0.00000 -3.14061 D30 1.15002 0.00000 -0.00000 0.00000 -0.00000 1.15002 D31 -1.34979 0.00000 -0.00000 0.00000 -0.00000 -1.34979 D32 -2.65835 0.00000 -0.00000 0.00000 -0.00000 -2.65835 D33 -3.01849 -0.00000 -0.00000 0.00000 -0.00000 -3.01849 D34 0.76488 0.00000 -0.00000 0.00000 -0.00000 0.76487 D35 -0.54368 -0.00000 -0.00000 0.00000 -0.00000 -0.54368 D36 -0.92345 -0.00000 -0.00000 0.00000 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3.04216 D55 -2.52106 -0.00000 0.00000 -0.00000 0.00000 -2.52106 D56 0.49065 0.00000 0.00000 -0.00000 0.00000 0.49065 D57 1.19109 0.00000 0.00000 -0.00000 0.00000 1.19109 D58 -2.08039 0.00000 0.00000 -0.00000 0.00000 -2.08039 D59 -0.21495 0.00000 0.00000 -0.00000 0.00000 -0.21495 D60 -2.56676 0.00000 0.00000 -0.00000 0.00000 -2.56676 D61 2.31334 -0.00000 -0.00000 0.00000 -0.00000 2.31334 D62 -0.03847 -0.00000 -0.00000 0.00000 -0.00000 -0.03847 D63 3.13311 0.00000 0.00000 -0.00000 0.00000 3.13312 D64 -0.20402 0.00000 0.00000 -0.00000 0.00000 -0.20402 D65 -0.02306 0.00000 -0.00000 0.00000 0.00000 -0.02306 D66 2.92299 -0.00000 -0.00000 0.00000 0.00000 2.92299 D67 -2.84909 -0.00000 0.00000 -0.00000 -0.00000 -2.84909 D68 0.46852 -0.00000 0.00000 -0.00000 -0.00000 0.46852 D69 0.48412 0.00000 0.00000 -0.00000 -0.00000 0.48412 D70 -2.48146 0.00000 0.00000 -0.00000 -0.00000 -2.48146 D71 -0.25695 -0.00000 -0.00000 0.00000 0.00000 -0.25695 D72 2.69625 -0.00000 -0.00000 0.00000 0.00000 2.69625 D73 2.76717 0.00000 -0.00000 0.00000 -0.00000 2.76717 D74 -0.24004 0.00000 0.00000 -0.00000 -0.00000 -0.24004 D75 -0.09102 0.00000 0.00001 -0.00001 0.00000 -0.09101 D76 3.02346 0.00000 0.00001 -0.00001 0.00000 3.02347 D77 1.24800 0.00000 0.00001 -0.00001 0.00000 1.24800 D78 -1.92071 0.00000 0.00001 -0.00001 0.00000 -1.92070 D79 -2.68763 -0.00000 0.00001 -0.00001 0.00000 -2.68763 D80 0.42685 0.00000 0.00001 -0.00001 0.00000 0.42685 D81 0.00533 -0.00000 -0.00000 0.00000 -0.00000 0.00533 D82 -3.13557 -0.00000 -0.00000 0.00000 0.00000 -3.13557 D83 3.13995 0.00000 -0.00000 -0.00000 -0.00000 3.13995 D84 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D85 3.14101 -0.00000 -0.00002 -0.00001 -0.00003 3.14098 D86 -0.00060 -0.00000 -0.00002 -0.00001 -0.00003 -0.00063 D87 -0.00130 -0.00000 -0.00002 -0.00001 -0.00003 -0.00134 D88 3.14028 -0.00000 -0.00002 -0.00001 -0.00003 3.14024 D89 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D90 0.00023 0.00000 -0.00000 -0.00000 -0.00000 0.00022 D91 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D92 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D93 -3.14143 -0.00000 -0.00000 0.00000 0.00000 -3.14143 D94 0.00010 -0.00000 -0.00000 0.00000 0.00000 0.00010 D95 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D98 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D99 3.14122 0.00000 0.00000 0.00000 0.00000 3.14123 D100 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D101 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14128 -0.00000 -0.00000 0.00000 -0.00000 -3.14128 D103 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D104 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00012 0.00000 -0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 0.00000 -0.00000 0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 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=-1.964758D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733255 5.276115 7.319208 2 9 0 -1.124135 7.878251 3.771813 3 9 0 3.834222 9.718508 3.961276 4 8 0 3.139181 5.677387 4.877624 5 1 0 3.376297 5.429703 3.957928 6 7 0 5.318375 7.406729 0.969492 7 7 0 4.494921 6.002096 2.518944 8 7 0 4.996979 7.113154 3.110077 9 7 0 2.017018 7.547529 8.471825 10 7 0 -0.448316 9.374274 15.437629 11 6 0 4.707990 6.228373 1.237040 12 6 0 5.478144 7.936534 2.169337 13 6 0 4.934102 7.260039 4.554924 14 6 0 3.530497 6.987246 5.059300 15 6 0 2.380839 8.044484 4.920567 16 6 0 1.044648 7.520200 4.566567 17 6 0 0.090929 8.347715 4.105452 18 6 0 0.283510 9.778239 4.193640 19 6 0 1.558967 10.217522 4.182519 20 6 0 2.589604 9.395832 4.384400 21 6 0 3.039697 7.615088 6.291397 22 6 0 2.290613 6.927855 7.363302 23 6 0 1.090223 5.482062 8.895664 24 6 0 1.333295 6.743648 9.357390 25 6 0 0.942629 7.293549 10.668642 26 6 0 0.246454 6.522514 11.606337 27 6 0 -0.113415 7.052221 12.832486 28 6 0 0.221017 8.374225 13.142800 29 6 0 0.916202 9.154752 12.215223 30 6 0 1.270943 8.614285 10.991182 31 6 0 -0.149417 8.927597 14.412444 32 1 0 4.413044 5.519290 0.476855 33 1 0 5.925046 8.892381 2.399111 34 1 0 0.837731 6.466632 4.694953 35 1 0 -0.579357 10.398472 4.430177 36 1 0 3.646766 8.420256 6.691231 37 1 0 0.580719 4.667191 9.387378 38 1 0 -0.020581 5.496316 11.382934 39 1 0 -0.652520 6.446823 13.551721 40 1 0 1.175227 10.179282 12.456006 41 1 0 1.809373 9.212509 10.267260 42 1 0 5.278831 8.256618 4.810861 43 1 0 5.595453 6.522502 5.016081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245931 0.000000 3 F 5.951860 5.292235 0.000000 4 O 2.845871 4.923666 4.201600 0.000000 5 H 3.744513 5.126783 4.313185 0.981536 0.000000 6 N 7.596808 7.041397 4.061749 4.797188 4.075666 7 N 5.585372 6.055033 4.040862 2.739861 1.910400 8 N 5.634128 6.204136 2.977317 2.938889 2.485855 9 N 2.562883 5.662714 5.325452 4.204160 5.167988 10 N 9.352161 11.780750 12.254196 11.749503 12.726777 11 C 6.837295 6.569691 4.512868 4.002324 3.132812 12 C 6.900956 6.794219 3.014789 4.231940 3.728408 13 C 4.671471 6.139843 2.757939 2.414676 2.476548 14 C 3.356372 4.910917 2.959341 1.379081 1.913828 15 C 3.719773 3.692168 2.415558 2.485976 2.958833 16 C 3.617614 2.337403 3.602869 2.807096 3.190174 17 C 4.739218 1.344653 3.988998 4.125378 4.396612 18 C 5.669220 2.401948 3.558809 5.043776 5.341409 19 C 5.855484 3.583281 2.339818 4.857270 5.126045 20 C 5.130156 4.058346 1.353599 3.791061 4.065827 21 C 2.869491 4.873915 3.238073 2.400695 3.214699 22 C 1.743800 5.046043 4.663074 2.909009 3.875531 23 C 1.714968 6.074450 7.058696 4.514535 5.441517 24 C 2.543188 6.206847 6.649999 4.946356 5.920684 25 C 3.989215 7.223547 7.696136 6.400993 7.377693 26 C 4.705695 8.068228 9.029587 7.372767 8.335966 27 C 6.079554 9.154216 10.069325 8.703412 9.673079 28 C 6.767523 9.480021 9.958049 9.170700 10.148294 29 C 6.299394 8.779727 8.772703 8.418673 9.386745 30 C 4.984025 7.641821 7.563683 7.035004 8.002546 31 C 8.197059 10.736584 11.212576 10.596770 11.574232 32 H 7.352429 6.861618 5.487227 4.584157 3.633283 33 H 7.406473 7.252842 2.737588 4.923440 4.573420 34 H 3.017617 2.587232 4.482403 2.439867 2.839497 35 H 6.319273 2.661154 4.490200 6.026308 6.368586 36 H 3.733832 5.619454 3.028738 3.327183 4.060482 37 H 2.444679 6.689693 8.095905 5.282433 6.154316 38 H 4.431512 8.051125 9.368428 7.234358 8.165411 39 H 6.775448 9.895353 11.082032 9.497841 10.454988 40 H 7.123141 9.273458 8.913081 9.030839 9.981009 41 H 4.918536 7.250968 6.642401 6.581311 7.521472 42 H 5.267477 6.497750 2.223919 3.351864 3.512632 43 H 4.666310 6.967002 3.798553 2.601281 2.690456 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197792 6.630624 6.149569 0.000000 10 N 15.698820 14.237261 13.665009 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830940 15.431815 12 C 1.321305 2.197955 1.339576 7.200838 14.602657 13 C 3.608948 2.433211 1.453655 4.892253 12.323704 14 C 4.483191 2.890336 2.442518 3.774900 11.368315 15 C 4.964559 3.795851 3.315033 3.604270 10.971830 16 C 5.587179 4.289730 4.231782 4.024586 11.128635 17 C 6.168135 5.235846 5.155991 4.838939 11.391350 18 C 6.431878 5.899139 5.522099 5.126791 11.275019 19 C 5.688343 5.399734 4.754699 5.073147 11.463758 20 C 4.802533 4.315972 3.553868 4.522292 11.463128 21 C 5.792967 4.353255 3.768779 2.409295 9.945578 22 C 7.090661 5.402204 5.044669 1.299105 8.870257 23 C 9.187263 7.247411 7.169116 2.303202 7.766191 24 C 9.310068 7.570345 7.251761 1.377653 6.860294 25 C 10.641122 8.983552 8.579173 2.458622 5.385850 26 C 11.817305 10.044951 9.752066 3.743089 4.826389 27 C 13.052228 11.344985 10.983856 4.878467 3.505832 28 C 13.232858 11.694425 11.182828 5.072183 2.591206 29 C 12.202507 10.805753 10.184525 4.219951 3.506280 30 C 10.875393 9.433790 8.845822 2.835799 4.827455 31 C 14.591873 13.098999 12.550742 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589194 16.196250 33 H 2.149191 3.226975 2.128950 7.345690 14.520844 34 H 5.902458 4.280869 4.497685 4.101685 11.203276 35 H 7.463920 6.980632 6.605415 5.586051 11.055775 36 H 6.046471 4.896412 4.044287 2.566758 9.704603 37 H 10.040481 8.017377 8.055471 3.346273 7.734409 38 H 11.857230 9.960718 9.809702 4.102906 5.626906 39 H 13.960140 12.182615 11.890701 5.843229 3.488311 40 H 12.521690 11.278939 10.552409 4.848549 3.489127 41 H 10.100615 8.806550 8.111313 2.457409 5.644116 42 H 3.934462 3.309119 2.068723 4.954280 12.123431 43 H 4.151326 2.778073 2.083241 5.079178 12.380162 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070877 3.611974 1.516218 0.000000 15 C 4.720409 4.144179 2.695960 1.568029 0.000000 16 C 5.116116 5.057266 3.898163 2.589647 1.478376 17 C 5.834093 5.739311 4.984113 3.819860 2.449499 18 C 6.396800 5.871448 5.300930 4.368287 2.816579 19 C 5.874138 4.961426 4.502991 3.884631 2.437679 20 C 4.942290 3.921698 3.176061 2.672463 1.468741 21 C 5.500246 4.800076 2.594257 1.467357 1.580395 22 C 6.622996 6.176978 3.871093 2.617111 2.687370 23 C 8.502925 8.397723 6.064538 4.789385 4.902355 24 C 8.808754 8.382771 6.024628 4.833282 4.740772 25 C 10.211153 9.655180 7.301405 6.185112 5.972664 26 C 11.292216 10.882417 8.499436 7.339252 7.181331 27 C 12.584874 12.072709 9.697353 8.585147 8.354900 28 C 12.902895 12.175624 9.859319 8.844170 8.507565 29 C 11.977556 11.100234 8.855147 7.920850 7.522623 30 C 10.613631 9.797185 7.528488 6.552868 6.197492 31 C 14.299352 13.510933 11.215775 10.236603 9.862951 32 H 1.080589 3.137197 4.464567 4.892094 5.500277 33 H 3.150964 1.079889 2.879938 4.054628 4.431487 34 H 5.195462 5.483865 4.174847 2.766726 2.218490 35 H 7.452642 6.918515 6.345356 5.378026 3.813725 36 H 5.973169 4.902597 2.750844 2.174911 2.208852 37 H 9.268207 9.315229 7.001957 5.728535 5.882086 38 H 11.217596 11.003682 8.618661 7.404146 7.349977 39 H 13.432578 13.013952 10.621394 9.482137 9.287120 40 H 12.407872 11.373679 9.223785 8.393311 7.924248 41 H 9.942430 8.981333 6.797562 5.919199 5.502543 42 H 4.148715 2.668300 1.085132 2.174787 2.907816 43 H 3.892975 3.180755 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772645 2.378497 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743037 4.083671 3.662320 2.647692 22 C 3.118498 4.179498 4.711678 4.634069 3.879970 23 C 4.785098 5.670687 6.420043 6.697614 6.157698 24 C 4.861927 5.630218 6.080715 6.236827 5.774342 25 C 6.107135 6.701651 6.966618 7.141377 6.828163 26 C 7.154778 7.721323 8.096246 8.395763 8.118047 27 C 8.359757 8.825032 9.067436 9.361513 9.174366 28 C 8.657915 9.038323 9.058842 9.245240 9.130358 29 C 7.822416 8.191506 8.070615 8.128158 8.011253 30 C 6.521036 6.991192 6.966806 7.000801 6.782275 31 C 10.017377 10.326089 10.263283 10.451500 10.405919 32 H 5.663522 6.312479 7.000442 6.629562 5.798399 33 H 5.513532 6.102882 5.985984 4.898896 3.914078 34 H 1.081342 2.108008 3.394880 3.853821 3.427202 35 H 3.307634 2.181819 1.088659 2.160210 3.324107 36 H 3.477832 4.397214 4.403813 3.725950 2.718605 37 H 5.620952 6.456384 7.292877 7.671616 7.171155 38 H 7.189832 7.816947 8.373368 8.753898 8.426077 39 H 9.206819 9.664270 9.977383 10.338800 10.161092 40 H 8.326525 8.617546 8.320017 8.282470 8.231955 41 H 5.995549 6.455137 6.287858 6.172262 5.937205 42 H 4.304684 5.236433 5.258282 4.251746 2.951546 43 H 4.680523 5.870301 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615456 2.219634 1.365237 0.000000 25 C 4.864293 3.588323 2.539039 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269107 2.794645 29 C 6.478542 5.512641 4.953626 3.762260 2.420059 30 C 5.120045 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331458 7.342474 9.050905 9.478809 10.911659 33 H 5.010649 6.458456 8.786978 8.609232 9.786004 34 H 2.952327 3.073057 4.321933 4.696876 6.031564 35 H 4.930407 5.374489 6.848296 6.425994 7.132702 36 H 1.084756 2.125580 4.475312 3.907885 4.939800 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064266 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457907 3.726151 4.039144 2.673909 2.143539 42 H 2.759941 4.148495 6.475200 6.207033 7.351445 43 H 3.058115 4.073785 6.035791 6.087846 7.361707 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717609 32 H 11.926119 13.247655 13.643677 12.776298 11.401881 33 H 11.074100 12.194446 12.175026 11.023312 9.775566 34 H 6.936856 8.213833 8.682475 7.986652 6.666528 35 H 8.197700 9.056120 8.980421 8.024368 7.046540 36 H 6.270711 7.329768 7.304835 6.205639 4.916479 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631943 9.740296 9.747642 8.640819 7.374786 43 H 8.487831 9.693708 9.917510 8.980633 7.666732 31 32 33 34 35 31 C 0.000000 32 H 15.054344 0.000000 33 H 13.461817 4.166409 0.000000 34 H 10.072758 5.610051 6.085714 0.000000 35 H 10.099207 8.022421 6.978595 4.187793 0.000000 36 H 8.618906 6.900816 4.882187 3.961370 5.185154 37 H 6.628382 9.737054 9.759607 5.032186 7.665977 38 H 4.579107 11.772856 11.295699 6.812291 8.525503 39 H 2.673611 14.052487 13.176716 8.981291 9.940999 40 H 2.673770 13.255152 11.196340 8.609972 8.218306 41 H 4.593538 10.782903 8.885325 6.287649 6.417482 42 H 11.050181 5.198669 2.576495 4.789661 6.249066 43 H 11.272961 4.796780 3.545912 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634074 2.243046 0.000000 39 H 8.333344 4.693583 2.450806 0.000000 40 H 6.514239 6.336645 4.950920 4.297964 0.000000 41 H 4.097763 4.789958 4.289936 4.949507 2.475359 42 H 2.495237 7.476681 8.882296 10.717225 8.887320 43 H 3.194524 6.906372 8.551592 10.578282 9.394835 41 42 43 41 H 0.000000 42 H 6.536295 0.000000 43 H 7.010379 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202181 0.0637650 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4144846033 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000025 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1344. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3308 1211. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1081. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2002 760. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001008 0.000000118 -0.000000518 2 9 0.000000539 0.000001892 -0.000000492 3 9 0.000001309 -0.000000099 0.000000681 4 8 -0.000000463 -0.000000027 -0.000000202 5 1 -0.000000381 0.000000092 -0.000000213 6 7 0.000000859 -0.000000134 0.000000501 7 7 0.000000060 -0.000000169 0.000000034 8 7 0.000000406 -0.000000340 0.000000363 9 7 -0.000000259 -0.000000265 -0.000000055 10 7 -0.000000620 -0.000000653 -0.000000236 11 6 0.000000356 0.000000075 0.000000146 12 6 0.000000943 -0.000000455 0.000000576 13 6 0.000000249 -0.000000693 0.000000436 14 6 0.000000034 -0.000000146 0.000000051 15 6 0.000000452 0.000000266 0.000000068 16 6 0.000000387 0.000000903 -0.000000159 17 6 0.000000854 0.000001375 -0.000000161 18 6 0.000001277 0.000001232 0.000000109 19 6 0.000001550 0.000000788 0.000000381 20 6 0.000001144 0.000000310 0.000000433 21 6 0.000000079 -0.000000258 0.000000219 22 6 -0.000000286 -0.000000127 -0.000000103 23 6 -0.000001145 0.000000046 -0.000000559 24 6 -0.000000741 -0.000000119 -0.000000280 25 6 -0.000000715 -0.000000223 -0.000000235 26 6 -0.000001156 -0.000000119 -0.000000515 27 6 -0.000001150 -0.000000242 -0.000000490 28 6 -0.000000693 -0.000000446 -0.000000195 29 6 -0.000000213 -0.000000497 0.000000067 30 6 -0.000000258 -0.000000436 0.000000038 31 6 -0.000000699 -0.000000377 0.000000111 32 1 0.000000200 0.000000331 -0.000000038 33 1 0.000001233 -0.000000651 0.000000845 34 1 -0.000000100 0.000000977 -0.000000429 35 1 0.000001521 0.000001602 0.000000107 36 1 0.000000366 -0.000000544 0.000000379 37 1 -0.000001590 0.000000157 -0.000000814 38 1 -0.000001552 0.000000015 -0.000000745 39 1 -0.000001516 -0.000000142 -0.000000655 40 1 0.000000134 -0.000000646 0.000000333 41 1 0.000000097 -0.000000488 0.000000249 42 1 0.000000606 -0.000000857 0.000000620 43 1 -0.000000112 -0.000001026 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001892 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000026 Search for a local minimum. Step number 61 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 61 DE= -4.09D-12 DEPred=-1.96D-11 R= 2.08D-01 Trust test= 2.08D-01 RLast= 6.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00054 0.00174 0.00227 0.00358 0.00904 Eigenvalues --- 0.01232 0.01489 0.01556 0.01580 0.01812 Eigenvalues --- 0.01861 0.01923 0.01991 0.02020 0.02110 Eigenvalues --- 0.02122 0.02144 0.02171 0.02185 0.02214 Eigenvalues --- 0.02217 0.02234 0.02248 0.02278 0.02413 Eigenvalues --- 0.02443 0.02489 0.02535 0.02594 0.02663 Eigenvalues --- 0.02802 0.03552 0.04128 0.05312 0.05609 Eigenvalues --- 0.05748 0.05876 0.06561 0.06642 0.07541 Eigenvalues --- 0.07690 0.08589 0.09164 0.10208 0.12590 Eigenvalues --- 0.13009 0.14446 0.15723 0.15885 0.15940 Eigenvalues --- 0.15995 0.16000 0.16006 0.16018 0.16115 Eigenvalues --- 0.16564 0.17720 0.19630 0.20545 0.21283 Eigenvalues --- 0.22001 0.22397 0.22910 0.23023 0.23979 Eigenvalues --- 0.24194 0.24295 0.24369 0.24621 0.24995 Eigenvalues --- 0.25139 0.25885 0.26107 0.26814 0.27776 Eigenvalues --- 0.29296 0.29770 0.30714 0.31777 0.32394 Eigenvalues --- 0.33191 0.34166 0.34406 0.35012 0.35085 Eigenvalues --- 0.35297 0.35340 0.35381 0.35457 0.35480 Eigenvalues --- 0.35492 0.35620 0.35726 0.35804 0.35918 Eigenvalues --- 0.36003 0.36222 0.36821 0.40486 0.42213 Eigenvalues --- 0.42759 0.43763 0.44235 0.46053 0.46339 Eigenvalues --- 0.46929 0.48009 0.48326 0.49357 0.49754 Eigenvalues --- 0.51072 0.51393 0.51969 0.52978 0.53763 Eigenvalues --- 0.54367 0.56464 0.57045 0.59061 0.60665 Eigenvalues --- 0.65006 0.67509 1.32104 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.40086504D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59718 0.40282 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004004 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 -0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 0.00000 -0.00000 0.00000 0.00000 2.54103 R4 2.55793 -0.00000 -0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 0.00000 0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 -0.00000 -0.00000 0.00000 0.00000 2.55824 R8 2.49691 -0.00000 -0.00000 0.00000 0.00000 2.49691 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 -0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 -0.00000 0.00000 0.00000 2.86524 R19 2.05060 -0.00000 -0.00000 0.00000 0.00000 2.05060 R20 2.06492 0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96314 -0.00000 -0.00000 0.00000 0.00000 2.96314 R22 2.77290 0.00000 0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 -0.00000 -0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 0.00000 0.00000 -0.00000 -0.00000 2.77552 R25 2.98651 0.00000 -0.00000 0.00000 0.00000 2.98652 R26 2.54025 -0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73277 0.00000 0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 0.00000 -0.00000 0.00000 0.00000 2.54930 R30 2.05727 0.00000 -0.00000 0.00000 0.00000 2.05727 R31 2.51989 -0.00000 -0.00000 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1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79617 -0.00000 -0.00000 0.00000 0.00000 1.79617 A5 1.90787 -0.00000 0.00000 0.00000 0.00000 1.90787 A6 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 -0.00000 -0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99788 0.00000 0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 -0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 -0.00000 0.00000 0.00000 2.12589 A12 1.92604 0.00000 -0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 -0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93104 -0.00000 -0.00000 -0.00000 -0.00000 1.93104 A16 1.88966 -0.00000 0.00000 -0.00000 -0.00000 1.88966 A17 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A18 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A19 1.87388 0.00000 -0.00000 0.00000 0.00000 1.87388 A20 1.90505 -0.00000 0.00000 -0.00000 -0.00000 1.90505 A21 1.97115 -0.00000 -0.00000 0.00000 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3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00920 -0.00000 0.00000 -0.00000 -0.00000 0.00920 D2 3.12517 -0.00000 -0.00000 -0.00000 -0.00000 3.12517 D3 -0.00783 0.00000 -0.00000 0.00000 0.00000 -0.00783 D4 3.14006 -0.00000 -0.00000 -0.00000 -0.00000 3.14005 D5 -0.81324 0.00000 -0.00000 0.00001 0.00001 -0.81324 D6 1.73350 0.00000 -0.00000 0.00001 0.00001 1.73351 D7 2.95449 0.00000 -0.00000 0.00001 0.00001 2.95450 D8 -0.00820 0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13399 0.00000 0.00000 -0.00000 -0.00000 3.13399 D10 0.00769 -0.00000 -0.00000 -0.00000 -0.00000 0.00769 D11 -3.13188 0.00000 -0.00000 0.00000 0.00000 -3.13188 D12 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D13 3.12650 -0.00000 0.00000 -0.00000 -0.00000 3.12649 D14 0.00525 0.00000 -0.00000 0.00000 0.00000 0.00525 D15 -3.13693 0.00000 -0.00000 0.00000 0.00000 -3.13693 D16 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00505 D17 3.13461 -0.00000 0.00000 -0.00000 -0.00000 3.13461 D18 -3.12953 0.00000 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0.00000 3.04217 D55 -2.52106 -0.00000 -0.00000 0.00000 0.00000 -2.52106 D56 0.49065 -0.00000 -0.00000 0.00000 0.00000 0.49065 D57 1.19109 0.00000 -0.00000 0.00000 0.00000 1.19109 D58 -2.08039 0.00000 -0.00000 0.00000 0.00000 -2.08039 D59 -0.21495 0.00000 -0.00000 0.00000 0.00000 -0.21495 D60 -2.56676 0.00000 -0.00000 0.00000 0.00000 -2.56676 D61 2.31334 0.00000 0.00000 -0.00000 -0.00000 2.31333 D62 -0.03847 0.00000 0.00000 -0.00000 0.00000 -0.03847 D63 3.13312 0.00000 -0.00000 0.00000 0.00000 3.13312 D64 -0.20402 0.00000 -0.00000 0.00000 0.00000 -0.20402 D65 -0.02306 0.00000 -0.00000 -0.00000 -0.00000 -0.02306 D66 2.92299 0.00000 -0.00000 -0.00000 -0.00000 2.92299 D67 -2.84909 -0.00000 0.00000 -0.00000 -0.00000 -2.84909 D68 0.46852 0.00000 0.00000 -0.00000 -0.00000 0.46852 D69 0.48412 -0.00000 0.00000 0.00000 0.00000 0.48412 D70 -2.48146 0.00000 0.00000 -0.00000 0.00000 -2.48146 D71 -0.25695 0.00000 -0.00000 -0.00000 -0.00000 -0.25695 D72 2.69625 -0.00000 -0.00000 -0.00000 -0.00000 2.69625 D73 2.76717 0.00000 0.00000 0.00000 0.00000 2.76717 D74 -0.24004 0.00000 0.00000 0.00000 0.00000 -0.24004 D75 -0.09101 0.00000 -0.00000 0.00004 0.00003 -0.09098 D76 3.02347 0.00000 -0.00000 0.00004 0.00003 3.02350 D77 1.24800 0.00000 -0.00000 0.00003 0.00003 1.24803 D78 -1.92070 0.00000 -0.00000 0.00003 0.00003 -1.92067 D79 -2.68763 0.00000 -0.00000 0.00003 0.00003 -2.68760 D80 0.42685 0.00000 -0.00000 0.00003 0.00003 0.42688 D81 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D82 -3.13557 -0.00000 -0.00000 -0.00001 -0.00001 -3.13558 D83 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D84 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 D85 3.14098 0.00000 0.00001 -0.00000 0.00001 3.14099 D86 -0.00063 0.00000 0.00001 0.00000 0.00001 -0.00061 D87 -0.00134 0.00000 0.00001 0.00000 0.00002 -0.00132 D88 3.14024 0.00000 0.00001 0.00000 0.00002 3.14026 D89 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14151 D90 0.00022 0.00000 0.00000 0.00000 0.00000 0.00023 D91 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D92 -3.14136 0.00000 0.00000 -0.00000 0.00000 -3.14136 D93 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D94 0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00010 D95 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D96 -3.14151 0.00000 -0.00000 0.00000 -0.00000 -3.14151 D97 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D98 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14123 0.00000 -0.00000 0.00000 -0.00000 3.14123 D100 -0.00025 -0.00000 -0.00000 0.00000 -0.00000 -0.00025 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D103 3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D104 0.00020 -0.00000 -0.00000 -0.00000 -0.00000 0.00020 D105 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 -0.00000 -0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 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 0.000164 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-5.839476D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733311 5.276093 7.319226 2 9 0 -1.124136 7.878288 3.771888 3 9 0 3.834241 9.718501 3.961279 4 8 0 3.139180 5.677381 4.877614 5 1 0 3.376287 5.429700 3.957915 6 7 0 5.318338 7.406732 0.969468 7 7 0 4.494897 6.002092 2.518921 8 7 0 4.996969 7.113145 3.110055 9 7 0 2.017039 7.547519 8.471827 10 7 0 -0.448403 9.374301 15.437583 11 6 0 4.707950 6.228377 1.237016 12 6 0 5.478125 7.936529 2.169315 13 6 0 4.934110 7.260020 4.554904 14 6 0 3.530509 6.987235 5.059295 15 6 0 2.380858 8.044484 4.920584 16 6 0 1.044657 7.520214 4.566603 17 6 0 0.090938 8.347741 4.105509 18 6 0 0.283533 9.778261 4.193702 19 6 0 1.558994 10.217533 4.182562 20 6 0 2.589626 9.395834 4.384421 21 6 0 3.039730 7.615073 6.291403 22 6 0 2.290649 6.927840 7.363310 23 6 0 1.090269 5.482044 8.895677 24 6 0 1.333321 6.743637 9.357393 25 6 0 0.942635 7.293545 10.668637 26 6 0 0.246475 6.522504 11.606339 27 6 0 -0.113417 7.052218 12.832478 28 6 0 0.220977 8.374236 13.142774 29 6 0 0.916147 9.154769 12.215191 30 6 0 1.270911 8.614294 10.991160 31 6 0 -0.149482 8.927617 14.412407 32 1 0 4.412992 5.519300 0.476830 33 1 0 5.925034 8.892372 2.399089 34 1 0 0.837734 6.466648 4.694987 35 1 0 -0.579324 10.398502 4.430257 36 1 0 3.646811 8.420233 6.691235 37 1 0 0.580770 4.667170 9.387393 38 1 0 -0.020529 5.496294 11.382949 39 1 0 -0.652509 6.446816 13.551717 40 1 0 1.175142 10.179309 12.455961 41 1 0 1.809329 9.212523 10.267233 42 1 0 5.278850 8.256595 4.810843 43 1 0 5.595461 6.522476 5.016048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245954 0.000000 3 F 5.951866 5.292235 0.000000 4 O 2.845868 4.923666 4.201599 0.000000 5 H 3.744512 5.126792 4.313183 0.981536 0.000000 6 N 7.596806 7.041406 4.061743 4.797186 4.075663 7 N 5.585370 6.055046 4.040861 2.739862 1.910399 8 N 5.634123 6.204143 2.977314 2.938888 2.485852 9 N 2.562883 5.662669 5.325451 4.204162 5.167989 10 N 9.352161 11.780624 12.254186 11.749507 12.726779 11 C 6.837294 6.569704 4.512864 4.002323 3.132810 12 C 6.900951 6.794224 3.014783 4.231938 3.728405 13 C 4.671461 6.139846 2.757940 2.414677 2.476546 14 C 3.356369 4.910918 2.959343 1.379081 1.913828 15 C 3.719783 3.692168 2.415558 2.485976 2.958835 16 C 3.617631 2.337403 3.602869 2.807096 3.190180 17 C 4.739239 1.344653 3.988998 4.125379 4.396619 18 C 5.669239 2.401948 3.558809 5.043776 5.341414 19 C 5.855500 3.583281 2.339818 4.857270 5.126048 20 C 5.130167 4.058346 1.353599 3.791061 4.065828 21 C 2.869490 4.873912 3.238077 2.400696 3.214699 22 C 1.743800 5.046030 4.663077 2.909010 3.875532 23 C 1.714968 6.074437 7.058699 4.514534 5.441517 24 C 2.543188 6.206803 6.649998 4.946357 5.920685 25 C 3.989215 7.223476 7.696132 6.400995 7.377694 26 C 4.705695 8.068169 9.029585 7.372768 8.335966 27 C 6.079554 9.154137 10.069322 8.703414 9.673079 28 C 6.767523 9.479915 9.958041 9.170703 10.148296 29 C 6.299394 8.779608 8.772693 8.418678 9.386748 30 C 4.984025 7.641717 7.563674 7.035008 8.002549 31 C 8.197059 10.736465 11.212566 10.596774 11.574234 32 H 7.352429 6.861634 5.487224 4.584156 3.633282 33 H 7.406467 7.252844 2.737580 4.923438 4.573418 34 H 3.017633 2.587233 4.482403 2.439867 2.839504 35 H 6.319295 2.661155 4.490200 6.026307 6.368591 36 H 3.733828 5.619451 3.028744 3.327183 4.060481 37 H 2.444679 6.689684 8.095908 5.282432 6.154315 38 H 4.431511 8.051092 9.368429 7.234357 8.165410 39 H 6.775447 9.895282 11.082029 9.497842 10.454988 40 H 7.123141 9.273322 8.913068 9.030844 9.981013 41 H 4.918537 7.250855 6.642390 6.581316 7.521476 42 H 5.267468 6.497751 2.223921 3.351864 3.512630 43 H 4.666294 6.967005 3.798554 2.601282 2.690454 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197791 6.630627 6.149574 0.000000 10 N 15.698821 14.237269 13.665023 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830940 15.431815 12 C 1.321305 2.197955 1.339576 7.200840 14.602667 13 C 3.608948 2.433211 1.453655 4.892263 12.323730 14 C 4.483190 2.890337 2.442518 3.774902 11.368320 15 C 4.964558 3.795855 3.315033 3.604256 10.971800 16 C 5.587183 4.289738 4.231785 4.024556 11.128570 17 C 6.168141 5.235856 5.155996 4.838900 11.391252 18 C 6.431882 5.899147 5.522103 5.126754 11.274918 19 C 5.688343 5.399738 4.754700 5.073122 11.463690 20 C 4.802531 4.315974 3.553868 4.522279 11.463092 21 C 5.792966 4.353256 3.768779 2.409296 9.945580 22 C 7.090660 5.402206 5.044669 1.299105 8.870257 23 C 9.187261 7.247410 7.169115 2.303202 7.766191 24 C 9.310067 7.570347 7.251765 1.377653 6.860295 25 C 10.641121 8.983556 8.579180 2.458622 5.385850 26 C 11.817304 10.044953 9.752071 3.743089 4.826389 27 C 13.052227 11.344989 10.983863 4.878467 3.505832 28 C 13.232858 11.694431 11.182840 5.072184 2.591206 29 C 12.202508 10.805761 10.184539 4.219951 3.506281 30 C 10.875394 9.433797 8.845834 2.835799 4.827455 31 C 14.591873 13.099007 12.550755 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589193 16.196244 33 H 2.149191 3.226975 2.128950 7.345693 14.520857 34 H 5.902462 4.280878 4.497689 4.101654 11.203213 35 H 7.463924 6.980641 6.605418 5.586008 11.055648 36 H 6.046470 4.896412 4.044287 2.566767 9.704620 37 H 10.040478 8.017376 8.055469 3.346273 7.734408 38 H 11.857228 9.960717 9.809702 4.102906 5.626906 39 H 13.960138 12.182617 11.890707 5.843229 3.488312 40 H 12.521692 11.278949 10.552426 4.848550 3.489127 41 H 10.100617 8.806559 8.111327 2.457410 5.644116 42 H 3.934462 3.309119 2.068724 4.954291 12.123460 43 H 4.151327 2.778072 2.083241 5.079195 12.380210 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070878 3.611973 1.516218 0.000000 15 C 4.720411 4.144177 2.695960 1.568029 0.000000 16 C 5.116123 5.057267 3.898164 2.589647 1.478376 17 C 5.834103 5.739314 4.984115 3.819860 2.449499 18 C 6.396807 5.871449 5.300931 4.368287 2.816578 19 C 5.874142 4.961425 4.502991 3.884631 2.437679 20 C 4.942291 3.921695 3.176061 2.672464 1.468741 21 C 5.500246 4.800075 2.594256 1.467357 1.580396 22 C 6.622996 6.176977 3.871094 2.617110 2.687367 23 C 8.502923 8.397721 6.064537 4.789384 4.902355 24 C 8.808754 8.382772 6.024635 4.833283 4.740761 25 C 10.211153 9.655184 7.301419 6.185114 5.972646 26 C 11.292215 10.882419 8.499445 7.339253 7.181318 27 C 12.584873 12.072713 9.697367 8.585149 8.354882 28 C 12.902895 12.175631 9.859341 8.844174 8.507539 29 C 11.977557 11.100242 8.855173 7.920855 7.522592 30 C 10.613631 9.797192 7.528511 6.552872 6.197464 31 C 14.299353 13.510942 11.215799 10.236608 9.862923 32 H 1.080589 3.137197 4.464567 4.892095 5.500280 33 H 3.150964 1.079889 2.879938 4.054626 4.431482 34 H 5.195470 5.483867 4.174848 2.766725 2.218489 35 H 7.452651 6.918516 6.345357 5.378025 3.813725 36 H 5.973169 4.902595 2.750843 2.174911 2.208852 37 H 9.268205 9.315226 7.001956 5.728533 5.882087 38 H 11.217594 11.003681 8.618663 7.404146 7.349972 39 H 13.432576 13.013955 10.621406 9.482138 9.287105 40 H 12.407873 11.373690 9.223816 8.393317 7.924212 41 H 9.942432 8.981342 6.797589 5.919205 5.502510 42 H 4.148715 2.668300 1.085132 2.174787 2.907815 43 H 3.892975 3.180756 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411875 1.446119 0.000000 19 C 2.772645 2.378497 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638987 3.743035 4.083669 3.662320 2.647694 22 C 3.118489 4.179488 4.711670 4.634065 3.879969 23 C 4.785091 5.670678 6.420037 6.697612 6.157698 24 C 4.861900 5.630183 6.080683 6.236807 5.774332 25 C 6.107094 6.701594 6.966563 7.141342 6.828145 26 C 7.154747 7.721278 8.096204 8.395737 8.118034 27 C 8.359715 8.824972 9.067377 9.361475 9.174346 28 C 8.657858 9.038240 9.058757 9.245184 9.130328 29 C 7.822352 8.191411 8.070516 8.128090 8.011217 30 C 6.520977 6.991107 6.966719 7.000741 6.782242 31 C 10.017316 10.325997 10.263188 10.451436 10.405885 32 H 5.663531 6.312491 7.000452 6.629567 5.798401 33 H 5.513530 6.102882 5.985981 4.898891 3.914072 34 H 1.081342 2.108008 3.394880 3.853821 3.427202 35 H 3.307634 2.181819 1.088659 2.160210 3.324107 36 H 3.477830 4.397211 4.403811 3.725950 2.718607 37 H 5.620949 6.456379 7.292875 7.671617 7.171157 38 H 7.189815 7.816924 8.373348 8.753888 8.426073 39 H 9.206782 9.664217 9.977332 10.338768 10.161076 40 H 8.326451 8.617436 8.319900 8.282387 8.231911 41 H 5.995483 6.455042 6.287757 6.172190 5.937166 42 H 4.304684 5.236433 5.258282 4.251746 2.951546 43 H 4.680524 5.870303 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615457 2.219634 1.365237 0.000000 25 C 4.864294 3.588323 2.539039 1.474582 0.000000 26 C 6.102829 4.727180 3.023613 2.507566 1.399438 27 C 7.283186 5.975516 4.405986 3.776835 2.419854 28 C 7.447347 6.306965 5.211361 4.269106 2.794645 29 C 6.478544 5.512641 4.953625 3.762260 2.420059 30 C 5.120047 4.128594 3.772887 2.484441 1.398630 31 C 8.822956 7.722896 6.621426 5.702775 4.228325 32 H 6.331459 7.342475 9.050903 9.478807 10.911656 33 H 5.010647 6.458454 8.786976 8.609233 9.786009 34 H 2.952323 3.073046 4.321923 4.696846 6.031522 35 H 4.930405 5.374480 6.848290 6.425957 7.132636 36 H 1.084756 2.125582 4.475313 3.907892 4.939810 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852665 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932083 6.144225 5.894670 4.629254 3.402385 41 H 4.457909 3.726152 4.039144 2.673909 2.143539 42 H 2.759940 4.148496 6.475199 6.207041 7.351460 43 H 3.058114 4.073787 6.035791 6.087859 7.361732 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716904 2.452468 1.433680 2.452534 3.717610 32 H 11.926116 13.247650 13.643672 12.776294 11.401877 33 H 11.074103 12.194452 12.175036 11.023324 9.775576 34 H 6.936822 8.213790 8.682418 7.986590 6.666471 35 H 8.197649 9.056047 8.980316 8.024244 7.046432 36 H 6.270718 7.329778 7.304849 6.205656 4.916495 37 H 2.911655 4.247229 5.289109 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402940 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631954 9.740312 9.747666 8.640848 7.374811 43 H 8.487849 9.693734 9.917549 8.980679 7.666773 31 32 33 34 35 31 C 0.000000 32 H 15.054339 0.000000 33 H 13.461828 4.166409 0.000000 34 H 10.072697 5.610061 6.085714 0.000000 35 H 10.099088 8.022432 6.978592 4.187793 0.000000 36 H 8.618921 6.900817 4.882185 3.961366 5.185150 37 H 6.628382 9.737052 9.759605 5.032179 7.665975 38 H 4.579107 11.772853 11.295698 6.812271 8.525480 39 H 2.673612 14.052483 13.176720 8.981252 9.940936 40 H 2.673770 13.255148 11.196355 8.609903 8.218158 41 H 4.593537 10.782901 8.885337 6.287587 6.417359 42 H 11.050208 5.198670 2.576495 4.789660 6.249065 43 H 11.273005 4.796780 3.545914 4.768875 7.314007 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634077 2.243045 0.000000 39 H 8.333352 4.693582 2.450805 0.000000 40 H 6.514259 6.336645 4.950920 4.297965 0.000000 41 H 4.097783 4.789959 4.289936 4.949507 2.475359 42 H 2.495235 7.476679 8.882300 10.717239 8.887355 43 H 3.194522 6.906370 8.551597 10.578304 9.394890 41 42 43 41 H 0.000000 42 H 6.536326 0.000000 43 H 7.010427 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202198 0.0637653 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4155865915 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000019 -0.000005 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3249. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1204 249. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2333 1819. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001054 0.000000104 -0.000000573 2 9 0.000000634 0.000001921 -0.000000493 3 9 0.000001593 -0.000000012 0.000000606 4 8 -0.000000341 -0.000000046 -0.000000183 5 1 -0.000000439 0.000000030 -0.000000296 6 7 0.000000954 -0.000000135 0.000000553 7 7 -0.000000036 -0.000000144 0.000000121 8 7 0.000000430 -0.000000450 0.000000484 9 7 -0.000000164 -0.000000232 0.000000012 10 7 -0.000000548 -0.000000631 -0.000000126 11 6 0.000000450 0.000000150 0.000000161 12 6 0.000000853 -0.000000436 0.000000355 13 6 0.000000181 -0.000000696 0.000000327 14 6 0.000000095 0.000000040 0.000000188 15 6 0.000000335 -0.000000046 0.000000187 16 6 0.000000335 0.000000963 -0.000000205 17 6 0.000000878 0.000001316 -0.000000178 18 6 0.000001316 0.000001337 0.000000083 19 6 0.000001261 0.000000869 0.000000346 20 6 0.000001048 0.000000200 0.000000635 21 6 0.000000078 -0.000000200 0.000000089 22 6 -0.000000410 -0.000000215 -0.000000134 23 6 -0.000001192 0.000000076 -0.000000695 24 6 -0.000000717 -0.000000100 -0.000000264 25 6 -0.000000729 -0.000000195 -0.000000293 26 6 -0.000001242 -0.000000092 -0.000000488 27 6 -0.000001116 0.000000085 -0.000000354 28 6 -0.000000705 -0.000000333 0.000000044 29 6 -0.000000351 -0.000000673 0.000000339 30 6 -0.000000230 -0.000000418 0.000000080 31 6 -0.000000646 -0.000000635 -0.000000444 32 1 0.000000216 0.000000300 -0.000000019 33 1 0.000001241 -0.000000648 0.000000870 34 1 -0.000000098 0.000001015 -0.000000443 35 1 0.000001577 0.000001527 0.000000056 36 1 0.000000347 -0.000000532 0.000000422 37 1 -0.000001558 0.000000159 -0.000000791 38 1 -0.000001575 0.000000007 -0.000000786 39 1 -0.000001506 -0.000000115 -0.000000699 40 1 0.000000189 -0.000000717 0.000000338 41 1 0.000000151 -0.000000513 0.000000203 42 1 0.000000595 -0.000000829 0.000000632 43 1 -0.000000102 -0.000001058 0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001921 RMS 0.000000661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000437 RMS 0.000000096 Search for a local minimum. Step number 62 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 62 DE= -4.41D-11 DEPred=-5.84D-12 R= 7.55D+00 Trust test= 7.55D+00 RLast= 8.77D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00026 0.00203 0.00296 0.00471 0.00942 Eigenvalues --- 0.01190 0.01506 0.01539 0.01568 0.01822 Eigenvalues --- 0.01865 0.01936 0.01995 0.02038 0.02111 Eigenvalues --- 0.02128 0.02153 0.02171 0.02186 0.02215 Eigenvalues --- 0.02224 0.02235 0.02258 0.02275 0.02415 Eigenvalues --- 0.02447 0.02533 0.02555 0.02601 0.02679 Eigenvalues --- 0.02828 0.03539 0.04137 0.05300 0.05614 Eigenvalues --- 0.05730 0.05870 0.06576 0.06657 0.07536 Eigenvalues --- 0.07720 0.08460 0.09170 0.10113 0.12483 Eigenvalues --- 0.13024 0.14467 0.15687 0.15885 0.15945 Eigenvalues --- 0.15998 0.16004 0.16008 0.16020 0.16136 Eigenvalues --- 0.16555 0.17767 0.19711 0.20628 0.21330 Eigenvalues --- 0.21990 0.22382 0.22907 0.23011 0.23988 Eigenvalues --- 0.24181 0.24305 0.24430 0.24636 0.24991 Eigenvalues --- 0.25162 0.25852 0.26138 0.27048 0.28052 Eigenvalues --- 0.29299 0.29877 0.30808 0.31947 0.32385 Eigenvalues --- 0.33215 0.34198 0.34448 0.35018 0.35087 Eigenvalues --- 0.35294 0.35352 0.35393 0.35464 0.35480 Eigenvalues --- 0.35498 0.35627 0.35751 0.35807 0.35927 Eigenvalues --- 0.36001 0.36235 0.36823 0.40614 0.42275 Eigenvalues --- 0.42755 0.43299 0.44094 0.46046 0.46465 Eigenvalues --- 0.46932 0.48095 0.48317 0.49482 0.49740 Eigenvalues --- 0.51072 0.51737 0.52005 0.53030 0.53916 Eigenvalues --- 0.54617 0.56423 0.57160 0.59111 0.60660 Eigenvalues --- 0.65007 0.67591 1.34049 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-1.88021980D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.88584 0.11416 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 -0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 -0.00000 -0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 0.00000 0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 -0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 -0.00000 -0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 -0.00000 -0.00000 0.00000 0.00000 2.18741 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 0.00000 -0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96314 -0.00000 -0.00000 0.00000 0.00000 2.96315 R22 2.77290 -0.00000 0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 -0.00000 0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 0.00000 0.00000 -0.00000 -0.00000 2.77552 R25 2.98652 0.00000 -0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 -0.00000 -0.00000 0.00000 0.00000 2.54025 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 -0.00000 0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 -0.00000 -0.00000 0.00000 0.00000 2.54930 R30 2.05727 -0.00000 -0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 0.00000 0.00000 0.00000 0.00000 2.51989 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57993 R35 2.04002 0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64456 0.00000 -0.00000 0.00000 0.00000 2.64456 R38 2.64303 -0.00000 -0.00000 0.00000 0.00000 2.64303 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 -0.00000 -0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 -0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 -0.00000 -0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 0.00000 0.00000 -0.00000 0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55365 -0.00000 -0.00000 0.00000 0.00000 1.55365 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 -0.00000 -0.00000 0.00000 0.00000 1.79679 A4 1.79617 -0.00000 -0.00000 -0.00000 -0.00000 1.79617 A5 1.90787 -0.00000 -0.00000 -0.00000 -0.00000 1.90787 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 -0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 -0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 0.00000 0.00000 0.00000 0.00000 1.99788 A10 2.15941 -0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 0.00000 0.00000 -0.00000 -0.00000 1.93104 A16 1.88966 -0.00000 0.00000 0.00000 0.00000 1.88966 A17 1.90191 -0.00000 -0.00000 -0.00000 -0.00000 1.90191 A18 1.96153 -0.00000 -0.00000 0.00000 0.00000 1.96153 A19 1.87388 -0.00000 -0.00000 -0.00000 -0.00000 1.87388 A20 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A21 1.97115 -0.00000 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2.12018 0.00000 0.00000 0.00000 0.00000 2.12018 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07434 -0.00000 -0.00000 -0.00000 -0.00000 2.07434 A61 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A62 2.10157 -0.00000 -0.00000 -0.00000 -0.00000 2.10157 A63 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A64 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 -0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09413 -0.00000 -0.00000 -0.00000 -0.00000 2.09413 A67 2.09400 0.00000 -0.00000 0.00000 0.00000 2.09400 A68 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.09369 -0.00000 -0.00000 -0.00000 -0.00000 2.09369 A72 2.09932 -0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07645 -0.00000 -0.00000 -0.00000 -0.00000 2.07645 A75 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A76 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00920 0.00000 0.00000 0.00000 0.00000 0.00920 D2 3.12517 -0.00000 0.00000 0.00000 0.00000 3.12517 D3 -0.00783 -0.00000 -0.00000 -0.00000 -0.00000 -0.00783 D4 3.14005 0.00000 0.00000 0.00000 0.00000 3.14006 D5 -0.81324 -0.00000 -0.00000 -0.00000 -0.00001 -0.81324 D6 1.73351 -0.00000 -0.00000 -0.00000 -0.00001 1.73350 D7 2.95450 0.00000 -0.00000 -0.00001 -0.00001 2.95449 D8 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D10 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D11 -3.13188 -0.00000 -0.00000 -0.00000 -0.00000 -3.13188 D12 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D13 3.12649 0.00000 0.00000 -0.00000 -0.00000 3.12649 D14 0.00525 -0.00000 -0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00505 -0.00000 -0.00000 -0.00000 -0.00000 -0.00506 D17 3.13461 -0.00000 0.00000 0.00000 0.00000 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D36 -0.92345 -0.00000 0.00000 0.00000 0.00000 -0.92345 D37 2.85992 -0.00000 0.00000 0.00000 0.00000 2.85992 D38 1.55136 -0.00000 0.00000 0.00000 0.00000 1.55136 D39 -0.03813 -0.00000 -0.00000 -0.00001 -0.00001 -0.03814 D40 -2.56368 0.00000 -0.00000 -0.00000 -0.00000 -2.56369 D41 2.45033 -0.00000 -0.00000 -0.00001 -0.00001 2.45032 D42 -0.07522 0.00000 -0.00000 -0.00000 -0.00001 -0.07523 D43 0.10052 -0.00000 0.00000 0.00001 0.00001 0.10053 D44 2.67384 -0.00000 -0.00000 0.00000 0.00000 2.67384 D45 -2.36175 0.00000 0.00000 0.00001 0.00001 -2.36174 D46 0.21157 -0.00000 0.00000 -0.00000 -0.00000 0.21157 D47 -2.85263 0.00000 0.00000 0.00001 0.00001 -2.85262 D48 0.30340 0.00000 0.00000 0.00001 0.00001 0.30341 D49 -0.25728 0.00000 0.00000 0.00001 0.00001 -0.25728 D50 2.89876 -0.00000 -0.00000 0.00000 0.00000 2.89876 D51 2.32185 0.00000 0.00000 0.00001 0.00001 2.32186 D52 -0.80530 -0.00000 -0.00000 0.00001 0.00001 -0.80529 D53 0.03046 -0.00000 -0.00000 -0.00001 -0.00001 0.03045 D54 3.04217 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2.69625 0.00000 0.00000 0.00000 0.00000 2.69625 D73 2.76717 -0.00000 -0.00000 0.00000 0.00000 2.76717 D74 -0.24004 -0.00000 -0.00000 0.00000 0.00000 -0.24004 D75 -0.09098 -0.00000 -0.00000 -0.00005 -0.00005 -0.09103 D76 3.02350 -0.00000 -0.00000 -0.00005 -0.00005 3.02345 D77 1.24803 -0.00000 -0.00000 -0.00004 -0.00005 1.24799 D78 -1.92067 -0.00000 -0.00000 -0.00004 -0.00005 -1.92072 D79 -2.68760 -0.00000 -0.00000 -0.00004 -0.00005 -2.68764 D80 0.42688 -0.00000 -0.00000 -0.00004 -0.00004 0.42684 D81 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D82 -3.13558 0.00000 0.00000 0.00001 0.00001 -3.13557 D83 3.13995 -0.00000 -0.00000 -0.00000 -0.00000 3.13995 D84 -0.00095 0.00000 -0.00000 0.00000 0.00000 -0.00095 D85 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D86 -0.00061 -0.00000 -0.00000 -0.00001 -0.00001 -0.00062 D87 -0.00132 -0.00000 -0.00000 -0.00001 -0.00001 -0.00133 D88 3.14026 -0.00000 -0.00000 -0.00001 -0.00001 3.14025 D89 -3.14151 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D90 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D91 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D92 -3.14136 0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D93 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D94 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D95 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D96 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D100 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D104 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 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 0.000254 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-5.307977D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733224 5.276126 7.319199 2 9 0 -1.124129 7.878237 3.771770 3 9 0 3.834222 9.718512 3.961287 4 8 0 3.139179 5.677389 4.877629 5 1 0 3.376300 5.429703 3.957934 6 7 0 5.318383 7.406731 0.969503 7 7 0 4.494932 6.002095 2.518954 8 7 0 4.996983 7.113157 3.110087 9 7 0 2.017010 7.547532 8.471827 10 7 0 -0.448278 9.374262 15.437651 11 6 0 4.708003 6.228372 1.237051 12 6 0 5.478146 7.936539 2.169348 13 6 0 4.934099 7.260043 4.554934 14 6 0 3.530492 6.987249 5.059303 15 6 0 2.380831 8.044485 4.920562 16 6 0 1.044645 7.520196 4.566551 17 6 0 0.090930 8.347707 4.105420 18 6 0 0.283506 9.778231 4.193603 19 6 0 1.558962 10.217519 4.182496 20 6 0 2.589598 9.395833 4.384394 21 6 0 3.039683 7.615093 6.291396 22 6 0 2.290597 6.927861 7.363300 23 6 0 1.090197 5.482072 8.895657 24 6 0 1.333282 6.743653 9.357389 25 6 0 0.942626 7.293551 10.668646 26 6 0 0.246454 6.522515 11.606343 27 6 0 -0.113405 7.052218 12.832496 28 6 0 0.221035 8.374220 13.142812 29 6 0 0.916218 9.154747 12.215235 30 6 0 1.270948 8.614284 10.991189 31 6 0 -0.149388 8.927588 14.412462 32 1 0 4.413065 5.519286 0.476865 33 1 0 5.925042 8.892388 2.399122 34 1 0 0.837730 6.466629 4.694940 35 1 0 -0.579366 10.398463 4.430123 36 1 0 3.646748 8.420264 6.691231 37 1 0 0.580686 4.667203 9.387369 38 1 0 -0.020586 5.496318 11.382937 39 1 0 -0.652507 6.446819 13.551732 40 1 0 1.175249 10.179275 12.456020 41 1 0 1.809377 9.212508 10.267266 42 1 0 5.278826 8.256622 4.810872 43 1 0 5.595449 6.522507 5.016095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245922 0.000000 3 F 5.951853 5.292236 0.000000 4 O 2.845872 4.923662 4.201600 0.000000 5 H 3.744515 5.126776 4.313187 0.981536 0.000000 6 N 7.596807 7.041376 4.061753 4.797186 4.075665 7 N 5.585376 6.055023 4.040869 2.739863 1.910401 8 N 5.634131 6.204126 2.977320 2.938889 2.485855 9 N 2.562883 5.662742 5.325446 4.204160 5.167988 10 N 9.352161 11.780816 12.254192 11.749501 12.726776 11 C 6.837296 6.569674 4.512875 4.002324 3.132812 12 C 6.900956 6.794202 3.014790 4.231939 3.728407 13 C 4.671476 6.139839 2.757937 2.414676 2.476548 14 C 3.356374 4.910916 2.959340 1.379081 1.913828 15 C 3.719767 3.692168 2.415558 2.485976 2.958833 16 C 3.617604 2.337402 3.602870 2.807095 3.190171 17 C 4.739210 1.344653 3.988999 4.125376 4.396607 18 C 5.669213 2.401948 3.558809 5.043775 5.341405 19 C 5.855479 3.583282 2.339818 4.857271 5.126044 20 C 5.130150 4.058345 1.353599 3.791061 4.065827 21 C 2.869491 4.873919 3.238066 2.400695 3.214698 22 C 1.743800 5.046053 4.663068 2.909009 3.875531 23 C 1.714968 6.074460 7.058690 4.514535 5.441518 24 C 2.543188 6.206874 6.649993 4.946356 5.920684 25 C 3.989215 7.223588 7.696130 6.400992 7.377692 26 C 4.705695 8.068271 9.029582 7.372767 8.335966 27 C 6.079554 9.154268 10.069321 8.703412 9.673078 28 C 6.767523 9.480079 9.958044 9.170699 10.148293 29 C 6.299394 8.779782 8.772698 8.418672 9.386744 30 C 4.984025 7.641869 7.563677 7.035003 8.002546 31 C 8.197058 10.736646 11.212571 10.596769 11.574231 32 H 7.352429 6.861600 5.487236 4.584157 3.633283 33 H 7.406473 7.252825 2.737584 4.923438 4.573419 34 H 3.017605 2.587232 4.482405 2.439866 2.839495 35 H 6.319269 2.661152 4.490200 6.026307 6.368582 36 H 3.733834 5.619458 3.028728 3.327182 4.060481 37 H 2.444679 6.689699 8.095899 5.282435 6.154317 38 H 4.431512 8.051162 9.368423 7.234358 8.165411 39 H 6.775448 9.895404 11.082028 9.497841 10.454988 40 H 7.123141 9.273517 8.913076 9.030837 9.981008 41 H 4.918536 7.251013 6.642394 6.581309 7.521471 42 H 5.267482 6.497749 2.223915 3.351864 3.512631 43 H 4.666319 6.966998 3.798551 2.601280 2.690454 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197789 6.630624 6.149567 0.000000 10 N 15.698816 14.237259 13.665002 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431814 12 C 1.321305 2.197955 1.339577 7.200835 14.602650 13 C 3.608948 2.433211 1.453655 4.892249 12.323693 14 C 4.483189 2.890337 2.442518 3.774899 11.368313 15 C 4.964555 3.795853 3.315033 3.604277 10.971842 16 C 5.587169 4.289728 4.231778 4.024602 11.128665 17 C 6.168118 5.235838 5.155983 4.838964 11.391400 18 C 6.431860 5.899132 5.522092 5.126817 11.275075 19 C 5.688330 5.399731 4.754695 5.073164 11.463795 20 C 4.802528 4.315973 3.553868 4.522298 11.463143 21 C 5.792964 4.353256 3.768779 2.409295 9.945578 22 C 7.090658 5.402205 5.044668 1.299105 8.870257 23 C 9.187262 7.247413 7.169117 2.303202 7.766191 24 C 9.310066 7.570346 7.251760 1.377653 6.860294 25 C 10.641119 8.983552 8.579170 2.458622 5.385850 26 C 11.817303 10.044951 9.752064 3.743090 4.826389 27 C 13.052226 11.344985 10.983852 4.878467 3.505832 28 C 13.232854 11.694423 11.182823 5.072183 2.591206 29 C 12.202503 10.805752 10.184520 4.219951 3.506280 30 C 10.875390 9.433789 8.845818 2.835799 4.827455 31 C 14.591869 13.098998 12.550736 6.472169 1.157526 32 H 2.150522 2.099984 3.132929 8.589195 16.196252 33 H 2.149191 3.226975 2.128950 7.345685 14.520834 34 H 5.902451 4.280869 4.497682 4.101698 11.203302 35 H 7.463900 6.980625 6.605407 5.586085 11.055851 36 H 6.046468 4.896412 4.044287 2.566754 9.704597 37 H 10.040480 8.017380 8.055472 3.346273 7.734409 38 H 11.857229 9.960718 9.809700 4.102906 5.626906 39 H 13.960137 12.182615 11.890698 5.843229 3.488312 40 H 12.521686 11.278937 10.552403 4.848549 3.489126 41 H 10.100611 8.806549 8.111308 2.457409 5.644116 42 H 3.934462 3.309119 2.068724 4.954275 12.123418 43 H 4.151328 2.778071 2.083241 5.079171 12.380143 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070877 3.611972 1.516218 0.000000 15 C 4.720408 4.144175 2.695961 1.568030 0.000000 16 C 5.116109 5.057257 3.898161 2.589647 1.478376 17 C 5.834080 5.739296 4.984110 3.819859 2.449499 18 C 6.396786 5.871432 5.300929 4.368288 2.816579 19 C 5.874130 4.961415 4.502991 3.884632 2.437681 20 C 4.942289 3.921693 3.176062 2.672463 1.468741 21 C 5.500245 4.800074 2.594257 1.467356 1.580395 22 C 6.622995 6.176976 3.871093 2.617110 2.687370 23 C 8.502925 8.397722 6.064539 4.789385 4.902355 24 C 8.808754 8.382768 6.024625 4.833282 4.740776 25 C 10.211153 9.655176 7.301400 6.185111 5.972671 26 C 11.292217 10.882413 8.499430 7.339251 7.181339 27 C 12.584874 12.072704 9.697345 8.585146 8.354909 28 C 12.902895 12.175618 9.859310 8.844168 8.507576 29 C 11.977555 11.100227 8.855138 7.920848 7.522634 30 C 10.613630 9.797180 7.528480 6.552866 6.197502 31 C 14.299352 13.510926 11.215765 10.236601 9.862963 32 H 1.080589 3.137197 4.464567 4.892094 5.500276 33 H 3.150964 1.079889 2.879938 4.054625 4.431481 34 H 5.195458 5.483859 4.174847 2.766726 2.218490 35 H 7.452627 6.918499 6.345357 5.378028 3.813727 36 H 5.973168 4.902594 2.750845 2.174910 2.208852 37 H 9.268208 9.315229 7.001960 5.728536 5.882085 38 H 11.217596 11.003679 8.618657 7.404146 7.349983 39 H 13.432578 13.013947 10.621387 9.482135 9.287130 40 H 12.407871 11.373672 9.223775 8.393308 7.924260 41 H 9.942429 8.981327 6.797554 5.919197 5.502552 42 H 4.148715 2.668301 1.085132 2.174787 2.907819 43 H 3.892975 3.180757 1.092709 2.117049 3.557992 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772647 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333470 0.000000 21 C 2.638990 3.743041 4.083676 3.662324 2.647691 22 C 3.118503 4.179506 4.711688 4.634075 3.879970 23 C 4.785100 5.670694 6.420051 6.697618 6.157696 24 C 4.861940 5.630240 6.080739 6.236842 5.774346 25 C 6.107154 6.701683 6.966653 7.141400 6.828171 26 C 7.154798 7.721357 8.096281 8.395786 8.118055 27 C 8.359780 8.825072 9.067478 9.361540 9.174376 28 C 8.657941 9.038367 9.058891 9.245272 9.130371 29 C 7.822443 8.191551 8.070665 8.128191 8.011266 30 C 6.521059 6.991232 6.966850 7.000830 6.782286 31 C 10.017406 10.326137 10.263336 10.451534 10.405933 32 H 5.663516 6.312465 7.000429 6.629555 5.798398 33 H 5.513522 6.102867 5.985967 4.898882 3.914070 34 H 1.081342 2.108008 3.394880 3.853823 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477834 4.397218 4.403819 3.725954 2.718603 37 H 5.620953 6.456388 7.292882 7.671618 7.171152 38 H 7.189848 7.816975 8.373397 8.753917 8.426083 39 H 9.206842 9.664309 9.977425 10.338827 10.161103 40 H 8.326553 8.617593 8.320072 8.282506 8.231969 41 H 5.995572 6.455175 6.287902 6.172291 5.937216 42 H 4.304684 5.236432 5.258283 4.251748 2.951548 43 H 4.680522 5.870299 6.284343 5.535452 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615456 2.219634 1.365238 0.000000 25 C 4.864293 3.588323 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447345 6.306965 5.211361 4.269106 2.794645 29 C 6.478542 5.512641 4.953626 3.762260 2.420059 30 C 5.120045 4.128594 3.772887 2.484441 1.398630 31 C 8.822954 7.722895 6.621426 5.702775 4.228325 32 H 6.331457 7.342474 9.050905 9.478810 10.911661 33 H 5.010646 6.458453 8.786976 8.609227 9.785998 34 H 2.952328 3.073061 4.321935 4.696887 6.031581 35 H 4.930416 5.374504 6.848309 6.426026 7.132749 36 H 1.084756 2.125579 4.475312 3.907883 4.939796 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869495 5.064266 4.650159 3.401998 40 H 6.932080 6.144225 5.894670 4.629254 3.402385 41 H 4.457906 3.726151 4.039144 2.673909 2.143539 42 H 2.759941 4.148495 6.475200 6.207029 7.351439 43 H 3.058116 4.073785 6.035793 6.087840 7.361698 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452467 1.433680 2.452534 3.717609 32 H 11.926121 13.247657 13.643678 12.776299 11.401882 33 H 11.074094 12.194439 12.175018 11.023303 9.775558 34 H 6.936874 8.213854 8.682497 7.986675 6.666547 35 H 8.197748 9.056177 8.980487 8.024435 7.046598 36 H 6.270707 7.329764 7.304829 6.205633 4.916473 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631936 9.740288 9.747631 8.640808 7.374777 43 H 8.487821 9.693695 9.917494 8.980618 7.666719 31 32 33 34 35 31 C 0.000000 32 H 15.054346 0.000000 33 H 13.461807 4.166409 0.000000 34 H 10.072782 5.610047 6.085707 0.000000 35 H 10.099279 8.022405 6.978578 4.187793 0.000000 36 H 8.618899 6.900815 4.882184 3.961370 5.185164 37 H 6.628382 9.737055 9.759606 5.032186 7.665986 38 H 4.579107 11.772858 11.295694 6.812306 8.525543 39 H 2.673611 14.052490 13.176709 8.981312 9.941055 40 H 2.673770 13.255154 11.196330 8.609996 8.218379 41 H 4.593537 10.782904 8.885317 6.287668 6.417540 42 H 11.050169 5.198669 2.576495 4.789661 6.249070 43 H 11.272944 4.796779 3.545915 4.768873 7.314010 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634071 2.243046 0.000000 39 H 8.333340 4.693583 2.450806 0.000000 40 H 6.514232 6.336645 4.950920 4.297964 0.000000 41 H 4.097757 4.789958 4.289936 4.949507 2.475359 42 H 2.495237 7.476682 8.882291 10.717217 8.887308 43 H 3.194526 6.906376 8.551584 10.578269 9.394818 41 42 43 41 H 0.000000 42 H 6.536286 0.000000 43 H 7.010367 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202174 0.0637649 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4140497687 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000036 0.000015 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1998. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1757 1262. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1136. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1934 34. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001009 0.000000037 -0.000000507 2 9 0.000000684 0.000001919 -0.000000424 3 9 0.000001029 -0.000000188 0.000000770 4 8 -0.000000451 -0.000000062 -0.000000280 5 1 -0.000000393 0.000000072 -0.000000173 6 7 0.000000856 -0.000000112 0.000000320 7 7 0.000000129 -0.000000007 0.000000083 8 7 0.000000325 -0.000000418 0.000000313 9 7 -0.000000360 -0.000000250 -0.000000072 10 7 -0.000000604 -0.000000744 -0.000000468 11 6 0.000000323 0.000000029 0.000000246 12 6 0.000000961 -0.000000566 0.000000785 13 6 0.000000239 -0.000000684 0.000000394 14 6 -0.000000027 -0.000000196 0.000000020 15 6 0.000000751 0.000000527 0.000000032 16 6 0.000000274 0.000000903 -0.000000201 17 6 0.000000572 0.000001381 -0.000000260 18 6 0.000001402 0.000001240 0.000000115 19 6 0.000001731 0.000000530 0.000000477 20 6 0.000001192 0.000000579 0.000000175 21 6 0.000000127 -0.000000290 0.000000362 22 6 -0.000000249 -0.000000122 -0.000000046 23 6 -0.000001052 0.000000088 -0.000000551 24 6 -0.000000767 -0.000000132 -0.000000304 25 6 -0.000000692 -0.000000196 -0.000000236 26 6 -0.000001129 -0.000000111 -0.000000532 27 6 -0.000001122 -0.000000146 -0.000000456 28 6 -0.000000745 -0.000000457 -0.000000130 29 6 -0.000000263 -0.000000511 0.000000112 30 6 -0.000000262 -0.000000496 0.000000022 31 6 -0.000000694 -0.000000302 0.000000266 32 1 0.000000187 0.000000349 -0.000000074 33 1 0.000001232 -0.000000614 0.000000830 34 1 -0.000000115 0.000000845 -0.000000430 35 1 0.000001491 0.000001638 0.000000161 36 1 0.000000348 -0.000000523 0.000000381 37 1 -0.000001580 0.000000154 -0.000000823 38 1 -0.000001548 0.000000001 -0.000000751 39 1 -0.000001519 -0.000000140 -0.000000664 40 1 0.000000117 -0.000000653 0.000000320 41 1 0.000000105 -0.000000485 0.000000232 42 1 0.000000594 -0.000000854 0.000000623 43 1 -0.000000088 -0.000001031 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001919 RMS 0.000000657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000422 RMS 0.000000073 Search for a local minimum. Step number 63 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 63 DE= 6.05D-11 DEPred=-5.31D-11 R=-1.14D+00 Trust test=-1.14D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00030 0.00132 0.00216 0.00397 0.00906 Eigenvalues --- 0.01244 0.01533 0.01556 0.01590 0.01821 Eigenvalues --- 0.01859 0.01938 0.01983 0.02017 0.02105 Eigenvalues --- 0.02121 0.02153 0.02170 0.02192 0.02217 Eigenvalues --- 0.02225 0.02235 0.02249 0.02275 0.02409 Eigenvalues --- 0.02447 0.02532 0.02560 0.02600 0.02700 Eigenvalues --- 0.02820 0.03648 0.04091 0.05280 0.05614 Eigenvalues --- 0.05760 0.05894 0.06556 0.06642 0.07537 Eigenvalues --- 0.07830 0.08520 0.09199 0.10161 0.12559 Eigenvalues --- 0.13185 0.14368 0.15698 0.15884 0.15944 Eigenvalues --- 0.15994 0.16003 0.16013 0.16023 0.16132 Eigenvalues --- 0.16575 0.17753 0.19677 0.20577 0.21266 Eigenvalues --- 0.21998 0.22382 0.22899 0.22982 0.23980 Eigenvalues --- 0.24145 0.24314 0.24414 0.24636 0.25000 Eigenvalues --- 0.25169 0.25888 0.26132 0.27118 0.28054 Eigenvalues --- 0.29373 0.29820 0.30773 0.31879 0.32415 Eigenvalues --- 0.33216 0.34203 0.34447 0.35016 0.35127 Eigenvalues --- 0.35292 0.35353 0.35400 0.35460 0.35482 Eigenvalues --- 0.35499 0.35619 0.35757 0.35822 0.35928 Eigenvalues --- 0.36003 0.36231 0.36870 0.40615 0.42264 Eigenvalues --- 0.42761 0.43887 0.44212 0.46051 0.46431 Eigenvalues --- 0.46943 0.48100 0.48313 0.49515 0.49889 Eigenvalues --- 0.51171 0.51720 0.51955 0.52931 0.53731 Eigenvalues --- 0.54708 0.56507 0.57112 0.59078 0.60681 Eigenvalues --- 0.65019 0.67805 1.35638 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.02589135D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56118 0.43882 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001680 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 -0.00000 0.00000 3.29530 R2 3.24082 -0.00000 -0.00000 0.00000 -0.00000 3.24082 R3 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 -0.00000 -0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 -0.00000 -0.00000 0.00000 -0.00000 1.85483 R6 2.60609 0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 0.00000 0.00000 -0.00000 0.00000 2.49691 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 -0.00000 0.00000 -0.00000 2.53143 R12 2.74701 -0.00000 0.00000 -0.00000 0.00000 2.74701 R13 2.45495 -0.00000 -0.00000 0.00000 -0.00000 2.45495 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 -0.00000 -0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96315 0.00000 -0.00000 -0.00000 -0.00000 2.96315 R22 2.77290 0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 -0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98651 0.00000 0.00000 -0.00000 0.00000 2.98651 R26 2.54025 0.00000 -0.00000 0.00000 -0.00000 2.54025 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 -0.00000 -0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 0.00000 0.00000 0.00000 0.00000 2.05727 R31 2.51989 -0.00000 -0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 0.00000 0.00000 -0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57993 -0.00000 -0.00000 0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64456 -0.00000 -0.00000 0.00000 -0.00000 2.64456 R38 2.64303 -0.00000 -0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 0.00000 0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 0.00000 -0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55365 -0.00000 -0.00000 -0.00000 -0.00000 1.55365 A2 1.86980 0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 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2.12018 A59 2.08866 0.00000 0.00000 -0.00000 0.00000 2.08866 A60 2.07434 -0.00000 0.00000 -0.00000 -0.00000 2.07434 A61 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A62 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A63 2.07288 -0.00000 -0.00000 0.00000 0.00000 2.07288 A64 2.09030 0.00000 -0.00000 0.00000 0.00000 2.09030 A65 2.09876 -0.00000 -0.00000 -0.00000 -0.00000 2.09876 A66 2.09413 -0.00000 0.00000 -0.00000 0.00000 2.09413 A67 2.09400 -0.00000 -0.00000 -0.00000 -0.00000 2.09400 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09528 0.00000 -0.00000 0.00000 0.00000 2.09528 A70 2.09017 0.00000 -0.00000 0.00000 0.00000 2.09017 A71 2.09369 -0.00000 0.00000 -0.00000 0.00000 2.09369 A72 2.09932 -0.00000 -0.00000 -0.00000 -0.00000 2.09932 A73 2.10883 0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07645 -0.00000 0.00000 -0.00000 0.00000 2.07645 A75 2.09790 0.00000 -0.00000 0.00000 -0.00000 2.09790 A76 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 A77 3.14184 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-0.92345 D37 2.85992 0.00000 -0.00000 0.00000 -0.00000 2.85992 D38 1.55136 0.00000 -0.00000 0.00000 -0.00000 1.55136 D39 -0.03814 0.00000 0.00000 -0.00000 0.00000 -0.03814 D40 -2.56369 -0.00000 0.00000 -0.00000 0.00000 -2.56369 D41 2.45032 -0.00000 0.00000 -0.00000 0.00000 2.45032 D42 -0.07523 -0.00000 0.00000 -0.00000 0.00000 -0.07523 D43 0.10053 0.00000 -0.00000 0.00000 -0.00000 0.10053 D44 2.67384 0.00000 -0.00000 0.00000 0.00000 2.67384 D45 -2.36174 0.00000 -0.00000 0.00000 -0.00000 -2.36174 D46 0.21157 0.00000 0.00000 0.00000 0.00000 0.21157 D47 -2.85262 -0.00000 -0.00000 0.00000 -0.00000 -2.85263 D48 0.30341 -0.00000 -0.00000 0.00000 -0.00000 0.30341 D49 -0.25728 -0.00000 -0.00000 0.00000 -0.00000 -0.25728 D50 2.89876 0.00000 -0.00000 -0.00000 -0.00000 2.89876 D51 2.32186 -0.00000 -0.00000 0.00000 -0.00000 2.32186 D52 -0.80529 -0.00000 -0.00000 -0.00000 -0.00000 -0.80529 D53 0.03045 -0.00000 0.00000 -0.00000 0.00000 0.03046 D54 3.04216 0.00000 0.00000 -0.00000 0.00000 3.04216 D55 -2.52106 -0.00000 0.00000 -0.00000 0.00000 -2.52106 D56 0.49064 0.00000 0.00000 0.00000 0.00000 0.49064 D57 1.19108 0.00000 0.00001 -0.00000 0.00000 1.19108 D58 -2.08040 0.00000 0.00001 -0.00000 0.00000 -2.08040 D59 -0.21496 0.00000 0.00000 0.00000 0.00000 -0.21496 D60 -2.56676 0.00000 0.00000 -0.00000 0.00000 -2.56676 D61 2.31334 0.00000 -0.00000 0.00000 0.00000 2.31334 D62 -0.03847 0.00000 -0.00000 0.00000 0.00000 -0.03847 D63 3.13311 0.00000 0.00000 -0.00000 0.00000 3.13311 D64 -0.20402 0.00000 0.00000 -0.00000 0.00000 -0.20402 D65 -0.02306 0.00000 -0.00000 0.00000 0.00000 -0.02306 D66 2.92299 -0.00000 -0.00000 0.00000 -0.00000 2.92299 D67 -2.84909 -0.00000 0.00000 0.00000 0.00000 -2.84909 D68 0.46851 0.00000 0.00000 0.00000 0.00000 0.46852 D69 0.48412 0.00000 0.00000 0.00000 0.00000 0.48412 D70 -2.48147 0.00000 0.00000 0.00000 0.00000 -2.48146 D71 -0.25695 -0.00000 -0.00000 0.00000 -0.00000 -0.25695 D72 2.69625 -0.00000 -0.00000 -0.00000 -0.00000 2.69625 D73 2.76717 0.00000 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0.00009 D92 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D93 -3.14143 -0.00000 -0.00000 0.00000 -0.00000 -3.14143 D94 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D95 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D96 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00022 0.00000 -0.00000 0.00000 -0.00000 -0.00022 D98 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D99 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 D100 -0.00025 0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14128 D103 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D104 0.00020 -0.00000 -0.00000 -0.00000 -0.00000 0.00020 D105 0.00012 -0.00000 0.00000 -0.00000 0.00000 0.00012 D106 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D108 -0.00022 0.00000 0.00000 -0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 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 0.000082 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.137794D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733243 5.276118 7.319205 2 9 0 -1.124130 7.878255 3.771798 3 9 0 3.834229 9.718508 3.961284 4 8 0 3.139177 5.677387 4.877625 5 1 0 3.376293 5.429703 3.957929 6 7 0 5.318376 7.406729 0.969496 7 7 0 4.494920 6.002095 2.518946 8 7 0 4.996980 7.113152 3.110080 9 7 0 2.017016 7.547529 8.471827 10 7 0 -0.448309 9.374271 15.437634 11 6 0 4.707989 6.228373 1.237042 12 6 0 5.478145 7.936533 2.169341 13 6 0 4.934101 7.260035 4.554928 14 6 0 3.530495 6.987245 5.059301 15 6 0 2.380838 8.044485 4.920567 16 6 0 1.044648 7.520203 4.566562 17 6 0 0.090933 8.347719 4.105441 18 6 0 0.283515 9.778242 4.193627 19 6 0 1.558973 10.217524 4.182513 20 6 0 2.589607 9.395834 4.384400 21 6 0 3.039693 7.615088 6.291398 22 6 0 2.290608 6.927856 7.363302 23 6 0 1.090214 5.482065 8.895662 24 6 0 1.333291 6.743648 9.357390 25 6 0 0.942628 7.293549 10.668644 26 6 0 0.246469 6.522508 11.606346 27 6 0 -0.113398 7.052215 12.832496 28 6 0 0.221021 8.374223 13.142803 29 6 0 0.916191 9.154755 12.215220 30 6 0 1.270930 8.614289 10.991178 31 6 0 -0.149411 8.927594 14.412448 32 1 0 4.413044 5.519291 0.476856 33 1 0 5.925047 8.892379 2.399116 34 1 0 0.837729 6.466636 4.694948 35 1 0 -0.579352 10.398477 4.430158 36 1 0 3.646763 8.420256 6.691232 37 1 0 0.580705 4.667195 9.387374 38 1 0 -0.020554 5.496306 11.382948 39 1 0 -0.652491 6.446812 13.551736 40 1 0 1.175206 10.179289 12.455998 41 1 0 1.809348 9.212517 10.267250 42 1 0 5.278833 8.256613 4.810866 43 1 0 5.595450 6.522496 5.016084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245931 0.000000 3 F 5.951857 5.292236 0.000000 4 O 2.845871 4.923664 4.201600 0.000000 5 H 3.744513 5.126779 4.313186 0.981536 0.000000 6 N 7.596808 7.041386 4.061750 4.797187 4.075665 7 N 5.585373 6.055026 4.040864 2.739862 1.910400 8 N 5.634128 6.204131 2.977318 2.938889 2.485854 9 N 2.562883 5.662725 5.325449 4.204160 5.167988 10 N 9.352161 11.780770 12.254192 11.749502 12.726776 11 C 6.837295 6.569681 4.512870 4.002324 3.132812 12 C 6.900956 6.794210 3.014789 4.231939 3.728407 13 C 4.671472 6.139841 2.757938 2.414676 2.476548 14 C 3.356372 4.910917 2.959340 1.379081 1.913828 15 C 3.719772 3.692168 2.415558 2.485976 2.958833 16 C 3.617613 2.337402 3.602870 2.807095 3.190172 17 C 4.739219 1.344653 3.988998 4.125377 4.396609 18 C 5.669221 2.401948 3.558809 5.043776 5.341407 19 C 5.855484 3.583282 2.339818 4.857270 5.126044 20 C 5.130155 4.058346 1.353599 3.791061 4.065827 21 C 2.869491 4.873917 3.238069 2.400695 3.214698 22 C 1.743800 5.046048 4.663071 2.909009 3.875531 23 C 1.714968 6.074457 7.058694 4.514535 5.441517 24 C 2.543188 6.206859 6.649996 4.946356 5.920684 25 C 3.989215 7.223563 7.696132 6.400992 7.377692 26 C 4.705695 8.068255 9.029585 7.372766 8.335965 27 C 6.079554 9.154244 10.069324 8.703412 9.673078 28 C 6.767523 9.480040 9.958045 9.170700 10.148294 29 C 6.299394 8.779735 8.772697 8.418673 9.386745 30 C 4.984025 7.641827 7.563677 7.035004 8.002546 31 C 8.197058 10.736603 11.212572 10.596769 11.574231 32 H 7.352428 6.861607 5.487230 4.584157 3.633283 33 H 7.406473 7.252834 2.737586 4.923439 4.573420 34 H 3.017615 2.587232 4.482404 2.439866 2.839496 35 H 6.319276 2.661154 4.490200 6.026307 6.368583 36 H 3.733833 5.619456 3.028732 3.327183 4.060481 37 H 2.444679 6.689699 8.095902 5.282433 6.154316 38 H 4.431512 8.051160 9.368428 7.234357 8.165410 39 H 6.775448 9.895386 11.082031 9.497840 10.454987 40 H 7.123141 9.273459 8.913074 9.030839 9.981009 41 H 4.918536 7.250963 6.642392 6.581311 7.521472 42 H 5.267478 6.497750 2.223917 3.351864 3.512631 43 H 4.666312 6.967000 3.798552 2.601280 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197790 6.630623 6.149568 0.000000 10 N 15.698818 14.237261 13.665007 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431814 12 C 1.321305 2.197955 1.339576 7.200837 14.602655 13 C 3.608948 2.433211 1.453655 4.892252 12.323701 14 C 4.483190 2.890336 2.442518 3.774900 11.368314 15 C 4.964556 3.795851 3.315032 3.604272 10.971832 16 C 5.587174 4.289728 4.231779 4.024592 11.128643 17 C 6.168126 5.235840 5.155986 4.838949 11.391365 18 C 6.431868 5.899134 5.522095 5.126802 11.275036 19 C 5.688335 5.399730 4.754696 5.073154 11.463769 20 C 4.802529 4.315971 3.553867 4.522294 11.463131 21 C 5.792965 4.353255 3.768779 2.409295 9.945578 22 C 7.090659 5.402204 5.044668 1.299105 8.870256 23 C 9.187263 7.247411 7.169116 2.303202 7.766191 24 C 9.310067 7.570345 7.251761 1.377653 6.860294 25 C 10.641120 8.983552 8.579172 2.458622 5.385850 26 C 11.817304 10.044950 9.752064 3.743090 4.826389 27 C 13.052227 11.344984 10.983854 4.878467 3.505831 28 C 13.232856 11.694424 11.182827 5.072183 2.591205 29 C 12.202505 10.805753 10.184525 4.219951 3.506280 30 C 10.875391 9.433790 8.845822 2.835799 4.827455 31 C 14.591871 13.098999 12.550740 6.472169 1.157525 32 H 2.150522 2.099984 3.132929 8.589194 16.196249 33 H 2.149191 3.226975 2.128950 7.345688 14.520841 34 H 5.902454 4.280868 4.497683 4.101689 11.203282 35 H 7.463909 6.980627 6.605410 5.586065 11.055799 36 H 6.046470 4.896412 4.044287 2.566757 9.704602 37 H 10.040480 8.017378 8.055471 3.346273 7.734409 38 H 11.857229 9.960717 9.809699 4.102906 5.626905 39 H 13.960138 12.182614 11.890699 5.843229 3.488311 40 H 12.521689 11.278939 10.552409 4.848549 3.489126 41 H 10.100613 8.806551 8.111314 2.457409 5.644116 42 H 3.934462 3.309119 2.068724 4.954279 12.123428 43 H 4.151327 2.778072 2.083241 5.079177 12.380159 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070877 3.611973 1.516218 0.000000 15 C 4.720407 4.144177 2.695961 1.568029 0.000000 16 C 5.116111 5.057261 3.898162 2.589647 1.478376 17 C 5.834085 5.739304 4.984112 3.819860 2.449499 18 C 6.396791 5.871440 5.300929 4.368287 2.816579 19 C 5.874132 4.961420 4.502990 3.884631 2.437680 20 C 4.942288 3.921695 3.176061 2.672463 1.468741 21 C 5.500245 4.800075 2.594257 1.467357 1.580395 22 C 6.622995 6.176977 3.871093 2.617110 2.687370 23 C 8.502924 8.397722 6.064538 4.789385 4.902356 24 C 8.808754 8.382770 6.024627 4.833282 4.740774 25 C 10.211153 9.655179 7.301404 6.185111 5.972666 26 C 11.292216 10.882415 8.499432 7.339251 7.181337 27 C 12.584873 12.072706 9.697349 8.585147 8.354905 28 C 12.902895 12.175622 9.859317 8.844169 8.507568 29 C 11.977555 11.100232 8.855148 7.920850 7.522623 30 C 10.613630 9.797184 7.528489 6.552868 6.197491 31 C 14.299352 13.510931 11.215773 10.236602 9.862954 32 H 1.080589 3.137197 4.464567 4.892094 5.500275 33 H 3.150964 1.079889 2.879938 4.054627 4.431484 34 H 5.195459 5.483862 4.174847 2.766726 2.218490 35 H 7.452633 6.918506 6.345356 5.378026 3.813726 36 H 5.973168 4.902596 2.750845 2.174911 2.208852 37 H 9.268207 9.315228 7.001958 5.728535 5.882086 38 H 11.217596 11.003679 8.618655 7.404145 7.349985 39 H 13.432578 13.013949 10.621389 9.482136 9.287127 40 H 12.407871 11.373678 9.223787 8.393311 7.924246 41 H 9.942429 8.981332 6.797565 5.919199 5.502538 42 H 4.148715 2.668300 1.085132 2.174787 2.907818 43 H 3.892975 3.180756 1.092709 2.117049 3.557992 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638990 3.743039 4.083674 3.662322 2.647692 22 C 3.118501 4.179502 4.711683 4.634072 3.879970 23 C 4.785101 5.670693 6.420049 6.697618 6.157698 24 C 4.861932 5.630228 6.080726 6.236834 5.774344 25 C 6.107142 6.701663 6.966632 7.141387 6.828166 26 C 7.154792 7.721345 8.096269 8.395779 8.118054 27 C 8.359770 8.825054 9.067459 9.361529 9.174372 28 C 8.657922 9.038337 9.058858 9.245251 9.130362 29 C 7.822418 8.191512 8.070623 8.128163 8.011253 30 C 6.521037 6.991197 6.966812 7.000804 6.782274 31 C 10.017385 10.326104 10.263300 10.451510 10.405922 32 H 5.663518 6.312470 7.000433 6.629556 5.798397 33 H 5.513527 6.102875 5.985976 4.898889 3.914074 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477833 4.397215 4.403816 3.725951 2.718603 37 H 5.620954 6.456389 7.292882 7.671619 7.171154 38 H 7.189850 7.816975 8.373397 8.753918 8.426087 39 H 9.206835 9.664296 9.977411 10.338819 10.161101 40 H 8.326523 8.617547 8.320020 8.282470 8.231952 41 H 5.995544 6.455132 6.287854 6.172257 5.937199 42 H 4.304684 5.236433 5.258283 4.251747 2.951547 43 H 4.680522 5.870300 6.284343 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615456 2.219634 1.365238 0.000000 25 C 4.864293 3.588323 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975516 4.405987 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269107 2.794645 29 C 6.478542 5.512641 4.953626 3.762260 2.420059 30 C 5.120045 4.128594 3.772887 2.484441 1.398630 31 C 8.822954 7.722895 6.621426 5.702775 4.228325 32 H 6.331457 7.342474 9.050904 9.478808 10.911659 33 H 5.010648 6.458455 8.786977 8.609230 9.786002 34 H 2.952327 3.073059 4.321935 4.696880 6.031569 35 H 4.930411 5.374497 6.848305 6.426009 7.132721 36 H 1.084756 2.125580 4.475312 3.907884 4.939799 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064266 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457907 3.726151 4.039144 2.673909 2.143539 42 H 2.759941 4.148495 6.475199 6.207032 7.351444 43 H 3.058116 4.073785 6.035791 6.087844 7.361705 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406282 1.398511 0.000000 29 C 2.783519 2.421107 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452467 1.433680 2.452534 3.717609 32 H 11.926120 13.247655 13.643676 12.776297 11.401880 33 H 11.074097 12.194443 12.175024 11.023310 9.775565 34 H 6.936867 8.213844 8.682480 7.986653 6.666527 35 H 8.197731 9.056151 8.980444 8.024380 7.046549 36 H 6.270709 7.329766 7.304833 6.205638 4.916479 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083715 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631938 9.740292 9.747639 8.640819 7.374787 43 H 8.487824 9.693701 9.917507 8.980635 7.666735 31 32 33 34 35 31 C 0.000000 32 H 15.054343 0.000000 33 H 13.461814 4.166409 0.000000 34 H 10.072764 5.610048 6.085711 0.000000 35 H 10.099231 8.022410 6.978587 4.187793 0.000000 36 H 8.618904 6.900815 4.882186 3.961369 5.185158 37 H 6.628382 9.737054 9.759607 5.032187 7.665984 38 H 4.579107 11.772857 11.295695 6.812307 8.525540 39 H 2.673611 14.052488 13.176712 8.981305 9.941036 40 H 2.673770 13.255151 11.196339 8.609970 8.218311 41 H 4.593537 10.782902 8.885325 6.287643 6.417479 42 H 11.050178 5.198669 2.576495 4.789661 6.249068 43 H 11.272958 4.796780 3.545913 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634071 2.243046 0.000000 39 H 8.333341 4.693583 2.450806 0.000000 40 H 6.514240 6.336645 4.950920 4.297964 0.000000 41 H 4.097765 4.789958 4.289936 4.949507 2.475359 42 H 2.495237 7.476681 8.882290 10.717220 8.887322 43 H 3.194526 6.906373 8.551581 10.578272 9.394840 41 42 43 41 H 0.000000 42 H 6.536299 0.000000 43 H 7.010387 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202179 0.0637650 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4143944269 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000002 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2461 2409. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 588. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2673 2478. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001031 0.000000101 -0.000000524 2 9 0.000000569 0.000001885 -0.000000505 3 9 0.000001340 -0.000000082 0.000000682 4 8 -0.000000455 0.000000004 -0.000000199 5 1 -0.000000375 0.000000071 -0.000000216 6 7 0.000000865 -0.000000128 0.000000471 7 7 0.000000111 -0.000000149 0.000000028 8 7 0.000000381 -0.000000343 0.000000346 9 7 -0.000000237 -0.000000296 -0.000000030 10 7 -0.000000554 -0.000000703 -0.000000318 11 6 0.000000360 0.000000021 0.000000167 12 6 0.000000921 -0.000000433 0.000000612 13 6 0.000000233 -0.000000680 0.000000418 14 6 -0.000000014 -0.000000175 0.000000096 15 6 0.000000483 0.000000276 0.000000062 16 6 0.000000341 0.000000915 -0.000000145 17 6 0.000000849 0.000001405 -0.000000154 18 6 0.000001316 0.000001216 0.000000108 19 6 0.000001464 0.000000795 0.000000357 20 6 0.000001128 0.000000291 0.000000468 21 6 0.000000126 -0.000000281 0.000000214 22 6 -0.000000313 -0.000000091 -0.000000116 23 6 -0.000001155 0.000000082 -0.000000573 24 6 -0.000000755 -0.000000105 -0.000000262 25 6 -0.000000735 -0.000000213 -0.000000241 26 6 -0.000001164 -0.000000100 -0.000000597 27 6 -0.000001223 -0.000000368 -0.000000538 28 6 -0.000000655 -0.000000490 -0.000000266 29 6 -0.000000080 -0.000000422 -0.000000020 30 6 -0.000000238 -0.000000506 0.000000007 31 6 -0.000000827 -0.000000233 0.000000429 32 1 0.000000217 0.000000325 -0.000000038 33 1 0.000001220 -0.000000640 0.000000850 34 1 -0.000000087 0.000000970 -0.000000428 35 1 0.000001535 0.000001595 0.000000074 36 1 0.000000374 -0.000000554 0.000000378 37 1 -0.000001592 0.000000158 -0.000000815 38 1 -0.000001598 0.000000044 -0.000000756 39 1 -0.000001563 -0.000000130 -0.000000649 40 1 0.000000187 -0.000000650 0.000000375 41 1 0.000000133 -0.000000502 0.000000277 42 1 0.000000602 -0.000000852 0.000000625 43 1 -0.000000101 -0.000001026 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001885 RMS 0.000000658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000342 RMS 0.000000063 Search for a local minimum. Step number 64 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 64 DE= 1.00D-11 DEPred=-2.14D-11 R=-4.68D-01 Trust test=-4.68D-01 RLast= 3.94D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00029 0.00149 0.00270 0.00621 0.00924 Eigenvalues --- 0.01176 0.01469 0.01526 0.01581 0.01824 Eigenvalues --- 0.01865 0.01939 0.01977 0.02043 0.02108 Eigenvalues --- 0.02127 0.02156 0.02171 0.02186 0.02215 Eigenvalues --- 0.02227 0.02234 0.02255 0.02286 0.02395 Eigenvalues --- 0.02442 0.02532 0.02557 0.02594 0.02690 Eigenvalues --- 0.02826 0.03621 0.04247 0.05290 0.05604 Eigenvalues --- 0.05738 0.05877 0.06591 0.06662 0.07530 Eigenvalues --- 0.07698 0.08402 0.09165 0.10207 0.12398 Eigenvalues --- 0.12747 0.14442 0.15574 0.15886 0.15939 Eigenvalues --- 0.15988 0.16003 0.16004 0.16020 0.16139 Eigenvalues --- 0.16484 0.17708 0.19640 0.20479 0.21300 Eigenvalues --- 0.21968 0.22209 0.22904 0.23015 0.23993 Eigenvalues --- 0.24124 0.24314 0.24357 0.24626 0.24991 Eigenvalues --- 0.25151 0.25841 0.26191 0.26754 0.27903 Eigenvalues --- 0.29252 0.29897 0.30586 0.31948 0.32414 Eigenvalues --- 0.33227 0.34172 0.34386 0.35013 0.35094 Eigenvalues --- 0.35270 0.35322 0.35373 0.35451 0.35482 Eigenvalues --- 0.35499 0.35615 0.35710 0.35804 0.35925 Eigenvalues --- 0.35999 0.36221 0.36859 0.40580 0.42234 Eigenvalues --- 0.42762 0.43559 0.44367 0.46027 0.46273 Eigenvalues --- 0.46949 0.48149 0.48350 0.49125 0.49673 Eigenvalues --- 0.51070 0.51331 0.51986 0.53016 0.53994 Eigenvalues --- 0.54274 0.56487 0.57256 0.59061 0.60685 Eigenvalues --- 0.65033 0.67789 1.29848 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-8.81060722D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17180 0.82820 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001212 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 -0.00000 0.00000 0.00000 3.29530 R2 3.24082 0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R4 2.55793 0.00000 0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 -0.00000 -0.00000 0.00000 0.00000 2.60609 R7 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 0.00000 -0.00000 0.00000 0.00000 2.49691 R9 2.56053 0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45495 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3.04216 D55 -2.52106 -0.00000 -0.00000 0.00000 0.00000 -2.52106 D56 0.49064 -0.00000 -0.00000 0.00000 0.00000 0.49064 D57 1.19108 -0.00000 -0.00000 0.00001 0.00000 1.19109 D58 -2.08040 -0.00000 -0.00000 0.00001 0.00000 -2.08039 D59 -0.21496 -0.00000 -0.00000 0.00000 0.00000 -0.21495 D60 -2.56676 -0.00000 -0.00000 0.00000 0.00000 -2.56676 D61 2.31334 -0.00000 -0.00000 0.00000 0.00000 2.31334 D62 -0.03847 -0.00000 -0.00000 0.00000 0.00000 -0.03847 D63 3.13311 -0.00000 -0.00000 0.00000 0.00000 3.13312 D64 -0.20402 -0.00000 -0.00000 0.00000 0.00000 -0.20402 D65 -0.02306 -0.00000 -0.00000 -0.00000 -0.00000 -0.02306 D66 2.92299 0.00000 0.00000 -0.00000 -0.00000 2.92299 D67 -2.84909 0.00000 -0.00000 0.00000 0.00000 -2.84909 D68 0.46852 0.00000 -0.00000 0.00000 0.00000 0.46852 D69 0.48412 -0.00000 -0.00000 0.00000 0.00000 0.48412 D70 -2.48146 -0.00000 -0.00000 0.00000 0.00000 -2.48146 D71 -0.25695 0.00000 0.00000 -0.00000 -0.00000 -0.25695 D72 2.69625 0.00000 0.00000 -0.00000 -0.00000 2.69625 D73 2.76717 -0.00000 0.00000 -0.00000 0.00000 2.76717 D74 -0.24004 0.00000 0.00000 -0.00000 0.00000 -0.24004 D75 -0.09102 -0.00000 -0.00001 0.00002 0.00001 -0.09101 D76 3.02346 -0.00000 -0.00001 0.00002 0.00001 3.02348 D77 1.24800 -0.00000 -0.00001 0.00002 0.00001 1.24801 D78 -1.92071 -0.00000 -0.00001 0.00002 0.00001 -1.92070 D79 -2.68763 -0.00000 -0.00001 0.00002 0.00001 -2.68763 D80 0.42685 -0.00000 -0.00001 0.00002 0.00001 0.42686 D81 0.00533 0.00000 0.00000 -0.00000 -0.00000 0.00533 D82 -3.13557 0.00000 0.00000 -0.00000 -0.00000 -3.13557 D83 3.13995 -0.00000 -0.00000 0.00000 0.00000 3.13995 D84 -0.00095 0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D85 3.14100 -0.00000 -0.00001 0.00000 -0.00000 3.14099 D86 -0.00061 -0.00000 -0.00001 0.00001 -0.00000 -0.00061 D87 -0.00132 -0.00000 -0.00001 0.00001 -0.00000 -0.00132 D88 3.14026 -0.00000 -0.00001 0.00001 -0.00000 3.14026 D89 -3.14152 -0.00000 -0.00000 0.00000 0.00000 -3.14151 D90 0.00022 -0.00000 -0.00000 0.00000 0.00000 0.00022 D91 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 D92 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D93 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D94 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D95 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14123 D100 -0.00025 0.00000 0.00000 -0.00000 0.00000 -0.00025 D101 0.00012 0.00000 0.00000 -0.00000 0.00000 0.00012 D102 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D103 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D104 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D105 0.00012 0.00000 -0.00000 0.00000 0.00000 0.00012 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 D108 -0.00022 0.00000 -0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 0.00000 0.00000 3.14148 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 0.000056 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-8.113203D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733264 5.276111 7.319211 2 9 0 -1.124132 7.878262 3.771824 3 9 0 3.834232 9.718506 3.961283 4 8 0 3.139180 5.677385 4.877623 5 1 0 3.376292 5.429702 3.957926 6 7 0 5.318364 7.406731 0.969487 7 7 0 4.494912 6.002095 2.518938 8 7 0 4.996976 7.113151 3.110072 9 7 0 2.017025 7.547526 8.471828 10 7 0 -0.448338 9.374280 15.437619 11 6 0 4.707976 6.228375 1.237035 12 6 0 5.478138 7.936533 2.169333 13 6 0 4.934104 7.260032 4.554921 14 6 0 3.530500 6.987243 5.059300 15 6 0 2.380844 8.044484 4.920572 16 6 0 1.044651 7.520205 4.566574 17 6 0 0.090934 8.347723 4.105460 18 6 0 0.283520 9.778245 4.193648 19 6 0 1.558978 10.217525 4.182526 20 6 0 2.589612 9.395833 4.384406 21 6 0 3.039704 7.615084 6.291400 22 6 0 2.290622 6.927852 7.363305 23 6 0 1.090231 5.482059 8.895666 24 6 0 1.333301 6.743645 9.357392 25 6 0 0.942631 7.293548 10.668642 26 6 0 0.246467 6.522509 11.606343 27 6 0 -0.113408 7.052217 12.832489 28 6 0 0.221008 8.374227 13.142795 29 6 0 0.916182 9.154758 12.215214 30 6 0 1.270928 8.614290 10.991175 31 6 0 -0.149433 8.927601 14.412436 32 1 0 4.413027 5.519295 0.476848 33 1 0 5.925042 8.892378 2.399107 34 1 0 0.837731 6.466638 4.694961 35 1 0 -0.579345 10.398482 4.430186 36 1 0 3.646776 8.420251 6.691233 37 1 0 0.580724 4.667188 9.387379 38 1 0 -0.020553 5.496305 11.382945 39 1 0 -0.652504 6.446816 13.551727 40 1 0 1.175194 10.179292 12.455991 41 1 0 1.809350 9.212516 10.267249 42 1 0 5.278838 8.256609 4.810859 43 1 0 5.595455 6.522491 5.016073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245937 0.000000 3 F 5.951859 5.292236 0.000000 4 O 2.845869 4.923665 4.201600 0.000000 5 H 3.744512 5.126781 4.313185 0.981536 0.000000 6 N 7.596807 7.041390 4.061748 4.797187 4.075665 7 N 5.585372 6.055029 4.040863 2.739862 1.910401 8 N 5.634126 6.204133 2.977316 2.938889 2.485854 9 N 2.562883 5.662710 5.325449 4.204160 5.167988 10 N 9.352161 11.780727 12.254190 11.749503 12.726777 11 C 6.837294 6.569685 4.512868 4.002324 3.132812 12 C 6.900954 6.794214 3.014787 4.231939 3.728407 13 C 4.671469 6.139842 2.757938 2.414676 2.476548 14 C 3.356371 4.910917 2.959340 1.379081 1.913828 15 C 3.719774 3.692168 2.415558 2.485976 2.958832 16 C 3.617617 2.337402 3.602870 2.807096 3.190173 17 C 4.739223 1.344653 3.988998 4.125378 4.396611 18 C 5.669225 2.401948 3.558809 5.043776 5.341407 19 C 5.855488 3.583282 2.339818 4.857270 5.126044 20 C 5.130158 4.058346 1.353599 3.791061 4.065826 21 C 2.869491 4.873916 3.238071 2.400695 3.214699 22 C 1.743800 5.046044 4.663072 2.909009 3.875531 23 C 1.714968 6.074451 7.058695 4.514534 5.441516 24 C 2.543188 6.206843 6.649996 4.946356 5.920683 25 C 3.989215 7.223538 7.696132 6.400993 7.377692 26 C 4.705695 8.068227 9.029584 7.372766 8.335965 27 C 6.079554 9.154210 10.069322 8.703412 9.673078 28 C 6.767523 9.480004 9.958044 9.170700 10.148294 29 C 6.299394 8.779701 8.772696 8.418674 9.386745 30 C 4.984025 7.641798 7.563677 7.035004 8.002546 31 C 8.197059 10.736563 11.212570 10.596770 11.574231 32 H 7.352428 6.861611 5.487227 4.584157 3.633283 33 H 7.406471 7.252836 2.737584 4.923439 4.573420 34 H 3.017619 2.587232 4.482404 2.439867 2.839497 35 H 6.319280 2.661154 4.490200 6.026307 6.368584 36 H 3.733832 5.619454 3.028735 3.327183 4.060482 37 H 2.444679 6.689693 8.095903 5.282432 6.154315 38 H 4.431512 8.051135 9.368427 7.234357 8.165409 39 H 6.775448 9.895352 11.082030 9.497840 10.454987 40 H 7.123141 9.273424 8.913073 9.030840 9.981010 41 H 4.918536 7.250938 6.642393 6.581312 7.521473 42 H 5.267475 6.497750 2.223918 3.351864 3.512631 43 H 4.666308 6.967001 3.798552 2.601280 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197791 6.630624 6.149570 0.000000 10 N 15.698819 14.237263 13.665012 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431814 12 C 1.321305 2.197955 1.339576 7.200838 14.602659 13 C 3.608948 2.433211 1.453655 4.892255 12.323711 14 C 4.483190 2.890336 2.442517 3.774900 11.368316 15 C 4.964556 3.795851 3.315032 3.604268 10.971823 16 C 5.587176 4.289729 4.231780 4.024582 11.128622 17 C 6.168128 5.235842 5.155987 4.838936 11.391332 18 C 6.431870 5.899135 5.522095 5.126790 11.275003 19 C 5.688335 5.399730 4.754695 5.073146 11.463747 20 C 4.802529 4.315970 3.553866 4.522291 11.463120 21 C 5.792966 4.353255 3.768779 2.409295 9.945579 22 C 7.090659 5.402204 5.044668 1.299105 8.870257 23 C 9.187262 7.247410 7.169115 2.303202 7.766191 24 C 9.310067 7.570345 7.251762 1.377653 6.860294 25 C 10.641121 8.983553 8.579174 2.458622 5.385850 26 C 11.817304 10.044951 9.752066 3.743089 4.826389 27 C 13.052227 11.344986 10.983857 4.878467 3.505832 28 C 13.232857 11.694426 11.182831 5.072184 2.591206 29 C 12.202506 10.805755 10.184529 4.219951 3.506280 30 C 10.875392 9.433792 8.845826 2.835799 4.827455 31 C 14.591872 13.099001 12.550745 6.472170 1.157525 32 H 2.150521 2.099984 3.132929 8.589193 16.196248 33 H 2.149191 3.226975 2.128950 7.345690 14.520847 34 H 5.902456 4.280870 4.497684 4.101680 11.203261 35 H 7.463911 6.980628 6.605411 5.586050 11.055756 36 H 6.046470 4.896412 4.044287 2.566760 9.704607 37 H 10.040479 8.017377 8.055470 3.346273 7.734409 38 H 11.857228 9.960717 9.809700 4.102906 5.626906 39 H 13.960138 12.182615 11.890701 5.843229 3.488311 40 H 12.521690 11.278942 10.552414 4.848550 3.489127 41 H 10.100614 8.806553 8.111318 2.457409 5.644116 42 H 3.934462 3.309119 2.068723 4.954283 12.123439 43 H 4.151327 2.778073 2.083241 5.079182 12.380176 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070877 3.611973 1.516218 0.000000 15 C 4.720407 4.144176 2.695960 1.568029 0.000000 16 C 5.116113 5.057262 3.898162 2.589647 1.478376 17 C 5.834088 5.739306 4.984112 3.819860 2.449499 18 C 6.396793 5.871441 5.300929 4.368287 2.816579 19 C 5.874132 4.961420 4.502990 3.884631 2.437680 20 C 4.942287 3.921694 3.176061 2.672463 1.468741 21 C 5.500245 4.800075 2.594257 1.467357 1.580396 22 C 6.622995 6.176977 3.871093 2.617110 2.687370 23 C 8.502924 8.397722 6.064538 4.789384 4.902355 24 C 8.808753 8.382771 6.024630 4.833282 4.740770 25 C 10.211153 9.655180 7.301409 6.185112 5.972661 26 C 11.292215 10.882417 8.499437 7.339252 7.181330 27 C 12.584873 12.072708 9.697355 8.585147 8.354898 28 C 12.902895 12.175626 9.859325 8.844171 8.507560 29 C 11.977555 11.100236 8.855155 7.920851 7.522615 30 C 10.613630 9.797187 7.528495 6.552869 6.197485 31 C 14.299352 13.510935 11.215781 10.236604 9.862945 32 H 1.080589 3.137197 4.464567 4.892094 5.500275 33 H 3.150964 1.079889 2.879938 4.054627 4.431483 34 H 5.195461 5.483863 4.174847 2.766726 2.218490 35 H 7.452635 6.918508 6.345356 5.378026 3.813725 36 H 5.973168 4.902596 2.750845 2.174911 2.208852 37 H 9.268206 9.315228 7.001958 5.728534 5.882086 38 H 11.217594 11.003680 8.618659 7.404145 7.349980 39 H 13.432577 13.013951 10.621395 9.482136 9.287120 40 H 12.407872 11.373682 9.223795 8.393312 7.924238 41 H 9.942430 8.981335 6.797571 5.919201 5.502532 42 H 4.148715 2.668300 1.085132 2.174787 2.907817 43 H 3.892975 3.180755 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411875 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743038 4.083673 3.662321 2.647692 22 C 3.118498 4.179499 4.711680 4.634071 3.879970 23 C 4.785097 5.670688 6.420045 6.697616 6.157698 24 C 4.861923 5.630215 6.080715 6.236827 5.774340 25 C 6.107128 6.701644 6.966613 7.141375 6.828160 26 C 7.154777 7.721323 8.096248 8.395766 8.118047 27 C 8.359752 8.825028 9.067434 9.361512 9.174364 28 C 8.657904 9.038309 9.058830 9.245233 9.130353 29 C 7.822401 8.191486 8.070596 8.128144 8.011244 30 C 6.521021 6.991174 6.966789 7.000789 6.782266 31 C 10.017365 10.326074 10.263269 10.451490 10.405912 32 H 5.663520 6.312473 7.000435 6.629556 5.798396 33 H 5.513528 6.102876 5.985976 4.898889 3.914073 34 H 1.081343 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181819 1.088659 2.160210 3.324107 36 H 3.477832 4.397214 4.403814 3.725950 2.718604 37 H 5.620951 6.456385 7.292879 7.671618 7.171155 38 H 7.189836 7.816956 8.373379 8.753907 8.426081 39 H 9.206817 9.664270 9.977385 10.338803 10.161093 40 H 8.326505 8.617519 8.319990 8.282450 8.231942 41 H 5.995530 6.455111 6.287833 6.172243 5.937193 42 H 4.304684 5.236433 5.258282 4.251747 2.951547 43 H 4.680523 5.870301 6.284343 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615456 2.219634 1.365237 0.000000 25 C 4.864294 3.588323 2.539039 1.474583 0.000000 26 C 6.102828 4.727181 3.023613 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269107 2.794645 29 C 6.478543 5.512641 4.953625 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331458 7.342474 9.050904 9.478808 10.911658 33 H 5.010648 6.458455 8.786977 8.609231 9.786004 34 H 2.952326 3.073056 4.321930 4.696870 6.031555 35 H 4.930409 5.374493 6.848300 6.425994 7.132697 36 H 1.084756 2.125581 4.475313 3.907887 4.939802 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457908 3.726152 4.039144 2.673909 2.143539 42 H 2.759941 4.148496 6.475200 6.207035 7.351449 43 H 3.058116 4.073786 6.035792 6.087849 7.361714 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717609 32 H 11.926118 13.247653 13.643675 12.776296 11.401879 33 H 11.074099 12.194446 12.175028 11.023314 9.775568 34 H 6.936852 8.213826 8.682462 7.986636 6.666512 35 H 8.197704 9.056119 8.980408 8.024345 7.046519 36 H 6.270712 7.329770 7.304838 6.205643 4.916484 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631944 9.740299 9.747648 8.640828 7.374794 43 H 8.487833 9.693713 9.917520 8.980648 7.666746 31 32 33 34 35 31 C 0.000000 32 H 15.054342 0.000000 33 H 13.461819 4.166409 0.000000 34 H 10.072744 5.610050 6.085712 0.000000 35 H 10.099190 8.022413 6.978587 4.187793 0.000000 36 H 8.618909 6.900816 4.882186 3.961368 5.185155 37 H 6.628382 9.737053 9.759606 5.032183 7.665980 38 H 4.579107 11.772855 11.295697 6.812293 8.525517 39 H 2.673611 14.052486 13.176715 8.981287 9.941003 40 H 2.673770 13.255150 11.196344 8.609952 8.218272 41 H 4.593538 10.782901 8.885328 6.287630 6.417451 42 H 11.050188 5.198669 2.576495 4.789661 6.249067 43 H 11.272974 4.796780 3.545913 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634074 2.243045 0.000000 39 H 8.333345 4.693583 2.450806 0.000000 40 H 6.514245 6.336645 4.950920 4.297964 0.000000 41 H 4.097769 4.789958 4.289936 4.949507 2.475359 42 H 2.495238 7.476681 8.882294 10.717227 8.887331 43 H 3.194526 6.906373 8.551589 10.578285 9.394854 41 42 43 41 H 0.000000 42 H 6.536306 0.000000 43 H 7.010397 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202186 0.0637651 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4148124733 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000014 -0.000008 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1929 30. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 3252 1785. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001029 0.000000063 -0.000000511 2 9 0.000000615 0.000001921 -0.000000499 3 9 0.000001457 -0.000000061 0.000000622 4 8 -0.000000412 0.000000053 -0.000000217 5 1 -0.000000386 0.000000053 -0.000000219 6 7 0.000000929 -0.000000137 0.000000503 7 7 0.000000043 -0.000000093 0.000000046 8 7 0.000000474 -0.000000408 0.000000392 9 7 -0.000000237 -0.000000251 0.000000009 10 7 -0.000000608 -0.000000580 -0.000000025 11 6 0.000000345 -0.000000005 0.000000143 12 6 0.000000855 -0.000000367 0.000000560 13 6 0.000000215 -0.000000633 0.000000343 14 6 0.000000001 -0.000000239 0.000000151 15 6 0.000000451 0.000000215 0.000000143 16 6 0.000000328 0.000000922 -0.000000173 17 6 0.000000821 0.000001311 -0.000000167 18 6 0.000001331 0.000001337 0.000000115 19 6 0.000001309 0.000000847 0.000000362 20 6 0.000001121 0.000000214 0.000000559 21 6 0.000000183 -0.000000227 0.000000084 22 6 -0.000000456 -0.000000110 -0.000000142 23 6 -0.000001193 0.000000088 -0.000000636 24 6 -0.000000710 -0.000000121 -0.000000271 25 6 -0.000000732 -0.000000216 -0.000000265 26 6 -0.000001183 -0.000000111 -0.000000543 27 6 -0.000001156 -0.000000191 -0.000000422 28 6 -0.000000669 -0.000000415 -0.000000148 29 6 -0.000000237 -0.000000494 0.000000127 30 6 -0.000000257 -0.000000458 0.000000043 31 6 -0.000000687 -0.000000515 -0.000000193 32 1 0.000000216 0.000000305 -0.000000030 33 1 0.000001251 -0.000000660 0.000000871 34 1 -0.000000082 0.000000990 -0.000000437 35 1 0.000001550 0.000001545 0.000000054 36 1 0.000000396 -0.000000569 0.000000417 37 1 -0.000001559 0.000000162 -0.000000803 38 1 -0.000001547 0.000000021 -0.000000743 39 1 -0.000001495 -0.000000135 -0.000000659 40 1 0.000000152 -0.000000672 0.000000342 41 1 0.000000105 -0.000000492 0.000000238 42 1 0.000000608 -0.000000852 0.000000636 43 1 -0.000000120 -0.000001034 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001921 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000050 Search for a local minimum. Step number 65 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 65 DE= -4.96D-11 DEPred=-8.11D-12 R= 6.11D+00 Trust test= 6.11D+00 RLast= 2.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00046 0.00174 0.00292 0.00351 0.00955 Eigenvalues --- 0.01257 0.01479 0.01546 0.01570 0.01821 Eigenvalues --- 0.01865 0.01937 0.01989 0.02044 0.02110 Eigenvalues --- 0.02128 0.02144 0.02172 0.02183 0.02214 Eigenvalues --- 0.02227 0.02234 0.02257 0.02270 0.02412 Eigenvalues --- 0.02454 0.02534 0.02570 0.02601 0.02683 Eigenvalues --- 0.02795 0.03597 0.04180 0.05258 0.05631 Eigenvalues --- 0.05741 0.05876 0.06576 0.06686 0.07543 Eigenvalues --- 0.07749 0.08418 0.09170 0.10182 0.12550 Eigenvalues --- 0.13039 0.14410 0.15635 0.15883 0.15936 Eigenvalues --- 0.15984 0.16000 0.16005 0.16017 0.16123 Eigenvalues --- 0.16533 0.17624 0.19637 0.20513 0.21310 Eigenvalues --- 0.21977 0.22356 0.22895 0.23024 0.23983 Eigenvalues --- 0.24111 0.24281 0.24375 0.24652 0.24992 Eigenvalues --- 0.25151 0.25819 0.26110 0.26982 0.27891 Eigenvalues --- 0.29244 0.29775 0.30701 0.31783 0.32405 Eigenvalues --- 0.33197 0.34202 0.34411 0.35016 0.35103 Eigenvalues --- 0.35294 0.35350 0.35401 0.35467 0.35484 Eigenvalues --- 0.35500 0.35622 0.35728 0.35800 0.35910 Eigenvalues --- 0.36001 0.36214 0.36793 0.40436 0.42210 Eigenvalues --- 0.42756 0.43179 0.44241 0.46034 0.46425 Eigenvalues --- 0.46940 0.47967 0.48309 0.49335 0.49794 Eigenvalues --- 0.51147 0.51492 0.51948 0.52954 0.53585 Eigenvalues --- 0.54514 0.56429 0.57048 0.59122 0.60580 Eigenvalues --- 0.65002 0.67362 1.30893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-6.08961258D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77493 0.22507 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003422 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 -0.00000 0.00000 0.00000 3.29530 R2 3.24082 0.00000 -0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 0.00000 -0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 -0.00000 -0.00000 0.00000 0.00000 2.60609 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 0.00000 -0.00000 0.00000 0.00000 2.49691 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 0.00000 0.00000 -0.00000 0.00000 2.53143 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 -0.00000 -0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 0.00000 0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 0.00000 -0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96314 -0.00000 0.00000 0.00000 0.00000 2.96315 R22 2.77290 -0.00000 -0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 -0.00000 -0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 0.00000 -0.00000 0.00000 0.00000 2.77552 R25 2.98652 0.00000 -0.00000 0.00000 0.00000 2.98652 R26 2.54025 -0.00000 -0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 0.00000 0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 -0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 -0.00000 -0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 0.00000 0.00000 0.00000 0.00000 2.51989 R32 2.79168 0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64280 -0.00000 -0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64082 -0.00000 -0.00000 0.00000 0.00000 2.64082 R44 2.70926 -0.00000 -0.00000 0.00000 0.00000 2.70926 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55365 -0.00000 -0.00000 -0.00000 -0.00000 1.55365 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79617 0.00000 0.00000 0.00000 0.00000 1.79617 A5 1.90787 0.00000 -0.00000 0.00000 0.00000 1.90787 A6 2.09492 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 -0.00000 0.00000 0.00000 1.95486 A9 1.99788 -0.00000 -0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 -0.00000 0.00000 0.00000 2.12589 A12 1.92604 -0.00000 -0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88966 -0.00000 0.00000 0.00000 0.00000 1.88966 A17 1.90191 -0.00000 -0.00000 -0.00000 -0.00000 1.90191 A18 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A19 1.87388 -0.00000 -0.00000 0.00000 0.00000 1.87388 A20 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A21 1.97114 0.00000 0.00000 -0.00000 -0.00000 1.97114 A22 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A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07434 -0.00000 -0.00000 -0.00000 -0.00000 2.07434 A61 2.10873 0.00000 -0.00000 0.00000 0.00000 2.10873 A62 2.10157 0.00000 -0.00000 0.00000 0.00000 2.10157 A63 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09413 -0.00000 -0.00000 -0.00000 -0.00000 2.09413 A67 2.09400 0.00000 0.00000 -0.00000 -0.00000 2.09400 A68 2.09391 -0.00000 -0.00000 0.00000 0.00000 2.09391 A69 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09017 -0.00000 -0.00000 0.00000 0.00000 2.09017 A71 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A72 2.09932 0.00000 -0.00000 0.00000 0.00000 2.09932 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 -0.00000 -0.00000 -0.00000 2.07645 A75 2.09790 -0.00000 0.00000 0.00000 0.00000 2.09790 A76 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00920 -0.00000 0.00000 0.00000 0.00000 0.00920 D2 3.12517 -0.00000 -0.00000 -0.00000 -0.00000 3.12517 D3 -0.00783 -0.00000 -0.00000 -0.00000 -0.00000 -0.00783 D4 3.14006 0.00000 0.00000 0.00000 0.00000 3.14006 D5 -0.81324 -0.00000 -0.00000 0.00000 0.00000 -0.81324 D6 1.73350 -0.00000 -0.00000 0.00000 0.00000 1.73350 D7 2.95449 0.00000 -0.00000 0.00000 0.00000 2.95449 D8 -0.00820 -0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D10 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D11 -3.13188 -0.00000 -0.00000 0.00000 0.00000 -3.13188 D12 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D13 3.12649 0.00000 -0.00000 -0.00000 -0.00000 3.12649 D14 0.00525 -0.00000 -0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00505 -0.00000 -0.00000 -0.00000 -0.00000 -0.00506 D17 3.13461 0.00000 0.00000 -0.00000 -0.00000 3.13461 D18 -3.12953 -0.00000 0.00000 0.00000 0.00000 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0.00000 -0.92345 D37 2.85992 -0.00000 -0.00000 0.00000 0.00000 2.85992 D38 1.55136 -0.00000 0.00000 -0.00000 -0.00000 1.55136 D39 -0.03814 -0.00000 -0.00000 -0.00000 -0.00000 -0.03814 D40 -2.56368 -0.00000 -0.00000 -0.00000 -0.00000 -2.56369 D41 2.45032 -0.00000 -0.00000 -0.00000 -0.00000 2.45032 D42 -0.07523 0.00000 -0.00000 -0.00000 -0.00000 -0.07523 D43 0.10053 0.00000 0.00000 0.00000 0.00000 0.10053 D44 2.67384 -0.00000 -0.00000 0.00000 0.00000 2.67384 D45 -2.36174 0.00000 0.00000 0.00000 0.00000 -2.36174 D46 0.21157 -0.00000 -0.00000 0.00000 0.00000 0.21157 D47 -2.85263 0.00000 0.00000 0.00000 0.00000 -2.85263 D48 0.30341 -0.00000 0.00000 -0.00000 -0.00000 0.30341 D49 -0.25728 0.00000 0.00000 0.00000 0.00000 -0.25728 D50 2.89876 -0.00000 0.00000 0.00000 0.00000 2.89876 D51 2.32185 0.00000 0.00000 0.00000 0.00000 2.32186 D52 -0.80530 0.00000 0.00000 -0.00000 -0.00000 -0.80530 D53 0.03046 0.00000 -0.00000 -0.00000 -0.00000 0.03045 D54 3.04216 -0.00000 -0.00000 -0.00000 -0.00000 3.04216 D55 -2.52106 0.00000 -0.00000 -0.00000 -0.00000 -2.52106 D56 0.49064 -0.00000 -0.00000 -0.00000 -0.00000 0.49064 D57 1.19109 -0.00000 -0.00000 -0.00000 -0.00000 1.19108 D58 -2.08039 -0.00000 -0.00000 -0.00000 -0.00000 -2.08040 D59 -0.21495 -0.00000 -0.00000 -0.00000 -0.00000 -0.21496 D60 -2.56676 -0.00000 -0.00000 -0.00000 -0.00000 -2.56676 D61 2.31334 -0.00000 -0.00000 -0.00000 -0.00000 2.31334 D62 -0.03847 -0.00000 -0.00000 -0.00000 -0.00000 -0.03847 D63 3.13312 -0.00000 -0.00000 -0.00000 -0.00000 3.13311 D64 -0.20402 -0.00000 -0.00000 -0.00000 -0.00000 -0.20402 D65 -0.02306 -0.00000 0.00000 0.00000 0.00000 -0.02306 D66 2.92299 0.00000 0.00000 0.00000 0.00000 2.92299 D67 -2.84909 0.00000 -0.00000 0.00000 0.00000 -2.84909 D68 0.46852 0.00000 -0.00000 -0.00000 -0.00000 0.46852 D69 0.48412 -0.00000 -0.00000 -0.00000 -0.00000 0.48412 D70 -2.48146 -0.00000 -0.00000 -0.00000 -0.00000 -2.48146 D71 -0.25695 0.00000 0.00000 0.00000 0.00000 -0.25695 D72 2.69625 0.00000 0.00000 0.00000 0.00000 2.69625 D73 2.76717 -0.00000 -0.00000 0.00000 0.00000 2.76717 D74 -0.24004 -0.00000 -0.00000 0.00000 0.00000 -0.24004 D75 -0.09101 -0.00000 -0.00000 -0.00003 -0.00003 -0.09104 D76 3.02348 -0.00000 -0.00000 -0.00003 -0.00003 3.02345 D77 1.24801 -0.00000 -0.00000 -0.00002 -0.00003 1.24798 D78 -1.92070 -0.00000 -0.00000 -0.00003 -0.00003 -1.92073 D79 -2.68763 0.00000 -0.00000 -0.00002 -0.00003 -2.68765 D80 0.42686 -0.00000 -0.00000 -0.00002 -0.00003 0.42683 D81 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D82 -3.13557 0.00000 0.00000 0.00001 0.00001 -3.13557 D83 3.13995 -0.00000 -0.00000 -0.00000 -0.00000 3.13995 D84 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D85 3.14099 0.00000 0.00000 0.00000 0.00001 3.14100 D86 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D87 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D88 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 D89 -3.14151 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D90 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D91 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D92 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D93 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D94 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D95 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 D96 -3.14151 -0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14123 -0.00000 -0.00000 -0.00000 -0.00000 3.14123 D100 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D101 0.00012 0.00000 -0.00000 0.00000 0.00000 0.00012 D102 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D104 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 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 0.000154 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.168034D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733206 5.276132 7.319193 2 9 0 -1.124128 7.878238 3.771754 3 9 0 3.834221 9.718515 3.961288 4 8 0 3.139176 5.677391 4.877629 5 1 0 3.376302 5.429703 3.957936 6 7 0 5.318392 7.406727 0.969509 7 7 0 4.494943 6.002090 2.518960 8 7 0 4.996986 7.113155 3.110092 9 7 0 2.017003 7.547534 8.471825 10 7 0 -0.448257 9.374253 15.437662 11 6 0 4.708017 6.228365 1.237057 12 6 0 5.478147 7.936538 2.169353 13 6 0 4.934096 7.260044 4.554939 14 6 0 3.530488 6.987251 5.059303 15 6 0 2.380828 8.044486 4.920557 16 6 0 1.044643 7.520197 4.566541 17 6 0 0.090929 8.347708 4.105409 18 6 0 0.283504 9.778232 4.193594 19 6 0 1.558960 10.217520 4.182491 20 6 0 2.589596 9.395835 4.384391 21 6 0 3.039675 7.615095 6.291395 22 6 0 2.290587 6.927864 7.363297 23 6 0 1.090183 5.482076 8.895652 24 6 0 1.333274 6.743655 9.357387 25 6 0 0.942624 7.293551 10.668646 26 6 0 0.246460 6.522513 11.606347 27 6 0 -0.113392 7.052214 12.832503 28 6 0 0.221044 8.374217 13.142818 29 6 0 0.916218 9.154747 12.215235 30 6 0 1.270942 8.614286 10.991188 31 6 0 -0.149372 8.927583 14.412470 32 1 0 4.413085 5.519276 0.476872 33 1 0 5.925037 8.892391 2.399127 34 1 0 0.837728 6.466630 4.694927 35 1 0 -0.579368 10.398464 4.430114 36 1 0 3.646738 8.420267 6.691230 37 1 0 0.580670 4.667208 9.387362 38 1 0 -0.020576 5.496314 11.382944 39 1 0 -0.652487 6.446813 13.551743 40 1 0 1.175246 10.179276 12.456020 41 1 0 1.809363 9.212512 10.267261 42 1 0 5.278823 8.256623 4.810876 43 1 0 5.595445 6.522508 5.016103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245917 0.000000 3 F 5.951853 5.292237 0.000000 4 O 2.845873 4.923662 4.201602 0.000000 5 H 3.744515 5.126779 4.313191 0.981536 0.000000 6 N 7.596807 7.041376 4.061757 4.797186 4.075664 7 N 5.585377 6.055030 4.040877 2.739864 1.910403 8 N 5.634132 6.204127 2.977324 2.938888 2.485854 9 N 2.562883 5.662750 5.325447 4.204159 5.167987 10 N 9.352161 11.780843 12.254194 11.749500 12.726776 11 C 6.837297 6.569680 4.512882 4.002324 3.132812 12 C 6.900956 6.794199 3.014792 4.231937 3.728406 13 C 4.671477 6.139840 2.757940 2.414676 2.476547 14 C 3.356375 4.910916 2.959340 1.379081 1.913828 15 C 3.719766 3.692168 2.415558 2.485976 2.958834 16 C 3.617602 2.337402 3.602871 2.807094 3.190172 17 C 4.739205 1.344653 3.988999 4.125376 4.396610 18 C 5.669208 2.401948 3.558809 5.043775 5.341408 19 C 5.855475 3.583282 2.339818 4.857270 5.126046 20 C 5.130148 4.058346 1.353599 3.791062 4.065830 21 C 2.869491 4.873919 3.238066 2.400694 3.214699 22 C 1.743800 5.046055 4.663068 2.909009 3.875531 23 C 1.714968 6.074463 7.058690 4.514535 5.441518 24 C 2.543188 6.206883 6.649993 4.946356 5.920684 25 C 3.989215 7.223603 7.696131 6.400992 7.377692 26 C 4.705695 8.068293 9.029584 7.372766 8.335966 27 C 6.079555 9.154292 10.069323 8.703411 9.673078 28 C 6.767523 9.480101 9.958045 9.170698 10.148293 29 C 6.299394 8.779798 8.772697 8.418671 9.386744 30 C 4.984025 7.641881 7.563677 7.035002 8.002545 31 C 8.197059 10.736671 11.212573 10.596768 11.574231 32 H 7.352430 6.861610 5.487244 4.584159 3.633284 33 H 7.406471 7.252816 2.737580 4.923436 4.573417 34 H 3.017605 2.587231 4.482405 2.439865 2.839495 35 H 6.319262 2.661154 4.490200 6.026307 6.368584 36 H 3.733836 5.619458 3.028726 3.327182 4.060481 37 H 2.444679 6.689701 8.095899 5.282435 6.154317 38 H 4.431512 8.051186 9.368426 7.234358 8.165412 39 H 6.775449 9.895433 11.082030 9.497840 10.454988 40 H 7.123141 9.273530 8.913075 9.030836 9.981008 41 H 4.918536 7.251018 6.642392 6.581308 7.521470 42 H 5.267483 6.497749 2.223916 3.351864 3.512631 43 H 4.666323 6.966999 3.798553 2.601280 2.690453 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197789 6.630625 6.149566 0.000000 10 N 15.698816 14.237260 13.664999 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830941 15.431816 12 C 1.321305 2.197955 1.339576 7.200833 14.602647 13 C 3.608948 2.433211 1.453655 4.892247 12.323687 14 C 4.483188 2.890339 2.442517 3.774899 11.368312 15 C 4.964554 3.795857 3.315032 3.604281 10.971850 16 C 5.587168 4.289733 4.231778 4.024609 11.128680 17 C 6.168118 5.235846 5.155984 4.838970 11.391421 18 C 6.431862 5.899141 5.522094 5.126822 11.275094 19 C 5.688334 5.399739 4.754697 5.073167 11.463808 20 C 4.802530 4.315980 3.553870 4.522300 11.463150 21 C 5.792964 4.353258 3.768779 2.409294 9.945577 22 C 7.090658 5.402207 5.044668 1.299105 8.870257 23 C 9.187262 7.247414 7.169116 2.303202 7.766191 24 C 9.310066 7.570347 7.251759 1.377652 6.860294 25 C 10.641119 8.983553 8.579168 2.458621 5.385850 26 C 11.817303 10.044951 9.752061 3.743089 4.826389 27 C 13.052225 11.344985 10.983850 4.878467 3.505831 28 C 13.232854 11.694424 11.182820 5.072183 2.591206 29 C 12.202503 10.805752 10.184518 4.219951 3.506281 30 C 10.875389 9.433790 8.845816 2.835799 4.827456 31 C 14.591869 13.098998 12.550733 6.472170 1.157525 32 H 2.150521 2.099984 3.132929 8.589198 16.196257 33 H 2.149191 3.226975 2.128950 7.345681 14.520828 34 H 5.902446 4.280870 4.497680 4.101707 11.203320 35 H 7.463903 6.980634 6.605410 5.586088 11.055872 36 H 6.046469 4.896415 4.044287 2.566752 9.704593 37 H 10.040480 8.017381 8.055472 3.346272 7.734409 38 H 11.857229 9.960719 9.809698 4.102906 5.626905 39 H 13.960137 12.182615 11.890695 5.843229 3.488310 40 H 12.521686 11.278938 10.552400 4.848549 3.489127 41 H 10.100610 8.806550 8.111307 2.457408 5.644117 42 H 3.934462 3.309120 2.068724 4.954273 12.123412 43 H 4.151328 2.778068 2.083241 5.079167 12.380132 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070878 3.611971 1.516217 0.000000 15 C 4.720410 4.144172 2.695961 1.568029 0.000000 16 C 5.116113 5.057253 3.898161 2.589647 1.478376 17 C 5.834086 5.739294 4.984111 3.819859 2.449499 18 C 6.396795 5.871431 5.300929 4.368287 2.816579 19 C 5.874138 4.961414 4.502991 3.884631 2.437680 20 C 4.942295 3.921692 3.176063 2.672463 1.468741 21 C 5.500247 4.800073 2.594258 1.467357 1.580396 22 C 6.622996 6.176974 3.871093 2.617111 2.687372 23 C 8.502926 8.397720 6.064539 4.789385 4.902356 24 C 8.808756 8.382766 6.024623 4.833282 4.740780 25 C 10.211155 9.655174 7.301396 6.185110 5.972676 26 C 11.292218 10.882411 8.499426 7.339251 7.181345 27 C 12.584875 12.072701 9.697340 8.585145 8.354917 28 C 12.902897 12.175616 9.859305 8.844167 8.507583 29 C 11.977556 11.100224 8.855134 7.920847 7.522639 30 C 10.613631 9.797177 7.528477 6.552865 6.197506 31 C 14.299354 13.510923 11.215759 10.236600 9.862971 32 H 1.080589 3.137197 4.464567 4.892096 5.500281 33 H 3.150964 1.079889 2.879939 4.054622 4.431474 34 H 5.195457 5.483853 4.174846 2.766726 2.218490 35 H 7.452636 6.918498 6.345357 5.378027 3.813726 36 H 5.973170 4.902594 2.750845 2.174911 2.208852 37 H 9.268208 9.315227 7.001959 5.728536 5.882085 38 H 11.217598 11.003676 8.618652 7.404146 7.349991 39 H 13.432580 13.013944 10.621381 9.482135 9.287138 40 H 12.407872 11.373669 9.223771 8.393307 7.924264 41 H 9.942430 8.981324 6.797552 5.919196 5.502554 42 H 4.148715 2.668301 1.085132 2.174787 2.907818 43 H 3.892973 3.180758 1.092709 2.117050 3.557992 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411875 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638991 3.743041 4.083675 3.662323 2.647691 22 C 3.118505 4.179508 4.711687 4.634074 3.879970 23 C 4.785103 5.670696 6.420050 6.697617 6.157696 24 C 4.861947 5.630247 6.080743 6.236844 5.774348 25 C 6.107164 6.701695 6.966662 7.141406 6.828175 26 C 7.154812 7.721373 8.096295 8.395795 8.118061 27 C 8.359795 8.825091 9.067495 9.361551 9.174383 28 C 8.657955 9.038384 9.058906 9.245283 9.130377 29 C 7.822453 8.191563 8.070675 8.128197 8.011270 30 C 6.521067 6.991240 6.966856 7.000833 6.782288 31 C 10.017421 10.326157 10.263353 10.451546 10.405940 32 H 5.663522 6.312475 7.000440 6.629565 5.798407 33 H 5.513515 6.102859 5.985960 4.898875 3.914064 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160209 3.324107 36 H 3.477834 4.397217 4.403817 3.725951 2.718601 37 H 5.620955 6.456389 7.292880 7.671617 7.171152 38 H 7.189863 7.816994 8.373412 8.753927 8.426090 39 H 9.206859 9.664331 9.977444 10.338840 10.161111 40 H 8.326561 8.617603 8.320080 8.282511 8.231972 41 H 5.995576 6.455178 6.287902 6.172291 5.937216 42 H 4.304684 5.236432 5.258283 4.251748 2.951548 43 H 4.680522 5.870299 6.284343 5.535452 4.205971 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615456 2.219634 1.365237 0.000000 25 C 4.864293 3.588323 2.539040 1.474582 0.000000 26 C 6.102827 4.727181 3.023614 2.507566 1.399438 27 C 7.283184 5.975517 4.405987 3.776835 2.419854 28 C 7.447345 6.306965 5.211362 4.269107 2.794645 29 C 6.478541 5.512641 4.953626 3.762260 2.420059 30 C 5.120044 4.128594 3.772887 2.484441 1.398630 31 C 8.822954 7.722896 6.621427 5.702775 4.228325 32 H 6.331460 7.342477 9.050908 9.478813 10.911664 33 H 5.010643 6.458450 8.786973 8.609224 9.785994 34 H 2.952330 3.073065 4.321941 4.696897 6.031593 35 H 4.930413 5.374501 6.848307 6.426029 7.132757 36 H 1.084756 2.125579 4.475312 3.907881 4.939793 37 H 4.931710 3.482991 1.079534 2.208833 2.944551 38 H 6.306999 4.852666 2.724079 2.737087 2.160564 39 H 8.228584 6.869495 5.064266 4.650159 3.401998 40 H 6.932079 6.144224 5.894670 4.629253 3.402385 41 H 4.457905 3.726151 4.039144 2.673908 2.143539 42 H 2.759942 4.148495 6.475200 6.207027 7.351435 43 H 3.058117 4.073785 6.035792 6.087837 7.361691 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421107 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384276 0.000000 31 C 3.716904 2.452468 1.433680 2.452534 3.717610 32 H 11.926125 13.247661 13.643683 12.776303 11.401885 33 H 11.074089 12.194434 12.175012 11.023297 9.775553 34 H 6.936890 8.213871 8.682514 7.986687 6.666558 35 H 8.197763 9.056195 8.980504 8.024445 7.046604 36 H 6.270704 7.329760 7.304826 6.205629 4.916471 37 H 2.911657 4.247231 5.289110 5.314835 4.316034 38 H 1.083651 2.128535 3.381991 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387021 3.865792 3.390328 2.143747 1.082517 42 H 8.631931 9.740282 9.747625 8.640804 7.374773 43 H 8.487812 9.693685 9.917485 8.980610 7.666714 31 32 33 34 35 31 C 0.000000 32 H 15.054351 0.000000 33 H 13.461801 4.166409 0.000000 34 H 10.072800 5.610049 6.085698 0.000000 35 H 10.099298 8.022418 6.978571 4.187793 0.000000 36 H 8.618896 6.900818 4.882182 3.961372 5.185160 37 H 6.628383 9.737057 9.759604 5.032191 7.665983 38 H 4.579107 11.772862 11.295690 6.812324 8.525559 39 H 2.673611 14.052494 13.176703 8.981331 9.941077 40 H 2.673770 13.255157 11.196324 8.610007 8.218387 41 H 4.593538 10.782907 8.885312 6.287674 6.417539 42 H 11.050163 5.198670 2.576495 4.789660 6.249069 43 H 11.272933 4.796777 3.545918 4.768873 7.314009 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634068 2.243047 0.000000 39 H 8.333336 4.693584 2.450806 0.000000 40 H 6.514229 6.336645 4.950920 4.297964 0.000000 41 H 4.097754 4.789958 4.289936 4.949507 2.475359 42 H 2.495238 7.476682 8.882286 10.717210 8.887303 43 H 3.194526 6.906376 8.551574 10.578258 9.394811 41 42 43 41 H 0.000000 42 H 6.536284 0.000000 43 H 7.010363 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202169 0.0637649 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4136777131 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000034 0.000017 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1914. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2831 1701. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3000. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1998 1914. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000931 0.000000036 -0.000000451 2 9 0.000000739 0.000002001 -0.000000384 3 9 0.000001233 -0.000000219 0.000000672 4 8 -0.000000465 -0.000000002 -0.000000274 5 1 -0.000000397 0.000000100 -0.000000180 6 7 0.000000869 -0.000000114 0.000000400 7 7 0.000000015 0.000000014 0.000000168 8 7 0.000000389 -0.000000554 0.000000271 9 7 -0.000000346 -0.000000180 0.000000026 10 7 -0.000000842 -0.000000304 0.000000345 11 6 0.000000345 0.000000102 0.000000156 12 6 0.000000929 -0.000000435 0.000000698 13 6 0.000000386 -0.000000604 0.000000329 14 6 0.000000067 -0.000000493 0.000000066 15 6 0.000000693 0.000000610 0.000000230 16 6 0.000000342 0.000000791 -0.000000248 17 6 0.000000515 0.000001359 -0.000000276 18 6 0.000001335 0.000001349 0.000000149 19 6 0.000001571 0.000000659 0.000000505 20 6 0.000001154 0.000000358 0.000000197 21 6 0.000000072 -0.000000151 0.000000053 22 6 -0.000000304 -0.000000153 -0.000000051 23 6 -0.000001148 0.000000012 -0.000000465 24 6 -0.000000732 -0.000000188 -0.000000394 25 6 -0.000000700 -0.000000285 -0.000000239 26 6 -0.000001161 -0.000000172 -0.000000449 27 6 -0.000001202 -0.000000398 -0.000000518 28 6 -0.000000639 -0.000000367 -0.000000309 29 6 -0.000000182 -0.000000444 -0.000000019 30 6 -0.000000231 -0.000000328 0.000000076 31 6 -0.000000563 -0.000000748 -0.000000401 32 1 0.000000147 0.000000329 -0.000000031 33 1 0.000001288 -0.000000671 0.000000841 34 1 -0.000000100 0.000000919 -0.000000401 35 1 0.000001506 0.000001554 0.000000130 36 1 0.000000372 -0.000000565 0.000000412 37 1 -0.000001569 0.000000202 -0.000000839 38 1 -0.000001537 0.000000059 -0.000000722 39 1 -0.000001535 -0.000000131 -0.000000664 40 1 0.000000117 -0.000000630 0.000000323 41 1 0.000000090 -0.000000504 0.000000286 42 1 0.000000604 -0.000000851 0.000000619 43 1 -0.000000195 -0.000000965 0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002001 RMS 0.000000658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000529 RMS 0.000000108 Search for a local minimum. Step number 66 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 66 DE= 2.18D-11 DEPred=-1.17D-11 R=-1.87D+00 Trust test=-1.87D+00 RLast= 7.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00076 0.00119 0.00195 0.00455 0.00875 Eigenvalues --- 0.01170 0.01524 0.01552 0.01579 0.01830 Eigenvalues --- 0.01861 0.01952 0.02000 0.02014 0.02108 Eigenvalues --- 0.02121 0.02147 0.02170 0.02191 0.02216 Eigenvalues --- 0.02232 0.02237 0.02252 0.02289 0.02394 Eigenvalues --- 0.02433 0.02531 0.02585 0.02617 0.02755 Eigenvalues --- 0.02984 0.03744 0.04106 0.05271 0.05623 Eigenvalues --- 0.05780 0.05880 0.06565 0.06664 0.07528 Eigenvalues --- 0.07676 0.08548 0.09130 0.09974 0.12401 Eigenvalues --- 0.13224 0.14201 0.15651 0.15886 0.15941 Eigenvalues --- 0.15981 0.16000 0.16007 0.16018 0.16119 Eigenvalues --- 0.16536 0.17743 0.19548 0.20364 0.21258 Eigenvalues --- 0.22001 0.22393 0.22892 0.23012 0.23981 Eigenvalues --- 0.24111 0.24276 0.24410 0.24594 0.25001 Eigenvalues --- 0.25186 0.25835 0.26107 0.27197 0.27925 Eigenvalues --- 0.29419 0.29852 0.30711 0.31820 0.32349 Eigenvalues --- 0.33205 0.34209 0.34463 0.35011 0.35099 Eigenvalues --- 0.35274 0.35363 0.35378 0.35447 0.35477 Eigenvalues --- 0.35502 0.35617 0.35705 0.35814 0.35905 Eigenvalues --- 0.36001 0.36202 0.36814 0.40295 0.42172 Eigenvalues --- 0.42761 0.43456 0.43988 0.46044 0.46505 Eigenvalues --- 0.46929 0.47992 0.48272 0.49498 0.49763 Eigenvalues --- 0.50928 0.51364 0.52023 0.52899 0.53557 Eigenvalues --- 0.54473 0.56458 0.57020 0.58995 0.60647 Eigenvalues --- 0.64996 0.67378 1.32791 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-2.28443444D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24047 0.75953 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005534 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 -0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 -0.00000 -0.00000 0.00000 0.00000 2.55793 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 -0.00000 -0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 0.00000 -0.00000 0.00000 0.00000 2.55824 R8 2.49691 0.00000 -0.00000 0.00000 0.00000 2.49691 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 -0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 -0.00000 0.00000 -0.00000 0.00000 2.74701 R13 2.45495 0.00000 -0.00000 0.00000 -0.00000 2.45495 R14 2.60339 0.00000 0.00000 -0.00000 0.00000 2.60339 R15 2.18741 0.00000 0.00000 -0.00000 0.00000 2.18741 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R18 2.86524 0.00000 0.00000 -0.00000 0.00000 2.86524 R19 2.05060 -0.00000 0.00000 -0.00000 0.00000 2.05060 R20 2.06492 -0.00000 -0.00000 0.00000 -0.00000 2.06492 R21 2.96315 0.00000 -0.00000 0.00000 0.00000 2.96315 R22 2.77290 0.00000 0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 0.00000 0.00000 -0.00000 0.00000 2.79373 R24 2.77552 -0.00000 -0.00000 -0.00000 -0.00000 2.77552 R25 2.98652 -0.00000 -0.00000 0.00000 -0.00000 2.98652 R26 2.54025 0.00000 0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 0.00000 0.00000 -0.00000 0.00000 2.73277 R29 2.54930 -0.00000 -0.00000 0.00000 0.00000 2.54930 R30 2.05727 0.00000 0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 -0.00000 -0.00000 0.00000 0.00000 2.51989 R32 2.79168 0.00000 0.00000 -0.00000 0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64456 0.00000 0.00000 -0.00000 0.00000 2.64456 R38 2.64303 0.00000 0.00000 -0.00000 0.00000 2.64303 R39 2.61407 -0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04780 -0.00000 -0.00000 0.00000 -0.00000 2.04780 R41 2.64280 0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 0.00000 -0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 0.00000 -0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 -0.00000 -0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55365 0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.86980 -0.00000 -0.00000 0.00000 -0.00000 1.86980 A3 1.79679 -0.00000 -0.00000 0.00000 -0.00000 1.79679 A4 1.79617 -0.00000 -0.00000 0.00000 0.00000 1.79617 A5 1.90787 0.00000 -0.00000 0.00000 0.00000 1.90787 A6 2.09492 -0.00000 0.00000 -0.00000 0.00000 2.09492 A7 2.28028 -0.00000 -0.00000 0.00000 -0.00000 2.28028 A8 1.95486 -0.00000 -0.00000 0.00000 -0.00000 1.95486 A9 1.99788 0.00000 0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 0.00000 0.00000 -0.00000 0.00000 2.15941 A11 2.12589 -0.00000 -0.00000 0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 0.00000 -0.00000 0.00000 1.92604 A13 2.21201 -0.00000 -0.00000 0.00000 0.00000 2.21201 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 -0.00000 -0.00000 0.00000 -0.00000 1.93104 A16 1.88966 0.00000 -0.00000 0.00000 0.00000 1.88966 A17 1.90191 0.00000 0.00000 -0.00000 0.00000 1.90191 A18 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A19 1.87388 -0.00000 -0.00000 -0.00000 -0.00000 1.87388 A20 1.90505 -0.00000 -0.00000 -0.00000 -0.00000 1.90505 A21 1.97114 -0.00000 0.00000 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A40 2.12803 0.00000 0.00000 -0.00000 -0.00000 2.12803 A41 2.05346 -0.00000 0.00000 -0.00000 0.00000 2.05346 A42 2.11350 0.00000 0.00000 -0.00000 0.00000 2.11350 A43 2.10873 -0.00000 -0.00000 0.00000 -0.00000 2.10873 A44 2.18930 -0.00000 -0.00000 0.00000 -0.00000 2.18930 A45 2.02629 0.00000 0.00000 -0.00000 0.00000 2.02629 A46 2.14644 -0.00000 -0.00000 0.00000 -0.00000 2.14644 A47 1.92981 -0.00000 0.00000 -0.00000 0.00000 1.92981 A48 1.94080 0.00000 0.00000 -0.00000 0.00000 1.94080 A49 1.98896 -0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19489 -0.00000 -0.00000 0.00000 -0.00000 2.19489 A51 2.09906 0.00000 0.00000 -0.00000 0.00000 2.09906 A52 1.93382 -0.00000 -0.00000 0.00000 0.00000 1.93382 A53 2.10020 0.00000 0.00000 -0.00000 0.00000 2.10020 A54 2.24915 0.00000 0.00000 -0.00000 -0.00000 2.24915 A55 1.99344 0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07772 0.00000 0.00000 -0.00000 0.00000 2.07772 A57 2.21202 -0.00000 -0.00000 0.00000 0.00000 2.21202 A58 2.12018 -0.00000 -0.00000 0.00000 0.00000 2.12018 A59 2.08866 0.00000 0.00000 -0.00000 0.00000 2.08866 A60 2.07434 0.00000 0.00000 -0.00000 -0.00000 2.07434 A61 2.10873 0.00000 -0.00000 0.00000 0.00000 2.10873 A62 2.10157 0.00000 -0.00000 0.00000 0.00000 2.10157 A63 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 -0.00000 -0.00000 0.00000 -0.00000 2.09030 A65 2.09876 0.00000 -0.00000 -0.00000 -0.00000 2.09876 A66 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A67 2.09400 0.00000 0.00000 -0.00000 0.00000 2.09400 A68 2.09391 -0.00000 -0.00000 0.00000 -0.00000 2.09391 A69 2.09528 0.00000 -0.00000 0.00000 -0.00000 2.09528 A70 2.09017 -0.00000 -0.00000 0.00000 0.00000 2.09017 A71 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A72 2.09932 0.00000 -0.00000 -0.00000 -0.00000 2.09932 A73 2.10883 -0.00000 -0.00000 0.00000 0.00000 2.10883 A74 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A75 2.09790 -0.00000 -0.00000 -0.00000 -0.00000 2.09790 A76 3.14156 0.00000 0.00000 -0.00000 0.00000 3.14156 A77 3.14184 -0.00000 -0.00000 0.00000 -0.00000 3.14184 D1 0.00920 -0.00000 -0.00000 -0.00000 -0.00000 0.00920 D2 3.12517 0.00000 0.00000 -0.00000 -0.00000 3.12516 D3 -0.00783 0.00000 0.00000 -0.00000 -0.00000 -0.00783 D4 3.14006 -0.00000 -0.00000 -0.00001 -0.00001 3.14005 D5 -0.81324 0.00000 -0.00000 0.00000 -0.00000 -0.81324 D6 1.73350 0.00000 -0.00000 0.00000 -0.00000 1.73350 D7 2.95449 -0.00000 -0.00000 0.00000 -0.00000 2.95449 D8 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13399 -0.00000 -0.00000 0.00000 -0.00000 3.13399 D10 0.00769 -0.00000 -0.00000 0.00000 0.00000 0.00769 D11 -3.13188 0.00000 -0.00000 -0.00000 -0.00000 -3.13188 D12 -0.00010 -0.00000 -0.00000 0.00000 0.00000 -0.00010 D13 3.12649 -0.00000 0.00000 -0.00000 0.00000 3.12649 D14 0.00525 0.00000 0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 0.00000 0.00000 -0.00000 0.00000 -3.13693 D16 -0.00506 0.00000 0.00000 -0.00000 -0.00000 -0.00506 D17 3.13461 0.00000 0.00000 -0.00000 0.00000 3.13461 D18 -3.12953 0.00000 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0.00000 -0.92345 D37 2.85992 0.00000 -0.00000 0.00000 0.00000 2.85992 D38 1.55136 0.00000 0.00000 0.00000 0.00000 1.55136 D39 -0.03814 0.00000 0.00000 -0.00000 0.00000 -0.03814 D40 -2.56369 0.00000 0.00000 -0.00000 0.00000 -2.56369 D41 2.45032 -0.00000 0.00000 -0.00000 0.00000 2.45032 D42 -0.07523 -0.00000 0.00000 -0.00000 0.00000 -0.07523 D43 0.10053 0.00000 -0.00000 0.00000 -0.00000 0.10053 D44 2.67384 0.00000 -0.00000 0.00000 -0.00000 2.67384 D45 -2.36174 -0.00000 -0.00000 0.00000 -0.00000 -2.36174 D46 0.21157 0.00000 -0.00000 0.00000 -0.00000 0.21157 D47 -2.85263 -0.00000 -0.00000 0.00000 -0.00000 -2.85263 D48 0.30341 0.00000 0.00000 0.00000 0.00000 0.30341 D49 -0.25728 -0.00000 -0.00000 0.00000 -0.00000 -0.25728 D50 2.89876 0.00000 -0.00000 0.00000 0.00000 2.89876 D51 2.32186 -0.00000 -0.00000 0.00000 -0.00000 2.32186 D52 -0.80530 -0.00000 0.00000 0.00000 0.00000 -0.80530 D53 0.03045 -0.00000 0.00000 -0.00000 0.00000 0.03045 D54 3.04216 0.00000 0.00000 -0.00000 0.00000 3.04216 D55 -2.52106 0.00000 0.00000 -0.00000 0.00000 -2.52106 D56 0.49064 0.00000 0.00000 -0.00000 0.00000 0.49064 D57 1.19108 0.00000 0.00000 -0.00000 0.00000 1.19108 D58 -2.08040 0.00000 0.00000 -0.00000 0.00000 -2.08040 D59 -0.21496 0.00000 0.00000 -0.00000 0.00000 -0.21496 D60 -2.56676 0.00000 0.00000 -0.00000 0.00000 -2.56676 D61 2.31334 0.00000 0.00000 -0.00000 0.00000 2.31334 D62 -0.03847 0.00000 0.00000 -0.00000 0.00000 -0.03847 D63 3.13311 0.00000 0.00000 -0.00000 0.00000 3.13311 D64 -0.20402 0.00000 0.00000 -0.00000 0.00000 -0.20402 D65 -0.02306 0.00000 -0.00000 0.00000 -0.00000 -0.02306 D66 2.92299 -0.00000 -0.00000 0.00000 -0.00000 2.92299 D67 -2.84909 -0.00000 -0.00000 -0.00000 -0.00000 -2.84909 D68 0.46852 -0.00000 0.00000 -0.00000 -0.00000 0.46852 D69 0.48412 0.00000 0.00000 -0.00000 0.00000 0.48412 D70 -2.48146 0.00000 0.00000 -0.00000 0.00000 -2.48146 D71 -0.25695 -0.00000 -0.00000 0.00000 -0.00000 -0.25695 D72 2.69625 -0.00000 -0.00000 0.00000 -0.00000 2.69625 D73 2.76717 0.00000 -0.00000 0.00000 -0.00000 2.76717 D74 -0.24004 -0.00000 -0.00000 0.00000 -0.00000 -0.24004 D75 -0.09104 0.00000 0.00002 -0.00001 0.00001 -0.09102 D76 3.02345 0.00000 0.00002 -0.00001 0.00001 3.02346 D77 1.24798 0.00000 0.00002 -0.00001 0.00001 1.24799 D78 -1.92073 0.00000 0.00002 -0.00001 0.00001 -1.92071 D79 -2.68765 0.00000 0.00002 -0.00001 0.00001 -2.68764 D80 0.42683 0.00000 0.00002 -0.00001 0.00001 0.42684 D81 0.00533 -0.00000 -0.00000 0.00000 0.00000 0.00533 D82 -3.13557 -0.00000 -0.00000 0.00000 -0.00000 -3.13557 D83 3.13995 0.00000 0.00000 0.00001 0.00001 3.13996 D84 -0.00095 -0.00000 -0.00000 0.00001 0.00000 -0.00095 D85 3.14100 -0.00000 -0.00000 0.00009 0.00008 3.14108 D86 -0.00061 0.00000 -0.00000 0.00008 0.00008 -0.00053 D87 -0.00132 0.00000 -0.00000 0.00009 0.00009 -0.00123 D88 3.14026 0.00000 0.00000 0.00009 0.00009 3.14035 D89 -3.14152 0.00000 0.00000 0.00000 0.00001 -3.14151 D90 0.00022 0.00000 0.00000 0.00001 0.00001 0.00023 D91 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D92 -3.14136 -0.00000 -0.00000 0.00001 0.00001 -3.14135 D93 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D94 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D95 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D96 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D98 3.14149 -0.00000 -0.00000 0.00000 0.00000 3.14149 D99 3.14123 0.00000 0.00000 -0.00001 -0.00001 3.14122 D100 -0.00025 0.00000 0.00000 -0.00001 -0.00000 -0.00025 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14127 D103 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D104 0.00020 -0.00000 -0.00000 -0.00000 -0.00000 0.00020 D105 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D106 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D108 -0.00022 0.00000 0.00000 -0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 -0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000318 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-4.536011D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733207 5.276125 7.319192 2 9 0 -1.124123 7.878296 3.771778 3 9 0 3.834252 9.718506 3.961298 4 8 0 3.139158 5.677386 4.877619 5 1 0 3.376278 5.429701 3.957924 6 7 0 5.318385 7.406719 0.969503 7 7 0 4.494918 6.002085 2.518947 8 7 0 4.996981 7.113139 3.110086 9 7 0 2.017010 7.547525 8.471826 10 7 0 -0.448296 9.374264 15.437641 11 6 0 4.707992 6.228365 1.237045 12 6 0 5.478153 7.936520 2.169351 13 6 0 4.934098 7.260018 4.554934 14 6 0 3.530488 6.987240 5.059301 15 6 0 2.380842 8.044491 4.920565 16 6 0 1.044648 7.520222 4.566553 17 6 0 0.090943 8.347748 4.105429 18 6 0 0.283538 9.778269 4.193621 19 6 0 1.558999 10.217540 4.182515 20 6 0 2.589625 9.395840 4.384405 21 6 0 3.039687 7.615083 6.291398 22 6 0 2.290593 6.927855 7.363298 23 6 0 1.090183 5.482070 8.895651 24 6 0 1.333278 6.743648 9.357387 25 6 0 0.942623 7.293546 10.668644 26 6 0 0.246542 6.522478 11.606382 27 6 0 -0.113320 7.052184 12.832534 28 6 0 0.221025 8.374219 13.142807 29 6 0 0.916119 9.154778 12.215189 30 6 0 1.270854 8.614312 10.991146 31 6 0 -0.149402 8.927590 14.412454 32 1 0 4.413046 5.519286 0.476856 33 1 0 5.925058 8.892364 2.399130 34 1 0 0.837720 6.466657 4.694934 35 1 0 -0.579325 10.398511 4.430149 36 1 0 3.646763 8.420245 6.691237 37 1 0 0.580659 4.667206 9.387357 38 1 0 -0.020417 5.496252 11.383014 39 1 0 -0.652351 6.446759 13.551802 40 1 0 1.175078 10.179331 12.455942 41 1 0 1.809214 9.212560 10.267192 42 1 0 5.278839 8.256591 4.810876 43 1 0 5.595439 6.522471 5.016090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245929 0.000000 3 F 5.951856 5.292237 0.000000 4 O 2.845872 4.923663 4.201601 0.000000 5 H 3.744514 5.126780 4.313189 0.981536 0.000000 6 N 7.596807 7.041380 4.061754 4.797186 4.075665 7 N 5.585375 6.055029 4.040871 2.739863 1.910402 8 N 5.634130 6.204128 2.977321 2.938889 2.485854 9 N 2.562883 5.662735 5.325447 4.204160 5.167988 10 N 9.352161 11.780790 12.254190 11.749502 12.726777 11 C 6.837296 6.569681 4.512877 4.002324 3.132812 12 C 6.900955 6.794204 3.014790 4.231938 3.728406 13 C 4.671473 6.139840 2.757939 2.414676 2.476547 14 C 3.356373 4.910916 2.959340 1.379081 1.913828 15 C 3.719771 3.692168 2.415558 2.485976 2.958834 16 C 3.617611 2.337402 3.602870 2.807095 3.190173 17 C 4.739216 1.344653 3.988999 4.125376 4.396610 18 C 5.669218 2.401948 3.558809 5.043775 5.341408 19 C 5.855483 3.583282 2.339818 4.857270 5.126046 20 C 5.130154 4.058346 1.353599 3.791061 4.065829 21 C 2.869491 4.873918 3.238068 2.400695 3.214699 22 C 1.743800 5.046051 4.663069 2.909009 3.875532 23 C 1.714968 6.074464 7.058692 4.514535 5.441518 24 C 2.543188 6.206872 6.649994 4.946356 5.920684 25 C 3.989215 7.223581 7.696131 6.400992 7.377693 26 C 4.705695 8.068332 9.029594 7.372764 8.335965 27 C 6.079555 9.154314 10.069331 8.703410 9.673078 28 C 6.767524 9.480060 9.958043 9.170700 10.148294 29 C 6.299394 8.779702 8.772685 8.418675 9.386746 30 C 4.984025 7.641786 7.563664 7.035005 8.002547 31 C 8.197059 10.736623 11.212569 10.596770 11.574232 32 H 7.352430 6.861609 5.487238 4.584158 3.633284 33 H 7.406471 7.252823 2.737581 4.923437 4.573418 34 H 3.017614 2.587232 4.482405 2.439865 2.839496 35 H 6.319273 2.661154 4.490200 6.026307 6.368584 36 H 3.733834 5.619457 3.028729 3.327183 4.060481 37 H 2.444679 6.689701 8.095901 5.282434 6.154317 38 H 4.431512 8.051286 9.368445 7.234354 8.165410 39 H 6.775448 9.895490 11.082044 9.497838 10.454987 40 H 7.123141 9.273391 8.913054 9.030841 9.981010 41 H 4.918537 7.250870 6.642368 6.581314 7.521474 42 H 5.267479 6.497749 2.223917 3.351864 3.512631 43 H 4.666315 6.966999 3.798553 2.601280 2.690453 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197789 6.630625 6.149567 0.000000 10 N 15.698817 14.237262 13.665005 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830940 15.431815 12 C 1.321305 2.197955 1.339576 7.200835 14.602652 13 C 3.608948 2.433211 1.453655 4.892250 12.323698 14 C 4.483189 2.890338 2.442517 3.774899 11.368314 15 C 4.964555 3.795854 3.315032 3.604276 10.971837 16 C 5.587171 4.289731 4.231778 4.024598 11.128653 17 C 6.168121 5.235844 5.155985 4.838958 11.391380 18 C 6.431864 5.899138 5.522093 5.126810 11.275051 19 C 5.688333 5.399735 4.754695 5.073159 11.463779 20 C 4.802529 4.315976 3.553868 4.522296 11.463135 21 C 5.792965 4.353257 3.768779 2.409295 9.945578 22 C 7.090659 5.402206 5.044668 1.299105 8.870257 23 C 9.187262 7.247413 7.169116 2.303202 7.766191 24 C 9.310066 7.570346 7.251759 1.377652 6.860295 25 C 10.641120 8.983553 8.579170 2.458622 5.385850 26 C 11.817304 10.044948 9.752056 3.743089 4.826389 27 C 13.052226 11.344983 10.983847 4.878467 3.505831 28 C 13.232855 11.694425 11.182825 5.072184 2.591205 29 C 12.202504 10.805757 10.184529 4.219951 3.506280 30 C 10.875390 9.433794 8.845827 2.835799 4.827455 31 C 14.591870 13.099000 12.550738 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589196 16.196253 33 H 2.149191 3.226975 2.128950 7.345684 14.520835 34 H 5.902450 4.280870 4.497681 4.101696 11.203293 35 H 7.463905 6.980630 6.605409 5.586074 11.055819 36 H 6.046469 4.896413 4.044287 2.566755 9.704600 37 H 10.040480 8.017380 8.055471 3.346272 7.734409 38 H 11.857229 9.960712 9.809686 4.102906 5.626905 39 H 13.960138 12.182611 11.890687 5.843229 3.488311 40 H 12.521687 11.278944 10.552417 4.848549 3.489127 41 H 10.100611 8.806557 8.111325 2.457409 5.644116 42 H 3.934462 3.309119 2.068724 4.954277 12.123424 43 H 4.151327 2.778069 2.083241 5.079174 12.380153 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070878 3.611972 1.516218 0.000000 15 C 4.720409 4.144173 2.695961 1.568029 0.000000 16 C 5.116112 5.057256 3.898162 2.589647 1.478376 17 C 5.834086 5.739298 4.984111 3.819859 2.449499 18 C 6.396793 5.871434 5.300929 4.368287 2.816579 19 C 5.874135 4.961416 4.502991 3.884631 2.437680 20 C 4.942292 3.921692 3.176062 2.672463 1.468741 21 C 5.500246 4.800073 2.594257 1.467357 1.580396 22 C 6.622996 6.176975 3.871093 2.617111 2.687371 23 C 8.502926 8.397721 6.064537 4.789385 4.902357 24 C 8.808755 8.382768 6.024625 4.833282 4.740777 25 C 10.211154 9.655176 7.301400 6.185111 5.972671 26 C 11.292218 10.882409 8.499416 7.339249 7.181358 27 C 12.584875 12.072700 9.697334 8.585144 8.354925 28 C 12.902896 12.175619 9.859314 8.844169 8.507573 29 C 11.977555 11.100233 8.855156 7.920851 7.522612 30 C 10.613630 9.797185 7.528499 6.552869 6.197477 31 C 14.299353 13.510928 11.215769 10.236602 9.862959 32 H 1.080589 3.137197 4.464567 4.892095 5.500279 33 H 3.150964 1.079889 2.879938 4.054624 4.431478 34 H 5.195459 5.483857 4.174846 2.766726 2.218490 35 H 7.452634 6.918500 6.345356 5.378026 3.813726 36 H 5.973169 4.902594 2.750845 2.174911 2.208852 37 H 9.268208 9.315227 7.001958 5.728535 5.882086 38 H 11.217599 11.003670 8.618629 7.404141 7.350021 39 H 13.432580 13.013941 10.621367 9.482132 9.287155 40 H 12.407871 11.373680 9.223803 8.393313 7.924223 41 H 9.942428 8.981337 6.797589 5.919203 5.502505 42 H 4.148715 2.668301 1.085132 2.174787 2.907818 43 H 3.892973 3.180757 1.092709 2.117050 3.557992 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411875 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638991 3.743040 4.083675 3.662323 2.647692 22 C 3.118502 4.179505 4.711685 4.634073 3.879970 23 C 4.785105 5.670698 6.420053 6.697620 6.157699 24 C 4.861940 5.630239 6.080736 6.236841 5.774346 25 C 6.107152 6.701678 6.966646 7.141396 6.828170 26 C 7.154835 7.721406 8.096330 8.395823 8.118078 27 C 8.359808 8.825110 9.067516 9.361569 9.174394 28 C 8.657933 9.038353 9.058873 9.245261 9.130366 29 C 7.822399 8.191484 8.070592 8.128137 8.011236 30 C 6.521012 6.991161 6.966773 7.000773 6.782254 31 C 10.017395 10.326119 10.263315 10.451520 10.405926 32 H 5.663521 6.312473 7.000437 6.629561 5.798402 33 H 5.513519 6.102865 5.985965 4.898880 3.914067 34 H 1.081343 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477833 4.397216 4.403816 3.725952 2.718602 37 H 5.620955 6.456390 7.292882 7.671619 7.171154 38 H 7.189920 7.817075 8.373495 8.753988 8.426127 39 H 9.206890 9.664378 9.977494 10.338878 10.161134 40 H 8.326484 8.617488 8.319954 8.282418 8.231920 41 H 5.995486 6.455050 6.287764 6.172187 5.937155 42 H 4.304684 5.236433 5.258283 4.251748 2.951548 43 H 4.680522 5.870299 6.284343 5.535452 4.205971 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615456 2.219634 1.365237 0.000000 25 C 4.864293 3.588323 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507567 1.399438 27 C 7.283184 5.975517 4.405987 3.776835 2.419854 28 C 7.447345 6.306965 5.211362 4.269107 2.794645 29 C 6.478542 5.512641 4.953626 3.762260 2.420059 30 C 5.120045 4.128594 3.772887 2.484441 1.398630 31 C 8.822954 7.722896 6.621427 5.702775 4.228325 32 H 6.331459 7.342476 9.050907 9.478811 10.911662 33 H 5.010645 6.458451 8.786974 8.609226 9.785997 34 H 2.952328 3.073062 4.321940 4.696889 6.031580 35 H 4.930413 5.374499 6.848310 6.426021 7.132738 36 H 1.084756 2.125580 4.475311 3.907883 4.939796 37 H 4.931710 3.482991 1.079534 2.208833 2.944551 38 H 6.306999 4.852666 2.724079 2.737088 2.160564 39 H 8.228584 6.869495 5.064266 4.650159 3.401998 40 H 6.932080 6.144224 5.894670 4.629253 3.402385 41 H 4.457907 3.726151 4.039144 2.673909 2.143539 42 H 2.759941 4.148495 6.475198 6.207029 7.351439 43 H 3.058117 4.073786 6.035790 6.087840 7.361699 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421107 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384277 0.000000 31 C 3.716904 2.452468 1.433680 2.452534 3.717610 32 H 11.926127 13.247662 13.643680 12.776297 11.401879 33 H 11.074087 12.194433 12.175018 11.023309 9.775565 34 H 6.936910 8.213881 8.682492 7.986637 6.666506 35 H 8.197805 9.056221 8.980463 8.024342 7.046503 36 H 6.270699 7.329758 7.304831 6.205643 4.916485 37 H 2.911656 4.247231 5.289110 5.314835 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631921 9.740275 9.747635 8.640828 7.374798 43 H 8.487794 9.693674 9.917501 8.980651 7.666755 31 32 33 34 35 31 C 0.000000 32 H 15.054347 0.000000 33 H 13.461808 4.166409 0.000000 34 H 10.072775 5.610049 6.085703 0.000000 35 H 10.099250 8.022415 6.978576 4.187793 0.000000 36 H 8.618902 6.900817 4.882183 3.961370 5.185159 37 H 6.628383 9.737056 9.759604 5.032189 7.665985 38 H 4.579107 11.772867 11.295681 6.812378 8.525658 39 H 2.673611 14.052497 13.176699 8.981359 9.941138 40 H 2.673770 13.255148 11.196342 8.609936 8.218231 41 H 4.593537 10.782898 8.885331 6.287594 6.417372 42 H 11.050174 5.198670 2.576495 4.789661 6.249069 43 H 11.272952 4.796778 3.545916 4.768873 7.314009 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634057 2.243046 0.000000 39 H 8.333329 4.693584 2.450805 0.000000 40 H 6.514249 6.336645 4.950920 4.297964 0.000000 41 H 4.097780 4.789959 4.289936 4.949507 2.475359 42 H 2.495237 7.476681 8.882262 10.717196 8.887340 43 H 3.194527 6.906374 8.551531 10.578232 9.394871 41 42 43 41 H 0.000000 42 H 6.536325 0.000000 43 H 7.010431 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202175 0.0637650 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4141238178 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000050 0.000041 -0.000027 Rot= 1.000000 -0.000001 0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3308 1211. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1142. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 1162 218. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000947 0.000000168 -0.000000497 2 9 0.000000598 0.000001943 -0.000000464 3 9 0.000001344 -0.000000136 0.000000663 4 8 -0.000000479 0.000000011 -0.000000165 5 1 -0.000000384 0.000000076 -0.000000256 6 7 0.000000845 -0.000000166 0.000000518 7 7 0.000000023 -0.000000165 0.000000131 8 7 0.000000384 -0.000000441 0.000000375 9 7 -0.000000210 -0.000000243 -0.000000042 10 7 -0.000000742 -0.000000398 0.000000232 11 6 0.000000431 0.000000182 0.000000078 12 6 0.000000922 -0.000000412 0.000000516 13 6 0.000000318 -0.000000649 0.000000424 14 6 0.000000064 -0.000000305 0.000000065 15 6 0.000000479 0.000000390 0.000000206 16 6 0.000000413 0.000000808 -0.000000195 17 6 0.000000793 0.000001402 -0.000000183 18 6 0.000001254 0.000001285 0.000000110 19 6 0.000001508 0.000000758 0.000000445 20 6 0.000001141 0.000000251 0.000000348 21 6 0.000000003 -0.000000188 0.000000070 22 6 -0.000000253 -0.000000141 -0.000000110 23 6 -0.000001179 -0.000000038 -0.000000478 24 6 -0.000000787 -0.000000148 -0.000000339 25 6 -0.000000730 -0.000000272 -0.000000244 26 6 -0.000001203 -0.000000160 -0.000000422 27 6 -0.000001178 -0.000000316 -0.000000542 28 6 -0.000000643 -0.000000338 -0.000000206 29 6 -0.000000188 -0.000000538 0.000000036 30 6 -0.000000223 -0.000000284 0.000000094 31 6 -0.000000606 -0.000000700 -0.000000395 32 1 0.000000184 0.000000330 -0.000000007 33 1 0.000001256 -0.000000662 0.000000834 34 1 -0.000000088 0.000001005 -0.000000411 35 1 0.000001525 0.000001566 0.000000101 36 1 0.000000361 -0.000000576 0.000000384 37 1 -0.000001595 0.000000177 -0.000000820 38 1 -0.000001569 0.000000053 -0.000000748 39 1 -0.000001543 -0.000000138 -0.000000676 40 1 0.000000157 -0.000000643 0.000000327 41 1 0.000000105 -0.000000508 0.000000280 42 1 0.000000601 -0.000000855 0.000000606 43 1 -0.000000160 -0.000000984 0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001943 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000368 RMS 0.000000043 Search for a local minimum. Step number 67 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 67 DE= -6.78D-11 DEPred=-4.54D-11 R= 1.49D+00 Trust test= 1.49D+00 RLast= 1.75D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00054 0.00207 0.00255 0.00340 0.00923 Eigenvalues --- 0.01234 0.01520 0.01535 0.01576 0.01826 Eigenvalues --- 0.01863 0.01956 0.01983 0.02032 0.02112 Eigenvalues --- 0.02130 0.02144 0.02171 0.02188 0.02217 Eigenvalues --- 0.02230 0.02235 0.02252 0.02288 0.02406 Eigenvalues --- 0.02441 0.02532 0.02583 0.02615 0.02760 Eigenvalues --- 0.02806 0.03731 0.04239 0.05269 0.05614 Eigenvalues --- 0.05751 0.05870 0.06610 0.06667 0.07534 Eigenvalues --- 0.07746 0.08422 0.09209 0.10291 0.12541 Eigenvalues --- 0.13092 0.14312 0.15638 0.15887 0.15945 Eigenvalues --- 0.15990 0.16001 0.16004 0.16019 0.16127 Eigenvalues --- 0.16519 0.17837 0.19614 0.20351 0.21227 Eigenvalues --- 0.21995 0.22285 0.22904 0.22970 0.23987 Eigenvalues --- 0.24138 0.24291 0.24386 0.24585 0.24988 Eigenvalues --- 0.25164 0.25840 0.26209 0.26821 0.27965 Eigenvalues --- 0.29373 0.29865 0.30672 0.31892 0.32329 Eigenvalues --- 0.33216 0.34185 0.34423 0.35008 0.35107 Eigenvalues --- 0.35280 0.35341 0.35383 0.35449 0.35478 Eigenvalues --- 0.35504 0.35618 0.35700 0.35813 0.35930 Eigenvalues --- 0.36002 0.36213 0.36826 0.40374 0.42202 Eigenvalues --- 0.42761 0.43697 0.44080 0.46028 0.46282 Eigenvalues --- 0.46938 0.48153 0.48309 0.49323 0.49714 Eigenvalues --- 0.51117 0.51343 0.51944 0.52865 0.53681 Eigenvalues --- 0.54389 0.56462 0.57152 0.59129 0.60694 Eigenvalues --- 0.65009 0.67683 1.31656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-2.40838167D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.88840 0.11160 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003993 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 -0.00000 0.00000 -0.00000 3.29530 R2 3.24082 0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R4 2.55793 0.00000 -0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 -0.00000 0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 -0.00000 0.00000 0.00000 2.49691 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 0.00000 -0.00000 0.00000 0.00000 2.60339 R15 2.18741 0.00000 -0.00000 0.00000 0.00000 2.18741 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 0.00000 -0.00000 0.00000 0.00000 2.86524 R19 2.05060 -0.00000 -0.00000 0.00000 0.00000 2.05060 R20 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96315 0.00000 -0.00000 -0.00000 -0.00000 2.96314 R22 2.77290 0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 -0.00000 -0.00000 0.00000 0.00000 2.79373 R24 2.77552 -0.00000 0.00000 -0.00000 -0.00000 2.77552 R25 2.98652 -0.00000 0.00000 0.00000 0.00000 2.98652 R26 2.54025 0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 -0.00000 -0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 0.00000 -0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 -0.00000 0.00000 0.00000 0.00000 2.05727 R31 2.51989 0.00000 -0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 -0.00000 -0.00000 0.00000 0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 0.00000 -0.00000 0.00000 0.00000 2.64456 R38 2.64303 0.00000 -0.00000 0.00000 0.00000 2.64303 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 0.00000 0.00000 2.70926 R45 2.61590 -0.00000 -0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79617 -0.00000 -0.00000 -0.00000 -0.00000 1.79617 A5 1.90787 -0.00000 -0.00000 0.00000 -0.00000 1.90787 A6 2.09492 0.00000 -0.00000 0.00000 0.00000 2.09492 A7 2.28028 0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 -0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99788 0.00000 0.00000 0.00000 0.00000 1.99788 A10 2.15941 -0.00000 -0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 -0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 0.00000 -0.00000 0.00000 0.00000 1.92604 A13 2.21201 -0.00000 -0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93104 -0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88966 -0.00000 -0.00000 -0.00000 -0.00000 1.88966 A17 1.90191 0.00000 -0.00000 0.00000 0.00000 1.90191 A18 1.96153 0.00000 -0.00000 0.00000 -0.00000 1.96153 A19 1.87388 -0.00000 0.00000 0.00000 0.00000 1.87388 A20 1.90505 -0.00000 0.00000 -0.00000 -0.00000 1.90505 A21 1.97114 0.00000 -0.00000 0.00000 0.00000 1.97115 A22 2.00502 -0.00000 -0.00000 0.00000 0.00000 2.00502 A23 2.00656 -0.00000 -0.00000 0.00000 0.00000 2.00656 A24 2.12703 -0.00000 0.00000 -0.00000 -0.00000 2.12703 A25 2.10828 0.00000 0.00000 -0.00000 -0.00000 2.10828 A26 2.03169 -0.00000 -0.00000 0.00000 0.00000 2.03169 A27 2.15129 -0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94695 0.00000 0.00000 -0.00000 -0.00000 1.94695 A29 2.08076 -0.00000 0.00000 -0.00000 -0.00000 2.08076 A30 2.10293 0.00000 -0.00000 0.00000 0.00000 2.10293 A31 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A32 2.08294 0.00000 0.00000 -0.00000 -0.00000 2.08294 A33 2.09989 0.00000 -0.00000 0.00000 0.00000 2.09989 A34 2.10749 0.00000 -0.00000 0.00000 0.00000 2.10749 A35 2.07241 -0.00000 0.00000 -0.00000 -0.00000 2.07241 A36 2.08697 0.00000 0.00000 -0.00000 -0.00000 2.08697 A37 2.03479 -0.00000 0.00000 -0.00000 -0.00000 2.03479 A38 2.06154 0.00000 0.00000 0.00000 0.00000 2.06154 A39 2.17201 0.00000 -0.00000 -0.00000 -0.00000 2.17201 A40 2.12803 0.00000 0.00000 0.00000 0.00000 2.12803 A41 2.05346 -0.00000 -0.00000 0.00000 0.00000 2.05346 A42 2.11350 0.00000 -0.00000 0.00000 0.00000 2.11350 A43 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A44 2.18930 -0.00000 0.00000 -0.00000 -0.00000 2.18929 A45 2.02629 -0.00000 -0.00000 0.00000 0.00000 2.02629 A46 2.14644 -0.00000 0.00000 -0.00000 -0.00000 2.14644 A47 1.92981 -0.00000 -0.00000 0.00000 0.00000 1.92981 A48 1.94080 0.00000 -0.00000 0.00000 0.00000 1.94081 A49 1.98896 -0.00000 -0.00000 -0.00000 -0.00000 1.98896 A50 2.19489 -0.00000 0.00000 -0.00000 -0.00000 2.19489 A51 2.09906 0.00000 -0.00000 0.00000 0.00000 2.09906 A52 1.93382 -0.00000 -0.00000 -0.00000 -0.00000 1.93382 A53 2.10020 0.00000 -0.00000 0.00000 0.00000 2.10020 A54 2.24915 0.00000 0.00000 0.00000 0.00000 2.24915 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07772 0.00000 -0.00000 0.00000 0.00000 2.07772 A57 2.21202 -0.00000 -0.00000 -0.00000 -0.00000 2.21202 A58 2.12018 -0.00000 -0.00000 -0.00000 -0.00000 2.12018 A59 2.08866 0.00000 -0.00000 0.00000 0.00000 2.08866 A60 2.07434 0.00000 0.00000 0.00000 0.00000 2.07434 A61 2.10873 -0.00000 -0.00000 -0.00000 -0.00000 2.10873 A62 2.10157 0.00000 -0.00000 0.00000 0.00000 2.10157 A63 2.07288 0.00000 0.00000 -0.00000 0.00000 2.07288 A64 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 0.00000 0.00000 -0.00000 -0.00000 2.09876 A66 2.09413 0.00000 -0.00000 0.00000 0.00000 2.09413 A67 2.09400 0.00000 -0.00000 0.00000 0.00000 2.09400 A68 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09528 0.00000 0.00000 -0.00000 -0.00000 2.09528 A70 2.09017 -0.00000 -0.00000 -0.00000 -0.00000 2.09017 A71 2.09369 0.00000 -0.00000 0.00000 0.00000 2.09369 A72 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A73 2.10883 -0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07645 0.00000 -0.00000 0.00000 0.00000 2.07645 A75 2.09790 0.00000 0.00000 -0.00000 -0.00000 2.09790 A76 3.14156 0.00000 -0.00000 0.00000 0.00000 3.14156 A77 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00920 0.00000 0.00000 -0.00000 -0.00000 0.00920 D2 3.12516 0.00000 0.00000 0.00000 0.00000 3.12517 D3 -0.00783 0.00000 0.00000 0.00000 0.00000 -0.00783 D4 3.14005 -0.00000 0.00000 -0.00000 0.00000 3.14005 D5 -0.81324 0.00000 0.00000 0.00000 0.00000 -0.81324 D6 1.73350 0.00000 0.00000 0.00000 0.00000 1.73350 D7 2.95449 -0.00000 0.00000 0.00000 0.00000 2.95449 D8 -0.00820 -0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D10 0.00769 -0.00000 -0.00000 -0.00000 -0.00000 0.00769 D11 -3.13188 0.00000 0.00000 0.00000 0.00000 -3.13188 D12 -0.00010 -0.00000 -0.00000 -0.00000 -0.00000 -0.00010 D13 3.12649 -0.00000 -0.00000 0.00000 0.00000 3.12650 D14 0.00525 0.00000 0.00000 0.00000 0.00000 0.00525 D15 -3.13693 0.00000 -0.00000 0.00000 0.00000 -3.13693 D16 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00505 D17 3.13461 0.00000 -0.00000 -0.00000 -0.00000 3.13461 D18 -3.12953 0.00000 0.00000 -0.00000 -0.00000 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-0.92345 D37 2.85992 -0.00000 -0.00000 -0.00000 -0.00000 2.85992 D38 1.55136 0.00000 -0.00000 -0.00000 -0.00000 1.55136 D39 -0.03814 0.00000 -0.00000 0.00001 0.00001 -0.03813 D40 -2.56369 0.00000 -0.00000 0.00000 0.00000 -2.56368 D41 2.45032 0.00000 -0.00000 0.00001 0.00001 2.45033 D42 -0.07523 0.00000 -0.00000 0.00001 0.00000 -0.07522 D43 0.10053 -0.00000 0.00000 -0.00001 -0.00001 0.10052 D44 2.67384 0.00000 0.00000 -0.00000 -0.00000 2.67384 D45 -2.36174 -0.00000 0.00000 -0.00001 -0.00001 -2.36174 D46 0.21157 -0.00000 0.00000 -0.00000 -0.00000 0.21157 D47 -2.85263 -0.00000 0.00000 -0.00000 -0.00000 -2.85263 D48 0.30341 0.00000 -0.00000 -0.00000 -0.00000 0.30340 D49 -0.25728 -0.00000 0.00000 -0.00000 -0.00000 -0.25728 D50 2.89876 -0.00000 -0.00000 0.00000 0.00000 2.89876 D51 2.32186 -0.00000 0.00000 -0.00000 -0.00000 2.32185 D52 -0.80530 0.00000 -0.00000 -0.00000 -0.00000 -0.80530 D53 0.03045 0.00000 -0.00000 0.00000 0.00000 0.03046 D54 3.04216 0.00000 -0.00000 0.00000 0.00000 3.04216 D55 -2.52106 0.00000 -0.00000 0.00000 0.00000 -2.52106 D56 0.49064 0.00000 -0.00000 0.00000 0.00000 0.49064 D57 1.19108 0.00000 -0.00000 0.00001 0.00001 1.19109 D58 -2.08040 0.00000 -0.00000 0.00001 0.00001 -2.08039 D59 -0.21496 0.00000 -0.00000 0.00000 0.00000 -0.21495 D60 -2.56676 0.00000 -0.00000 0.00000 0.00000 -2.56676 D61 2.31334 0.00000 -0.00000 0.00000 -0.00000 2.31334 D62 -0.03847 0.00000 -0.00000 0.00000 0.00000 -0.03847 D63 3.13311 0.00000 -0.00000 0.00000 0.00000 3.13312 D64 -0.20402 0.00000 -0.00000 0.00000 0.00000 -0.20402 D65 -0.02306 -0.00000 0.00000 -0.00000 -0.00000 -0.02306 D66 2.92299 -0.00000 0.00000 -0.00000 -0.00000 2.92299 D67 -2.84909 -0.00000 0.00000 -0.00000 -0.00000 -2.84909 D68 0.46852 -0.00000 0.00000 -0.00000 -0.00000 0.46852 D69 0.48412 0.00000 -0.00000 0.00000 0.00000 0.48412 D70 -2.48146 0.00000 -0.00000 0.00000 0.00000 -2.48146 D71 -0.25695 -0.00000 0.00000 -0.00000 -0.00000 -0.25695 D72 2.69625 -0.00000 0.00000 -0.00000 -0.00000 2.69625 D73 2.76717 0.00000 0.00000 -0.00000 -0.00000 2.76717 D74 -0.24004 -0.00000 0.00000 -0.00000 -0.00000 -0.24004 D75 -0.09102 0.00000 -0.00000 0.00004 0.00004 -0.09099 D76 3.02346 0.00000 -0.00000 0.00004 0.00004 3.02350 D77 1.24799 0.00000 -0.00000 0.00003 0.00003 1.24803 D78 -1.92071 0.00000 -0.00000 0.00004 0.00003 -1.92068 D79 -2.68764 0.00000 -0.00000 0.00003 0.00003 -2.68761 D80 0.42684 0.00000 -0.00000 0.00003 0.00003 0.42687 D81 0.00533 -0.00000 -0.00000 -0.00000 -0.00000 0.00533 D82 -3.13557 -0.00000 0.00000 -0.00001 -0.00001 -3.13558 D83 3.13996 0.00000 -0.00000 -0.00000 -0.00000 3.13996 D84 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D85 3.14108 -0.00000 -0.00001 -0.00002 -0.00003 3.14104 D86 -0.00053 -0.00000 -0.00001 -0.00002 -0.00003 -0.00056 D87 -0.00123 -0.00000 -0.00001 -0.00002 -0.00003 -0.00127 D88 3.14035 0.00000 -0.00001 -0.00002 -0.00003 3.14032 D89 -3.14151 0.00000 -0.00000 0.00000 0.00000 -3.14151 D90 0.00023 0.00000 -0.00000 -0.00000 -0.00000 0.00023 D91 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D92 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D93 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D94 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D95 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D96 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D100 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D101 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D103 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D104 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00012 0.00000 -0.00000 0.00000 -0.00000 0.00012 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D108 -0.00022 0.00000 -0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 -0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-7.717215D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733282 5.276100 7.319216 2 9 0 -1.124130 7.878309 3.771866 3 9 0 3.834255 9.718500 3.961289 4 8 0 3.139168 5.677381 4.877613 5 1 0 3.376274 5.429701 3.957913 6 7 0 5.318352 7.406725 0.969476 7 7 0 4.494892 6.002090 2.518923 8 7 0 4.996970 7.113138 3.110061 9 7 0 2.017034 7.547518 8.471828 10 7 0 -0.448386 9.374293 15.437594 11 6 0 4.707953 6.228375 1.237020 12 6 0 5.478137 7.936519 2.169324 13 6 0 4.934107 7.260011 4.554911 14 6 0 3.530503 6.987233 5.059296 15 6 0 2.380858 8.044488 4.920582 16 6 0 1.044656 7.520224 4.566593 17 6 0 0.090944 8.347755 4.105493 18 6 0 0.283545 9.778275 4.193687 19 6 0 1.559008 10.217542 4.182555 20 6 0 2.589635 9.395837 4.384422 21 6 0 3.039723 7.615072 6.291403 22 6 0 2.290636 6.927842 7.363308 23 6 0 1.090245 5.482050 8.895669 24 6 0 1.333310 6.743638 9.357392 25 6 0 0.942632 7.293544 10.668638 26 6 0 0.246522 6.522485 11.606363 27 6 0 -0.113365 7.052198 12.832504 28 6 0 0.220984 8.374232 13.142780 29 6 0 0.916106 9.154782 12.215175 30 6 0 1.270864 8.614309 10.991142 31 6 0 -0.149470 8.927611 14.412416 32 1 0 4.412993 5.519302 0.476831 33 1 0 5.925052 8.892359 2.399101 34 1 0 0.837727 6.466659 4.694976 35 1 0 -0.579310 10.398520 4.430236 36 1 0 3.646806 8.420230 6.691237 37 1 0 0.580734 4.667180 9.387380 38 1 0 -0.020443 5.496262 11.382991 39 1 0 -0.652418 6.446781 13.551762 40 1 0 1.175066 10.179334 12.455929 41 1 0 1.809245 9.212550 10.267198 42 1 0 5.278852 8.256583 4.810852 43 1 0 5.595453 6.522461 5.016055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245950 0.000000 3 F 5.951863 5.292236 0.000000 4 O 2.845868 4.923665 4.201600 0.000000 5 H 3.744512 5.126786 4.313184 0.981536 0.000000 6 N 7.596807 7.041403 4.061747 4.797188 4.075665 7 N 5.585370 6.055037 4.040862 2.739862 1.910400 8 N 5.634123 6.204139 2.977316 2.938889 2.485853 9 N 2.562883 5.662683 5.325449 4.204162 5.167989 10 N 9.352161 11.780654 12.254185 11.749506 12.726778 11 C 6.837295 6.569697 4.512867 4.002325 3.132812 12 C 6.900953 6.794223 3.014787 4.231940 3.728407 13 C 4.671463 6.139844 2.757939 2.414676 2.476546 14 C 3.356370 4.910917 2.959342 1.379081 1.913828 15 C 3.719781 3.692168 2.415558 2.485976 2.958834 16 C 3.617627 2.337403 3.602870 2.807095 3.190176 17 C 4.739236 1.344653 3.988999 4.125377 4.396614 18 C 5.669237 2.401948 3.558809 5.043775 5.341410 19 C 5.855498 3.583282 2.339818 4.857270 5.126045 20 C 5.130165 4.058346 1.353599 3.791061 4.065827 21 C 2.869490 4.873914 3.238074 2.400695 3.214699 22 C 1.743800 5.046035 4.663074 2.909009 3.875532 23 C 1.714968 6.074445 7.058697 4.514533 5.441516 24 C 2.543188 6.206818 6.649996 4.946356 5.920684 25 C 3.989215 7.223498 7.696131 6.400994 7.377693 26 C 4.705695 8.068228 9.029590 7.372766 8.335965 27 C 6.079554 9.154194 10.069326 8.703412 9.673078 28 C 6.767523 9.479943 9.958040 9.170702 10.148295 29 C 6.299394 8.779602 8.772685 8.418678 9.386747 30 C 4.984025 7.641705 7.563666 7.035008 8.002549 31 C 8.197059 10.736494 11.212565 10.596773 11.574233 32 H 7.352430 6.861625 5.487226 4.584158 3.633283 33 H 7.406469 7.252844 2.737585 4.923440 4.573419 34 H 3.017628 2.587233 4.482404 2.439866 2.839501 35 H 6.319293 2.661154 4.490200 6.026307 6.368587 36 H 3.733829 5.619452 3.028739 3.327183 4.060481 37 H 2.444679 6.689687 8.095906 5.282432 6.154315 38 H 4.431511 8.051180 9.368439 7.234354 8.165408 39 H 6.775447 9.895360 11.082037 9.497839 10.454986 40 H 7.123141 9.273294 8.913056 9.030845 9.981013 41 H 4.918537 7.250809 6.642374 6.581318 7.521476 42 H 5.267469 6.497751 2.223920 3.351864 3.512630 43 H 4.666297 6.967003 3.798554 2.601281 2.690454 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197792 6.630626 6.149573 0.000000 10 N 15.698822 14.237268 13.665020 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830940 15.431815 12 C 1.321305 2.197955 1.339576 7.200840 14.602665 13 C 3.608948 2.433212 1.453655 4.892260 12.323725 14 C 4.483191 2.890337 2.442518 3.774901 11.368319 15 C 4.964559 3.795852 3.315033 3.604260 10.971806 16 C 5.587183 4.289734 4.231783 4.024564 11.128584 17 C 6.168138 5.235849 5.155992 4.838913 11.391276 18 C 6.431879 5.899140 5.522099 5.126768 11.274944 19 C 5.688342 5.399733 4.754697 5.073132 11.463707 20 C 4.802532 4.315971 3.553867 4.522283 11.463100 21 C 5.792967 4.353256 3.768779 2.409296 9.945580 22 C 7.090661 5.402205 5.044669 1.299105 8.870257 23 C 9.187263 7.247410 7.169115 2.303202 7.766191 24 C 9.310068 7.570346 7.251763 1.377653 6.860295 25 C 10.641122 8.983555 8.579178 2.458622 5.385850 26 C 11.817305 10.044950 9.752065 3.743089 4.826389 27 C 13.052228 11.344986 10.983858 4.878467 3.505832 28 C 13.232859 11.694429 11.182837 5.072184 2.591206 29 C 12.202508 10.805761 10.184540 4.219951 3.506281 30 C 10.875394 9.433797 8.845836 2.835799 4.827456 31 C 14.591874 13.099005 12.550752 6.472170 1.157525 32 H 2.150521 2.099984 3.132929 8.589194 16.196246 33 H 2.149191 3.226975 2.128950 7.345693 14.520856 34 H 5.902463 4.280875 4.497687 4.101662 11.203225 35 H 7.463920 6.980633 6.605414 5.586025 11.055682 36 H 6.046470 4.896412 4.044286 2.566765 9.704617 37 H 10.040480 8.017376 8.055469 3.346273 7.734409 38 H 11.857229 9.960713 9.809693 4.102906 5.626905 39 H 13.960139 12.182614 11.890699 5.843229 3.488311 40 H 12.521692 11.278950 10.552429 4.848550 3.489127 41 H 10.100617 8.806561 8.111334 2.457410 5.644116 42 H 3.934462 3.309119 2.068724 4.954288 12.123455 43 H 4.151326 2.778073 2.083241 5.079191 12.380202 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070878 3.611974 1.516218 0.000000 15 C 4.720410 4.144178 2.695960 1.568029 0.000000 16 C 5.116120 5.057268 3.898163 2.589647 1.478376 17 C 5.834097 5.739313 4.984114 3.819860 2.449499 18 C 6.396801 5.871447 5.300930 4.368287 2.816578 19 C 5.874137 4.961425 4.502991 3.884631 2.437680 20 C 4.942290 3.921697 3.176062 2.672464 1.468741 21 C 5.500247 4.800076 2.594256 1.467357 1.580396 22 C 6.622996 6.176978 3.871094 2.617110 2.687368 23 C 8.502924 8.397722 6.064537 4.789384 4.902356 24 C 8.808754 8.382772 6.024633 4.833283 4.740765 25 C 10.211153 9.655183 7.301415 6.185113 5.972651 26 C 11.292216 10.882416 8.499434 7.339251 7.181334 27 C 12.584874 12.072710 9.697356 8.585147 8.354897 28 C 12.902896 12.175631 9.859336 8.844173 8.507545 29 C 11.977556 11.100244 8.855176 7.920855 7.522589 30 C 10.613631 9.797194 7.528515 6.552873 6.197458 31 C 14.299353 13.510941 11.215795 10.236607 9.862930 32 H 1.080589 3.137197 4.464567 4.892095 5.500278 33 H 3.150964 1.079889 2.879938 4.054628 4.431485 34 H 5.195468 5.483868 4.174848 2.766725 2.218489 35 H 7.452643 6.918514 6.345356 5.378025 3.813725 36 H 5.973169 4.902595 2.750843 2.174911 2.208852 37 H 9.268206 9.315227 7.001956 5.728533 5.882086 38 H 11.217595 11.003676 8.618646 7.404143 7.349996 39 H 13.432578 13.013950 10.621390 9.482135 9.287125 40 H 12.407873 11.373693 9.223824 8.393318 7.924201 41 H 9.942431 8.981346 6.797602 5.919207 5.502492 42 H 4.148715 2.668300 1.085132 2.174787 2.907817 43 H 3.892974 3.180754 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411875 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638988 3.743037 4.083672 3.662322 2.647694 22 C 3.118492 4.179492 4.711675 4.634068 3.879970 23 C 4.785095 5.670684 6.420043 6.697616 6.157699 24 C 4.861909 5.630196 6.080697 6.236816 5.774335 25 C 6.107106 6.701612 6.966583 7.141355 6.828150 26 C 7.154779 7.721326 8.096253 8.395772 8.118052 27 C 8.359745 8.825018 9.067425 9.361509 9.174364 28 C 8.657872 9.038261 9.058781 9.245200 9.130336 29 C 7.822346 8.191406 8.070511 8.128085 8.011211 30 C 6.520968 6.991096 6.966707 7.000731 6.782234 31 C 10.017330 10.326020 10.263213 10.451453 10.405893 32 H 5.663527 6.312483 7.000444 6.629561 5.798399 33 H 5.513532 6.102883 5.985982 4.898893 3.914076 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181819 1.088659 2.160209 3.324107 36 H 3.477831 4.397213 4.403813 3.725952 2.718606 37 H 5.620949 6.456381 7.292877 7.671619 7.171156 38 H 7.189863 7.816994 8.373418 8.753938 8.426101 39 H 9.206823 9.664279 9.977396 10.338814 10.161101 40 H 8.326434 8.617412 8.319874 8.282366 8.231896 41 H 5.995453 6.455001 6.287713 6.172155 5.937143 42 H 4.304684 5.236434 5.258282 4.251747 2.951547 43 H 4.680523 5.870301 6.284344 5.535452 4.205971 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615457 2.219634 1.365237 0.000000 25 C 4.864294 3.588323 2.539039 1.474583 0.000000 26 C 6.102828 4.727181 3.023613 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447347 6.306965 5.211361 4.269107 2.794645 29 C 6.478544 5.512641 4.953626 3.762260 2.420059 30 C 5.120047 4.128594 3.772887 2.484441 1.398630 31 C 8.822956 7.722896 6.621426 5.702775 4.228325 32 H 6.331459 7.342475 9.050905 9.478808 10.911658 33 H 5.010649 6.458456 8.786977 8.609234 9.786008 34 H 2.952324 3.073048 4.321925 4.696854 6.031532 35 H 4.930408 5.374487 6.848298 6.425974 7.132660 36 H 1.084756 2.125582 4.475313 3.907890 4.939808 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932083 6.144225 5.894670 4.629254 3.402385 41 H 4.457909 3.726152 4.039145 2.673909 2.143539 42 H 2.759940 4.148496 6.475199 6.207039 7.351456 43 H 3.058115 4.073787 6.035790 6.087855 7.361726 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384276 0.000000 31 C 3.716904 2.452468 1.433681 2.452534 3.717610 32 H 11.926120 13.247654 13.643674 12.776293 11.401876 33 H 11.074099 12.194448 12.175035 11.023326 9.775579 34 H 6.936851 8.213817 8.682430 7.986585 6.666462 35 H 8.197710 9.056108 8.980347 8.024240 7.046421 36 H 6.270712 7.329772 7.304846 6.205658 4.916498 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631941 9.740300 9.747661 8.640851 7.374816 43 H 8.487828 9.693714 9.917541 8.980686 7.666783 31 32 33 34 35 31 C 0.000000 32 H 15.054340 0.000000 33 H 13.461827 4.166409 0.000000 34 H 10.072709 5.610059 6.085716 0.000000 35 H 10.099121 8.022423 6.978593 4.187793 0.000000 36 H 8.618918 6.900816 4.882186 3.961366 5.185154 37 H 6.628382 9.737053 9.759606 5.032179 7.665979 38 H 4.579107 11.772859 11.295692 6.812317 8.525566 39 H 2.673612 14.052488 13.176714 8.981290 9.941017 40 H 2.673770 13.255145 11.196359 8.609887 8.218129 41 H 4.593537 10.782897 8.885344 6.287561 6.417308 42 H 11.050203 5.198669 2.576495 4.789661 6.249066 43 H 11.272998 4.796780 3.545913 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634068 2.243045 0.000000 39 H 8.333344 4.693582 2.450805 0.000000 40 H 6.514263 6.336645 4.950920 4.297965 0.000000 41 H 4.097792 4.789959 4.289936 4.949507 2.475358 42 H 2.495236 7.476679 8.882281 10.717222 8.887364 43 H 3.194524 6.906371 8.551564 10.578275 9.394906 41 42 43 41 H 0.000000 42 H 6.536341 0.000000 43 H 7.010453 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202194 0.0637653 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4153050489 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000059 -0.000035 0.000025 Rot= 1.000000 0.000001 0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1993 1916. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2746 1230. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001000 0.000000165 -0.000000562 2 9 0.000000407 0.000001878 -0.000000578 3 9 0.000001550 -0.000000047 0.000000605 4 8 -0.000000328 0.000000020 -0.000000230 5 1 -0.000000434 0.000000006 -0.000000264 6 7 0.000000879 -0.000000180 0.000000784 7 7 -0.000000086 -0.000000339 0.000000038 8 7 0.000000567 -0.000000297 0.000000576 9 7 -0.000000116 -0.000000233 -0.000000088 10 7 -0.000000619 -0.000000483 0.000000156 11 6 0.000000508 0.000000197 -0.000000007 12 6 0.000000829 -0.000000310 0.000000092 13 6 0.000000171 -0.000000673 0.000000441 14 6 0.000000021 -0.000000028 0.000000252 15 6 0.000000188 0.000000035 0.000000166 16 6 0.000000465 0.000000993 -0.000000168 17 6 0.000001162 0.000001080 -0.000000014 18 6 0.000001179 0.000001477 0.000000015 19 6 0.000001441 0.000000988 0.000000332 20 6 0.000001106 -0.000000037 0.000000734 21 6 0.000000066 -0.000000154 -0.000000047 22 6 -0.000000426 -0.000000179 -0.000000168 23 6 -0.000001291 0.000000023 -0.000000715 24 6 -0.000000678 -0.000000087 -0.000000157 25 6 -0.000000728 -0.000000197 -0.000000264 26 6 -0.000001197 -0.000000121 -0.000000537 27 6 -0.000001157 -0.000000205 -0.000000366 28 6 -0.000000625 -0.000000361 -0.000000147 29 6 -0.000000261 -0.000000500 0.000000127 30 6 -0.000000260 -0.000000429 0.000000040 31 6 -0.000000698 -0.000000666 -0.000000386 32 1 0.000000212 0.000000290 0.000000041 33 1 0.000001232 -0.000000700 0.000000919 34 1 -0.000000094 0.000001136 -0.000000463 35 1 0.000001521 0.000001529 0.000000069 36 1 0.000000336 -0.000000586 0.000000430 37 1 -0.000001567 0.000000159 -0.000000777 38 1 -0.000001511 0.000000015 -0.000000734 39 1 -0.000001459 -0.000000130 -0.000000644 40 1 0.000000129 -0.000000673 0.000000340 41 1 0.000000082 -0.000000498 0.000000213 42 1 0.000000601 -0.000000829 0.000000615 43 1 -0.000000119 -0.000001051 0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001878 RMS 0.000000662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000385 RMS 0.000000103 Search for a local minimum. Step number 68 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 68 DE= 5.23D-11 DEPred=-7.72D-12 R=-6.78D+00 Trust test=-6.78D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00034 0.00203 0.00326 0.00364 0.00992 Eigenvalues --- 0.01220 0.01514 0.01542 0.01598 0.01826 Eigenvalues --- 0.01865 0.01949 0.01991 0.02046 0.02113 Eigenvalues --- 0.02128 0.02155 0.02172 0.02185 0.02215 Eigenvalues --- 0.02232 0.02235 0.02257 0.02282 0.02415 Eigenvalues --- 0.02465 0.02536 0.02590 0.02625 0.02756 Eigenvalues --- 0.03193 0.03679 0.04226 0.05226 0.05609 Eigenvalues --- 0.05759 0.05911 0.06576 0.06731 0.07537 Eigenvalues --- 0.07825 0.08520 0.09181 0.10128 0.12487 Eigenvalues --- 0.13005 0.14282 0.15666 0.15886 0.15944 Eigenvalues --- 0.15998 0.16003 0.16018 0.16048 0.16131 Eigenvalues --- 0.16565 0.17714 0.19619 0.20381 0.21348 Eigenvalues --- 0.21988 0.22312 0.22910 0.23102 0.24003 Eigenvalues --- 0.24190 0.24281 0.24413 0.24597 0.24991 Eigenvalues --- 0.25162 0.25895 0.26144 0.26916 0.27995 Eigenvalues --- 0.29322 0.29875 0.30830 0.31872 0.32423 Eigenvalues --- 0.33202 0.34198 0.34428 0.35012 0.35099 Eigenvalues --- 0.35310 0.35342 0.35390 0.35453 0.35481 Eigenvalues --- 0.35505 0.35623 0.35728 0.35856 0.35970 Eigenvalues --- 0.36013 0.36223 0.36829 0.40401 0.42199 Eigenvalues --- 0.42761 0.43933 0.44235 0.46032 0.46340 Eigenvalues --- 0.46943 0.48099 0.48311 0.49338 0.49805 Eigenvalues --- 0.51141 0.51532 0.52041 0.52850 0.53594 Eigenvalues --- 0.54427 0.56461 0.57122 0.59154 0.60795 Eigenvalues --- 0.65012 0.67796 1.35630 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-1.90709941D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.10218 0.89782 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002712 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 0.00000 -0.00000 0.00000 0.00000 3.24082 R3 2.54103 0.00000 -0.00000 0.00000 -0.00000 2.54103 R4 2.55793 0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 0.00000 -0.00000 0.00000 -0.00000 1.85483 R6 2.60609 0.00000 0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 -0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 -0.00000 0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 0.00000 -0.00000 0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 0.00000 2.45495 R14 2.60339 0.00000 -0.00000 0.00000 0.00000 2.60339 R15 2.18741 0.00000 -0.00000 0.00000 0.00000 2.18741 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 -0.00000 0.00000 0.00000 2.86524 R19 2.05060 0.00000 -0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96314 -0.00000 0.00000 0.00000 0.00000 2.96315 R22 2.77290 -0.00000 -0.00000 0.00000 0.00000 2.77290 R23 2.79373 -0.00000 -0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 -0.00000 0.00000 -0.00000 -0.00000 2.77552 R25 2.98652 0.00000 -0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 -0.00000 -0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 0.00000 0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 -0.00000 -0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 0.00000 0.00000 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1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79617 -0.00000 0.00000 -0.00000 -0.00000 1.79617 A5 1.90787 -0.00000 0.00000 -0.00000 -0.00000 1.90787 A6 2.09492 -0.00000 -0.00000 0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 -0.00000 0.00000 2.28028 A8 1.95486 0.00000 -0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 0.00000 -0.00000 0.00000 0.00000 1.99788 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 -0.00000 0.00000 0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 0.00000 -0.00000 -0.00000 -0.00000 1.93104 A16 1.88966 -0.00000 0.00000 -0.00000 0.00000 1.88966 A17 1.90191 -0.00000 -0.00000 0.00000 0.00000 1.90191 A18 1.96153 -0.00000 0.00000 0.00000 0.00000 1.96153 A19 1.87388 -0.00000 -0.00000 -0.00000 -0.00000 1.87388 A20 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A21 1.97115 0.00000 -0.00000 0.00000 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0.00000 2.12018 A59 2.08866 -0.00000 -0.00000 0.00000 -0.00000 2.08866 A60 2.07434 -0.00000 -0.00000 0.00000 -0.00000 2.07434 A61 2.10873 0.00000 0.00000 -0.00000 0.00000 2.10873 A62 2.10157 -0.00000 -0.00000 0.00000 -0.00000 2.10157 A63 2.07288 0.00000 -0.00000 0.00000 0.00000 2.07288 A64 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09413 -0.00000 -0.00000 0.00000 -0.00000 2.09413 A67 2.09400 0.00000 -0.00000 0.00000 0.00000 2.09400 A68 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 0.00000 0.00000 -0.00000 0.00000 2.09528 A70 2.09017 0.00000 0.00000 -0.00000 -0.00000 2.09017 A71 2.09369 -0.00000 -0.00000 0.00000 0.00000 2.09369 A72 2.09932 0.00000 0.00000 -0.00000 0.00000 2.09932 A73 2.10883 0.00000 0.00000 -0.00000 0.00000 2.10883 A74 2.07645 -0.00000 -0.00000 0.00000 -0.00000 2.07645 A75 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A76 3.14156 0.00000 -0.00000 0.00000 0.00000 3.14156 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00920 -0.00000 0.00000 0.00000 0.00000 0.00920 D2 3.12517 -0.00000 -0.00000 0.00000 0.00000 3.12517 D3 -0.00783 -0.00000 -0.00000 0.00000 -0.00000 -0.00783 D4 3.14005 0.00000 -0.00000 -0.00000 -0.00000 3.14005 D5 -0.81324 -0.00000 -0.00000 -0.00000 -0.00000 -0.81324 D6 1.73350 -0.00000 -0.00000 -0.00000 -0.00000 1.73350 D7 2.95449 0.00000 -0.00000 -0.00000 -0.00000 2.95449 D8 -0.00820 0.00000 -0.00000 0.00000 -0.00000 -0.00820 D9 3.13399 0.00000 0.00000 -0.00000 -0.00000 3.13399 D10 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D11 -3.13188 -0.00000 -0.00000 -0.00000 -0.00000 -3.13188 D12 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D13 3.12650 0.00000 -0.00000 -0.00000 -0.00000 3.12649 D14 0.00525 -0.00000 -0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 -0.00000 -0.00000 0.00000 -0.00000 -3.13693 D16 -0.00505 -0.00000 -0.00000 -0.00000 -0.00000 -0.00506 D17 3.13461 0.00000 0.00000 0.00000 0.00000 3.13461 D18 -3.12953 -0.00000 0.00000 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0.00000 2.69625 D73 2.76717 -0.00000 0.00000 -0.00000 -0.00000 2.76717 D74 -0.24004 0.00000 0.00000 -0.00000 -0.00000 -0.24004 D75 -0.09099 -0.00000 -0.00003 0.00001 -0.00003 -0.09101 D76 3.02350 -0.00000 -0.00003 0.00001 -0.00003 3.02347 D77 1.24803 -0.00000 -0.00003 0.00001 -0.00002 1.24800 D78 -1.92068 -0.00000 -0.00003 0.00001 -0.00002 -1.92070 D79 -2.68761 0.00000 -0.00003 0.00001 -0.00002 -2.68763 D80 0.42687 -0.00000 -0.00003 0.00001 -0.00002 0.42685 D81 0.00533 0.00000 0.00000 -0.00000 0.00000 0.00533 D82 -3.13558 0.00000 0.00000 -0.00000 0.00000 -3.13557 D83 3.13996 -0.00000 0.00000 0.00000 0.00000 3.13996 D84 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 D85 3.14104 0.00000 0.00003 -0.00000 0.00003 3.14107 D86 -0.00056 0.00000 0.00003 0.00000 0.00003 -0.00053 D87 -0.00127 0.00000 0.00003 0.00000 0.00003 -0.00124 D88 3.14032 0.00000 0.00003 0.00000 0.00003 3.14035 D89 -3.14151 -0.00000 -0.00000 0.00000 -0.00000 -3.14151 D90 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D91 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D92 -3.14135 0.00000 0.00000 -0.00000 0.00000 -3.14135 D93 -3.14143 0.00000 0.00000 -0.00000 0.00000 -3.14143 D94 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D95 0.00015 0.00000 -0.00000 -0.00000 -0.00000 0.00015 D96 -3.14151 0.00000 -0.00000 0.00000 -0.00000 -3.14151 D97 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D98 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D99 3.14122 -0.00000 -0.00000 0.00000 -0.00000 3.14122 D100 -0.00025 -0.00000 -0.00000 0.00000 -0.00000 -0.00025 D101 0.00012 0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14128 0.00000 0.00000 -0.00000 0.00000 -3.14128 D103 3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D104 0.00020 0.00000 -0.00000 -0.00000 -0.00000 0.00020 D105 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D106 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 -0.00000 0.00000 -0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 -0.00000 0.00000 -0.00026 D110 3.14140 0.00000 0.00000 -0.00000 0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.399564D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733231 5.276117 7.319199 2 9 0 -1.124124 7.878304 3.771809 3 9 0 3.834256 9.718501 3.961294 4 8 0 3.139161 5.677384 4.877617 5 1 0 3.376274 5.429701 3.957920 6 7 0 5.318373 7.406720 0.969494 7 7 0 4.494906 6.002087 2.518939 8 7 0 4.996977 7.113137 3.110077 9 7 0 2.017021 7.547522 8.471828 10 7 0 -0.448330 9.374275 15.437624 11 6 0 4.707976 6.228369 1.237036 12 6 0 5.478148 7.936518 2.169342 13 6 0 4.934101 7.260014 4.554926 14 6 0 3.530493 6.987237 5.059299 15 6 0 2.380848 8.044491 4.920572 16 6 0 1.044651 7.520225 4.566568 17 6 0 0.090945 8.347753 4.105451 18 6 0 0.283543 9.778274 4.193643 19 6 0 1.559006 10.217542 4.182528 20 6 0 2.589631 9.395839 4.384411 21 6 0 3.039700 7.615079 6.291400 22 6 0 2.290609 6.927850 7.363301 23 6 0 1.090202 5.482064 8.895656 24 6 0 1.333289 6.743644 9.357389 25 6 0 0.942627 7.293545 10.668642 26 6 0 0.246543 6.522477 11.606379 27 6 0 -0.113330 7.052185 12.832526 28 6 0 0.221010 8.374223 13.142797 29 6 0 0.916107 9.154781 12.215181 30 6 0 1.270851 8.614313 10.991142 31 6 0 -0.149428 8.927596 14.412440 32 1 0 4.413023 5.519293 0.476847 33 1 0 5.925059 8.892359 2.399120 34 1 0 0.837721 6.466660 4.694951 35 1 0 -0.579317 10.398518 4.430177 36 1 0 3.646780 8.420238 6.691238 37 1 0 0.580680 4.667199 9.387363 38 1 0 -0.020412 5.496250 11.383012 39 1 0 -0.652363 6.446762 13.551793 40 1 0 1.175061 10.179336 12.455932 41 1 0 1.809213 9.212561 10.267189 42 1 0 5.278844 8.256587 4.810868 43 1 0 5.595443 6.522466 5.016078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245935 0.000000 3 F 5.951858 5.292236 0.000000 4 O 2.845870 4.923664 4.201599 0.000000 5 H 3.744513 5.126781 4.313185 0.981536 0.000000 6 N 7.596807 7.041387 4.061749 4.797187 4.075665 7 N 5.585373 6.055029 4.040864 2.739862 1.910400 8 N 5.634127 6.204131 2.977317 2.938889 2.485854 9 N 2.562883 5.662719 5.325449 4.204160 5.167988 10 N 9.352161 11.780742 12.254190 11.749503 12.726777 11 C 6.837295 6.569684 4.512870 4.002324 3.132811 12 C 6.900955 6.794210 3.014787 4.231939 3.728407 13 C 4.671470 6.139841 2.757937 2.414676 2.476547 14 C 3.356372 4.910916 2.959340 1.379081 1.913828 15 C 3.719773 3.692168 2.415558 2.485976 2.958834 16 C 3.617615 2.337403 3.602870 2.807095 3.190173 17 C 4.739222 1.344653 3.988998 4.125377 4.396610 18 C 5.669225 2.401948 3.558809 5.043775 5.341407 19 C 5.855488 3.583282 2.339818 4.857270 5.126044 20 C 5.130157 4.058346 1.353599 3.791061 4.065827 21 C 2.869491 4.873917 3.238070 2.400695 3.214699 22 C 1.743800 5.046046 4.663071 2.909009 3.875531 23 C 1.714968 6.074457 7.058694 4.514534 5.441517 24 C 2.543188 6.206855 6.649996 4.946356 5.920684 25 C 3.989215 7.223553 7.696133 6.400993 7.377693 26 C 4.705695 8.068301 9.029595 7.372765 8.335965 27 C 6.079554 9.154277 10.069331 8.703410 9.673078 28 C 6.767523 9.480019 9.958044 9.170701 10.148294 29 C 6.299394 8.779663 8.772687 8.418676 9.386746 30 C 4.984025 7.641753 7.563666 7.035007 8.002548 31 C 8.197059 10.736577 11.212570 10.596771 11.574232 32 H 7.352428 6.861611 5.487230 4.584157 3.633282 33 H 7.406471 7.252832 2.737583 4.923438 4.573419 34 H 3.017616 2.587232 4.482404 2.439866 2.839498 35 H 6.319281 2.661153 4.490200 6.026307 6.368584 36 H 3.733832 5.619456 3.028733 3.327183 4.060481 37 H 2.444679 6.689694 8.095903 5.282433 6.154316 38 H 4.431511 8.051259 9.368445 7.234353 8.165409 39 H 6.775448 9.895452 11.082044 9.497838 10.454986 40 H 7.123141 9.273349 8.913056 9.030843 9.981011 41 H 4.918537 7.250840 6.642371 6.581316 7.521475 42 H 5.267476 6.497750 2.223917 3.351864 3.512631 43 H 4.666309 6.967000 3.798551 2.601280 2.690454 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197790 6.630624 6.149569 0.000000 10 N 15.698819 14.237263 13.665011 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830940 15.431815 12 C 1.321305 2.197955 1.339576 7.200837 14.602657 13 C 3.608948 2.433211 1.453655 4.892253 12.323708 14 C 4.483190 2.890337 2.442518 3.774900 11.368316 15 C 4.964557 3.795853 3.315033 3.604270 10.971825 16 C 5.587175 4.289731 4.231780 4.024587 11.128628 17 C 6.168126 5.235843 5.155986 4.838944 11.391343 18 C 6.431867 5.899136 5.522094 5.126799 11.275015 19 C 5.688334 5.399731 4.754695 5.073152 11.463755 20 C 4.802529 4.315972 3.553866 4.522293 11.463123 21 C 5.792965 4.353255 3.768779 2.409295 9.945579 22 C 7.090659 5.402205 5.044668 1.299105 8.870257 23 C 9.187262 7.247411 7.169115 2.303202 7.766191 24 C 9.310067 7.570345 7.251761 1.377653 6.860295 25 C 10.641121 8.983553 8.579173 2.458622 5.385850 26 C 11.817304 10.044948 9.752059 3.743090 4.826389 27 C 13.052227 11.344983 10.983850 4.878467 3.505832 28 C 13.232857 11.694426 11.182830 5.072184 2.591206 29 C 12.202506 10.805758 10.184534 4.219951 3.506280 30 C 10.875392 9.433795 8.845831 2.835799 4.827455 31 C 14.591872 13.099001 12.550743 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589194 16.196249 33 H 2.149191 3.226975 2.128950 7.345688 14.520844 34 H 5.902456 4.280871 4.497684 4.101684 11.203266 35 H 7.463908 6.980629 6.605410 5.586062 11.055773 36 H 6.046469 4.896412 4.044287 2.566759 9.704606 37 H 10.040480 8.017378 8.055471 3.346273 7.734409 38 H 11.857229 9.960711 9.809687 4.102906 5.626906 39 H 13.960138 12.182610 11.890691 5.843229 3.488312 40 H 12.521689 11.278946 10.552423 4.848549 3.489127 41 H 10.100614 8.806559 8.111330 2.457409 5.644116 42 H 3.934462 3.309119 2.068724 4.954280 12.123436 43 H 4.151327 2.778071 2.083241 5.079179 12.380171 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070877 3.611973 1.516218 0.000000 15 C 4.720409 4.144176 2.695961 1.568029 0.000000 16 C 5.116114 5.057261 3.898162 2.589647 1.478376 17 C 5.834087 5.739303 4.984112 3.819859 2.449499 18 C 6.396792 5.871438 5.300929 4.368287 2.816579 19 C 5.874133 4.961418 4.502990 3.884631 2.437680 20 C 4.942289 3.921694 3.176061 2.672463 1.468741 21 C 5.500246 4.800075 2.594257 1.467357 1.580395 22 C 6.622995 6.176977 3.871093 2.617110 2.687370 23 C 8.502924 8.397722 6.064537 4.789384 4.902356 24 C 8.808754 8.382770 6.024628 4.833282 4.740773 25 C 10.211153 9.655179 7.301406 6.185112 5.972664 26 C 11.292217 10.882412 8.499421 7.339250 7.181351 27 C 12.584874 12.072704 9.697341 8.585145 8.354916 28 C 12.902895 12.175624 9.859322 8.844171 8.507562 29 C 11.977555 11.100238 8.855164 7.920853 7.522602 30 C 10.613630 9.797190 7.528507 6.552871 6.197468 31 C 14.299352 13.510933 11.215779 10.236604 9.862948 32 H 1.080589 3.137197 4.464567 4.892094 5.500277 33 H 3.150964 1.079889 2.879938 4.054626 4.431482 34 H 5.195462 5.483863 4.174847 2.766726 2.218490 35 H 7.452634 6.918504 6.345356 5.378027 3.813726 36 H 5.973168 4.902595 2.750844 2.174911 2.208852 37 H 9.268206 9.315228 7.001958 5.728535 5.882085 38 H 11.217597 11.003672 8.618633 7.404141 7.350014 39 H 13.432579 13.013944 10.621374 9.482133 9.287146 40 H 12.407871 11.373687 9.223813 8.393315 7.924213 41 H 9.942429 8.981342 6.797597 5.919205 5.502497 42 H 4.148715 2.668301 1.085132 2.174787 2.907818 43 H 3.892974 3.180756 1.092709 2.117050 3.557992 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743039 4.083675 3.662323 2.647692 22 C 3.118499 4.179501 4.711683 4.634073 3.879970 23 C 4.785100 5.670693 6.420051 6.697620 6.157699 24 C 4.861929 5.630225 6.080725 6.236834 5.774343 25 C 6.107136 6.701656 6.966627 7.141384 6.828164 26 C 7.154818 7.721383 8.096310 8.395810 8.118072 27 C 8.359788 8.825081 9.067490 9.361552 9.174386 28 C 8.657910 9.038321 9.058843 9.245241 9.130356 29 C 7.822377 8.191453 8.070561 8.128118 8.011227 30 C 6.520993 6.991135 6.966748 7.000757 6.782246 31 C 10.017371 10.326084 10.263281 10.451498 10.405915 32 H 5.663521 6.312473 7.000435 6.629557 5.798398 33 H 5.513526 6.102873 5.985972 4.898885 3.914071 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477832 4.397216 4.403816 3.725952 2.718604 37 H 5.620951 6.456385 7.292881 7.671619 7.171154 38 H 7.189905 7.817055 8.373478 8.753977 8.426122 39 H 9.206870 9.664349 9.977468 10.338862 10.161126 40 H 8.326461 8.617455 8.319921 8.282397 8.231910 41 H 5.995469 6.455026 6.287740 6.172171 5.937148 42 H 4.304684 5.236432 5.258282 4.251747 2.951547 43 H 4.680523 5.870300 6.284343 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615457 2.219634 1.365238 0.000000 25 C 4.864294 3.588324 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975517 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484442 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331458 7.342474 9.050904 9.478809 10.911659 33 H 5.010647 6.458454 8.786976 8.609230 9.786002 34 H 2.952326 3.073056 4.321933 4.696875 6.031561 35 H 4.930412 5.374497 6.848308 6.426008 7.132715 36 H 1.084756 2.125580 4.475312 3.907885 4.939801 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869495 5.064265 4.650159 3.401998 40 H 6.932082 6.144225 5.894670 4.629254 3.402385 41 H 4.457908 3.726152 4.039145 2.673909 2.143539 42 H 2.759941 4.148495 6.475199 6.207033 7.351446 43 H 3.058116 4.073785 6.035790 6.087845 7.361708 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717609 32 H 11.926123 13.247658 13.643676 12.776294 11.401877 33 H 11.074092 12.194439 12.175026 11.023318 9.775572 34 H 6.936890 8.213858 8.682467 7.986614 6.666486 35 H 8.197781 9.056189 8.980426 8.024305 7.046472 36 H 6.270704 7.329762 7.304837 6.205649 4.916491 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631927 9.740284 9.747645 8.640838 7.374806 43 H 8.487803 9.693687 9.917515 8.980666 7.666767 31 32 33 34 35 31 C 0.000000 32 H 15.054343 0.000000 33 H 13.461817 4.166409 0.000000 34 H 10.072749 5.610052 6.085710 0.000000 35 H 10.099208 8.022413 6.978583 4.187793 0.000000 36 H 8.618908 6.900816 4.882185 3.961368 5.185159 37 H 6.628382 9.737053 9.759606 5.032182 7.665983 38 H 4.579107 11.772863 11.295685 6.812360 8.525638 39 H 2.673611 14.052492 13.176705 8.981336 9.941106 40 H 2.673770 13.255146 11.196351 8.609913 8.218189 41 H 4.593537 10.782896 8.885338 6.287576 6.417343 42 H 11.050185 5.198669 2.576495 4.789661 6.249067 43 H 11.272969 4.796779 3.545914 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634060 2.243045 0.000000 39 H 8.333334 4.693583 2.450805 0.000000 40 H 6.514256 6.336645 4.950920 4.297965 0.000000 41 H 4.097787 4.789959 4.289936 4.949507 2.475359 42 H 2.495237 7.476681 8.882266 10.717204 8.887351 43 H 3.194525 6.906374 8.551538 10.578244 9.394888 41 42 43 41 H 0.000000 42 H 6.536334 0.000000 43 H 7.010444 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202183 0.0637651 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4146096235 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000043 0.000026 -0.000019 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1765. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1770 1270. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2098. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2460 1661. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000977 0.000000092 -0.000000499 2 9 0.000000650 0.000001913 -0.000000456 3 9 0.000001231 -0.000000114 0.000000703 4 8 -0.000000450 -0.000000020 -0.000000202 5 1 -0.000000397 0.000000073 -0.000000211 6 7 0.000000844 -0.000000166 0.000000457 7 7 0.000000101 -0.000000072 0.000000041 8 7 0.000000423 -0.000000399 0.000000381 9 7 -0.000000340 -0.000000222 -0.000000098 10 7 -0.000000602 -0.000000712 -0.000000362 11 6 0.000000343 0.000000058 0.000000145 12 6 0.000000921 -0.000000474 0.000000635 13 6 0.000000206 -0.000000691 0.000000392 14 6 0.000000071 -0.000000106 0.000000094 15 6 0.000000575 0.000000287 0.000000058 16 6 0.000000318 0.000000933 -0.000000216 17 6 0.000000668 0.000001422 -0.000000194 18 6 0.000001326 0.000001182 0.000000135 19 6 0.000001550 0.000000770 0.000000393 20 6 0.000001171 0.000000373 0.000000401 21 6 0.000000128 -0.000000306 0.000000244 22 6 -0.000000338 -0.000000129 -0.000000124 23 6 -0.000001146 0.000000081 -0.000000605 24 6 -0.000000717 -0.000000150 -0.000000246 25 6 -0.000000710 -0.000000200 -0.000000240 26 6 -0.000001174 -0.000000100 -0.000000541 27 6 -0.000001174 -0.000000193 -0.000000479 28 6 -0.000000706 -0.000000455 -0.000000176 29 6 -0.000000218 -0.000000499 0.000000101 30 6 -0.000000234 -0.000000480 0.000000045 31 6 -0.000000715 -0.000000318 0.000000211 32 1 0.000000194 0.000000326 -0.000000050 33 1 0.000001250 -0.000000630 0.000000854 34 1 -0.000000111 0.000000897 -0.000000425 35 1 0.000001533 0.000001591 0.000000106 36 1 0.000000368 -0.000000548 0.000000382 37 1 -0.000001560 0.000000148 -0.000000807 38 1 -0.000001555 0.000000013 -0.000000751 39 1 -0.000001533 -0.000000128 -0.000000664 40 1 0.000000148 -0.000000663 0.000000344 41 1 0.000000132 -0.000000495 0.000000248 42 1 0.000000607 -0.000000852 0.000000631 43 1 -0.000000102 -0.000001035 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001913 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 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 25 26 28 69 DE= -3.82D-11 DEPred=-3.40D-11 R= 1.12D+00 Trust test= 1.12D+00 RLast= 8.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00048 0.00183 0.00229 0.00307 0.00934 Eigenvalues --- 0.01174 0.01524 0.01530 0.01582 0.01825 Eigenvalues --- 0.01862 0.01954 0.01998 0.02037 0.02113 Eigenvalues --- 0.02131 0.02152 0.02171 0.02189 0.02218 Eigenvalues --- 0.02231 0.02235 0.02254 0.02296 0.02412 Eigenvalues --- 0.02449 0.02533 0.02585 0.02626 0.02782 Eigenvalues --- 0.02808 0.03669 0.04268 0.05294 0.05609 Eigenvalues --- 0.05769 0.05865 0.06598 0.06691 0.07526 Eigenvalues --- 0.07696 0.08386 0.09160 0.10142 0.12469 Eigenvalues --- 0.13066 0.14402 0.15655 0.15887 0.15940 Eigenvalues --- 0.15991 0.16000 0.16004 0.16019 0.16141 Eigenvalues --- 0.16536 0.17724 0.19727 0.20549 0.21314 Eigenvalues --- 0.21996 0.22360 0.22901 0.23058 0.23995 Eigenvalues --- 0.24172 0.24291 0.24411 0.24613 0.24986 Eigenvalues --- 0.25177 0.25821 0.26157 0.27068 0.28101 Eigenvalues --- 0.29377 0.29860 0.30774 0.31937 0.32427 Eigenvalues --- 0.33209 0.34191 0.34447 0.35018 0.35104 Eigenvalues --- 0.35268 0.35346 0.35394 0.35462 0.35481 Eigenvalues --- 0.35507 0.35611 0.35740 0.35801 0.35919 Eigenvalues --- 0.36002 0.36194 0.36746 0.40333 0.42192 Eigenvalues --- 0.42761 0.43326 0.44118 0.46019 0.46415 Eigenvalues --- 0.46942 0.48071 0.48339 0.49550 0.49753 Eigenvalues --- 0.51100 0.51653 0.51988 0.52916 0.53592 Eigenvalues --- 0.54644 0.56385 0.57061 0.59061 0.60622 Eigenvalues --- 0.64981 0.67353 1.31545 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-1.19086213D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79809 0.20191 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 -0.00000 -0.00000 0.00000 0.00000 3.24082 R3 2.54103 -0.00000 0.00000 0.00000 0.00000 2.54103 R4 2.55793 -0.00000 -0.00000 0.00000 -0.00000 2.55793 R5 1.85483 -0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 0.00000 0.00000 -0.00000 0.00000 2.60609 R7 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 0.00000 0.00000 -0.00000 0.00000 2.49691 R9 2.56053 0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 -0.00000 0.00000 -0.00000 2.53143 R12 2.74701 0.00000 0.00000 -0.00000 0.00000 2.74701 R13 2.45495 -0.00000 -0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 -0.00000 -0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 -0.00000 -0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 0.00000 0.00000 -0.00000 0.00000 2.05060 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96315 0.00000 -0.00000 0.00000 0.00000 2.96315 R22 2.77290 0.00000 -0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 0.00000 0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 0.00000 0.00000 -0.00000 -0.00000 2.77552 R25 2.98651 -0.00000 0.00000 0.00000 0.00000 2.98652 R26 2.54025 0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 -0.00000 -0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 0.00000 0.00000 0.00000 0.00000 2.05727 R31 2.51989 -0.00000 -0.00000 0.00000 0.00000 2.51989 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 -0.00000 0.00000 0.00000 2.57993 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64456 -0.00000 -0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 -0.00000 -0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 -0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 0.00000 0.00000 2.70926 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55365 -0.00000 -0.00000 -0.00000 -0.00000 1.55365 A2 1.86980 0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79679 0.00000 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2.00502 -0.00000 0.00000 -0.00000 -0.00000 2.00502 A23 2.00656 -0.00000 0.00000 -0.00000 -0.00000 2.00656 A24 2.12703 0.00000 -0.00000 0.00000 0.00000 2.12703 A25 2.10828 0.00000 -0.00000 0.00000 0.00000 2.10828 A26 2.03169 -0.00000 0.00000 -0.00000 -0.00000 2.03169 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94695 -0.00000 0.00000 0.00000 0.00000 1.94695 A29 2.08076 -0.00000 -0.00000 0.00000 -0.00000 2.08076 A30 2.10293 0.00000 0.00000 -0.00000 -0.00000 2.10293 A31 2.10026 0.00000 -0.00000 -0.00000 -0.00000 2.10026 A32 2.08294 0.00000 -0.00000 0.00000 0.00000 2.08294 A33 2.09989 -0.00000 0.00000 -0.00000 0.00000 2.09989 A34 2.10749 -0.00000 -0.00000 -0.00000 -0.00000 2.10749 A35 2.07240 0.00000 0.00000 0.00000 0.00000 2.07241 A36 2.08697 -0.00000 -0.00000 0.00000 0.00000 2.08697 A37 2.03479 0.00000 0.00000 0.00000 0.00000 2.03479 A38 2.06154 -0.00000 0.00000 -0.00000 0.00000 2.06154 A39 2.17201 -0.00000 -0.00000 -0.00000 -0.00000 2.17201 A40 2.12803 0.00000 0.00000 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A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07434 -0.00000 0.00000 -0.00000 -0.00000 2.07434 A61 2.10873 0.00000 -0.00000 0.00000 0.00000 2.10873 A62 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A63 2.07288 -0.00000 -0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 0.00000 -0.00000 0.00000 0.00000 2.09876 A66 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A67 2.09400 -0.00000 -0.00000 -0.00000 -0.00000 2.09400 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09528 0.00000 -0.00000 0.00000 -0.00000 2.09528 A70 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.09369 -0.00000 -0.00000 -0.00000 -0.00000 2.09369 A72 2.09932 0.00000 -0.00000 0.00000 0.00000 2.09932 A73 2.10883 0.00000 -0.00000 0.00000 -0.00000 2.10883 A74 2.07645 -0.00000 0.00000 -0.00000 0.00000 2.07645 A75 2.09790 -0.00000 -0.00000 0.00000 -0.00000 2.09790 A76 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 A77 3.14184 -0.00000 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D37 2.85992 0.00000 -0.00000 0.00000 0.00000 2.85992 D38 1.55136 0.00000 -0.00000 0.00000 0.00000 1.55136 D39 -0.03814 0.00000 0.00000 -0.00000 0.00000 -0.03814 D40 -2.56368 -0.00000 0.00000 -0.00000 -0.00000 -2.56368 D41 2.45032 -0.00000 0.00000 -0.00000 0.00000 2.45032 D42 -0.07523 -0.00000 0.00000 -0.00000 -0.00000 -0.07523 D43 0.10053 -0.00000 -0.00000 0.00000 -0.00000 0.10053 D44 2.67384 0.00000 0.00000 0.00000 0.00000 2.67384 D45 -2.36174 -0.00000 -0.00000 0.00000 -0.00000 -2.36174 D46 0.21157 0.00000 0.00000 0.00000 0.00000 0.21157 D47 -2.85263 -0.00000 -0.00000 0.00000 -0.00000 -2.85263 D48 0.30341 -0.00000 -0.00000 0.00000 -0.00000 0.30341 D49 -0.25728 -0.00000 -0.00000 0.00000 0.00000 -0.25728 D50 2.89876 0.00000 -0.00000 0.00000 0.00000 2.89876 D51 2.32186 -0.00000 -0.00000 0.00000 -0.00000 2.32186 D52 -0.80529 -0.00000 -0.00000 0.00000 0.00000 -0.80529 D53 0.03046 0.00000 0.00000 -0.00000 -0.00000 0.03045 D54 3.04216 0.00000 0.00000 -0.00000 -0.00000 3.04216 D55 -2.52106 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0.00000 0.00000 0.00000 0.00000 2.76717 D74 -0.24004 0.00000 0.00000 0.00000 0.00000 -0.24004 D75 -0.09101 0.00000 0.00001 0.00000 0.00001 -0.09100 D76 3.02347 0.00000 0.00001 0.00000 0.00001 3.02347 D77 1.24800 0.00000 0.00000 0.00000 0.00001 1.24801 D78 -1.92070 0.00000 0.00000 0.00000 0.00001 -1.92070 D79 -2.68763 0.00000 0.00000 0.00000 0.00001 -2.68762 D80 0.42685 0.00000 0.00000 0.00000 0.00000 0.42686 D81 0.00533 -0.00000 -0.00000 0.00000 0.00000 0.00533 D82 -3.13557 -0.00000 -0.00000 0.00000 -0.00000 -3.13557 D83 3.13996 0.00000 -0.00000 -0.00000 -0.00000 3.13996 D84 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D85 3.14107 -0.00000 -0.00001 0.00000 -0.00001 3.14107 D86 -0.00053 -0.00000 -0.00001 0.00000 -0.00001 -0.00054 D87 -0.00124 -0.00000 -0.00001 0.00000 -0.00001 -0.00124 D88 3.14035 -0.00000 -0.00001 0.00000 -0.00000 3.14034 D89 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D90 0.00023 0.00000 -0.00000 0.00000 -0.00000 0.00023 D91 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D92 -3.14135 -0.00000 -0.00000 0.00000 -0.00000 -3.14135 D93 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D94 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D95 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D96 -3.14151 -0.00000 0.00000 -0.00000 0.00000 -3.14151 D97 -0.00022 -0.00000 0.00000 -0.00000 0.00000 -0.00022 D98 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D99 3.14122 0.00000 0.00000 -0.00000 0.00000 3.14122 D100 -0.00025 0.00000 0.00000 -0.00000 0.00000 -0.00025 D101 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D103 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D104 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D105 0.00012 0.00000 -0.00000 0.00000 -0.00000 0.00012 D106 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 0.00000 -0.00000 3.14140 D111 3.14148 0.00000 -0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.508854D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733241 5.276113 7.319203 2 9 0 -1.124125 7.878307 3.771817 3 9 0 3.834257 9.718502 3.961298 4 8 0 3.139161 5.677383 4.877616 5 1 0 3.376274 5.429701 3.957918 6 7 0 5.318367 7.406722 0.969491 7 7 0 4.494904 6.002086 2.518936 8 7 0 4.996975 7.113137 3.110074 9 7 0 2.017021 7.547521 8.471827 10 7 0 -0.448341 9.374279 15.437618 11 6 0 4.707971 6.228370 1.237033 12 6 0 5.478144 7.936519 2.169339 13 6 0 4.934102 7.260012 4.554923 14 6 0 3.530495 6.987236 5.059299 15 6 0 2.380850 8.044490 4.920574 16 6 0 1.044652 7.520226 4.566572 17 6 0 0.090946 8.347755 4.105458 18 6 0 0.283545 9.778275 4.193650 19 6 0 1.559008 10.217543 4.182534 20 6 0 2.589633 9.395839 4.384414 21 6 0 3.039704 7.615077 6.291401 22 6 0 2.290613 6.927848 7.363302 23 6 0 1.090211 5.482060 8.895659 24 6 0 1.333293 6.743642 9.357390 25 6 0 0.942628 7.293544 10.668642 26 6 0 0.246541 6.522478 11.606377 27 6 0 -0.113334 7.052187 12.832523 28 6 0 0.221005 8.374225 13.142794 29 6 0 0.916105 9.154782 12.215179 30 6 0 1.270852 8.614312 10.991141 31 6 0 -0.149436 8.927600 14.412435 32 1 0 4.413017 5.519294 0.476844 33 1 0 5.925055 8.892360 2.399117 34 1 0 0.837722 6.466661 4.694955 35 1 0 -0.579314 10.398520 4.430186 36 1 0 3.646784 8.420236 6.691238 37 1 0 0.580693 4.667194 9.387368 38 1 0 -0.020414 5.496251 11.383010 39 1 0 -0.652370 6.446765 13.551789 40 1 0 1.175058 10.179337 12.455930 41 1 0 1.809216 9.212560 10.267189 42 1 0 5.278847 8.256585 4.810866 43 1 0 5.595444 6.522463 5.016073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245942 0.000000 3 F 5.951858 5.292237 0.000000 4 O 2.845870 4.923663 4.201600 0.000000 5 H 3.744513 5.126782 4.313186 0.981536 0.000000 6 N 7.596806 7.041386 4.061750 4.797186 4.075664 7 N 5.585373 6.055031 4.040867 2.739862 1.910401 8 N 5.634126 6.204132 2.977318 2.938888 2.485854 9 N 2.562883 5.662712 5.325446 4.204160 5.167988 10 N 9.352161 11.780726 12.254185 11.749504 12.726778 11 C 6.837295 6.569685 4.512872 4.002324 3.132811 12 C 6.900953 6.794209 3.014788 4.231938 3.728406 13 C 4.671468 6.139842 2.757938 2.414676 2.476547 14 C 3.356371 4.910916 2.959340 1.379081 1.913828 15 C 3.719776 3.692168 2.415558 2.485976 2.958834 16 C 3.617620 2.337403 3.602870 2.807095 3.190174 17 C 4.739228 1.344653 3.988999 4.125377 4.396612 18 C 5.669230 2.401948 3.558809 5.043775 5.341408 19 C 5.855492 3.583282 2.339818 4.857270 5.126045 20 C 5.130159 4.058346 1.353599 3.791061 4.065828 21 C 2.869491 4.873916 3.238069 2.400695 3.214699 22 C 1.743800 5.046045 4.663070 2.909009 3.875532 23 C 1.714968 6.074458 7.058694 4.514534 5.441517 24 C 2.543188 6.206850 6.649994 4.946356 5.920684 25 C 3.989215 7.223545 7.696129 6.400993 7.377693 26 C 4.705695 8.068291 9.029591 7.372765 8.335965 27 C 6.079554 9.154265 10.069327 8.703411 9.673078 28 C 6.767523 9.480006 9.958039 9.170701 10.148295 29 C 6.299394 8.779652 8.772682 8.418676 9.386747 30 C 4.984026 7.641744 7.563662 7.035007 8.002548 31 C 8.197059 10.736563 11.212565 10.596771 11.574232 32 H 7.352429 6.861613 5.487233 4.584157 3.633283 33 H 7.406470 7.252829 2.737582 4.923438 4.573418 34 H 3.017621 2.587232 4.482405 2.439866 2.839499 35 H 6.319287 2.661153 4.490200 6.026307 6.368585 36 H 3.733831 5.619455 3.028731 3.327183 4.060481 37 H 2.444679 6.689698 8.095902 5.282433 6.154316 38 H 4.431512 8.051250 9.368442 7.234354 8.165409 39 H 6.775448 9.895439 11.082040 9.497838 10.454986 40 H 7.123141 9.273338 8.913051 9.030843 9.981012 41 H 4.918537 7.250833 6.642367 6.581316 7.521475 42 H 5.267474 6.497750 2.223917 3.351864 3.512631 43 H 4.666306 6.967000 3.798552 2.601280 2.690453 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197790 6.630625 6.149570 0.000000 10 N 15.698818 14.237265 13.665012 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431815 12 C 1.321305 2.197955 1.339576 7.200837 14.602658 13 C 3.608948 2.433211 1.453655 4.892255 12.323711 14 C 4.483189 2.890337 2.442518 3.774900 11.368316 15 C 4.964555 3.795854 3.315032 3.604268 10.971822 16 C 5.587174 4.289732 4.231780 4.024582 11.128620 17 C 6.168125 5.235845 5.155987 4.838938 11.391331 18 C 6.431866 5.899137 5.522094 5.126793 11.275002 19 C 5.688333 5.399733 4.754695 5.073148 11.463745 20 C 4.802528 4.315973 3.553867 4.522290 11.463117 21 C 5.792965 4.353256 3.768778 2.409295 9.945579 22 C 7.090659 5.402205 5.044668 1.299105 8.870257 23 C 9.187261 7.247411 7.169115 2.303202 7.766191 24 C 9.310066 7.570346 7.251761 1.377653 6.860295 25 C 10.641120 8.983554 8.579174 2.458622 5.385850 26 C 11.817303 10.044949 9.752060 3.743090 4.826389 27 C 13.052226 11.344984 10.983851 4.878467 3.505832 28 C 13.232856 11.694427 11.182831 5.072184 2.591206 29 C 12.202505 10.805759 10.184535 4.219951 3.506280 30 C 10.875391 9.433796 8.845832 2.835799 4.827455 31 C 14.591871 13.099002 12.550745 6.472170 1.157525 32 H 2.150521 2.099984 3.132929 8.589194 16.196248 33 H 2.149191 3.226975 2.128950 7.345687 14.520844 34 H 5.902455 4.280873 4.497685 4.101679 11.203259 35 H 7.463907 6.980630 6.605410 5.586055 11.055758 36 H 6.046469 4.896413 4.044287 2.566760 9.704608 37 H 10.040479 8.017378 8.055470 3.346273 7.734409 38 H 11.857228 9.960712 9.809688 4.102906 5.626906 39 H 13.960138 12.182611 11.890692 5.843229 3.488311 40 H 12.521688 11.278947 10.552424 4.848550 3.489127 41 H 10.100613 8.806560 8.111330 2.457410 5.644116 42 H 3.934462 3.309119 2.068724 4.954282 12.123439 43 H 4.151327 2.778071 2.083241 5.079182 12.380177 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070878 3.611973 1.516218 0.000000 15 C 4.720409 4.144175 2.695961 1.568029 0.000000 16 C 5.116114 5.057260 3.898162 2.589647 1.478376 17 C 5.834088 5.739301 4.984112 3.819859 2.449499 18 C 6.396793 5.871436 5.300929 4.368287 2.816579 19 C 5.874134 4.961417 4.502991 3.884632 2.437680 20 C 4.942290 3.921693 3.176061 2.672463 1.468741 21 C 5.500246 4.800074 2.594257 1.467356 1.580396 22 C 6.622995 6.176976 3.871093 2.617110 2.687370 23 C 8.502924 8.397721 6.064537 4.789384 4.902357 24 C 8.808754 8.382769 6.024628 4.833282 4.740772 25 C 10.211153 9.655179 7.301407 6.185112 5.972662 26 C 11.292217 10.882411 8.499423 7.339250 7.181348 27 C 12.584874 12.072704 9.697343 8.585146 8.354912 28 C 12.902895 12.175624 9.859325 8.844171 8.507559 29 C 11.977555 11.100238 8.855167 7.920853 7.522599 30 C 10.613630 9.797189 7.528508 6.552871 6.197466 31 C 14.299352 13.510933 11.215782 10.236604 9.862944 32 H 1.080589 3.137197 4.464567 4.892095 5.500278 33 H 3.150964 1.079889 2.879939 4.054625 4.431480 34 H 5.195463 5.483862 4.174847 2.766726 2.218489 35 H 7.452634 6.918503 6.345356 5.378027 3.813726 36 H 5.973168 4.902594 2.750844 2.174911 2.208851 37 H 9.268206 9.315227 7.001957 5.728534 5.882087 38 H 11.217597 11.003672 8.618634 7.404142 7.350012 39 H 13.432579 13.013944 10.621376 9.482133 9.287143 40 H 12.407871 11.373686 9.223816 8.393315 7.924209 41 H 9.942429 8.981342 6.797598 5.919205 5.502495 42 H 4.148715 2.668301 1.085132 2.174787 2.907818 43 H 3.892974 3.180756 1.092709 2.117050 3.557992 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411875 1.446119 0.000000 19 C 2.772647 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743039 4.083674 3.662323 2.647692 22 C 3.118498 4.179500 4.711682 4.634072 3.879970 23 C 4.785101 5.670694 6.420052 6.697621 6.157700 24 C 4.861926 5.630221 6.080721 6.236832 5.774341 25 C 6.107131 6.701649 6.966620 7.141379 6.828161 26 C 7.154812 7.721375 8.096302 8.395804 8.118068 27 C 8.359781 8.825072 9.067480 9.361545 9.174381 28 C 8.657904 9.038311 9.058832 9.245233 9.130351 29 C 7.822371 8.191444 8.070552 8.128110 8.011222 30 C 6.520988 6.991128 6.966740 7.000751 6.782242 31 C 10.017364 10.326073 10.263269 10.451489 10.405909 32 H 5.663522 6.312474 7.000436 6.629558 5.798399 33 H 5.513524 6.102870 5.985969 4.898882 3.914069 34 H 1.081342 2.108008 3.394880 3.853823 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477832 4.397215 4.403816 3.725952 2.718603 37 H 5.620954 6.456389 7.292884 7.671621 7.171155 38 H 7.189900 7.817048 8.373471 8.753972 8.426119 39 H 9.206863 9.664339 9.977458 10.338854 10.161121 40 H 8.326455 8.617446 8.319911 8.282389 8.231904 41 H 5.995464 6.455019 6.287733 6.172166 5.937144 42 H 4.304684 5.236433 5.258283 4.251748 2.951548 43 H 4.680523 5.870300 6.284343 5.535452 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615456 2.219634 1.365238 0.000000 25 C 4.864294 3.588324 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975517 4.405987 3.776835 2.419854 28 C 7.447346 6.306965 5.211362 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484442 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331458 7.342475 9.050905 9.478809 10.911659 33 H 5.010646 6.458453 8.786975 8.609229 9.786002 34 H 2.952326 3.073055 4.321934 4.696872 6.031557 35 H 4.930412 5.374497 6.848310 6.426004 7.132707 36 H 1.084756 2.125580 4.475312 3.907886 4.939802 37 H 4.931710 3.482991 1.079534 2.208833 2.944551 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869495 5.064266 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457908 3.726152 4.039145 2.673909 2.143539 42 H 2.759941 4.148495 6.475198 6.207033 7.351447 43 H 3.058116 4.073786 6.035789 6.087847 7.361712 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384276 0.000000 31 C 3.716904 2.452468 1.433680 2.452534 3.717610 32 H 11.926123 13.247657 13.643676 12.776293 11.401876 33 H 11.074091 12.194439 12.175026 11.023317 9.775571 34 H 6.936885 8.213852 8.682461 7.986608 6.666481 35 H 8.197772 9.056178 8.980413 8.024293 7.046463 36 H 6.270705 7.329764 7.304838 6.205650 4.916492 37 H 2.911656 4.247230 5.289110 5.314835 4.316035 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631929 9.740286 9.747647 8.640841 7.374808 43 H 8.487807 9.693691 9.917520 8.980671 7.666771 31 32 33 34 35 31 C 0.000000 32 H 15.054343 0.000000 33 H 13.461817 4.166409 0.000000 34 H 10.072742 5.610053 6.085708 0.000000 35 H 10.099194 8.022414 6.978579 4.187793 0.000000 36 H 8.618910 6.900816 4.882184 3.961368 5.185159 37 H 6.628383 9.737054 9.759605 5.032185 7.665988 38 H 4.579107 11.772863 11.295685 6.812354 8.525630 39 H 2.673611 14.052492 13.176705 8.981330 9.941094 40 H 2.673770 13.255145 11.196350 8.609907 8.218177 41 H 4.593537 10.782896 8.885337 6.287572 6.417335 42 H 11.050188 5.198670 2.576496 4.789661 6.249068 43 H 11.272975 4.796779 3.545916 4.768874 7.314009 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634061 2.243046 0.000000 39 H 8.333335 4.693583 2.450805 0.000000 40 H 6.514257 6.336645 4.950920 4.297965 0.000000 41 H 4.097788 4.789959 4.289936 4.949507 2.475359 42 H 2.495237 7.476680 8.882268 10.717206 8.887354 43 H 3.194525 6.906372 8.551541 10.578249 9.394893 41 42 43 41 H 0.000000 42 H 6.536336 0.000000 43 H 7.010447 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202184 0.0637651 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4147104045 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000007 -0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1390. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1757 1262. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2644. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2849 1854. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001045 0.000000155 -0.000000513 2 9 0.000000758 0.000001960 -0.000000443 3 9 0.000001195 -0.000000151 0.000000705 4 8 -0.000000428 -0.000000026 -0.000000228 5 1 -0.000000412 0.000000082 -0.000000201 6 7 0.000000916 -0.000000169 0.000000464 7 7 0.000000035 -0.000000048 0.000000111 8 7 0.000000388 -0.000000446 0.000000388 9 7 -0.000000108 -0.000000236 -0.000000027 10 7 -0.000000588 -0.000000603 -0.000000129 11 6 0.000000407 0.000000103 0.000000141 12 6 0.000000876 -0.000000462 0.000000560 13 6 0.000000232 -0.000000659 0.000000348 14 6 0.000000074 -0.000000199 0.000000120 15 6 0.000000612 0.000000385 0.000000192 16 6 0.000000299 0.000000928 -0.000000205 17 6 0.000000548 0.000001309 -0.000000264 18 6 0.000001298 0.000001292 0.000000094 19 6 0.000001542 0.000000707 0.000000420 20 6 0.000001274 0.000000343 0.000000367 21 6 0.000000066 -0.000000207 0.000000157 22 6 -0.000000331 -0.000000169 -0.000000136 23 6 -0.000001178 0.000000059 -0.000000594 24 6 -0.000000818 -0.000000199 -0.000000259 25 6 -0.000000730 -0.000000208 -0.000000246 26 6 -0.000001174 -0.000000125 -0.000000530 27 6 -0.000001172 -0.000000303 -0.000000476 28 6 -0.000000649 -0.000000436 -0.000000231 29 6 -0.000000176 -0.000000456 0.000000041 30 6 -0.000000262 -0.000000431 0.000000035 31 6 -0.000000761 -0.000000425 0.000000077 32 1 0.000000200 0.000000309 -0.000000031 33 1 0.000001259 -0.000000639 0.000000867 34 1 -0.000000102 0.000000888 -0.000000422 35 1 0.000001524 0.000001575 0.000000094 36 1 0.000000360 -0.000000561 0.000000400 37 1 -0.000001584 0.000000178 -0.000000815 38 1 -0.000001550 0.000000029 -0.000000745 39 1 -0.000001512 -0.000000133 -0.000000651 40 1 0.000000145 -0.000000656 0.000000346 41 1 0.000000101 -0.000000491 0.000000246 42 1 0.000000599 -0.000000851 0.000000625 43 1 -0.000000129 -0.000001013 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001960 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000040 Search for a local minimum. Step number 70 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 70 DE= 3.05D-11 DEPred=-2.51D-12 R=-1.21D+01 Trust test=-1.21D+01 RLast= 1.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00043 0.00167 0.00315 0.00351 0.00978 Eigenvalues --- 0.01230 0.01517 0.01556 0.01575 0.01825 Eigenvalues --- 0.01863 0.01954 0.01995 0.02044 0.02115 Eigenvalues --- 0.02132 0.02161 0.02173 0.02187 0.02217 Eigenvalues --- 0.02233 0.02238 0.02261 0.02290 0.02420 Eigenvalues --- 0.02457 0.02535 0.02588 0.02632 0.02783 Eigenvalues --- 0.02891 0.03672 0.04191 0.05307 0.05619 Eigenvalues --- 0.05771 0.05887 0.06581 0.06718 0.07536 Eigenvalues --- 0.07705 0.08560 0.09179 0.10109 0.12523 Eigenvalues --- 0.13078 0.14350 0.15671 0.15887 0.15937 Eigenvalues --- 0.15998 0.16001 0.16018 0.16018 0.16122 Eigenvalues --- 0.16569 0.17659 0.19667 0.20478 0.21275 Eigenvalues --- 0.21991 0.22339 0.22905 0.23029 0.23992 Eigenvalues --- 0.24153 0.24280 0.24419 0.24618 0.24986 Eigenvalues --- 0.25166 0.25883 0.26153 0.26965 0.27906 Eigenvalues --- 0.29368 0.29824 0.30775 0.31843 0.32388 Eigenvalues --- 0.33201 0.34196 0.34445 0.35013 0.35119 Eigenvalues --- 0.35293 0.35349 0.35398 0.35460 0.35482 Eigenvalues --- 0.35506 0.35619 0.35710 0.35803 0.35908 Eigenvalues --- 0.36001 0.36194 0.36780 0.40289 0.42182 Eigenvalues --- 0.42761 0.43918 0.44081 0.46045 0.46435 Eigenvalues --- 0.46930 0.47980 0.48288 0.49425 0.49809 Eigenvalues --- 0.51111 0.51481 0.51950 0.52890 0.53518 Eigenvalues --- 0.54571 0.56503 0.57063 0.59082 0.60700 Eigenvalues --- 0.64976 0.67499 1.34061 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-3.22505381D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37382 0.62618 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000512 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 -0.00000 -0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 -0.00000 -0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 -0.00000 0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 0.00000 -0.00000 0.00000 0.00000 2.60609 R7 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 -0.00000 0.00000 0.00000 2.49691 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 0.00000 0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 -0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45495 -0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 -0.00000 0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 0.00000 -0.00000 0.00000 0.00000 2.05060 R20 2.06492 -0.00000 -0.00000 0.00000 -0.00000 2.06492 R21 2.96315 -0.00000 -0.00000 -0.00000 -0.00000 2.96314 R22 2.77290 -0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 -0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98652 0.00000 -0.00000 0.00000 -0.00000 2.98652 R26 2.54025 0.00000 -0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73277 0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 0.00000 -0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 0.00000 -0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 -0.00000 -0.00000 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0.00000 0.00023 D91 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D92 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D93 -3.14143 0.00000 0.00000 -0.00000 0.00000 -3.14143 D94 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D95 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D96 -3.14151 0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00022 0.00000 -0.00000 0.00000 -0.00000 -0.00022 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14122 -0.00000 -0.00000 -0.00000 -0.00000 3.14122 D100 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D101 0.00012 0.00000 0.00000 -0.00000 0.00000 0.00012 D102 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D103 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D104 0.00020 0.00000 0.00000 -0.00000 0.00000 0.00020 D105 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 0.00000 -0.00000 0.00000 0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 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 0.000020 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.065054D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733231 5.276117 7.319199 2 9 0 -1.124126 7.878304 3.771812 3 9 0 3.834253 9.718501 3.961290 4 8 0 3.139161 5.677384 4.877617 5 1 0 3.376274 5.429702 3.957920 6 7 0 5.318377 7.406719 0.969494 7 7 0 4.494905 6.002088 2.518938 8 7 0 4.996977 7.113137 3.110077 9 7 0 2.017020 7.547522 8.471827 10 7 0 -0.448331 9.374275 15.437623 11 6 0 4.707977 6.228369 1.237036 12 6 0 5.478152 7.936517 2.169342 13 6 0 4.934101 7.260015 4.554925 14 6 0 3.530493 6.987237 5.059299 15 6 0 2.380848 8.044490 4.920571 16 6 0 1.044651 7.520224 4.566568 17 6 0 0.090943 8.347753 4.105454 18 6 0 0.283541 9.778273 4.193647 19 6 0 1.559004 10.217541 4.182530 20 6 0 2.589630 9.395839 4.384410 21 6 0 3.039700 7.615080 6.291399 22 6 0 2.290608 6.927851 7.363301 23 6 0 1.090203 5.482064 8.895656 24 6 0 1.333290 6.743644 9.357388 25 6 0 0.942627 7.293545 10.668642 26 6 0 0.246541 6.522478 11.606378 27 6 0 -0.113331 7.052186 12.832525 28 6 0 0.221010 8.374223 13.142797 29 6 0 0.916108 9.154781 12.215182 30 6 0 1.270852 8.614312 10.991142 31 6 0 -0.149428 8.927597 14.412440 32 1 0 4.413023 5.519293 0.476847 33 1 0 5.925064 8.892357 2.399120 34 1 0 0.837721 6.466659 4.694949 35 1 0 -0.579318 10.398517 4.430184 36 1 0 3.646779 8.420239 6.691237 37 1 0 0.580682 4.667198 9.387363 38 1 0 -0.020415 5.496251 11.383010 39 1 0 -0.652365 6.446763 13.551792 40 1 0 1.175063 10.179336 12.455933 41 1 0 1.809216 9.212560 10.267190 42 1 0 5.278844 8.256588 4.810867 43 1 0 5.595444 6.522467 5.016078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245934 0.000000 3 F 5.951859 5.292235 0.000000 4 O 2.845870 4.923665 4.201600 0.000000 5 H 3.744513 5.126782 4.313184 0.981536 0.000000 6 N 7.596808 7.041394 4.061749 4.797188 4.075666 7 N 5.585372 6.055031 4.040863 2.739862 1.910400 8 N 5.634127 6.204134 2.977316 2.938889 2.485854 9 N 2.562883 5.662716 5.325451 4.204160 5.167988 10 N 9.352161 11.780737 12.254193 11.749503 12.726777 11 C 6.837295 6.569688 4.512868 4.002324 3.132812 12 C 6.900955 6.794216 3.014789 4.231940 3.728407 13 C 4.671469 6.139843 2.757938 2.414676 2.476548 14 C 3.356372 4.910917 2.959341 1.379081 1.913828 15 C 3.719773 3.692168 2.415558 2.485976 2.958833 16 C 3.617615 2.337402 3.602869 2.807096 3.190173 17 C 4.739221 1.344653 3.988998 4.125378 4.396611 18 C 5.669223 2.401948 3.558809 5.043776 5.341408 19 C 5.855486 3.583282 2.339818 4.857270 5.126044 20 C 5.130157 4.058346 1.353599 3.791061 4.065827 21 C 2.869491 4.873916 3.238072 2.400695 3.214699 22 C 1.743800 5.046044 4.663073 2.909009 3.875531 23 C 1.714968 6.074455 7.058696 4.514534 5.441517 24 C 2.543188 6.206852 6.649998 4.946356 5.920684 25 C 3.989215 7.223550 7.696134 6.400993 7.377692 26 C 4.705695 8.068297 9.029596 7.372764 8.335964 27 C 6.079554 9.154272 10.069333 8.703410 9.673077 28 C 6.767523 9.480015 9.958046 9.170700 10.148294 29 C 6.299394 8.779660 8.772689 8.418676 9.386746 30 C 4.984025 7.641751 7.563668 7.035006 8.002548 31 C 8.197059 10.736573 11.212572 10.596771 11.574232 32 H 7.352429 6.861615 5.487228 4.584157 3.633283 33 H 7.406472 7.252839 2.737586 4.923440 4.573420 34 H 3.017617 2.587232 4.482404 2.439866 2.839497 35 H 6.319278 2.661154 4.490200 6.026307 6.368585 36 H 3.733832 5.619454 3.028736 3.327183 4.060481 37 H 2.444679 6.689692 8.095904 5.282433 6.154316 38 H 4.431511 8.051254 9.368446 7.234353 8.165408 39 H 6.775448 9.895447 11.082046 9.497837 10.454986 40 H 7.123141 9.273347 8.913059 9.030843 9.981011 41 H 4.918537 7.250839 6.642374 6.581316 7.521475 42 H 5.267476 6.497750 2.223919 3.351864 3.512631 43 H 4.666309 6.967001 3.798553 2.601281 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197791 6.630624 6.149569 0.000000 10 N 15.698820 14.237263 13.665011 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830940 15.431815 12 C 1.321305 2.197955 1.339576 7.200838 14.602659 13 C 3.608948 2.433211 1.453655 4.892253 12.323708 14 C 4.483190 2.890336 2.442518 3.774900 11.368316 15 C 4.964558 3.795851 3.315032 3.604271 10.971826 16 C 5.587178 4.289730 4.231781 4.024587 11.128627 17 C 6.168132 5.235844 5.155989 4.838941 11.391340 18 C 6.431874 5.899137 5.522097 5.126794 11.275010 19 C 5.688340 5.399732 4.754697 5.073149 11.463752 20 C 4.802531 4.315971 3.553867 4.522293 11.463123 21 C 5.792966 4.353255 3.768779 2.409295 9.945579 22 C 7.090660 5.402204 5.044668 1.299105 8.870257 23 C 9.187263 7.247410 7.169115 2.303202 7.766191 24 C 9.310068 7.570345 7.251761 1.377653 6.860295 25 C 10.641121 8.983553 8.579173 2.458622 5.385850 26 C 11.817305 10.044947 9.752059 3.743090 4.826389 27 C 13.052228 11.344983 10.983850 4.878467 3.505832 28 C 13.232858 11.694426 11.182830 5.072184 2.591206 29 C 12.202507 10.805758 10.184534 4.219951 3.506280 30 C 10.875393 9.433795 8.845831 2.835799 4.827455 31 C 14.591873 13.099001 12.550744 6.472170 1.157525 32 H 2.150521 2.099984 3.132929 8.589194 16.196249 33 H 2.149191 3.226975 2.128950 7.345690 14.520846 34 H 5.902458 4.280870 4.497684 4.101685 11.203268 35 H 7.463916 6.980630 6.605412 5.586055 11.055765 36 H 6.046470 4.896412 4.044287 2.566758 9.704606 37 H 10.040480 8.017377 8.055470 3.346273 7.734409 38 H 11.857230 9.960711 9.809687 4.102906 5.626906 39 H 13.960139 12.182610 11.890691 5.843229 3.488312 40 H 12.521690 11.278946 10.552423 4.848550 3.489127 41 H 10.100615 8.806558 8.111330 2.457410 5.644116 42 H 3.934462 3.309119 2.068724 4.954280 12.123436 43 H 4.151326 2.778073 2.083241 5.079178 12.380170 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070878 3.611974 1.516218 0.000000 15 C 4.720409 4.144178 2.695960 1.568029 0.000000 16 C 5.116115 5.057264 3.898163 2.589647 1.478376 17 C 5.834091 5.739308 4.984113 3.819860 2.449499 18 C 6.396796 5.871444 5.300930 4.368287 2.816579 19 C 5.874135 4.961423 4.502990 3.884631 2.437680 20 C 4.942289 3.921697 3.176061 2.672463 1.468741 21 C 5.500246 4.800076 2.594257 1.467357 1.580396 22 C 6.622995 6.176977 3.871093 2.617110 2.687370 23 C 8.502925 8.397722 6.064537 4.789384 4.902356 24 C 8.808754 8.382771 6.024627 4.833282 4.740773 25 C 10.211153 9.655180 7.301405 6.185112 5.972664 26 C 11.292217 10.882413 8.499421 7.339250 7.181351 27 C 12.584874 12.072705 9.697341 8.585145 8.354916 28 C 12.902896 12.175625 9.859322 8.844171 8.507563 29 C 11.977555 11.100239 8.855164 7.920853 7.522603 30 C 10.613630 9.797190 7.528506 6.552871 6.197469 31 C 14.299353 13.510934 11.215779 10.236604 9.862948 32 H 1.080589 3.137197 4.464567 4.892094 5.500277 33 H 3.150964 1.079889 2.879938 4.054627 4.431485 34 H 5.195462 5.483865 4.174847 2.766726 2.218490 35 H 7.452638 6.918511 6.345356 5.378026 3.813726 36 H 5.973169 4.902596 2.750844 2.174911 2.208852 37 H 9.268207 9.315229 7.001958 5.728534 5.882086 38 H 11.217597 11.003673 8.618633 7.404141 7.350014 39 H 13.432579 13.013945 10.621374 9.482133 9.287146 40 H 12.407871 11.373687 9.223813 8.393315 7.924214 41 H 9.942429 8.981343 6.797596 5.919205 5.502498 42 H 4.148715 2.668301 1.085132 2.174787 2.907817 43 H 3.892975 3.180755 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743038 4.083673 3.662321 2.647692 22 C 3.118499 4.179499 4.711680 4.634071 3.879970 23 C 4.785100 5.670691 6.420048 6.697617 6.157699 24 C 4.861929 5.630223 6.080721 6.236831 5.774343 25 C 6.107135 6.701653 6.966622 7.141381 6.828164 26 C 7.154817 7.721379 8.096305 8.395806 8.118071 27 C 8.359787 8.825078 9.067484 9.361548 9.174386 28 C 8.657910 9.038318 9.058838 9.245238 9.130356 29 C 7.822378 8.191451 8.070557 8.128115 8.011227 30 C 6.520994 6.991133 6.966744 7.000755 6.782247 31 C 10.017371 10.326081 10.263276 10.451495 10.405915 32 H 5.663522 6.312476 7.000439 6.629559 5.798398 33 H 5.513530 6.102879 5.985980 4.898892 3.914076 34 H 1.081343 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181819 1.088659 2.160210 3.324107 36 H 3.477832 4.397214 4.403814 3.725950 2.718604 37 H 5.620951 6.456384 7.292878 7.671617 7.171154 38 H 7.189904 7.817051 8.373472 8.753973 8.426121 39 H 9.206869 9.664345 9.977462 10.338858 10.161125 40 H 8.326462 8.617454 8.319918 8.282395 8.231910 41 H 5.995470 6.455025 6.287737 6.172170 5.937149 42 H 4.304684 5.236433 5.258282 4.251747 2.951547 43 H 4.680523 5.870301 6.284343 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615456 2.219634 1.365238 0.000000 25 C 4.864294 3.588324 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975517 4.405987 3.776835 2.419854 28 C 7.447346 6.306965 5.211362 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484442 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331458 7.342474 9.050905 9.478809 10.911659 33 H 5.010649 6.458455 8.786977 8.609231 9.786004 34 H 2.952327 3.073057 4.321934 4.696876 6.031563 35 H 4.930409 5.374493 6.848303 6.426002 7.132708 36 H 1.084756 2.125580 4.475312 3.907885 4.939800 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869495 5.064266 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457908 3.726152 4.039145 2.673909 2.143539 42 H 2.759941 4.148495 6.475199 6.207032 7.351445 43 H 3.058116 4.073785 6.035790 6.087845 7.361708 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384276 0.000000 31 C 3.716904 2.452468 1.433680 2.452534 3.717610 32 H 11.926123 13.247658 13.643676 12.776294 11.401877 33 H 11.074093 12.194441 12.175027 11.023319 9.775574 34 H 6.936891 8.213859 8.682469 7.986616 6.666488 35 H 8.197773 9.056181 8.980418 8.024298 7.046466 36 H 6.270703 7.329762 7.304837 6.205649 4.916490 37 H 2.911656 4.247230 5.289110 5.314834 4.316035 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631927 9.740284 9.747645 8.640838 7.374806 43 H 8.487803 9.693686 9.917515 8.980665 7.666766 31 32 33 34 35 31 C 0.000000 32 H 15.054344 0.000000 33 H 13.461818 4.166409 0.000000 34 H 10.072751 5.610051 6.085713 0.000000 35 H 10.099200 8.022417 6.978591 4.187793 0.000000 36 H 8.618908 6.900816 4.882187 3.961369 5.185155 37 H 6.628383 9.737053 9.759607 5.032184 7.665979 38 H 4.579107 11.772863 11.295686 6.812360 8.525630 39 H 2.673611 14.052493 13.176706 8.981337 9.941097 40 H 2.673770 13.255146 11.196352 8.609915 8.218183 41 H 4.593538 10.782896 8.885340 6.287579 6.417338 42 H 11.050185 5.198669 2.576495 4.789661 6.249067 43 H 11.272968 4.796780 3.545913 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634060 2.243046 0.000000 39 H 8.333334 4.693583 2.450805 0.000000 40 H 6.514255 6.336645 4.950920 4.297965 0.000000 41 H 4.097786 4.789959 4.289936 4.949507 2.475359 42 H 2.495237 7.476681 8.882267 10.717204 8.887351 43 H 3.194525 6.906373 8.551538 10.578244 9.394886 41 42 43 41 H 0.000000 42 H 6.536333 0.000000 43 H 7.010442 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202183 0.0637651 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4145966573 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000005 0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2917. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1212 343. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2917. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1155 225. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000977 0.000000040 -0.000000503 2 9 0.000000617 0.000001921 -0.000000463 3 9 0.000001395 -0.000000090 0.000000674 4 8 -0.000000444 -0.000000006 -0.000000219 5 1 -0.000000397 0.000000070 -0.000000224 6 7 0.000000841 -0.000000080 0.000000447 7 7 0.000000116 -0.000000124 0.000000083 8 7 0.000000434 -0.000000422 0.000000331 9 7 -0.000000326 -0.000000226 -0.000000000 10 7 -0.000000697 -0.000000533 -0.000000003 11 6 0.000000331 0.000000031 0.000000180 12 6 0.000000896 -0.000000415 0.000000634 13 6 0.000000257 -0.000000668 0.000000360 14 6 0.000000072 -0.000000203 0.000000097 15 6 0.000000472 0.000000261 0.000000107 16 6 0.000000367 0.000000870 -0.000000169 17 6 0.000000763 0.000001405 -0.000000192 18 6 0.000001344 0.000001244 0.000000131 19 6 0.000001458 0.000000818 0.000000395 20 6 0.000001060 0.000000286 0.000000411 21 6 0.000000122 -0.000000237 0.000000110 22 6 -0.000000359 -0.000000150 -0.000000062 23 6 -0.000001135 0.000000065 -0.000000571 24 6 -0.000000721 -0.000000107 -0.000000326 25 6 -0.000000711 -0.000000225 -0.000000265 26 6 -0.000001180 -0.000000125 -0.000000502 27 6 -0.000001158 -0.000000131 -0.000000433 28 6 -0.000000707 -0.000000382 -0.000000111 29 6 -0.000000268 -0.000000544 0.000000161 30 6 -0.000000240 -0.000000422 0.000000059 31 6 -0.000000586 -0.000000597 -0.000000326 32 1 0.000000197 0.000000322 -0.000000038 33 1 0.000001240 -0.000000656 0.000000847 34 1 -0.000000093 0.000000981 -0.000000422 35 1 0.000001533 0.000001574 0.000000084 36 1 0.000000378 -0.000000542 0.000000403 37 1 -0.000001563 0.000000160 -0.000000811 38 1 -0.000001553 0.000000018 -0.000000748 39 1 -0.000001519 -0.000000134 -0.000000681 40 1 0.000000147 -0.000000668 0.000000324 41 1 0.000000118 -0.000000500 0.000000249 42 1 0.000000603 -0.000000856 0.000000630 43 1 -0.000000125 -0.000001023 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001921 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000032 Search for a local minimum. Step number 71 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 71 DE= 2.36D-11 DEPred=-4.07D-12 R=-5.82D+00 Trust test=-5.82D+00 RLast= 2.34D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00050 0.00178 0.00233 0.00321 0.00911 Eigenvalues --- 0.01190 0.01525 0.01542 0.01582 0.01825 Eigenvalues --- 0.01866 0.01956 0.01998 0.02031 0.02114 Eigenvalues --- 0.02132 0.02151 0.02171 0.02189 0.02218 Eigenvalues --- 0.02232 0.02236 0.02252 0.02295 0.02419 Eigenvalues --- 0.02452 0.02534 0.02585 0.02629 0.02778 Eigenvalues --- 0.02837 0.03716 0.04247 0.05290 0.05609 Eigenvalues --- 0.05777 0.05873 0.06589 0.06698 0.07528 Eigenvalues --- 0.07675 0.08451 0.09162 0.10107 0.12457 Eigenvalues --- 0.13056 0.14421 0.15655 0.15886 0.15944 Eigenvalues --- 0.15994 0.16000 0.16006 0.16019 0.16125 Eigenvalues --- 0.16548 0.17793 0.19700 0.20488 0.21269 Eigenvalues --- 0.21997 0.22409 0.22906 0.23017 0.23982 Eigenvalues --- 0.24172 0.24286 0.24402 0.24620 0.24988 Eigenvalues --- 0.25177 0.25850 0.26172 0.26943 0.27975 Eigenvalues --- 0.29370 0.29828 0.30738 0.31894 0.32332 Eigenvalues --- 0.33186 0.34226 0.34440 0.35014 0.35097 Eigenvalues --- 0.35283 0.35345 0.35390 0.35460 0.35482 Eigenvalues --- 0.35509 0.35613 0.35703 0.35814 0.35921 Eigenvalues --- 0.36003 0.36191 0.36802 0.40391 0.42218 Eigenvalues --- 0.42760 0.43612 0.44034 0.46025 0.46317 Eigenvalues --- 0.46932 0.48050 0.48317 0.49478 0.49738 Eigenvalues --- 0.51078 0.51357 0.51937 0.52937 0.53683 Eigenvalues --- 0.54433 0.56494 0.57165 0.59076 0.60647 Eigenvalues --- 0.64985 0.67496 1.31240 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-1.80773273D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.84536 0.15464 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003159 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 -0.00000 0.00000 0.00000 0.00000 2.54103 R4 2.55793 0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 0.00000 -0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 0.00000 -0.00000 0.00000 0.00000 2.49691 R9 2.56053 -0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 -0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 -0.00000 -0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 0.00000 0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96314 0.00000 0.00000 0.00000 0.00000 2.96315 R22 2.77290 0.00000 -0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 -0.00000 -0.00000 -0.00000 -0.00000 2.79372 R24 2.77552 0.00000 -0.00000 -0.00000 -0.00000 2.77552 R25 2.98652 -0.00000 0.00000 0.00000 0.00000 2.98652 R26 2.54025 0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73277 -0.00000 -0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 -0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 -0.00000 0.00000 0.00000 0.00000 2.05727 R31 2.51989 0.00000 0.00000 0.00000 0.00000 2.51989 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 0.00000 0.00000 2.57993 R35 2.04002 -0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 0.00000 2.78656 R37 2.64456 0.00000 0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64280 -0.00000 -0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 -0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 -0.00000 -0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 -0.00000 -0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55365 -0.00000 -0.00000 -0.00000 -0.00000 1.55365 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 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0.00000 0.00000 2.12018 A59 2.08866 0.00000 -0.00000 0.00000 0.00000 2.08866 A60 2.07434 -0.00000 -0.00000 -0.00000 -0.00000 2.07434 A61 2.10873 -0.00000 -0.00000 0.00000 0.00000 2.10873 A62 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.07288 0.00000 -0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 -0.00000 -0.00000 -0.00000 -0.00000 2.09876 A66 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A67 2.09400 0.00000 -0.00000 -0.00000 -0.00000 2.09400 A68 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09528 -0.00000 -0.00000 -0.00000 -0.00000 2.09528 A70 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A72 2.09932 -0.00000 -0.00000 -0.00000 -0.00000 2.09932 A73 2.10883 -0.00000 -0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 0.00000 0.00000 0.00000 2.07645 A75 2.09790 0.00000 -0.00000 -0.00000 -0.00000 2.09790 A76 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 A77 3.14184 -0.00000 -0.00000 -0.00000 -0.00000 3.14184 D1 0.00920 -0.00000 -0.00000 -0.00000 -0.00000 0.00920 D2 3.12517 0.00000 -0.00000 -0.00000 -0.00000 3.12516 D3 -0.00783 0.00000 0.00000 0.00000 0.00000 -0.00783 D4 3.14005 -0.00000 0.00000 -0.00000 -0.00000 3.14005 D5 -0.81324 0.00000 0.00000 0.00001 0.00001 -0.81324 D6 1.73350 -0.00000 0.00000 0.00000 0.00001 1.73351 D7 2.95449 -0.00000 0.00000 0.00001 0.00001 2.95450 D8 -0.00820 0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D10 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D11 -3.13188 0.00000 0.00000 0.00000 0.00000 -3.13188 D12 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D13 3.12650 -0.00000 -0.00000 -0.00000 -0.00000 3.12649 D14 0.00525 0.00000 -0.00000 0.00000 0.00000 0.00525 D15 -3.13693 0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00506 0.00000 -0.00000 0.00000 0.00000 -0.00505 D17 3.13461 -0.00000 -0.00000 -0.00000 -0.00000 3.13461 D18 -3.12953 0.00000 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0.00000 0.00000 -0.92345 D37 2.85992 0.00000 0.00000 0.00000 0.00000 2.85992 D38 1.55136 0.00000 0.00000 0.00000 0.00000 1.55136 D39 -0.03814 -0.00000 0.00000 0.00000 0.00000 -0.03813 D40 -2.56368 -0.00000 0.00000 0.00000 0.00000 -2.56368 D41 2.45032 -0.00000 -0.00000 0.00000 0.00000 2.45032 D42 -0.07523 -0.00000 -0.00000 -0.00000 -0.00000 -0.07523 D43 0.10053 -0.00000 -0.00000 -0.00000 -0.00000 0.10052 D44 2.67384 0.00000 0.00000 0.00000 0.00000 2.67384 D45 -2.36174 -0.00000 -0.00000 -0.00000 -0.00000 -2.36174 D46 0.21157 -0.00000 0.00000 0.00000 0.00000 0.21157 D47 -2.85263 0.00000 0.00000 0.00000 0.00000 -2.85263 D48 0.30341 0.00000 0.00000 0.00000 0.00000 0.30341 D49 -0.25728 0.00000 0.00000 0.00000 0.00000 -0.25727 D50 2.89876 0.00000 0.00000 0.00000 0.00000 2.89876 D51 2.32185 -0.00000 0.00000 0.00001 0.00001 2.32186 D52 -0.80530 -0.00000 0.00000 0.00001 0.00001 -0.80529 D53 0.03046 -0.00000 -0.00000 -0.00001 -0.00001 0.03045 D54 3.04216 0.00000 -0.00000 -0.00000 -0.00001 3.04216 D55 -2.52106 -0.00000 -0.00000 -0.00001 -0.00001 -2.52107 D56 0.49064 -0.00000 -0.00000 -0.00000 -0.00001 0.49064 D57 1.19109 0.00000 -0.00000 -0.00001 -0.00001 1.19108 D58 -2.08039 0.00000 -0.00000 -0.00001 -0.00001 -2.08040 D59 -0.21495 0.00000 -0.00000 -0.00000 -0.00000 -0.21496 D60 -2.56676 0.00000 -0.00000 -0.00000 -0.00000 -2.56676 D61 2.31334 0.00000 -0.00000 -0.00000 -0.00000 2.31334 D62 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D63 3.13312 0.00000 -0.00000 -0.00000 -0.00000 3.13311 D64 -0.20402 0.00000 -0.00000 -0.00000 -0.00000 -0.20402 D65 -0.02306 0.00000 -0.00000 -0.00000 -0.00000 -0.02306 D66 2.92299 0.00000 -0.00000 -0.00000 -0.00000 2.92299 D67 -2.84909 -0.00000 -0.00000 -0.00000 -0.00000 -2.84909 D68 0.46852 -0.00000 -0.00000 -0.00000 -0.00000 0.46851 D69 0.48412 0.00000 -0.00000 -0.00000 -0.00000 0.48412 D70 -2.48146 -0.00000 -0.00000 -0.00000 -0.00000 -2.48147 D71 -0.25695 0.00000 0.00000 0.00000 0.00000 -0.25695 D72 2.69625 0.00000 0.00000 0.00000 0.00000 2.69625 D73 2.76717 0.00000 0.00000 0.00001 0.00001 2.76718 D74 -0.24004 0.00000 0.00000 0.00000 0.00000 -0.24004 D75 -0.09101 0.00000 0.00000 0.00002 0.00003 -0.09098 D76 3.02347 0.00000 0.00000 0.00002 0.00002 3.02349 D77 1.24800 0.00000 0.00000 0.00002 0.00002 1.24803 D78 -1.92070 0.00000 0.00000 0.00002 0.00002 -1.92068 D79 -2.68763 0.00000 0.00000 0.00002 0.00002 -2.68761 D80 0.42685 0.00000 0.00000 0.00002 0.00002 0.42687 D81 0.00533 -0.00000 -0.00000 -0.00000 -0.00000 0.00533 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.13996 0.00000 -0.00000 0.00000 0.00000 3.13996 D84 -0.00095 -0.00000 -0.00000 0.00000 0.00000 -0.00095 D85 3.14107 -0.00000 -0.00000 0.00002 0.00002 3.14110 D86 -0.00053 -0.00000 -0.00000 0.00003 0.00002 -0.00051 D87 -0.00124 0.00000 -0.00000 0.00003 0.00003 -0.00121 D88 3.14034 0.00000 -0.00000 0.00003 0.00003 3.14037 D89 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D90 0.00023 0.00000 -0.00000 0.00000 0.00000 0.00024 D91 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00010 D92 -3.14135 -0.00000 -0.00000 0.00000 0.00000 -3.14134 D93 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D94 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D96 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D100 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D103 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D104 0.00020 -0.00000 -0.00000 -0.00000 -0.00000 0.00020 D105 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D106 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 -0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-8.793632D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733265 5.276101 7.319211 2 9 0 -1.124121 7.878338 3.771850 3 9 0 3.834277 9.718499 3.961310 4 8 0 3.139156 5.677379 4.877610 5 1 0 3.376264 5.429699 3.957910 6 7 0 5.318343 7.406724 0.969479 7 7 0 4.494891 6.002082 2.518924 8 7 0 4.996968 7.113128 3.110064 9 7 0 2.017032 7.547515 8.471828 10 7 0 -0.448385 9.374293 15.437594 11 6 0 4.707948 6.228371 1.237021 12 6 0 5.478131 7.936514 2.169328 13 6 0 4.934106 7.259997 4.554914 14 6 0 3.530500 6.987228 5.059297 15 6 0 2.380862 8.044492 4.920584 16 6 0 1.044658 7.520238 4.566589 17 6 0 0.090955 8.347776 4.105483 18 6 0 0.283565 9.778294 4.193678 19 6 0 1.559031 10.217554 4.182556 20 6 0 2.589651 9.395842 4.384429 21 6 0 3.039722 7.615067 6.291405 22 6 0 2.290629 6.927839 7.363306 23 6 0 1.090230 5.482050 8.895665 24 6 0 1.333304 6.743636 9.357391 25 6 0 0.942629 7.293541 10.668639 26 6 0 0.246571 6.522465 11.606387 27 6 0 -0.113316 7.052179 12.832528 28 6 0 0.220984 8.374230 13.142781 29 6 0 0.916056 9.154797 12.215154 30 6 0 1.270815 8.614323 10.991121 31 6 0 -0.149470 8.927610 14.412417 32 1 0 4.412986 5.519300 0.476830 33 1 0 5.925044 8.892354 2.399107 34 1 0 0.837721 6.466674 4.694972 35 1 0 -0.579288 10.398544 4.430219 36 1 0 3.646810 8.420219 6.691242 37 1 0 0.580711 4.667184 9.387373 38 1 0 -0.020352 5.496226 11.383035 39 1 0 -0.652329 6.446748 13.551804 40 1 0 1.174980 10.179363 12.455891 41 1 0 1.809158 9.212578 10.267160 42 1 0 5.278860 8.256565 4.810860 43 1 0 5.595446 6.522441 5.016056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245957 0.000000 3 F 5.951860 5.292239 0.000000 4 O 2.845869 4.923662 4.201600 0.000000 5 H 3.744513 5.126784 4.313188 0.981536 0.000000 6 N 7.596804 7.041380 4.061749 4.797184 4.075662 7 N 5.585372 6.055035 4.040871 2.739863 1.910400 8 N 5.634123 6.204131 2.977319 2.938888 2.485852 9 N 2.562883 5.662692 5.325441 4.204162 5.167989 10 N 9.352161 11.780666 12.254174 11.749506 12.726779 11 C 6.837294 6.569685 4.512875 4.002323 3.132810 12 C 6.900950 6.794202 3.014784 4.231936 3.728404 13 C 4.671463 6.139841 2.757938 2.414676 2.476545 14 C 3.356370 4.910916 2.959340 1.379081 1.913828 15 C 3.719783 3.692168 2.415557 2.485977 2.958836 16 C 3.617631 2.337402 3.602871 2.807095 3.190177 17 C 4.739242 1.344653 3.989000 4.125376 4.396614 18 C 5.669244 2.401948 3.558809 5.043774 5.341409 19 C 5.855503 3.583283 2.339818 4.857271 5.126047 20 C 5.130166 4.058346 1.353599 3.791061 4.065829 21 C 2.869490 4.873916 3.238068 2.400695 3.214699 22 C 1.743800 5.046041 4.663068 2.909009 3.875532 23 C 1.714968 6.074457 7.058693 4.514534 5.441517 24 C 2.543188 6.206832 6.649990 4.946357 5.920685 25 C 3.989215 7.223514 7.696123 6.400994 7.377694 26 C 4.705695 8.068282 9.029589 7.372765 8.335965 27 C 6.079554 9.154243 10.069323 8.703412 9.673079 28 C 6.767523 9.479956 9.958030 9.170703 10.148296 29 C 6.299394 8.779582 8.772668 8.418679 9.386748 30 C 4.984026 7.641680 7.563649 7.035009 8.002550 31 C 8.197059 10.736507 11.212554 10.596773 11.574234 32 H 7.352429 6.861615 5.487237 4.584157 3.633282 33 H 7.406465 7.252819 2.737572 4.923435 4.573415 34 H 3.017631 2.587232 4.482406 2.439866 2.839504 35 H 6.319303 2.661153 4.490200 6.026307 6.368587 36 H 3.733829 5.619454 3.028729 3.327183 4.060481 37 H 2.444679 6.689698 8.095901 5.282433 6.154316 38 H 4.431512 8.051267 9.368444 7.234353 8.165409 39 H 6.775448 9.895430 11.082038 9.497838 10.454987 40 H 7.123141 9.273249 8.913033 9.030846 9.981014 41 H 4.918538 7.250750 6.642349 6.581320 7.521477 42 H 5.267469 6.497750 2.223916 3.351864 3.512630 43 H 4.666297 6.967000 3.798552 2.601281 2.690451 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197787 6.630627 6.149572 0.000000 10 N 15.698816 14.237269 13.665019 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431814 12 C 1.321305 2.197955 1.339576 7.200836 14.602660 13 C 3.608948 2.433211 1.453655 4.892260 12.323725 14 C 4.483188 2.890339 2.442517 3.774901 11.368318 15 C 4.964552 3.795857 3.315031 3.604261 10.971805 16 C 5.587170 4.289736 4.231780 4.024567 11.128587 17 C 6.168119 5.235848 5.155985 4.838921 11.391284 18 C 6.431857 5.899139 5.522092 5.126778 11.274955 19 C 5.688326 5.399736 4.754693 5.073138 11.463712 20 C 4.802523 4.315976 3.553866 4.522282 11.463097 21 C 5.792963 4.353257 3.768778 2.409295 9.945579 22 C 7.090656 5.402207 5.044668 1.299105 8.870257 23 C 9.187259 7.247411 7.169114 2.303202 7.766191 24 C 9.310064 7.570348 7.251763 1.377653 6.860295 25 C 10.641118 8.983556 8.579177 2.458622 5.385850 26 C 11.817301 10.044950 9.752060 3.743090 4.826389 27 C 13.052224 11.344986 10.983853 4.878467 3.505831 28 C 13.232854 11.694431 11.182836 5.072184 2.591206 29 C 12.202503 10.805764 10.184543 4.219951 3.506280 30 C 10.875389 9.433801 8.845839 2.835799 4.827455 31 C 14.591869 13.099006 12.550751 6.472170 1.157525 32 H 2.150521 2.099984 3.132929 8.589193 16.196245 33 H 2.149191 3.226975 2.128950 7.345686 14.520847 34 H 5.902454 4.280879 4.497685 4.101662 11.203225 35 H 7.463897 6.980632 6.605407 5.586040 11.055701 36 H 6.046467 4.896413 4.044286 2.566765 9.704616 37 H 10.040476 8.017377 8.055469 3.346273 7.734409 38 H 11.857226 9.960711 9.809685 4.102906 5.626905 39 H 13.960135 12.182612 11.890692 5.843229 3.488311 40 H 12.521687 11.278954 10.552434 4.848550 3.489127 41 H 10.100612 8.806566 8.111340 2.457410 5.644116 42 H 3.934462 3.309120 2.068724 4.954288 12.123454 43 H 4.151328 2.778068 2.083241 5.079192 12.380203 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070877 3.611970 1.516218 0.000000 15 C 4.720409 4.144170 2.695961 1.568030 0.000000 16 C 5.116115 5.057255 3.898162 2.589647 1.478376 17 C 5.834087 5.739294 4.984111 3.819859 2.449499 18 C 6.396791 5.871427 5.300928 4.368287 2.816578 19 C 5.874132 4.961408 4.502991 3.884633 2.437681 20 C 4.942290 3.921686 3.176062 2.672464 1.468741 21 C 5.500246 4.800071 2.594257 1.467356 1.580396 22 C 6.622995 6.176974 3.871094 2.617110 2.687369 23 C 8.502923 8.397718 6.064536 4.789383 4.902357 24 C 8.808753 8.382768 6.024632 4.833283 4.740766 25 C 10.211152 9.655179 7.301414 6.185113 5.972653 26 C 11.292216 10.882410 8.499425 7.339250 7.181346 27 C 12.584873 12.072703 9.697348 8.585146 8.354907 28 C 12.902894 12.175626 9.859336 8.844172 8.507545 29 C 11.977554 11.100241 8.855183 7.920856 7.522578 30 C 10.613629 9.797192 7.528524 6.552873 6.197446 31 C 14.299352 13.510935 11.215794 10.236606 9.862929 32 H 1.080589 3.137197 4.464567 4.892095 5.500279 33 H 3.150964 1.079889 2.879939 4.054622 4.431472 34 H 5.195466 5.483859 4.174847 2.766725 2.218489 35 H 7.452632 6.918493 6.345356 5.378027 3.813726 36 H 5.973168 4.902592 2.750844 2.174910 2.208851 37 H 9.268205 9.315224 7.001956 5.728533 5.882088 38 H 11.217596 11.003668 8.618630 7.404140 7.350018 39 H 13.432578 13.013942 10.621378 9.482133 9.287141 40 H 12.407870 11.373691 9.223837 8.393319 7.924183 41 H 9.942428 8.981346 6.797619 5.919209 5.502467 42 H 4.148715 2.668301 1.085132 2.174787 2.907818 43 H 3.892973 3.180758 1.092709 2.117050 3.557992 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411875 1.446118 0.000000 19 C 2.772647 2.378499 1.349032 0.000000 20 C 2.436816 2.723919 2.345354 1.333470 0.000000 21 C 2.638988 3.743039 4.083676 3.662325 2.647693 22 C 3.118494 4.179497 4.711681 4.634073 3.879969 23 C 4.785100 5.670694 6.420054 6.697624 6.157700 24 C 4.861914 5.630207 6.080710 6.236825 5.774336 25 C 6.107111 6.701625 6.966598 7.141364 6.828151 26 C 7.154806 7.721369 8.096298 8.395803 8.118066 27 C 8.359768 8.825056 9.067466 9.361537 9.174375 28 C 8.657875 9.038272 9.058794 9.245207 9.130334 29 C 7.822330 8.191387 8.070493 8.128069 8.011197 30 C 6.520949 6.991074 6.966686 7.000713 6.782218 31 C 10.017333 10.326030 10.263226 10.451459 10.405891 32 H 5.663525 6.312476 7.000436 6.629559 5.798401 33 H 5.513515 6.102859 5.985955 4.898869 3.914058 34 H 1.081343 2.108008 3.394880 3.853824 3.427202 35 H 3.307634 2.181818 1.088659 2.160209 3.324107 36 H 3.477831 4.397215 4.403817 3.725955 2.718604 37 H 5.620953 6.456390 7.292887 7.671625 7.171156 38 H 7.189910 7.817064 8.373489 8.753987 8.426126 39 H 9.206858 9.664334 9.977455 10.338854 10.161120 40 H 8.326404 8.617373 8.319834 8.282332 8.231871 41 H 5.995413 6.454949 6.287658 6.172110 5.937110 42 H 4.304684 5.236433 5.258282 4.251748 2.951548 43 H 4.680523 5.870300 6.284343 5.535452 4.205971 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365238 0.000000 25 C 4.864294 3.588323 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975517 4.405987 3.776835 2.419854 28 C 7.447346 6.306965 5.211362 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120047 4.128594 3.772887 2.484442 1.398630 31 C 8.822956 7.722896 6.621427 5.702775 4.228325 32 H 6.331459 7.342475 9.050904 9.478808 10.911658 33 H 5.010642 6.458449 8.786971 8.609227 9.786001 34 H 2.952323 3.073048 4.321929 4.696857 6.031535 35 H 4.930415 5.374497 6.848314 6.425993 7.132682 36 H 1.084756 2.125582 4.475312 3.907889 4.939806 37 H 4.931710 3.482991 1.079534 2.208833 2.944551 38 H 6.306999 4.852666 2.724079 2.737087 2.160564 39 H 8.228585 6.869494 5.064266 4.650159 3.401998 40 H 6.932082 6.144225 5.894670 4.629254 3.402385 41 H 4.457909 3.726152 4.039145 2.673909 2.143539 42 H 2.759941 4.148496 6.475197 6.207037 7.351455 43 H 3.058116 4.073788 6.035789 6.087855 7.361725 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421107 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384276 0.000000 31 C 3.716904 2.452468 1.433680 2.452534 3.717610 32 H 11.926122 13.247656 13.643673 12.776290 11.401873 33 H 11.074089 12.194438 12.175027 11.023321 9.775574 34 H 6.936875 8.213837 8.682432 7.986568 6.666443 35 H 8.197769 9.056163 8.980368 8.024224 7.046400 36 H 6.270706 7.329767 7.304845 6.205661 4.916502 37 H 2.911656 4.247231 5.289110 5.314835 4.316035 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631931 9.740291 9.747660 8.640859 7.374825 43 H 8.487811 9.693701 9.917542 8.980702 7.666800 31 32 33 34 35 31 C 0.000000 32 H 15.054340 0.000000 33 H 13.461819 4.166409 0.000000 34 H 10.072710 5.610058 6.085702 0.000000 35 H 10.099141 8.022413 6.978565 4.187793 0.000000 36 H 8.618917 6.900816 4.882180 3.961365 5.185161 37 H 6.628383 9.737053 9.759601 5.032181 7.665993 38 H 4.579107 11.772864 11.295680 6.812360 8.525654 39 H 2.673612 14.052491 13.176702 8.981321 9.941093 40 H 2.673770 13.255141 11.196356 8.609859 8.218083 41 H 4.593537 10.782893 8.885343 6.287524 6.417247 42 H 11.050202 5.198670 2.576496 4.789661 6.249068 43 H 11.272999 4.796777 3.545919 4.768874 7.314009 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634059 2.243046 0.000000 39 H 8.333337 4.693583 2.450805 0.000000 40 H 6.514270 6.336645 4.950920 4.297965 0.000000 41 H 4.097803 4.789959 4.289936 4.949507 2.475358 42 H 2.495236 7.476679 8.882263 10.717208 8.887378 43 H 3.194526 6.906371 8.551534 10.578253 9.394932 41 42 43 41 H 0.000000 42 H 6.536360 0.000000 43 H 7.010486 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202193 0.0637653 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4153170900 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000001 0.000009 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2631. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2068 296. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2631. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2504 1739. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001016 0.000000106 -0.000000545 2 9 0.000000439 0.000001875 -0.000000539 3 9 0.000001655 -0.000000037 0.000000527 4 8 -0.000000387 0.000000010 -0.000000185 5 1 -0.000000420 0.000000062 -0.000000251 6 7 0.000000956 -0.000000187 0.000000633 7 7 -0.000000103 -0.000000196 0.000000011 8 7 0.000000502 -0.000000410 0.000000428 9 7 -0.000000229 -0.000000274 0.000000067 10 7 -0.000000650 -0.000000493 0.000000126 11 6 0.000000418 0.000000090 0.000000082 12 6 0.000000890 -0.000000281 0.000000367 13 6 0.000000205 -0.000000657 0.000000451 14 6 0.000000073 -0.000000084 0.000000191 15 6 0.000000286 -0.000000115 0.000000302 16 6 0.000000353 0.000000937 -0.000000258 17 6 0.000001163 0.000001260 -0.000000068 18 6 0.000001339 0.000001546 0.000000092 19 6 0.000001148 0.000000749 0.000000379 20 6 0.000001043 0.000000234 0.000000600 21 6 0.000000055 -0.000000113 -0.000000117 22 6 -0.000000342 -0.000000150 -0.000000122 23 6 -0.000001239 0.000000063 -0.000000558 24 6 -0.000000683 -0.000000073 -0.000000302 25 6 -0.000000743 -0.000000256 -0.000000257 26 6 -0.000001208 -0.000000097 -0.000000577 27 6 -0.000001249 -0.000000383 -0.000000521 28 6 -0.000000618 -0.000000384 -0.000000211 29 6 -0.000000089 -0.000000455 0.000000005 30 6 -0.000000211 -0.000000448 0.000000043 31 6 -0.000000727 -0.000000539 -0.000000144 32 1 0.000000205 0.000000309 0.000000009 33 1 0.000001258 -0.000000703 0.000000878 34 1 -0.000000078 0.000001070 -0.000000449 35 1 0.000001560 0.000001501 0.000000094 36 1 0.000000359 -0.000000568 0.000000427 37 1 -0.000001570 0.000000170 -0.000000802 38 1 -0.000001603 0.000000067 -0.000000761 39 1 -0.000001570 -0.000000113 -0.000000662 40 1 0.000000205 -0.000000665 0.000000381 41 1 0.000000142 -0.000000525 0.000000288 42 1 0.000000622 -0.000000828 0.000000624 43 1 -0.000000142 -0.000001014 0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001875 RMS 0.000000664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000356 RMS 0.000000093 Search for a local minimum. Step number 72 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 72 DE= -1.50D-11 DEPred=-8.79D-12 R= 1.71D+00 Trust test= 1.71D+00 RLast= 8.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00037 0.00185 0.00278 0.00347 0.00955 Eigenvalues --- 0.01221 0.01530 0.01568 0.01584 0.01825 Eigenvalues --- 0.01865 0.01952 0.01996 0.02043 0.02114 Eigenvalues --- 0.02134 0.02162 0.02173 0.02191 0.02219 Eigenvalues --- 0.02233 0.02237 0.02259 0.02299 0.02427 Eigenvalues --- 0.02460 0.02535 0.02588 0.02627 0.02777 Eigenvalues --- 0.02857 0.03696 0.04136 0.05303 0.05631 Eigenvalues --- 0.05796 0.05889 0.06597 0.06707 0.07544 Eigenvalues --- 0.07756 0.08569 0.09166 0.10197 0.12526 Eigenvalues --- 0.13075 0.14258 0.15682 0.15888 0.15937 Eigenvalues --- 0.15998 0.16004 0.16017 0.16022 0.16134 Eigenvalues --- 0.16555 0.17694 0.19655 0.20489 0.21329 Eigenvalues --- 0.22007 0.22416 0.22913 0.23048 0.23996 Eigenvalues --- 0.24216 0.24284 0.24444 0.24692 0.24991 Eigenvalues --- 0.25182 0.25892 0.26146 0.27130 0.28013 Eigenvalues --- 0.29421 0.29877 0.30873 0.31957 0.32392 Eigenvalues --- 0.33207 0.34182 0.34461 0.35019 0.35107 Eigenvalues --- 0.35292 0.35351 0.35393 0.35464 0.35487 Eigenvalues --- 0.35509 0.35616 0.35720 0.35827 0.35934 Eigenvalues --- 0.36004 0.36192 0.36797 0.40407 0.42220 Eigenvalues --- 0.42759 0.43815 0.44287 0.46030 0.46406 Eigenvalues --- 0.46935 0.48048 0.48307 0.49561 0.49706 Eigenvalues --- 0.51135 0.51734 0.51982 0.53071 0.53873 Eigenvalues --- 0.54595 0.56531 0.57264 0.59137 0.60685 Eigenvalues --- 0.64992 0.67593 1.34926 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-1.86590064D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.68596452D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00010538 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 3.29530 -0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 0.00000 0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 -0.00000 0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49690 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 -0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96315 -0.00000 0.00000 -0.00000 -0.00000 2.96314 R22 2.77290 -0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79372 -0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98652 -0.00000 0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 -0.00000 0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 -0.00000 0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 -0.00000 0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 0.00000 0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57993 0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 0.00000 0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 0.00000 0.00000 2.70926 R45 2.61590 -0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55365 -0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79617 -0.00000 0.00000 0.00000 0.00000 1.79617 A5 1.90787 -0.00000 0.00000 -0.00000 -0.00000 1.90787 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99788 0.00000 0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 -0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88966 -0.00000 0.00000 -0.00000 -0.00000 1.88966 A17 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A18 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A19 1.87388 -0.00000 0.00000 0.00000 0.00000 1.87388 A20 1.90505 0.00000 0.00000 -0.00000 -0.00000 1.90505 A21 1.97114 0.00000 0.00000 0.00000 0.00000 1.97115 A22 2.00502 -0.00000 0.00000 0.00000 0.00000 2.00502 A23 2.00656 0.00000 0.00000 0.00000 0.00000 2.00656 A24 2.12703 0.00000 0.00000 -0.00000 -0.00000 2.12703 A25 2.10828 -0.00000 0.00000 -0.00000 -0.00000 2.10828 A26 2.03169 0.00000 0.00000 0.00000 0.00000 2.03169 A27 2.15129 -0.00000 0.00000 0.00000 0.00000 2.15130 A28 1.94695 -0.00000 0.00000 -0.00000 -0.00000 1.94695 A29 2.08076 0.00000 0.00000 -0.00000 -0.00000 2.08075 A30 2.10293 -0.00000 0.00000 0.00000 0.00000 2.10293 A31 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A32 2.08294 -0.00000 0.00000 -0.00000 -0.00000 2.08294 A33 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10749 -0.00000 0.00000 0.00000 0.00000 2.10749 A35 2.07241 -0.00000 0.00000 -0.00000 -0.00000 2.07241 A36 2.08697 0.00000 0.00000 -0.00000 -0.00000 2.08697 A37 2.03479 -0.00000 0.00000 -0.00000 -0.00000 2.03479 A38 2.06153 -0.00000 0.00000 0.00000 0.00000 2.06154 A39 2.17201 0.00000 0.00000 0.00000 0.00000 2.17201 A40 2.12803 0.00000 0.00000 0.00001 0.00001 2.12804 A41 2.05346 0.00000 0.00000 0.00000 0.00000 2.05346 A42 2.11350 0.00000 0.00000 0.00000 0.00000 2.11350 A43 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A44 2.18929 0.00000 0.00000 -0.00000 -0.00000 2.18929 A45 2.02629 -0.00000 0.00000 0.00000 0.00000 2.02629 A46 2.14644 -0.00000 0.00000 0.00000 0.00000 2.14644 A47 1.92981 0.00000 0.00000 0.00000 0.00000 1.92981 A48 1.94081 -0.00000 0.00000 -0.00000 -0.00000 1.94080 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19489 0.00000 0.00000 0.00000 0.00000 2.19489 A51 2.09906 -0.00000 0.00000 0.00000 0.00000 2.09906 A52 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A53 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A54 2.24915 -0.00000 0.00000 -0.00000 -0.00000 2.24915 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07772 -0.00000 0.00000 -0.00000 -0.00000 2.07772 A57 2.21202 0.00000 0.00000 -0.00000 -0.00000 2.21202 A58 2.12018 0.00000 0.00000 0.00000 0.00000 2.12018 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07434 0.00000 0.00000 0.00000 0.00000 2.07434 A61 2.10873 0.00000 0.00000 -0.00000 -0.00000 2.10873 A62 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A63 2.07288 -0.00000 0.00000 0.00000 0.00000 2.07288 A64 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A67 2.09400 -0.00000 0.00000 0.00000 0.00000 2.09400 A68 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A71 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A72 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 0.00000 -0.00000 -0.00000 2.07645 A75 2.09790 -0.00000 0.00000 0.00000 0.00000 2.09790 A76 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00920 0.00000 0.00000 0.00000 0.00000 0.00920 D2 3.12516 0.00000 0.00000 0.00000 0.00000 3.12516 D3 -0.00783 -0.00000 0.00000 0.00000 0.00000 -0.00783 D4 3.14005 0.00000 0.00000 0.00002 0.00002 3.14006 D5 -0.81324 -0.00000 0.00000 0.00001 0.00001 -0.81323 D6 1.73351 0.00000 0.00000 0.00001 0.00001 1.73352 D7 2.95450 0.00000 0.00000 0.00001 0.00001 2.95451 D8 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13399 -0.00000 0.00000 0.00000 0.00000 3.13399 D10 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D11 -3.13188 -0.00000 0.00000 -0.00000 -0.00000 -3.13188 D12 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D13 3.12649 0.00000 0.00000 0.00000 0.00000 3.12649 D14 0.00525 -0.00000 0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00505 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D17 3.13461 0.00000 0.00000 0.00000 0.00000 3.13461 D18 -3.12953 -0.00000 0.00000 -0.00000 -0.00000 -3.12953 D19 0.01014 -0.00000 0.00000 0.00000 0.00000 0.01014 D20 -0.87099 0.00000 0.00000 0.00000 0.00000 -0.87099 D21 -3.02769 -0.00000 0.00000 0.00000 0.00000 -3.02768 D22 1.18540 0.00000 0.00000 0.00000 0.00000 1.18541 D23 2.25194 0.00000 0.00000 0.00000 0.00000 2.25194 D24 0.09525 -0.00000 0.00000 0.00000 0.00000 0.09525 D25 -1.97485 0.00000 0.00000 0.00000 0.00000 -1.97485 D26 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D27 -3.12537 -0.00000 0.00000 -0.00000 -0.00000 -3.12538 D28 0.00162 -0.00000 0.00000 0.00000 0.00000 0.00162 D29 -3.14060 -0.00000 0.00000 -0.00001 -0.00001 -3.14061 D30 1.15002 -0.00000 0.00000 -0.00001 -0.00001 1.15002 D31 -1.34979 -0.00000 0.00000 -0.00001 -0.00001 -1.34980 D32 -2.65835 -0.00000 0.00000 -0.00001 -0.00001 -2.65836 D33 -3.01849 0.00000 0.00000 -0.00001 -0.00001 -3.01850 D34 0.76488 0.00000 0.00000 -0.00001 -0.00001 0.76487 D35 -0.54368 -0.00000 0.00000 -0.00001 -0.00001 -0.54369 D36 -0.92345 -0.00000 0.00000 -0.00001 -0.00001 -0.92346 D37 2.85992 -0.00000 0.00000 -0.00001 -0.00001 2.85991 D38 1.55136 -0.00000 0.00000 -0.00001 -0.00001 1.55135 D39 -0.03813 0.00000 0.00000 0.00000 0.00000 -0.03813 D40 -2.56368 0.00000 0.00000 0.00000 0.00000 -2.56368 D41 2.45032 0.00000 0.00000 0.00001 0.00001 2.45033 D42 -0.07523 0.00000 0.00000 0.00001 0.00001 -0.07522 D43 0.10052 -0.00000 0.00000 -0.00000 -0.00000 0.10052 D44 2.67384 -0.00000 0.00000 -0.00001 -0.00001 2.67384 D45 -2.36174 -0.00000 0.00000 0.00000 0.00000 -2.36174 D46 0.21157 -0.00000 0.00000 -0.00000 -0.00000 0.21157 D47 -2.85263 0.00000 0.00000 -0.00001 -0.00001 -2.85264 D48 0.30341 0.00000 0.00000 -0.00001 -0.00001 0.30340 D49 -0.25727 -0.00000 0.00000 -0.00001 -0.00001 -0.25728 D50 2.89876 -0.00000 0.00000 -0.00001 -0.00001 2.89875 D51 2.32186 0.00000 0.00000 -0.00001 -0.00001 2.32185 D52 -0.80529 -0.00000 0.00000 -0.00001 -0.00001 -0.80530 D53 0.03045 0.00000 0.00000 0.00002 0.00002 0.03047 D54 3.04216 -0.00000 0.00000 0.00001 0.00001 3.04217 D55 -2.52107 0.00000 0.00000 0.00002 0.00002 -2.52105 D56 0.49064 -0.00000 0.00000 0.00001 0.00001 0.49065 D57 1.19108 -0.00000 0.00000 0.00002 0.00002 1.19110 D58 -2.08040 -0.00000 0.00000 0.00002 0.00002 -2.08038 D59 -0.21496 -0.00000 0.00000 0.00000 0.00000 -0.21495 D60 -2.56676 -0.00000 0.00000 0.00000 0.00000 -2.56676 D61 2.31334 -0.00000 0.00000 -0.00000 -0.00000 2.31333 D62 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D63 3.13311 -0.00000 0.00000 0.00000 0.00000 3.13312 D64 -0.20402 -0.00000 0.00000 0.00000 0.00000 -0.20402 D65 -0.02306 -0.00000 0.00000 0.00000 0.00000 -0.02306 D66 2.92299 -0.00000 0.00000 0.00000 0.00000 2.92299 D67 -2.84909 0.00000 0.00000 0.00000 0.00000 -2.84908 D68 0.46851 0.00000 0.00000 0.00001 0.00001 0.46852 D69 0.48412 0.00000 0.00000 0.00000 0.00000 0.48412 D70 -2.48147 0.00000 0.00000 0.00001 0.00001 -2.48146 D71 -0.25695 0.00000 0.00000 -0.00000 -0.00000 -0.25695 D72 2.69625 0.00000 0.00000 -0.00000 -0.00000 2.69625 D73 2.76718 -0.00000 0.00000 -0.00001 -0.00001 2.76716 D74 -0.24004 0.00000 0.00000 -0.00001 -0.00001 -0.24004 D75 -0.09098 -0.00000 0.00000 -0.00001 -0.00001 -0.09099 D76 3.02349 -0.00000 0.00000 -0.00001 -0.00001 3.02349 D77 1.24803 -0.00000 0.00000 -0.00001 -0.00001 1.24802 D78 -1.92068 -0.00000 0.00000 -0.00001 -0.00001 -1.92069 D79 -2.68761 -0.00000 0.00000 -0.00000 -0.00000 -2.68761 D80 0.42687 -0.00000 0.00000 -0.00000 -0.00000 0.42687 D81 0.00533 0.00000 0.00000 -0.00000 -0.00000 0.00533 D82 -3.13558 0.00000 0.00000 0.00001 0.00001 -3.13557 D83 3.13996 -0.00000 0.00000 -0.00002 -0.00002 3.13994 D84 -0.00095 0.00000 0.00000 -0.00001 -0.00001 -0.00096 D85 3.14110 -0.00000 0.00000 -0.00017 -0.00017 3.14093 D86 -0.00051 -0.00000 0.00000 -0.00017 -0.00017 -0.00068 D87 -0.00121 -0.00000 0.00000 -0.00018 -0.00018 -0.00139 D88 3.14037 -0.00000 0.00000 -0.00018 -0.00018 3.14019 D89 -3.14151 -0.00000 0.00000 -0.00001 -0.00001 -3.14152 D90 0.00024 -0.00000 0.00000 -0.00002 -0.00002 0.00021 D91 0.00010 0.00000 0.00000 -0.00001 -0.00001 0.00009 D92 -3.14134 -0.00000 0.00000 -0.00002 -0.00002 -3.14136 D93 -3.14143 0.00000 0.00000 0.00001 0.00001 -3.14142 D94 0.00009 0.00000 0.00000 0.00001 0.00001 0.00010 D95 0.00015 0.00000 0.00000 0.00001 0.00001 0.00016 D96 -3.14151 -0.00000 0.00000 0.00001 0.00001 -3.14150 D97 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00022 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14122 -0.00000 0.00000 0.00002 0.00002 3.14123 D100 -0.00025 0.00000 0.00000 0.00001 0.00001 -0.00024 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D103 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D104 0.00020 0.00000 0.00000 0.00001 0.00001 0.00020 D105 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 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 0.000592 0.000006 NO RMS Displacement 0.000105 0.000004 NO Predicted change in Energy=-1.105421D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733292 5.276105 7.319219 2 9 0 -1.124146 7.878241 3.771852 3 9 0 3.834206 9.718512 3.961257 4 8 0 3.139189 5.677388 4.877620 5 1 0 3.376312 5.429701 3.957927 6 7 0 5.318365 7.406727 0.969482 7 7 0 4.494936 6.002089 2.518943 8 7 0 4.996980 7.113158 3.110069 9 7 0 2.017020 7.547531 8.471822 10 7 0 -0.448334 9.374279 15.437618 11 6 0 4.707997 6.228363 1.237037 12 6 0 5.478129 7.936541 2.169324 13 6 0 4.934102 7.260048 4.554916 14 6 0 3.530501 6.987248 5.059295 15 6 0 2.380840 8.044484 4.920570 16 6 0 1.044646 7.520196 4.566582 17 6 0 0.090920 8.347709 4.105479 18 6 0 0.283497 9.778233 4.193669 19 6 0 1.558953 10.217518 4.182534 20 6 0 2.589595 9.395833 4.384401 21 6 0 3.039706 7.615089 6.291396 22 6 0 2.290627 6.927854 7.363303 23 6 0 1.090254 5.482054 8.895672 24 6 0 1.333305 6.743647 9.357389 25 6 0 0.942629 7.293551 10.668637 26 6 0 0.246407 6.522532 11.606311 27 6 0 -0.113466 7.052240 12.832459 28 6 0 0.221007 8.374229 13.142791 29 6 0 0.916237 9.154740 12.215235 30 6 0 1.270982 8.614273 10.991195 31 6 0 -0.149431 8.927602 14.412434 32 1 0 4.413060 5.519272 0.476856 33 1 0 5.925017 8.892395 2.399092 34 1 0 0.837736 6.466627 4.694966 35 1 0 -0.579368 10.398464 4.430218 36 1 0 3.646777 8.420257 6.691228 37 1 0 0.580764 4.667177 9.387392 38 1 0 -0.020663 5.496346 11.382891 39 1 0 -0.652607 6.446854 13.551677 40 1 0 1.175293 10.179259 12.456032 41 1 0 1.809447 9.212484 10.267289 42 1 0 5.278826 8.256631 4.810848 43 1 0 5.595461 6.522518 5.016074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245939 0.000000 3 F 5.951867 5.292233 0.000000 4 O 2.845870 4.923667 4.201601 0.000000 5 H 3.744515 5.126802 4.313186 0.981536 0.000000 6 N 7.596805 7.041416 4.061747 4.797183 4.075660 7 N 5.585372 6.055064 4.040870 2.739861 1.910398 8 N 5.634125 6.204151 2.977320 2.938887 2.485850 9 N 2.562883 5.662685 5.325460 4.204162 5.167991 10 N 9.352161 11.780702 12.254204 11.749505 12.726779 11 C 6.837294 6.569724 4.512873 4.002321 3.132808 12 C 6.900952 6.794227 3.014784 4.231936 3.728402 13 C 4.671465 6.139847 2.757943 2.414677 2.476545 14 C 3.356370 4.910917 2.959346 1.379081 1.913829 15 C 3.719778 3.692169 2.415559 2.485976 2.958840 16 C 3.617621 2.337403 3.602868 2.807097 3.190187 17 C 4.739225 1.344653 3.988996 4.125380 4.396629 18 C 5.669226 2.401949 3.558809 5.043778 5.341424 19 C 5.855489 3.583280 2.339818 4.857270 5.126055 20 C 5.130163 4.058346 1.353599 3.791062 4.065834 21 C 2.869491 4.873912 3.238082 2.400696 3.214701 22 C 1.743800 5.046032 4.663082 2.909010 3.875534 23 C 1.714968 6.074439 7.058704 4.514535 5.441519 24 C 2.543188 6.206818 6.650006 4.946358 5.920686 25 C 3.989215 7.223508 7.696143 6.400995 7.377695 26 C 4.705695 8.068154 9.029588 7.372770 8.335968 27 C 6.079555 9.154144 10.069327 8.703415 9.673081 28 C 6.767523 9.479976 9.958056 9.170702 10.148297 29 C 6.299394 8.779711 8.772716 8.418674 9.386747 30 C 4.984025 7.641813 7.563697 7.035004 8.002548 31 C 8.197059 10.736536 11.212583 10.596772 11.574234 32 H 7.352429 6.861661 5.487234 4.584155 3.633280 33 H 7.406467 7.252839 2.737575 4.923435 4.573414 34 H 3.017626 2.587233 4.482401 2.439866 2.839509 35 H 6.319278 2.661156 4.490200 6.026308 6.368600 36 H 3.733830 5.619452 3.028752 3.327183 4.060482 37 H 2.444679 6.689689 8.095913 5.282433 6.154317 38 H 4.431512 8.051026 9.368424 7.234362 8.165414 39 H 6.775448 9.895261 11.082030 9.497845 10.454991 40 H 7.123141 9.273462 8.913099 9.030839 9.981011 41 H 4.918535 7.250991 6.642421 6.581310 7.521473 42 H 5.267472 6.497748 2.223922 3.351864 3.512629 43 H 4.666301 6.967007 3.798557 2.601285 2.690454 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197792 6.630628 6.149572 0.000000 10 N 15.698822 14.237266 13.665012 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830943 15.431818 12 C 1.321305 2.197955 1.339577 7.200839 14.602660 13 C 3.608948 2.433211 1.453655 4.892256 12.323708 14 C 4.483190 2.890340 2.442519 3.774901 11.368316 15 C 4.964562 3.795865 3.315037 3.604263 10.971822 16 C 5.587188 4.289752 4.231790 4.024569 11.128613 17 C 6.168152 5.235875 5.156004 4.838914 11.391313 18 C 6.431898 5.899168 5.522113 5.126765 11.274978 19 C 5.688359 5.399757 4.754709 5.073130 11.463732 20 C 4.802541 4.315988 3.553875 4.522286 11.463118 21 C 5.792968 4.353260 3.768780 2.409295 9.945579 22 C 7.090660 5.402208 5.044669 1.299105 8.870257 23 C 9.187261 7.247411 7.169115 2.303202 7.766191 24 C 9.310068 7.570348 7.251763 1.377653 6.860294 25 C 10.641122 8.983556 8.579176 2.458622 5.385850 26 C 11.817305 10.044955 9.752072 3.743089 4.826389 27 C 13.052228 11.344990 10.983862 4.878467 3.505832 28 C 13.232859 11.694429 11.182832 5.072183 2.591206 29 C 12.202509 10.805757 10.184526 4.219951 3.506280 30 C 10.875395 9.433793 8.845822 2.835799 4.827455 31 C 14.591875 13.099004 12.550745 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589198 16.196253 33 H 2.149191 3.226975 2.128950 7.345689 14.520846 34 H 5.902461 4.280885 4.497689 4.101670 11.203257 35 H 7.463942 6.980662 6.605428 5.586018 11.055721 36 H 6.046473 4.896415 4.044287 2.566762 9.704608 37 H 10.040478 8.017376 8.055468 3.346273 7.734409 38 H 11.857228 9.960723 9.809710 4.102906 5.626906 39 H 13.960139 12.182620 11.890709 5.843229 3.488311 40 H 12.521694 11.278942 10.552407 4.848549 3.489127 41 H 10.100617 8.806552 8.111309 2.457408 5.644117 42 H 3.934462 3.309119 2.068723 4.954284 12.123437 43 H 4.151327 2.778069 2.083241 5.079181 12.380168 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070879 3.611973 1.516218 0.000000 15 C 4.720420 4.144177 2.695958 1.568028 0.000000 16 C 5.116135 5.057268 3.898164 2.589647 1.478377 17 C 5.834122 5.739318 4.984116 3.819860 2.449500 18 C 6.396831 5.871457 5.300932 4.368287 2.816579 19 C 5.874163 4.961433 4.502991 3.884630 2.437678 20 C 4.942306 3.921700 3.176062 2.672464 1.468742 21 C 5.500250 4.800075 2.594254 1.467357 1.580396 22 C 6.622998 6.176977 3.871092 2.617111 2.687368 23 C 8.502924 8.397720 6.064536 4.789384 4.902356 24 C 8.808756 8.382771 6.024630 4.833283 4.740767 25 C 10.211155 9.655181 7.301409 6.185113 5.972657 26 C 11.292217 10.882420 8.499447 7.339254 7.181314 27 C 12.584875 12.072712 9.697363 8.585149 8.354884 28 C 12.902898 12.175626 9.859324 8.844171 8.507557 29 C 11.977560 11.100234 8.855145 7.920850 7.522624 30 C 10.613635 9.797185 7.528484 6.552868 6.197495 31 C 14.299356 13.510936 11.215780 10.236605 9.862943 32 H 1.080589 3.137197 4.464567 4.892097 5.500292 33 H 3.150964 1.079889 2.879939 4.054624 4.431478 34 H 5.195475 5.483863 4.174847 2.766724 2.218490 35 H 7.452676 6.918524 6.345357 5.378024 3.813725 36 H 5.973172 4.902597 2.750840 2.174911 2.208853 37 H 9.268205 9.315225 7.001954 5.728534 5.882089 38 H 11.217595 11.003685 8.618677 7.404149 7.349954 39 H 13.432578 13.013956 10.621408 9.482139 9.287100 40 H 12.407878 11.373678 9.223778 8.393310 7.924254 41 H 9.942435 8.981330 6.797550 5.919197 5.502555 42 H 4.148715 2.668301 1.085132 2.174787 2.907812 43 H 3.892973 3.180757 1.092709 2.117050 3.557989 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411876 1.446120 0.000000 19 C 2.772644 2.378496 1.349030 0.000000 20 C 2.436816 2.723919 2.345356 1.333469 0.000000 21 C 2.638987 3.743034 4.083668 3.662318 2.647694 22 C 3.118491 4.179488 4.711668 4.634062 3.879970 23 C 4.785094 5.670678 6.420034 6.697609 6.157699 24 C 4.861912 5.630195 6.080692 6.236812 5.774338 25 C 6.107115 6.701619 6.966586 7.141357 6.828156 26 C 7.154740 7.721265 8.096186 8.395723 8.118028 27 C 8.359720 8.824975 9.067376 9.361473 9.174348 28 C 8.657893 9.038287 9.058803 9.245216 9.130350 29 C 7.822411 8.191494 8.070602 8.128152 8.011256 30 C 6.521035 6.991187 6.966800 7.000800 6.782280 31 C 10.017356 10.326053 10.263243 10.451474 10.405910 32 H 5.663547 6.312516 7.000481 6.629592 5.798418 33 H 5.513525 6.102878 5.985980 4.898890 3.914069 34 H 1.081343 2.108008 3.394881 3.853820 3.427201 35 H 3.307634 2.181820 1.088659 2.160210 3.324108 36 H 3.477832 4.397212 4.403811 3.725950 2.718609 37 H 5.620953 6.456381 7.292874 7.671615 7.171158 38 H 7.189779 7.816869 8.373290 8.753845 8.426050 39 H 9.206773 9.664198 9.977309 10.338750 10.161068 40 H 8.326531 8.617551 8.320022 8.282478 8.231965 41 H 5.995566 6.455158 6.287881 6.172283 5.937223 42 H 4.304681 5.236431 5.258278 4.251742 2.951542 43 H 4.680525 5.870304 6.284345 5.535450 4.205969 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615457 2.219634 1.365237 0.000000 25 C 4.864294 3.588323 2.539039 1.474582 0.000000 26 C 6.102829 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975516 4.405987 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269106 2.794645 29 C 6.478542 5.512641 4.953626 3.762260 2.420059 30 C 5.120045 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331463 7.342478 9.050905 9.478811 10.911662 33 H 5.010645 6.458452 8.786974 8.609230 9.786004 34 H 2.952325 3.073052 4.321930 4.696863 6.031546 35 H 4.930401 5.374476 6.848284 6.425964 7.132659 36 H 1.084756 2.125581 4.475312 3.907888 4.939804 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.307000 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064266 4.650159 3.401998 40 H 6.932081 6.144224 5.894670 4.629254 3.402385 41 H 4.457906 3.726151 4.039144 2.673908 2.143539 42 H 2.759938 4.148495 6.475199 6.207036 7.351450 43 H 3.058110 4.073782 6.035787 6.087847 7.361712 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716904 2.452468 1.433680 2.452535 3.717610 32 H 11.926118 13.247654 13.643680 12.776304 11.401887 33 H 11.074102 12.194449 12.175027 11.023310 9.775563 34 H 6.936821 8.213800 8.682456 7.986648 6.666527 35 H 8.197625 9.056043 8.980370 8.024348 7.046528 36 H 6.270719 7.329775 7.304839 6.205639 4.916478 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631956 9.740309 9.747648 8.640818 7.374783 43 H 8.487850 9.693725 9.917515 8.980626 7.666722 31 32 33 34 35 31 C 0.000000 32 H 15.054347 0.000000 33 H 13.461818 4.166409 0.000000 34 H 10.072739 5.610069 6.085706 0.000000 35 H 10.099154 8.022464 6.978591 4.187794 0.000000 36 H 8.618910 6.900821 4.882185 3.961368 5.185148 37 H 6.628382 9.737053 9.759603 5.032188 7.665971 38 H 4.579107 11.772852 11.295703 6.812242 8.525407 39 H 2.673611 14.052485 13.176720 8.981249 9.940905 40 H 2.673770 13.255161 11.196336 8.609978 8.218307 41 H 4.593538 10.782912 8.885319 6.287665 6.417505 42 H 11.050187 5.198670 2.576495 4.789657 6.249061 43 H 11.272967 4.796778 3.545916 4.768876 7.314006 36 37 38 39 40 36 H 0.000000 37 H 5.545750 0.000000 38 H 6.634084 2.243046 0.000000 39 H 8.333353 4.693583 2.450806 0.000000 40 H 6.514237 6.336645 4.950920 4.297964 0.000000 41 H 4.097757 4.789958 4.289936 4.949507 2.475359 42 H 2.495233 7.476678 8.882314 10.717242 8.887313 43 H 3.194515 6.906366 8.551622 10.578307 9.394818 41 42 43 41 H 0.000000 42 H 6.536283 0.000000 43 H 7.010354 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202182 0.0637651 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4145100186 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000109 -0.000090 0.000059 Rot= 1.000000 0.000002 -0.000001 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2842. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 3308 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2842. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1930 31. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 A.U. after 5 cycles NFock= 5 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 -0.000001000 0.000000133 -0.000000566 2 9 0.000000535 0.000001866 -0.000000481 3 9 0.000001302 -0.000000147 0.000000739 4 8 -0.000000429 -0.000000190 -0.000000130 5 1 -0.000000476 0.000000164 -0.000000257 6 7 0.000000864 -0.000000176 0.000000399 7 7 0.000000040 -0.000000073 0.000000170 8 7 0.000000307 -0.000000511 0.000000229 9 7 -0.000000235 -0.000000213 0.000000117 10 7 -0.000000726 -0.000000475 0.000000144 11 6 0.000000424 0.000000173 0.000000120 12 6 0.000000912 -0.000000432 0.000000744 13 6 0.000000307 -0.000000770 0.000000389 14 6 0.000000520 0.000000122 0.000000105 15 6 0.000000087 0.000000091 0.000000115 16 6 0.000000543 0.000000830 -0.000000205 17 6 0.000000836 0.000001678 -0.000000209 18 6 0.000001168 0.000000982 0.000000151 19 6 0.000001620 0.000000949 0.000000361 20 6 0.000001229 0.000000284 0.000000397 21 6 -0.000000076 -0.000000298 0.000000126 22 6 -0.000000272 -0.000000259 -0.000000112 23 6 -0.000001261 0.000000036 -0.000000512 24 6 -0.000000635 -0.000000099 -0.000000389 25 6 -0.000000714 -0.000000241 -0.000000255 26 6 -0.000001213 -0.000000151 -0.000000429 27 6 -0.000001142 -0.000000199 -0.000000482 28 6 -0.000000689 -0.000000363 -0.000000119 29 6 -0.000000276 -0.000000565 0.000000140 30 6 -0.000000243 -0.000000339 0.000000059 31 6 -0.000000551 -0.000000650 -0.000000456 32 1 0.000000187 0.000000316 -0.000000025 33 1 0.000001255 -0.000000659 0.000000808 34 1 -0.000000133 0.000001004 -0.000000401 35 1 0.000001533 0.000001590 0.000000093 36 1 0.000000332 -0.000000486 0.000000337 37 1 -0.000001567 0.000000175 -0.000000836 38 1 -0.000001524 0.000000021 -0.000000739 39 1 -0.000001501 -0.000000142 -0.000000671 40 1 0.000000136 -0.000000650 0.000000312 41 1 0.000000093 -0.000000498 0.000000253 42 1 0.000000598 -0.000000847 0.000000625 43 1 -0.000000166 -0.000000981 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001866 RMS 0.000000659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000051 Search for a local minimum. Step number 73 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 73 DE= -5.46D-12 DEPred=-1.11D-10 R= 4.94D-02 Trust test= 4.94D-02 RLast= 3.63D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00025 0.00217 0.00261 0.00367 0.00933 Eigenvalues --- 0.01286 0.01525 0.01543 0.01578 0.01825 Eigenvalues --- 0.01865 0.01953 0.02000 0.02039 0.02113 Eigenvalues --- 0.02132 0.02156 0.02171 0.02188 0.02217 Eigenvalues --- 0.02233 0.02236 0.02255 0.02291 0.02423 Eigenvalues --- 0.02457 0.02535 0.02584 0.02628 0.02755 Eigenvalues --- 0.02842 0.03743 0.04236 0.05311 0.05608 Eigenvalues --- 0.05789 0.05884 0.06613 0.06705 0.07533 Eigenvalues --- 0.07713 0.08459 0.09201 0.10300 0.12601 Eigenvalues --- 0.13151 0.14285 0.15648 0.15886 0.15945 Eigenvalues --- 0.15995 0.16002 0.16005 0.16019 0.16135 Eigenvalues --- 0.16551 0.17827 0.19679 0.20603 0.21297 Eigenvalues --- 0.21992 0.22362 0.22893 0.23049 0.23985 Eigenvalues --- 0.24199 0.24285 0.24409 0.24619 0.24991 Eigenvalues --- 0.25174 0.25862 0.26177 0.27029 0.27995 Eigenvalues --- 0.29385 0.29859 0.30754 0.31921 0.32381 Eigenvalues --- 0.33174 0.34193 0.34442 0.35017 0.35088 Eigenvalues --- 0.35283 0.35350 0.35397 0.35464 0.35481 Eigenvalues --- 0.35513 0.35612 0.35696 0.35823 0.35929 Eigenvalues --- 0.36004 0.36191 0.36797 0.40411 0.42217 Eigenvalues --- 0.42760 0.43632 0.43969 0.46022 0.46373 Eigenvalues --- 0.46946 0.48073 0.48315 0.49452 0.49689 Eigenvalues --- 0.51158 0.51542 0.51961 0.52955 0.53649 Eigenvalues --- 0.54492 0.56490 0.57107 0.59104 0.60695 Eigenvalues --- 0.64989 0.67622 1.32524 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-4.28625578D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71170 0.28830 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003279 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 -0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R4 2.55793 -0.00000 -0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49690 0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 -0.00000 -0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 -0.00000 -0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 0.00000 -0.00000 0.00000 0.00000 2.18741 R16 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 0.00000 -0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96314 0.00000 0.00000 0.00000 0.00000 2.96314 R22 2.77290 0.00000 -0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 -0.00000 -0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 0.00000 -0.00000 0.00000 -0.00000 2.77552 R25 2.98651 -0.00000 0.00000 -0.00000 0.00000 2.98651 R26 2.54025 0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 -0.00000 -0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 0.00000 0.00000 -0.00000 0.00000 2.05727 R31 2.51989 0.00000 0.00000 0.00000 0.00000 2.51989 R32 2.79168 0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64456 0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 -0.00000 -0.00000 0.00000 0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 -0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 -0.00000 -0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 -0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 -0.00000 -0.00000 0.00000 0.00000 1.55365 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 -0.00000 -0.00000 -0.00000 -0.00000 1.79679 A4 1.79617 -0.00000 -0.00000 -0.00000 -0.00000 1.79617 A5 1.90787 0.00000 0.00000 0.00000 0.00000 1.90787 A6 2.09492 0.00000 -0.00000 0.00000 0.00000 2.09492 A7 2.28028 -0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 -0.00000 -0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 0.00000 0.00000 0.00000 0.00000 1.99788 A10 2.15941 -0.00000 -0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 0.00000 -0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 -0.00000 -0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93104 -0.00000 -0.00000 -0.00000 -0.00000 1.93104 A16 1.88966 0.00000 0.00000 -0.00000 0.00000 1.88966 A17 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A18 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A19 1.87388 -0.00000 -0.00000 -0.00000 -0.00000 1.87388 A20 1.90505 -0.00000 0.00000 0.00000 0.00000 1.90505 A21 1.97115 -0.00000 -0.00000 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3.14156 A77 3.14184 -0.00000 -0.00000 0.00000 -0.00000 3.14184 D1 0.00920 -0.00000 -0.00000 0.00000 0.00000 0.00920 D2 3.12516 -0.00000 -0.00000 0.00000 0.00000 3.12517 D3 -0.00783 0.00000 -0.00000 -0.00000 -0.00000 -0.00783 D4 3.14006 -0.00000 -0.00001 -0.00000 -0.00001 3.14006 D5 -0.81323 -0.00000 -0.00000 -0.00001 -0.00001 -0.81324 D6 1.73352 -0.00000 -0.00000 -0.00001 -0.00001 1.73350 D7 2.95451 -0.00000 -0.00000 -0.00001 -0.00002 2.95449 D8 -0.00820 -0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13399 -0.00000 -0.00000 -0.00000 -0.00000 3.13399 D10 0.00769 0.00000 -0.00000 -0.00000 -0.00000 0.00769 D11 -3.13188 -0.00000 0.00000 -0.00000 -0.00000 -3.13188 D12 -0.00010 -0.00000 -0.00000 0.00000 0.00000 -0.00010 D13 3.12649 -0.00000 -0.00000 0.00000 0.00000 3.12650 D14 0.00525 0.00000 0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00506 0.00000 0.00000 -0.00000 0.00000 -0.00506 D17 3.13461 0.00000 -0.00000 0.00000 0.00000 3.13461 D18 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0.00000 0.00000 0.00001 -0.92345 D37 2.85991 0.00000 0.00000 0.00001 0.00001 2.85992 D38 1.55135 0.00000 0.00000 0.00000 0.00001 1.55136 D39 -0.03813 -0.00000 -0.00000 -0.00001 -0.00001 -0.03814 D40 -2.56368 -0.00000 -0.00000 -0.00000 -0.00000 -2.56369 D41 2.45033 -0.00000 -0.00000 -0.00001 -0.00001 2.45032 D42 -0.07522 -0.00000 -0.00000 -0.00001 -0.00001 -0.07523 D43 0.10052 0.00000 0.00000 0.00001 0.00001 0.10053 D44 2.67384 0.00000 0.00000 0.00000 0.00000 2.67384 D45 -2.36174 0.00000 -0.00000 0.00000 0.00000 -2.36174 D46 0.21157 0.00000 0.00000 0.00000 0.00000 0.21157 D47 -2.85264 0.00000 0.00000 0.00000 0.00001 -2.85263 D48 0.30340 0.00000 0.00000 0.00000 0.00001 0.30340 D49 -0.25728 -0.00000 0.00000 0.00000 0.00000 -0.25728 D50 2.89875 0.00000 0.00000 0.00000 0.00000 2.89876 D51 2.32185 -0.00000 0.00000 0.00000 0.00001 2.32185 D52 -0.80530 -0.00000 0.00000 0.00000 0.00001 -0.80530 D53 0.03047 0.00000 -0.00001 -0.00001 -0.00001 0.03046 D54 3.04217 0.00000 -0.00000 -0.00000 -0.00001 3.04216 D55 -2.52105 -0.00000 -0.00000 -0.00000 -0.00001 -2.52106 D56 0.49065 0.00000 -0.00000 -0.00000 -0.00000 0.49064 D57 1.19110 -0.00000 -0.00001 -0.00001 -0.00001 1.19109 D58 -2.08038 -0.00000 -0.00000 -0.00001 -0.00001 -2.08039 D59 -0.21495 0.00000 -0.00000 -0.00000 -0.00000 -0.21495 D60 -2.56676 0.00000 -0.00000 -0.00000 -0.00000 -2.56676 D61 2.31333 0.00000 0.00000 0.00000 0.00000 2.31334 D62 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D63 3.13312 0.00000 -0.00000 -0.00000 -0.00000 3.13311 D64 -0.20402 0.00000 -0.00000 -0.00000 -0.00000 -0.20402 D65 -0.02306 -0.00000 -0.00000 -0.00000 -0.00000 -0.02306 D66 2.92299 -0.00000 -0.00000 -0.00000 -0.00000 2.92299 D67 -2.84908 -0.00000 -0.00000 -0.00000 -0.00000 -2.84909 D68 0.46852 -0.00000 -0.00000 -0.00000 -0.00000 0.46852 D69 0.48412 0.00000 -0.00000 -0.00000 -0.00000 0.48412 D70 -2.48146 0.00000 -0.00000 -0.00000 -0.00000 -2.48146 D71 -0.25695 -0.00000 0.00000 0.00000 0.00000 -0.25695 D72 2.69625 0.00000 0.00000 0.00000 0.00000 2.69625 D73 2.76716 0.00000 0.00000 0.00000 0.00001 2.76717 D74 -0.24004 0.00000 0.00000 0.00000 0.00000 -0.24004 D75 -0.09099 -0.00000 0.00000 -0.00003 -0.00003 -0.09102 D76 3.02349 -0.00000 0.00000 -0.00003 -0.00003 3.02346 D77 1.24802 0.00000 0.00000 -0.00003 -0.00003 1.24799 D78 -1.92069 0.00000 0.00000 -0.00003 -0.00002 -1.92071 D79 -2.68761 0.00000 0.00000 -0.00003 -0.00003 -2.68764 D80 0.42687 0.00000 0.00000 -0.00003 -0.00002 0.42684 D81 0.00533 -0.00000 0.00000 0.00000 0.00000 0.00533 D82 -3.13557 -0.00000 -0.00000 0.00000 -0.00000 -3.13557 D83 3.13994 0.00000 0.00001 0.00000 0.00001 3.13995 D84 -0.00096 -0.00000 0.00000 -0.00000 0.00000 -0.00095 D85 3.14093 0.00000 0.00005 0.00000 0.00005 3.14098 D86 -0.00068 0.00000 0.00005 0.00000 0.00005 -0.00063 D87 -0.00139 0.00000 0.00005 0.00001 0.00006 -0.00134 D88 3.14019 0.00000 0.00005 0.00001 0.00006 3.14024 D89 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D90 0.00021 0.00000 0.00001 0.00000 0.00001 0.00022 D91 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D92 -3.14136 0.00000 0.00001 0.00000 0.00001 -3.14136 D93 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D94 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D95 0.00016 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D96 -3.14150 0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14123 0.00000 -0.00000 -0.00000 -0.00001 3.14123 D100 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14128 -0.00000 -0.00000 0.00000 -0.00000 -3.14128 D103 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D104 0.00020 -0.00000 -0.00000 -0.00000 -0.00000 0.00020 D105 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 -0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 -0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.681942D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733238 5.276121 7.319203 2 9 0 -1.124133 7.878241 3.771794 3 9 0 3.834219 9.718511 3.961278 4 8 0 3.139181 5.677388 4.877627 5 1 0 3.376299 5.429703 3.957931 6 7 0 5.318383 7.406729 0.969498 7 7 0 4.494926 6.002096 2.518948 8 7 0 4.996982 7.113156 3.110082 9 7 0 2.017015 7.547530 8.471826 10 7 0 -0.448297 9.374268 15.437640 11 6 0 4.707998 6.228372 1.237045 12 6 0 5.478148 7.936536 2.169343 13 6 0 4.934100 7.260042 4.554929 14 6 0 3.530495 6.987248 5.059301 15 6 0 2.380834 8.044484 4.920564 16 6 0 1.044646 7.520196 4.566559 17 6 0 0.090928 8.347709 4.105437 18 6 0 0.283505 9.778233 4.193624 19 6 0 1.558962 10.217519 4.182509 20 6 0 2.589599 9.395832 4.384396 21 6 0 3.039689 7.615091 6.291396 22 6 0 2.290605 6.927858 7.363301 23 6 0 1.090210 5.482067 8.895660 24 6 0 1.333289 6.743651 9.357389 25 6 0 0.942628 7.293550 10.668644 26 6 0 0.246451 6.522516 11.606338 27 6 0 -0.113413 7.052221 12.832490 28 6 0 0.221027 8.374223 13.142806 29 6 0 0.916214 9.154749 12.215230 30 6 0 1.270949 8.614284 10.991187 31 6 0 -0.149402 8.927593 14.412453 32 1 0 4.413056 5.519288 0.476860 33 1 0 5.925047 8.892384 2.399117 34 1 0 0.837731 6.466629 4.694945 35 1 0 -0.579364 10.398465 4.430155 36 1 0 3.646756 8.420261 6.691230 37 1 0 0.580701 4.667197 9.387372 38 1 0 -0.020589 5.496319 11.382933 39 1 0 -0.652519 6.446824 13.551724 40 1 0 1.175244 10.179276 12.456016 41 1 0 1.809381 9.212506 10.267265 42 1 0 5.278828 8.256622 4.810866 43 1 0 5.595451 6.522507 5.016088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245923 0.000000 3 F 5.951857 5.292235 0.000000 4 O 2.845872 4.923664 4.201600 0.000000 5 H 3.744514 5.126780 4.313186 0.981536 0.000000 6 N 7.596809 7.041392 4.061752 4.797188 4.075666 7 N 5.585374 6.055028 4.040864 2.739862 1.910401 8 N 5.634130 6.204133 2.977318 2.938889 2.485855 9 N 2.562883 5.662728 5.325451 4.204160 5.167988 10 N 9.352161 11.780781 12.254196 11.749502 12.726776 11 C 6.837296 6.569686 4.512871 4.002325 3.132812 12 C 6.900957 6.794215 3.014791 4.231940 3.728408 13 C 4.671474 6.139842 2.757939 2.414676 2.476548 14 C 3.356373 4.910917 2.959341 1.379081 1.913828 15 C 3.719769 3.692168 2.415558 2.485976 2.958832 16 C 3.617607 2.337402 3.602869 2.807095 3.190172 17 C 4.739211 1.344653 3.988998 4.125377 4.396610 18 C 5.669213 2.401948 3.558809 5.043776 5.341408 19 C 5.855479 3.583281 2.339818 4.857270 5.126045 20 C 5.130152 4.058346 1.353599 3.791061 4.065827 21 C 2.869491 4.873916 3.238071 2.400695 3.214698 22 C 1.743800 5.046047 4.663072 2.909009 3.875531 23 C 1.714968 6.074452 7.058694 4.514535 5.441518 24 C 2.543188 6.206859 6.649997 4.946356 5.920684 25 C 3.989215 7.223566 7.696134 6.400993 7.377692 26 C 4.705695 8.068245 9.029585 7.372767 8.335966 27 C 6.079554 9.154238 10.069324 8.703412 9.673078 28 C 6.767523 9.480048 9.958048 9.170700 10.148294 29 C 6.299394 8.779755 8.772702 8.418672 9.386744 30 C 4.984025 7.641846 7.563682 7.035003 8.002546 31 C 8.197059 10.736613 11.212575 10.596769 11.574231 32 H 7.352429 6.861612 5.487230 4.584158 3.633283 33 H 7.406475 7.252839 2.737589 4.923440 4.573421 34 H 3.017610 2.587232 4.482404 2.439866 2.839495 35 H 6.319266 2.661154 4.490200 6.026307 6.368584 36 H 3.733834 5.619455 3.028734 3.327183 4.060481 37 H 2.444679 6.689692 8.095903 5.282434 6.154317 38 H 4.431512 8.051136 9.368426 7.234358 8.165411 39 H 6.775448 9.895373 11.082031 9.497841 10.454988 40 H 7.123141 9.273489 8.913081 9.030838 9.981009 41 H 4.918536 7.250994 6.642400 6.581309 7.521471 42 H 5.267480 6.497750 2.223918 3.351864 3.512632 43 H 4.666316 6.967001 3.798553 2.601281 2.690456 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197792 6.630623 6.149568 0.000000 10 N 15.698820 14.237260 13.665005 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830940 15.431815 12 C 1.321305 2.197955 1.339576 7.200838 14.602655 13 C 3.608948 2.433212 1.453655 4.892251 12.323698 14 C 4.483191 2.890336 2.442518 3.774899 11.368314 15 C 4.964559 3.795851 3.315033 3.604274 10.971837 16 C 5.587177 4.289728 4.231780 4.024595 11.128650 17 C 6.168131 5.235842 5.155988 4.838951 11.391374 18 C 6.431875 5.899137 5.522097 5.126802 11.275044 19 C 5.688342 5.399732 4.754698 5.073154 11.463775 20 C 4.802533 4.315972 3.553868 4.522296 11.463135 21 C 5.792967 4.353255 3.768779 2.409295 9.945578 22 C 7.090661 5.402205 5.044669 1.299105 8.870257 23 C 9.187264 7.247412 7.169117 2.303202 7.766191 24 C 9.310068 7.570345 7.251761 1.377653 6.860294 25 C 10.641122 8.983552 8.579172 2.458622 5.385850 26 C 11.817305 10.044951 9.752065 3.743089 4.826389 27 C 13.052228 11.344985 10.983855 4.878467 3.505832 28 C 13.232857 11.694424 11.182826 5.072183 2.591206 29 C 12.202506 10.805752 10.184522 4.219951 3.506280 30 C 10.875392 9.433789 8.845819 2.835799 4.827455 31 C 14.591872 13.098999 12.550739 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589195 16.196251 33 H 2.149191 3.226975 2.128950 7.345689 14.520840 34 H 5.902456 4.280867 4.497683 4.101694 11.203291 35 H 7.463917 6.980629 6.605413 5.586064 11.055807 36 H 6.046471 4.896412 4.044287 2.566756 9.704600 37 H 10.040482 8.017379 8.055472 3.346273 7.734409 38 H 11.857231 9.960718 9.809701 4.102906 5.626906 39 H 13.960140 12.182615 11.890700 5.843229 3.488311 40 H 12.521690 11.278937 10.552405 4.848549 3.489127 41 H 10.100614 8.806548 8.111310 2.457409 5.644116 42 H 3.934462 3.309119 2.068723 4.954277 12.123424 43 H 4.151326 2.778073 2.083241 5.079174 12.380152 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070878 3.611974 1.516218 0.000000 15 C 4.720409 4.144179 2.695960 1.568029 0.000000 16 C 5.116114 5.057264 3.898162 2.589647 1.478376 17 C 5.834089 5.739308 4.984112 3.819859 2.449499 18 C 6.396797 5.871445 5.300930 4.368287 2.816579 19 C 5.874137 4.961425 4.502991 3.884631 2.437680 20 C 4.942291 3.921699 3.176062 2.672463 1.468741 21 C 5.500246 4.800076 2.594257 1.467357 1.580396 22 C 6.622996 6.176978 3.871093 2.617111 2.687370 23 C 8.502926 8.397724 6.064539 4.789385 4.902355 24 C 8.808755 8.382771 6.024626 4.833282 4.740774 25 C 10.211154 9.655179 7.301402 6.185111 5.972668 26 C 11.292217 10.882417 8.499433 7.339252 7.181334 27 C 12.584874 12.072707 9.697349 8.585147 8.354904 28 C 12.902896 12.175622 9.859315 8.844169 8.507571 29 C 11.977556 11.100231 8.855142 7.920849 7.522630 30 C 10.613631 9.797183 7.528483 6.552867 6.197498 31 C 14.299353 13.510931 11.215770 10.236602 9.862958 32 H 1.080589 3.137197 4.464567 4.892094 5.500277 33 H 3.150964 1.079889 2.879938 4.054628 4.431487 34 H 5.195460 5.483863 4.174847 2.766726 2.218490 35 H 7.452639 6.918512 6.345357 5.378026 3.813726 36 H 5.973169 4.902597 2.750845 2.174911 2.208852 37 H 9.268208 9.315230 7.001959 5.728535 5.882085 38 H 11.217597 11.003681 8.618660 7.404146 7.349979 39 H 13.432579 13.013951 10.621391 9.482136 9.287124 40 H 12.407872 11.373676 9.223779 8.393309 7.924256 41 H 9.942430 8.981330 6.797556 5.919197 5.502550 42 H 4.148715 2.668300 1.085132 2.174787 2.907817 43 H 3.892975 3.180755 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378497 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638990 3.743038 4.083673 3.662321 2.647692 22 C 3.118501 4.179501 4.711681 4.634070 3.879970 23 C 4.785098 5.670688 6.420043 6.697613 6.157696 24 C 4.861933 5.630228 6.080724 6.236832 5.774344 25 C 6.107145 6.701666 6.966633 7.141387 6.828167 26 C 7.154787 7.721336 8.096258 8.395771 8.118050 27 C 8.359768 8.825049 9.067452 9.361523 9.174370 28 C 8.657928 9.038344 9.058863 9.245254 9.130365 29 C 7.822431 8.191529 8.070639 8.128174 8.011261 30 C 6.521050 6.991213 6.966827 7.000815 6.782281 31 C 10.017392 10.326112 10.263306 10.451515 10.405926 32 H 5.663520 6.312474 7.000439 6.629560 5.798399 33 H 5.513530 6.102880 5.985982 4.898895 3.914079 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477833 4.397215 4.403814 3.725950 2.718603 37 H 5.620951 6.456383 7.292875 7.671614 7.171152 38 H 7.189837 7.816956 8.373375 8.753903 8.426078 39 H 9.206828 9.664285 9.977397 10.338809 10.161096 40 H 8.326541 8.617571 8.320045 8.282488 8.231964 41 H 5.995564 6.455159 6.287882 6.172278 5.937213 42 H 4.304684 5.236433 5.258282 4.251747 2.951547 43 H 4.680523 5.870300 6.284343 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615456 2.219634 1.365237 0.000000 25 C 4.864293 3.588323 2.539039 1.474582 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447345 6.306965 5.211361 4.269106 2.794645 29 C 6.478542 5.512641 4.953626 3.762260 2.420059 30 C 5.120045 4.128594 3.772887 2.484441 1.398630 31 C 8.822954 7.722896 6.621426 5.702775 4.228325 32 H 6.331458 7.342475 9.050906 9.478810 10.911661 33 H 5.010649 6.458456 8.786978 8.609231 9.786002 34 H 2.952328 3.073060 4.321934 4.696883 6.031574 35 H 4.930409 5.374493 6.848297 6.426005 7.132720 36 H 1.084756 2.125580 4.475312 3.907884 4.939798 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869495 5.064266 4.650159 3.401998 40 H 6.932080 6.144225 5.894670 4.629254 3.402385 41 H 4.457906 3.726151 4.039144 2.673909 2.143539 42 H 2.759941 4.148495 6.475200 6.207031 7.351442 43 H 3.058116 4.073785 6.035793 6.087843 7.361702 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716904 2.452468 1.433680 2.452534 3.717610 32 H 11.926121 13.247656 13.643678 12.776299 11.401882 33 H 11.074099 12.194444 12.175023 11.023308 9.775563 34 H 6.936865 8.213844 8.682488 7.986666 6.666540 35 H 8.197716 9.056141 8.980449 8.024399 7.046566 36 H 6.270709 7.329766 7.304832 6.205635 4.916475 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631940 9.740292 9.747636 8.640813 7.374780 43 H 8.487827 9.693702 9.917501 8.980624 7.666724 31 32 33 34 35 31 C 0.000000 32 H 15.054346 0.000000 33 H 13.461813 4.166409 0.000000 34 H 10.072772 5.610049 6.085713 0.000000 35 H 10.099238 8.022417 6.978593 4.187793 0.000000 36 H 8.618902 6.900816 4.882187 3.961370 5.185156 37 H 6.628382 9.737055 9.759608 5.032186 7.665976 38 H 4.579107 11.772857 11.295698 6.812297 8.525513 39 H 2.673611 14.052489 13.176714 8.981301 9.941018 40 H 2.673770 13.255154 11.196336 8.609988 8.218341 41 H 4.593538 10.782904 8.885322 6.287662 6.417511 42 H 11.050175 5.198669 2.576495 4.789661 6.249067 43 H 11.272952 4.796780 3.545912 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634073 2.243046 0.000000 39 H 8.333342 4.693583 2.450806 0.000000 40 H 6.514235 6.336645 4.950920 4.297964 0.000000 41 H 4.097758 4.789958 4.289936 4.949507 2.475359 42 H 2.495237 7.476682 8.882294 10.717222 8.887312 43 H 3.194525 6.906375 8.551589 10.578277 9.394824 41 42 43 41 H 0.000000 42 H 6.536289 0.000000 43 H 7.010370 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202177 0.0637650 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4142340031 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000046 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2256 215. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3308 1211. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000974 0.000000085 -0.000000503 2 9 0.000000638 0.000001926 -0.000000466 3 9 0.000001200 -0.000000158 0.000000721 4 8 -0.000000457 -0.000000014 -0.000000244 5 1 -0.000000394 0.000000078 -0.000000193 6 7 0.000000855 -0.000000128 0.000000411 7 7 0.000000107 -0.000000069 0.000000097 8 7 0.000000392 -0.000000415 0.000000354 9 7 -0.000000303 -0.000000216 -0.000000085 10 7 -0.000000671 -0.000000557 -0.000000047 11 6 0.000000355 0.000000068 0.000000151 12 6 0.000000896 -0.000000480 0.000000669 13 6 0.000000253 -0.000000656 0.000000379 14 6 0.000000059 -0.000000253 0.000000080 15 6 0.000000596 0.000000459 0.000000096 16 6 0.000000314 0.000000896 -0.000000194 17 6 0.000000681 0.000001362 -0.000000195 18 6 0.000001335 0.000001264 0.000000088 19 6 0.000001626 0.000000674 0.000000432 20 6 0.000001149 0.000000376 0.000000338 21 6 0.000000137 -0.000000234 0.000000205 22 6 -0.000000339 -0.000000140 -0.000000078 23 6 -0.000001146 0.000000030 -0.000000570 24 6 -0.000000734 -0.000000146 -0.000000308 25 6 -0.000000720 -0.000000218 -0.000000257 26 6 -0.000001178 -0.000000150 -0.000000468 27 6 -0.000001136 -0.000000125 -0.000000429 28 6 -0.000000705 -0.000000397 -0.000000122 29 6 -0.000000278 -0.000000547 0.000000160 30 6 -0.000000251 -0.000000387 0.000000062 31 6 -0.000000607 -0.000000571 -0.000000262 32 1 0.000000197 0.000000326 -0.000000042 33 1 0.000001243 -0.000000639 0.000000846 34 1 -0.000000108 0.000000913 -0.000000428 35 1 0.000001503 0.000001601 0.000000121 36 1 0.000000362 -0.000000557 0.000000390 37 1 -0.000001566 0.000000165 -0.000000813 38 1 -0.000001566 0.000000021 -0.000000757 39 1 -0.000001530 -0.000000133 -0.000000691 40 1 0.000000161 -0.000000673 0.000000324 41 1 0.000000131 -0.000000499 0.000000251 42 1 0.000000597 -0.000000865 0.000000622 43 1 -0.000000122 -0.000001017 0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001926 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000026 Search for a local minimum. Step number 74 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 74 DE= 2.14D-11 DEPred=-2.68D-11 R=-7.97D-01 Trust test=-7.97D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00039 0.00170 0.00273 0.00331 0.00920 Eigenvalues --- 0.01179 0.01525 0.01530 0.01580 0.01825 Eigenvalues --- 0.01864 0.01954 0.01999 0.02035 0.02114 Eigenvalues --- 0.02132 0.02146 0.02171 0.02190 0.02218 Eigenvalues --- 0.02232 0.02236 0.02256 0.02301 0.02411 Eigenvalues --- 0.02450 0.02533 0.02586 0.02630 0.02779 Eigenvalues --- 0.02793 0.03690 0.04327 0.05323 0.05623 Eigenvalues --- 0.05796 0.05892 0.06583 0.06702 0.07537 Eigenvalues --- 0.07747 0.08428 0.09157 0.10105 0.12430 Eigenvalues --- 0.13026 0.14448 0.15638 0.15889 0.15948 Eigenvalues --- 0.15995 0.16001 0.16006 0.16019 0.16139 Eigenvalues --- 0.16537 0.17724 0.19730 0.20651 0.21308 Eigenvalues --- 0.21999 0.22387 0.22916 0.23056 0.24016 Eigenvalues --- 0.24185 0.24299 0.24395 0.24671 0.24989 Eigenvalues --- 0.25183 0.25845 0.26194 0.27031 0.28097 Eigenvalues --- 0.29333 0.29857 0.30742 0.31897 0.32449 Eigenvalues --- 0.33199 0.34213 0.34415 0.35022 0.35101 Eigenvalues --- 0.35275 0.35350 0.35394 0.35461 0.35485 Eigenvalues --- 0.35513 0.35607 0.35729 0.35830 0.35926 Eigenvalues --- 0.36002 0.36197 0.36833 0.40420 0.42229 Eigenvalues --- 0.42760 0.43640 0.44181 0.46017 0.46368 Eigenvalues --- 0.46923 0.48011 0.48300 0.49471 0.49759 Eigenvalues --- 0.51213 0.51473 0.51944 0.52966 0.53748 Eigenvalues --- 0.54541 0.56508 0.57202 0.59078 0.60676 Eigenvalues --- 0.64986 0.67674 1.31352 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-8.05139073D-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: 0.90666 0.09334 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 -0.00000 0.00000 0.00000 3.24082 R3 2.54103 -0.00000 -0.00000 0.00000 0.00000 2.54103 R4 2.55793 -0.00000 0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 -0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 0.00000 -0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 0.00000 -0.00000 0.00000 0.00000 2.49691 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 -0.00000 0.00000 0.00000 2.49263 R11 2.53143 -0.00000 0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 -0.00000 -0.00000 0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 -0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 0.00000 -0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 0.00000 2.86524 R19 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 0.00000 0.00000 -0.00000 0.00000 2.06492 R21 2.96314 0.00000 -0.00000 0.00000 0.00000 2.96314 R22 2.77290 0.00000 0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 0.00000 0.00000 -0.00000 0.00000 2.79373 R24 2.77552 -0.00000 0.00000 -0.00000 -0.00000 2.77552 R25 2.98651 0.00000 -0.00000 0.00000 0.00000 2.98652 R26 2.54025 0.00000 -0.00000 0.00000 0.00000 2.54025 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 0.00000 0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 0.00000 -0.00000 0.00000 0.00000 2.54930 R30 2.05727 0.00000 -0.00000 0.00000 0.00000 2.05727 R31 2.51989 -0.00000 -0.00000 -0.00000 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0.00000 3.04216 D55 -2.52106 0.00000 0.00000 -0.00000 -0.00000 -2.52106 D56 0.49064 0.00000 0.00000 -0.00000 -0.00000 0.49064 D57 1.19109 0.00000 0.00000 -0.00000 0.00000 1.19109 D58 -2.08039 0.00000 0.00000 -0.00000 0.00000 -2.08039 D59 -0.21495 0.00000 0.00000 0.00000 0.00000 -0.21495 D60 -2.56676 0.00000 0.00000 0.00000 0.00000 -2.56676 D61 2.31334 0.00000 -0.00000 0.00000 0.00000 2.31334 D62 -0.03847 0.00000 -0.00000 0.00000 0.00000 -0.03847 D63 3.13311 0.00000 0.00000 0.00000 0.00000 3.13312 D64 -0.20402 0.00000 0.00000 0.00000 0.00000 -0.20402 D65 -0.02306 0.00000 0.00000 -0.00000 -0.00000 -0.02306 D66 2.92299 0.00000 0.00000 -0.00000 -0.00000 2.92299 D67 -2.84909 -0.00000 0.00000 -0.00000 -0.00000 -2.84909 D68 0.46852 0.00000 0.00000 -0.00000 0.00000 0.46852 D69 0.48412 -0.00000 0.00000 -0.00000 -0.00000 0.48412 D70 -2.48146 0.00000 0.00000 0.00000 0.00000 -2.48146 D71 -0.25695 -0.00000 -0.00000 -0.00000 -0.00000 -0.25695 D72 2.69625 -0.00000 -0.00000 -0.00000 -0.00000 2.69625 D73 2.76717 0.00000 -0.00000 0.00000 0.00000 2.76717 D74 -0.24004 -0.00000 -0.00000 0.00000 0.00000 -0.24004 D75 -0.09102 0.00000 0.00000 0.00002 0.00002 -0.09100 D76 3.02346 0.00000 0.00000 0.00002 0.00002 3.02348 D77 1.24799 0.00000 0.00000 0.00002 0.00002 1.24801 D78 -1.92071 0.00000 0.00000 0.00001 0.00002 -1.92069 D79 -2.68764 0.00000 0.00000 0.00002 0.00002 -2.68762 D80 0.42684 0.00000 0.00000 0.00001 0.00002 0.42686 D81 0.00533 -0.00000 -0.00000 -0.00000 -0.00000 0.00533 D82 -3.13557 -0.00000 0.00000 -0.00000 -0.00000 -3.13557 D83 3.13995 0.00000 -0.00000 0.00000 0.00000 3.13995 D84 -0.00095 -0.00000 -0.00000 0.00000 -0.00000 -0.00095 D85 3.14098 -0.00000 -0.00000 0.00000 -0.00000 3.14098 D86 -0.00063 -0.00000 -0.00001 0.00000 -0.00000 -0.00063 D87 -0.00134 -0.00000 -0.00001 0.00000 -0.00000 -0.00134 D88 3.14024 0.00000 -0.00001 0.00000 -0.00000 3.14024 D89 -3.14152 0.00000 -0.00000 0.00000 0.00000 -3.14152 D90 0.00022 0.00000 -0.00000 0.00000 -0.00000 0.00022 D91 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 D92 -3.14136 -0.00000 -0.00000 0.00000 -0.00000 -3.14136 D93 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D94 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D95 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D96 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D100 -0.00025 0.00000 0.00000 -0.00000 0.00000 -0.00025 D101 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D103 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D104 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00012 0.00000 -0.00000 0.00000 0.00000 0.00012 D106 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D108 -0.00022 0.00000 -0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 0.00000 -0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.202499D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733270 5.276109 7.319213 2 9 0 -1.124134 7.878258 3.771827 3 9 0 3.834227 9.718508 3.961279 4 8 0 3.139181 5.677385 4.877622 5 1 0 3.376295 5.429702 3.957925 6 7 0 5.318365 7.406731 0.969487 7 7 0 4.494916 6.002095 2.518939 8 7 0 4.996976 7.113152 3.110072 9 7 0 2.017022 7.547527 8.471826 10 7 0 -0.448335 9.374280 15.437619 11 6 0 4.707980 6.228374 1.237035 12 6 0 5.478138 7.936534 2.169332 13 6 0 4.934103 7.260034 4.554920 14 6 0 3.530499 6.987243 5.059299 15 6 0 2.380843 8.044484 4.920571 16 6 0 1.044650 7.520203 4.566575 17 6 0 0.090932 8.347720 4.105462 18 6 0 0.283515 9.778243 4.193650 19 6 0 1.558973 10.217524 4.182527 20 6 0 2.589608 9.395833 4.384405 21 6 0 3.039704 7.615085 6.291399 22 6 0 2.290622 6.927852 7.363305 23 6 0 1.090236 5.482057 8.895668 24 6 0 1.333301 6.743645 9.357391 25 6 0 0.942630 7.293549 10.668641 26 6 0 0.246456 6.522513 11.606337 27 6 0 -0.113418 7.052221 12.832484 28 6 0 0.221008 8.374228 13.142794 29 6 0 0.916192 9.154755 12.215217 30 6 0 1.270938 8.614287 10.991179 31 6 0 -0.149431 8.927601 14.412436 32 1 0 4.413033 5.519292 0.476849 33 1 0 5.925040 8.892381 2.399106 34 1 0 0.837732 6.466636 4.694961 35 1 0 -0.579349 10.398478 4.430189 36 1 0 3.646776 8.420252 6.691232 37 1 0 0.580734 4.667185 9.387383 38 1 0 -0.020574 5.496313 11.382936 39 1 0 -0.652522 6.446823 13.551719 40 1 0 1.175212 10.179286 12.455998 41 1 0 1.809367 9.212510 10.267256 42 1 0 5.278835 8.256612 4.810858 43 1 0 5.595455 6.522496 5.016074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245939 0.000000 3 F 5.951860 5.292236 0.000000 4 O 2.845870 4.923665 4.201600 0.000000 5 H 3.744513 5.126784 4.313185 0.981536 0.000000 6 N 7.596807 7.041396 4.061748 4.797187 4.075665 7 N 5.585372 6.055034 4.040864 2.739862 1.910400 8 N 5.634126 6.204136 2.977317 2.938888 2.485854 9 N 2.562883 5.662705 5.325450 4.204161 5.167988 10 N 9.352161 11.780725 12.254192 11.749503 12.726777 11 C 6.837295 6.569692 4.512869 4.002324 3.132811 12 C 6.900954 6.794217 3.014788 4.231939 3.728406 13 C 4.671467 6.139843 2.757939 2.414676 2.476547 14 C 3.356371 4.910917 2.959341 1.379081 1.913828 15 C 3.719776 3.692168 2.415558 2.485976 2.958834 16 C 3.617619 2.337403 3.602869 2.807096 3.190175 17 C 4.739226 1.344653 3.988998 4.125378 4.396613 18 C 5.669227 2.401948 3.558809 5.043776 5.341410 19 C 5.855490 3.583282 2.339818 4.857270 5.126045 20 C 5.130160 4.058346 1.353599 3.791061 4.065827 21 C 2.869491 4.873915 3.238072 2.400695 3.214699 22 C 1.743800 5.046042 4.663073 2.909009 3.875532 23 C 1.714968 6.074451 7.058696 4.514534 5.441517 24 C 2.543188 6.206840 6.649997 4.946356 5.920684 25 C 3.989215 7.223534 7.696133 6.400993 7.377693 26 C 4.705695 8.068216 9.029584 7.372767 8.335966 27 C 6.079554 9.154200 10.069322 8.703413 9.673079 28 C 6.767523 9.480001 9.958045 9.170701 10.148295 29 C 6.299394 8.779704 8.772698 8.418674 9.386746 30 C 4.984025 7.641802 7.563679 7.035005 8.002547 31 C 8.197059 10.736560 11.212571 10.596771 11.574232 32 H 7.352429 6.861620 5.487229 4.584157 3.633283 33 H 7.406471 7.252838 2.737584 4.923439 4.573419 34 H 3.017622 2.587232 4.482404 2.439866 2.839499 35 H 6.319282 2.661154 4.490200 6.026307 6.368586 36 H 3.733831 5.619454 3.028737 3.327183 4.060481 37 H 2.444679 6.689696 8.095905 5.282433 6.154316 38 H 4.431512 8.051117 9.368426 7.234358 8.165411 39 H 6.775448 9.895337 11.082029 9.497841 10.454988 40 H 7.123141 9.273433 8.913076 9.030840 9.981010 41 H 4.918536 7.250948 6.642396 6.581312 7.521473 42 H 5.267474 6.497750 2.223919 3.351864 3.512631 43 H 4.666305 6.967002 3.798553 2.601281 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197791 6.630625 6.149570 0.000000 10 N 15.698820 14.237263 13.665011 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830940 15.431815 12 C 1.321305 2.197955 1.339576 7.200838 14.602658 13 C 3.608948 2.433212 1.453655 4.892255 12.323709 14 C 4.483190 2.890337 2.442518 3.774900 11.368316 15 C 4.964558 3.795853 3.315033 3.604267 10.971823 16 C 5.587179 4.289732 4.231782 4.024579 11.128621 17 C 6.168133 5.235847 5.155990 4.838932 11.391331 18 C 6.431875 5.899140 5.522098 5.126785 11.275000 19 C 5.688340 5.399734 4.754698 5.073143 11.463745 20 C 4.802531 4.315973 3.553868 4.522289 11.463120 21 C 5.792966 4.353256 3.768779 2.409295 9.945578 22 C 7.090660 5.402205 5.044668 1.299105 8.870257 23 C 9.187262 7.247411 7.169115 2.303202 7.766191 24 C 9.310067 7.570346 7.251762 1.377653 6.860294 25 C 10.641121 8.983554 8.579174 2.458622 5.385850 26 C 11.817304 10.044952 9.752067 3.743089 4.826389 27 C 13.052227 11.344986 10.983858 4.878467 3.505831 28 C 13.232857 11.694426 11.182830 5.072184 2.591206 29 C 12.202507 10.805755 10.184528 4.219951 3.506280 30 C 10.875393 9.433792 8.845824 2.835799 4.827455 31 C 14.591872 13.099001 12.550744 6.472170 1.157525 32 H 2.150521 2.099984 3.132929 8.589194 16.196249 33 H 2.149191 3.226975 2.128950 7.345690 14.520846 34 H 5.902458 4.280872 4.497685 4.101677 11.203261 35 H 7.463917 6.980633 6.605413 5.586044 11.055752 36 H 6.046470 4.896412 4.044287 2.566761 9.704607 37 H 10.040480 8.017377 8.055469 3.346273 7.734409 38 H 11.857229 9.960718 9.809702 4.102906 5.626905 39 H 13.960139 12.182616 11.890703 5.843229 3.488311 40 H 12.521690 11.278941 10.552412 4.848549 3.489127 41 H 10.100615 8.806552 8.111315 2.457409 5.644116 42 H 3.934462 3.309119 2.068723 4.954283 12.123437 43 H 4.151327 2.778072 2.083241 5.079182 12.380173 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070878 3.611974 1.516218 0.000000 15 C 4.720409 4.144177 2.695960 1.568029 0.000000 16 C 5.116117 5.057264 3.898163 2.589647 1.478376 17 C 5.834093 5.739309 4.984113 3.819860 2.449499 18 C 6.396799 5.871444 5.300930 4.368287 2.816579 19 C 5.874137 4.961423 4.502991 3.884631 2.437680 20 C 4.942290 3.921696 3.176061 2.672463 1.468741 21 C 5.500246 4.800075 2.594257 1.467357 1.580396 22 C 6.622996 6.176977 3.871093 2.617110 2.687369 23 C 8.502924 8.397722 6.064537 4.789384 4.902356 24 C 8.808754 8.382771 6.024629 4.833282 4.740770 25 C 10.211153 9.655180 7.301408 6.185112 5.972660 26 C 11.292216 10.882417 8.499438 7.339252 7.181328 27 C 12.584873 12.072709 9.697356 8.585148 8.354896 28 C 12.902895 12.175625 9.859324 8.844171 8.507559 29 C 11.977556 11.100235 8.855152 7.920851 7.522617 30 C 10.613631 9.797186 7.528493 6.552869 6.197486 31 C 14.299352 13.510934 11.215780 10.236604 9.862945 32 H 1.080589 3.137197 4.464567 4.892095 5.500278 33 H 3.150964 1.079889 2.879938 4.054627 4.431484 34 H 5.195464 5.483865 4.174847 2.766726 2.218490 35 H 7.452641 6.918511 6.345356 5.378026 3.813725 36 H 5.973169 4.902596 2.750844 2.174911 2.208852 37 H 9.268206 9.315228 7.001956 5.728534 5.882087 38 H 11.217595 11.003681 8.618662 7.404146 7.349975 39 H 13.432578 13.013952 10.621397 9.482137 9.287116 40 H 12.407873 11.373680 9.223791 8.393312 7.924241 41 H 9.942430 8.981334 6.797567 5.919200 5.502536 42 H 4.148715 2.668300 1.085132 2.174787 2.907817 43 H 3.892975 3.180755 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411875 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743038 4.083672 3.662321 2.647693 22 C 3.118497 4.179497 4.711678 4.634070 3.879970 23 C 4.785098 5.670688 6.420045 6.697616 6.157699 24 C 4.861922 5.630213 6.080712 6.236825 5.774340 25 C 6.107126 6.701640 6.966609 7.141372 6.828159 26 C 7.154771 7.721314 8.096238 8.395759 8.118044 27 C 8.359747 8.825020 9.067425 9.361506 9.174361 28 C 8.657903 9.038307 9.058827 9.245230 9.130352 29 C 7.822403 8.191488 8.070598 8.128146 8.011246 30 C 6.521024 6.991177 6.966792 7.000791 6.782268 31 C 10.017364 10.326071 10.263266 10.451488 10.405911 32 H 5.663524 6.312480 7.000442 6.629561 5.798399 33 H 5.513529 6.102878 5.985979 4.898891 3.914074 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181819 1.088659 2.160210 3.324107 36 H 3.477832 4.397214 4.403813 3.725951 2.718605 37 H 5.620954 6.456387 7.292881 7.671620 7.171156 38 H 7.189827 7.816942 8.373364 8.753896 8.426075 39 H 9.206810 9.664259 9.977373 10.338794 10.161088 40 H 8.326510 8.617526 8.319997 8.282456 8.231946 41 H 5.995537 6.455121 6.287842 6.172251 5.937198 42 H 4.304684 5.236433 5.258282 4.251747 2.951546 43 H 4.680523 5.870301 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615456 2.219634 1.365238 0.000000 25 C 4.864294 3.588323 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269107 2.794645 29 C 6.478542 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331459 7.342475 9.050905 9.478809 10.911659 33 H 5.010648 6.458455 8.786976 8.609231 9.786004 34 H 2.952326 3.073055 4.321931 4.696869 6.031554 35 H 4.930409 5.374490 6.848300 6.425991 7.132692 36 H 1.084756 2.125581 4.475312 3.907887 4.939802 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064266 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457907 3.726151 4.039144 2.673909 2.143539 42 H 2.759940 4.148495 6.475199 6.207035 7.351448 43 H 3.058115 4.073786 6.035790 6.087849 7.361713 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717609 32 H 11.926119 13.247654 13.643676 12.776297 11.401880 33 H 11.074100 12.194447 12.175027 11.023313 9.775567 34 H 6.936847 8.213822 8.682461 7.986638 6.666515 35 H 8.197692 9.056107 8.980403 8.024347 7.046523 36 H 6.270713 7.329771 7.304838 6.205642 4.916482 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631946 9.740300 9.747647 8.640825 7.374791 43 H 8.487836 9.693715 9.917519 8.980643 7.666741 31 32 33 34 35 31 C 0.000000 32 H 15.054343 0.000000 33 H 13.461818 4.166409 0.000000 34 H 10.072744 5.610054 6.085712 0.000000 35 H 10.099186 8.022421 6.978589 4.187793 0.000000 36 H 8.618909 6.900816 4.882185 3.961368 5.185154 37 H 6.628382 9.737054 9.759606 5.032186 7.665982 38 H 4.579107 11.772855 11.295698 6.812284 8.525499 39 H 2.673611 14.052486 13.176716 8.981281 9.940987 40 H 2.673770 13.255152 11.196342 8.609957 8.218281 41 H 4.593537 10.782903 8.885326 6.287636 6.417463 42 H 11.050187 5.198669 2.576495 4.789661 6.249066 43 H 11.272971 4.796780 3.545913 4.768875 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634076 2.243046 0.000000 39 H 8.333346 4.693583 2.450806 0.000000 40 H 6.514243 6.336645 4.950920 4.297964 0.000000 41 H 4.097767 4.789958 4.289936 4.949507 2.475359 42 H 2.495236 7.476679 8.882297 10.717229 8.887327 43 H 3.194524 6.906370 8.551594 10.578288 9.394847 41 42 43 41 H 0.000000 42 H 6.536301 0.000000 43 H 7.010389 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202184 0.0637651 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4147015136 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000013 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3308. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1031 316. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1405. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1752 1269. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001063 0.000000097 -0.000000532 2 9 0.000000627 0.000001920 -0.000000494 3 9 0.000001425 -0.000000085 0.000000651 4 8 -0.000000422 -0.000000001 -0.000000198 5 1 -0.000000404 0.000000063 -0.000000231 6 7 0.000000935 -0.000000131 0.000000520 7 7 0.000000036 -0.000000088 0.000000068 8 7 0.000000445 -0.000000412 0.000000340 9 7 -0.000000173 -0.000000284 0.000000065 10 7 -0.000000600 -0.000000596 -0.000000078 11 6 0.000000366 0.000000007 0.000000152 12 6 0.000000865 -0.000000375 0.000000569 13 6 0.000000238 -0.000000660 0.000000327 14 6 0.000000074 -0.000000167 0.000000147 15 6 0.000000419 0.000000194 0.000000157 16 6 0.000000345 0.000000922 -0.000000190 17 6 0.000000787 0.000001303 -0.000000177 18 6 0.000001319 0.000001343 0.000000105 19 6 0.000001407 0.000000772 0.000000374 20 6 0.000001128 0.000000291 0.000000514 21 6 0.000000097 -0.000000194 0.000000071 22 6 -0.000000372 -0.000000136 -0.000000118 23 6 -0.000001207 0.000000096 -0.000000592 24 6 -0.000000731 -0.000000118 -0.000000289 25 6 -0.000000733 -0.000000231 -0.000000254 26 6 -0.000001179 -0.000000105 -0.000000583 27 6 -0.000001204 -0.000000347 -0.000000495 28 6 -0.000000642 -0.000000432 -0.000000211 29 6 -0.000000127 -0.000000440 0.000000010 30 6 -0.000000240 -0.000000475 0.000000020 31 6 -0.000000763 -0.000000410 0.000000074 32 1 0.000000206 0.000000307 -0.000000029 33 1 0.000001248 -0.000000665 0.000000862 34 1 -0.000000090 0.000000972 -0.000000432 35 1 0.000001530 0.000001557 0.000000072 36 1 0.000000377 -0.000000556 0.000000411 37 1 -0.000001581 0.000000174 -0.000000812 38 1 -0.000001563 0.000000040 -0.000000746 39 1 -0.000001526 -0.000000133 -0.000000646 40 1 0.000000165 -0.000000653 0.000000361 41 1 0.000000105 -0.000000502 0.000000259 42 1 0.000000609 -0.000000841 0.000000635 43 1 -0.000000135 -0.000001024 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001920 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000052 Search for a local minimum. Step number 75 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 75 DE= -3.05D-11 DEPred=-3.20D-12 R= 9.51D+00 Trust test= 9.51D+00 RLast= 4.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00039 0.00159 0.00300 0.00481 0.00961 Eigenvalues --- 0.01219 0.01495 0.01534 0.01580 0.01826 Eigenvalues --- 0.01866 0.01957 0.01997 0.02049 0.02115 Eigenvalues --- 0.02135 0.02152 0.02172 0.02189 0.02218 Eigenvalues --- 0.02233 0.02238 0.02265 0.02297 0.02411 Eigenvalues --- 0.02453 0.02534 0.02591 0.02628 0.02792 Eigenvalues --- 0.02889 0.03691 0.04270 0.05306 0.05620 Eigenvalues --- 0.05772 0.05874 0.06586 0.06719 0.07539 Eigenvalues --- 0.07676 0.08431 0.09139 0.10040 0.12461 Eigenvalues --- 0.12993 0.14427 0.15610 0.15889 0.15944 Eigenvalues --- 0.15984 0.16000 0.16005 0.16020 0.16128 Eigenvalues --- 0.16518 0.17671 0.19695 0.20583 0.21327 Eigenvalues --- 0.21988 0.22398 0.22895 0.23038 0.23970 Eigenvalues --- 0.24168 0.24293 0.24387 0.24693 0.24989 Eigenvalues --- 0.25173 0.25837 0.26170 0.27030 0.28052 Eigenvalues --- 0.29289 0.29807 0.30733 0.31846 0.32375 Eigenvalues --- 0.33188 0.34224 0.34416 0.35021 0.35099 Eigenvalues --- 0.35291 0.35349 0.35389 0.35464 0.35490 Eigenvalues --- 0.35516 0.35610 0.35734 0.35825 0.35928 Eigenvalues --- 0.36002 0.36195 0.36842 0.40404 0.42223 Eigenvalues --- 0.42761 0.43454 0.44154 0.46021 0.46362 Eigenvalues --- 0.46926 0.48028 0.48280 0.49411 0.49700 Eigenvalues --- 0.51141 0.51447 0.51947 0.53001 0.53743 Eigenvalues --- 0.54588 0.56445 0.57225 0.59113 0.60618 Eigenvalues --- 0.64984 0.67550 1.29878 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-6.28248644D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.86269313D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003436 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 0.00000 0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 -0.00000 0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96314 -0.00000 0.00000 -0.00000 -0.00000 2.96314 R22 2.77290 -0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 -0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98652 0.00000 0.00000 0.00000 0.00000 2.98652 R26 2.54025 -0.00000 0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 -0.00000 0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 -0.00000 0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 0.00000 0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57993 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 0.00000 0.00000 2.70926 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55365 -0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79617 -0.00000 0.00000 0.00000 0.00000 1.79617 A5 1.90787 0.00000 0.00000 0.00000 0.00000 1.90787 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99788 -0.00000 0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 -0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88966 -0.00000 0.00000 0.00000 0.00000 1.88966 A17 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A18 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A19 1.87388 -0.00000 0.00000 0.00000 0.00000 1.87388 A20 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A21 1.97115 0.00000 0.00000 0.00000 0.00000 1.97115 A22 2.00502 -0.00000 0.00000 -0.00000 -0.00000 2.00502 A23 2.00656 0.00000 0.00000 -0.00000 -0.00000 2.00656 A24 2.12703 0.00000 0.00000 0.00000 0.00000 2.12703 A25 2.10828 -0.00000 0.00000 0.00000 0.00000 2.10828 A26 2.03169 0.00000 0.00000 0.00000 0.00000 2.03169 A27 2.15129 -0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94695 -0.00000 0.00000 -0.00000 -0.00000 1.94695 A29 2.08076 0.00000 0.00000 0.00000 0.00000 2.08076 A30 2.10293 -0.00000 0.00000 -0.00000 -0.00000 2.10293 A31 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A32 2.08294 -0.00000 0.00000 0.00000 0.00000 2.08294 A33 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10749 -0.00000 0.00000 0.00000 0.00000 2.10749 A35 2.07241 0.00000 0.00000 0.00000 0.00000 2.07241 A36 2.08697 0.00000 0.00000 -0.00000 -0.00000 2.08697 A37 2.03479 -0.00000 0.00000 -0.00000 -0.00000 2.03479 A38 2.06154 -0.00000 0.00000 0.00000 0.00000 2.06154 A39 2.17201 0.00000 0.00000 0.00000 0.00000 2.17201 A40 2.12803 0.00000 0.00000 0.00000 0.00000 2.12803 A41 2.05346 0.00000 0.00000 0.00000 0.00000 2.05346 A42 2.11350 0.00000 0.00000 0.00000 0.00000 2.11350 A43 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A44 2.18929 0.00000 0.00000 0.00000 0.00000 2.18930 A45 2.02629 -0.00000 0.00000 -0.00000 -0.00000 2.02629 A46 2.14644 -0.00000 0.00000 0.00000 0.00000 2.14644 A47 1.92981 0.00000 0.00000 0.00000 0.00000 1.92981 A48 1.94080 -0.00000 0.00000 -0.00000 -0.00000 1.94080 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19489 0.00000 0.00000 0.00000 0.00000 2.19489 A51 2.09906 -0.00000 0.00000 -0.00000 -0.00000 2.09906 A52 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A53 2.10020 0.00000 0.00000 -0.00000 -0.00000 2.10020 A54 2.24915 -0.00000 0.00000 -0.00000 -0.00000 2.24915 A55 1.99344 0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07772 -0.00000 0.00000 -0.00000 -0.00000 2.07772 A57 2.21202 0.00000 0.00000 0.00000 0.00000 2.21202 A58 2.12018 0.00000 0.00000 0.00000 0.00000 2.12018 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07434 0.00000 0.00000 -0.00000 -0.00000 2.07434 A61 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A62 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A63 2.07288 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D5 -0.81324 -0.00000 0.00000 0.00000 0.00000 -0.81324 D6 1.73350 -0.00000 0.00000 0.00000 0.00000 1.73350 D7 2.95449 0.00000 0.00000 0.00000 0.00000 2.95449 D8 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D10 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D11 -3.13188 -0.00000 0.00000 -0.00000 -0.00000 -3.13188 D12 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D13 3.12650 0.00000 0.00000 -0.00000 -0.00000 3.12649 D14 0.00525 -0.00000 0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00505 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D17 3.13461 0.00000 0.00000 -0.00000 -0.00000 3.13461 D18 -3.12953 -0.00000 0.00000 0.00000 0.00000 -3.12953 D19 0.01013 -0.00000 0.00000 0.00000 0.00000 0.01014 D20 -0.87099 -0.00000 0.00000 -0.00000 -0.00000 -0.87099 D21 -3.02768 -0.00000 0.00000 -0.00000 -0.00000 -3.02768 D22 1.18541 -0.00000 0.00000 -0.00000 -0.00000 1.18541 D23 2.25195 0.00000 0.00000 -0.00001 -0.00001 2.25194 D24 0.09526 -0.00000 0.00000 -0.00001 -0.00001 0.09525 D25 -1.97484 0.00000 0.00000 -0.00001 -0.00001 -1.97485 D26 -0.00786 0.00000 0.00000 -0.00000 -0.00000 -0.00786 D27 -3.12538 0.00000 0.00000 -0.00000 -0.00000 -3.12538 D28 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D29 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D30 1.15002 -0.00000 0.00000 -0.00000 -0.00000 1.15002 D31 -1.34979 -0.00000 0.00000 -0.00000 -0.00000 -1.34979 D32 -2.65835 -0.00000 0.00000 -0.00000 -0.00000 -2.65835 D33 -3.01849 0.00000 0.00000 0.00000 0.00000 -3.01849 D34 0.76488 0.00000 0.00000 -0.00000 -0.00000 0.76487 D35 -0.54368 -0.00000 0.00000 -0.00000 -0.00000 -0.54368 D36 -0.92345 -0.00000 0.00000 0.00000 0.00000 -0.92345 D37 2.85992 -0.00000 0.00000 -0.00000 -0.00000 2.85992 D38 1.55136 -0.00000 0.00000 -0.00000 -0.00000 1.55136 D39 -0.03814 -0.00000 0.00000 -0.00000 -0.00000 -0.03814 D40 -2.56368 0.00000 0.00000 -0.00000 -0.00000 -2.56369 D41 2.45032 0.00000 0.00000 -0.00000 -0.00000 2.45032 D42 -0.07522 0.00000 0.00000 -0.00000 -0.00000 -0.07523 D43 0.10053 -0.00000 0.00000 0.00000 0.00000 0.10053 D44 2.67384 -0.00000 0.00000 -0.00000 -0.00000 2.67384 D45 -2.36174 -0.00000 0.00000 0.00000 0.00000 -2.36174 D46 0.21157 -0.00000 0.00000 0.00000 0.00000 0.21157 D47 -2.85263 0.00000 0.00000 -0.00000 -0.00000 -2.85263 D48 0.30340 0.00000 0.00000 -0.00000 -0.00000 0.30340 D49 -0.25728 0.00000 0.00000 -0.00000 -0.00000 -0.25728 D50 2.89876 -0.00000 0.00000 -0.00000 -0.00000 2.89875 D51 2.32185 0.00000 0.00000 -0.00000 -0.00000 2.32185 D52 -0.80530 0.00000 0.00000 -0.00000 -0.00000 -0.80530 D53 0.03046 -0.00000 0.00000 0.00000 0.00000 0.03046 D54 3.04216 -0.00000 0.00000 0.00000 0.00000 3.04216 D55 -2.52106 0.00000 0.00000 0.00000 0.00000 -2.52106 D56 0.49064 -0.00000 0.00000 0.00000 0.00000 0.49065 D57 1.19109 -0.00000 0.00000 0.00000 0.00000 1.19109 D58 -2.08039 -0.00000 0.00000 0.00000 0.00000 -2.08039 D59 -0.21495 -0.00000 0.00000 -0.00000 -0.00000 -0.21495 D60 -2.56676 -0.00000 0.00000 -0.00000 -0.00000 -2.56676 D61 2.31334 -0.00000 0.00000 -0.00000 -0.00000 2.31333 D62 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D63 3.13312 -0.00000 0.00000 -0.00000 -0.00000 3.13311 D64 -0.20402 -0.00000 0.00000 -0.00000 -0.00000 -0.20402 D65 -0.02306 -0.00000 0.00000 0.00000 0.00000 -0.02306 D66 2.92299 0.00000 0.00000 0.00000 0.00000 2.92299 D67 -2.84909 0.00000 0.00000 0.00000 0.00000 -2.84909 D68 0.46852 0.00000 0.00000 0.00000 0.00000 0.46852 D69 0.48412 -0.00000 0.00000 0.00000 0.00000 0.48412 D70 -2.48146 -0.00000 0.00000 0.00000 0.00000 -2.48146 D71 -0.25695 0.00000 0.00000 -0.00000 -0.00000 -0.25695 D72 2.69625 0.00000 0.00000 -0.00000 -0.00000 2.69625 D73 2.76717 -0.00000 0.00000 -0.00000 -0.00000 2.76717 D74 -0.24004 0.00000 0.00000 -0.00000 -0.00000 -0.24004 D75 -0.09100 -0.00000 0.00000 -0.00003 -0.00003 -0.09104 D76 3.02348 -0.00000 0.00000 -0.00003 -0.00003 3.02345 D77 1.24801 -0.00000 0.00000 -0.00003 -0.00003 1.24798 D78 -1.92069 -0.00000 0.00000 -0.00003 -0.00003 -1.92073 D79 -2.68762 -0.00000 0.00000 -0.00003 -0.00003 -2.68765 D80 0.42686 -0.00000 0.00000 -0.00003 -0.00003 0.42683 D81 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D82 -3.13557 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D84 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D85 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14097 D86 -0.00063 -0.00000 0.00000 -0.00001 -0.00001 -0.00063 D87 -0.00134 -0.00000 0.00000 -0.00001 -0.00001 -0.00134 D88 3.14024 -0.00000 0.00000 -0.00001 -0.00001 3.14024 D89 -3.14152 -0.00000 0.00000 -0.00000 -0.00000 -3.14152 D90 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D91 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D92 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D93 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D94 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D95 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D100 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D104 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 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 0.000141 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.833587D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733214 5.276131 7.319195 2 9 0 -1.124134 7.878228 3.771766 3 9 0 3.834210 9.718516 3.961276 4 8 0 3.139181 5.677391 4.877629 5 1 0 3.376308 5.429703 3.957937 6 7 0 5.318395 7.406726 0.969507 7 7 0 4.494945 6.002092 2.518960 8 7 0 4.996987 7.113159 3.110091 9 7 0 2.017006 7.547535 8.471825 10 7 0 -0.448261 9.374256 15.437659 11 6 0 4.708020 6.228365 1.237057 12 6 0 5.478149 7.936540 2.169350 13 6 0 4.934097 7.260050 4.554937 14 6 0 3.530489 6.987253 5.059302 15 6 0 2.380827 8.044484 4.920556 16 6 0 1.044642 7.520192 4.566544 17 6 0 0.090924 8.347701 4.105417 18 6 0 0.283495 9.778225 4.193603 19 6 0 1.558950 10.217515 4.182495 20 6 0 2.589589 9.395833 4.384388 21 6 0 3.039676 7.615097 6.291394 22 6 0 2.290591 6.927865 7.363297 23 6 0 1.090190 5.482075 8.895654 24 6 0 1.333278 6.743655 9.357387 25 6 0 0.942625 7.293552 10.668645 26 6 0 0.246440 6.522521 11.606336 27 6 0 -0.113414 7.052223 12.832492 28 6 0 0.221043 8.374218 13.142816 29 6 0 0.916238 9.154741 12.215243 30 6 0 1.270964 8.614279 10.991196 31 6 0 -0.149375 8.927584 14.412468 32 1 0 4.413089 5.519275 0.476872 33 1 0 5.925038 8.892393 2.399123 34 1 0 0.837731 6.466623 4.694928 35 1 0 -0.579377 10.398454 4.430130 36 1 0 3.646738 8.420271 6.691228 37 1 0 0.580680 4.667206 9.387365 38 1 0 -0.020614 5.496329 11.382924 39 1 0 -0.652526 6.446828 13.551723 40 1 0 1.175283 10.179264 12.456035 41 1 0 1.809402 9.212500 10.267277 42 1 0 5.278819 8.256632 4.810872 43 1 0 5.595448 6.522519 5.016102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245912 0.000000 3 F 5.951856 5.292235 0.000000 4 O 2.845873 4.923664 4.201602 0.000000 5 H 3.744515 5.126783 4.313189 0.981536 0.000000 6 N 7.596808 7.041388 4.061755 4.797186 4.075664 7 N 5.585377 6.055035 4.040873 2.739863 1.910402 8 N 5.634132 6.204133 2.977323 2.938889 2.485854 9 N 2.562883 5.662744 5.325452 4.204159 5.167988 10 N 9.352161 11.780830 12.254200 11.749501 12.726776 11 C 6.837296 6.569689 4.512878 4.002324 3.132812 12 C 6.900957 6.794209 3.014792 4.231938 3.728406 13 C 4.671478 6.139842 2.757941 2.414676 2.476547 14 C 3.356375 4.910917 2.959342 1.379081 1.913828 15 C 3.719765 3.692168 2.415559 2.485975 2.958834 16 C 3.617600 2.337402 3.602869 2.807095 3.190174 17 C 4.739201 1.344653 3.988998 4.125378 4.396613 18 C 5.669203 2.401948 3.558809 5.043776 5.341411 19 C 5.855471 3.583281 2.339818 4.857270 5.126048 20 C 5.130148 4.058346 1.353599 3.791062 4.065830 21 C 2.869491 4.873917 3.238071 2.400695 3.214699 22 C 1.743800 5.046051 4.663072 2.909009 3.875532 23 C 1.714968 6.074455 7.058694 4.514536 5.441518 24 C 2.543188 6.206874 6.649998 4.946356 5.920684 25 C 3.989215 7.223592 7.696136 6.400992 7.377693 26 C 4.705695 8.068265 9.029586 7.372767 8.335966 27 C 6.079555 9.154266 10.069326 8.703412 9.673079 28 C 6.767523 9.480089 9.958051 9.170698 10.148294 29 C 6.299394 8.779802 8.772707 8.418671 9.386744 30 C 4.984025 7.641887 7.563686 7.035001 8.002545 31 C 8.197059 10.736659 11.212579 10.596768 11.574231 32 H 7.352430 6.861619 5.487239 4.584158 3.633283 33 H 7.406473 7.252827 2.737583 4.923437 4.573418 34 H 3.017605 2.587232 4.482403 2.439865 2.839495 35 H 6.319254 2.661155 4.490200 6.026307 6.368587 36 H 3.733836 5.619456 3.028733 3.327183 4.060482 37 H 2.444679 6.689694 8.095902 5.282435 6.154318 38 H 4.431512 8.051144 9.368425 7.234359 8.165412 39 H 6.775449 9.895397 11.082032 9.497841 10.454988 40 H 7.123141 9.273544 8.913087 9.030836 9.981008 41 H 4.918536 7.251039 6.642405 6.581307 7.521470 42 H 5.267484 6.497749 2.223918 3.351864 3.512631 43 H 4.666323 6.967001 3.798554 2.601281 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197791 6.630624 6.149566 0.000000 10 N 15.698818 14.237259 13.665000 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830941 15.431816 12 C 1.321305 2.197955 1.339576 7.200835 14.602649 13 C 3.608948 2.433211 1.453655 4.892247 12.323687 14 C 4.483189 2.890338 2.442518 3.774899 11.368312 15 C 4.964557 3.795856 3.315033 3.604280 10.971849 16 C 5.587174 4.289734 4.231780 4.024607 11.128677 17 C 6.168129 5.235850 5.155989 4.838965 11.391411 18 C 6.431875 5.899146 5.522100 5.126814 11.275080 19 C 5.688343 5.399742 4.754701 5.073161 11.463799 20 C 4.802535 4.315980 3.553871 4.522300 11.463149 21 C 5.792966 4.353257 3.768779 2.409294 9.945577 22 C 7.090660 5.402207 5.044668 1.299105 8.870257 23 C 9.187263 7.247413 7.169117 2.303202 7.766191 24 C 9.310067 7.570346 7.251759 1.377652 6.860294 25 C 10.641121 8.983553 8.579169 2.458621 5.385850 26 C 11.817304 10.044952 9.752063 3.743089 4.826389 27 C 13.052227 11.344985 10.983852 4.878467 3.505831 28 C 13.232856 11.694423 11.182821 5.072183 2.591206 29 C 12.202505 10.805751 10.184517 4.219951 3.506281 30 C 10.875391 9.433788 8.845815 2.835799 4.827456 31 C 14.591871 13.098998 12.550733 6.472170 1.157525 32 H 2.150521 2.099984 3.132929 8.589198 16.196256 33 H 2.149191 3.226975 2.128950 7.345684 14.520832 34 H 5.902449 4.280869 4.497681 4.101708 11.203319 35 H 7.463918 6.980639 6.605415 5.586076 11.055852 36 H 6.046471 4.896414 4.044288 2.566752 9.704594 37 H 10.040481 8.017380 8.055472 3.346273 7.734409 38 H 11.857230 9.960720 9.809701 4.102906 5.626905 39 H 13.960139 12.182616 11.890698 5.843229 3.488311 40 H 12.521688 11.278936 10.552398 4.848549 3.489127 41 H 10.100612 8.806547 8.111304 2.457408 5.644117 42 H 3.934462 3.309119 2.068723 4.954273 12.123412 43 H 4.151327 2.778070 2.083241 5.079166 12.380132 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070878 3.611972 1.516218 0.000000 15 C 4.720411 4.144175 2.695960 1.568028 0.000000 16 C 5.116116 5.057259 3.898162 2.589647 1.478376 17 C 5.834094 5.739303 4.984112 3.819860 2.449500 18 C 6.396804 5.871442 5.300930 4.368287 2.816579 19 C 5.874144 4.961423 4.502991 3.884631 2.437680 20 C 4.942297 3.921697 3.176062 2.672463 1.468742 21 C 5.500247 4.800075 2.594257 1.467357 1.580396 22 C 6.622997 6.176976 3.871092 2.617111 2.687372 23 C 8.502926 8.397722 6.064539 4.789386 4.902355 24 C 8.808756 8.382768 6.024623 4.833282 4.740779 25 C 10.211155 9.655176 7.301397 6.185110 5.972676 26 C 11.292218 10.882414 8.499430 7.339252 7.181340 27 C 12.584875 12.072704 9.697343 8.585146 8.354912 28 C 12.902897 12.175618 9.859306 8.844168 8.507582 29 C 11.977557 11.100226 8.855130 7.920847 7.522643 30 C 10.613632 9.797178 7.528473 6.552865 6.197510 31 C 14.299354 13.510926 11.215760 10.236601 9.862970 32 H 1.080589 3.137197 4.464567 4.892096 5.500281 33 H 3.150964 1.079889 2.879938 4.054624 4.431479 34 H 5.195458 5.483856 4.174846 2.766726 2.218490 35 H 7.452646 6.918509 6.345357 5.378025 3.813725 36 H 5.973170 4.902596 2.750845 2.174911 2.208852 37 H 9.268208 9.315229 7.001960 5.728536 5.882085 38 H 11.217597 11.003680 8.618659 7.404147 7.349981 39 H 13.432580 13.013948 10.621387 9.482136 9.287130 40 H 12.407873 11.373669 9.223765 8.393307 7.924271 41 H 9.942431 8.981325 6.797544 5.919195 5.502564 42 H 4.148715 2.668300 1.085132 2.174787 2.907817 43 H 3.892973 3.180756 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772645 2.378497 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638991 3.743039 4.083672 3.662320 2.647691 22 C 3.118504 4.179504 4.711682 4.634070 3.879970 23 C 4.785101 5.670689 6.420042 6.697612 6.157696 24 C 4.861944 5.630240 6.080733 6.236838 5.774347 25 C 6.107161 6.701686 6.966650 7.141398 6.828174 26 C 7.154799 7.721351 8.096270 8.395778 8.118054 27 C 8.359784 8.825070 9.067470 9.361535 9.174377 28 C 8.657951 9.038375 9.058893 9.245274 9.130376 29 C 7.822458 8.191566 8.070676 8.128199 8.011275 30 C 6.521074 6.991246 6.966859 7.000837 6.782294 31 C 10.017417 10.326147 10.263340 10.451538 10.405939 32 H 5.663525 6.312483 7.000449 6.629571 5.798408 33 H 5.513521 6.102870 5.985973 4.898887 3.914071 34 H 1.081342 2.108008 3.394880 3.853821 3.427202 35 H 3.307634 2.181819 1.088659 2.160210 3.324107 36 H 3.477834 4.397215 4.403813 3.725948 2.718602 37 H 5.620953 6.456383 7.292873 7.671612 7.171151 38 H 7.189842 7.816961 8.373377 8.753902 8.426079 39 H 9.206842 9.664303 9.977412 10.338818 10.161101 40 H 8.326572 8.617615 8.320090 8.282520 8.231981 41 H 5.995592 6.455197 6.287920 6.172306 5.937229 42 H 4.304683 5.236432 5.258282 4.251747 2.951547 43 H 4.680523 5.870301 6.284344 5.535452 4.205971 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615456 2.219634 1.365237 0.000000 25 C 4.864293 3.588323 2.539040 1.474582 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283184 5.975516 4.405987 3.776835 2.419854 28 C 7.447345 6.306965 5.211362 4.269107 2.794645 29 C 6.478541 5.512641 4.953626 3.762260 2.420059 30 C 5.120044 4.128594 3.772887 2.484441 1.398630 31 C 8.822954 7.722896 6.621426 5.702775 4.228325 32 H 6.331460 7.342477 9.050907 9.478812 10.911664 33 H 5.010646 6.458452 8.786976 8.609227 9.785997 34 H 2.952331 3.073066 4.321940 4.696896 6.031592 35 H 4.930408 5.374493 6.848295 6.426015 7.132740 36 H 1.084756 2.125579 4.475312 3.907881 4.939794 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724079 2.737087 2.160564 39 H 8.228584 6.869495 5.064266 4.650159 3.401998 40 H 6.932079 6.144224 5.894670 4.629253 3.402385 41 H 4.457905 3.726151 4.039143 2.673908 2.143539 42 H 2.759941 4.148494 6.475201 6.207028 7.351436 43 H 3.058115 4.073784 6.035793 6.087836 7.361691 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384276 0.000000 31 C 3.716904 2.452468 1.433680 2.452534 3.717610 32 H 11.926124 13.247660 13.643682 12.776304 11.401886 33 H 11.074094 12.194438 12.175016 11.023300 9.775555 34 H 6.936880 8.213863 8.682513 7.986694 6.666566 35 H 8.197729 9.056162 8.980484 8.024443 7.046604 36 H 6.270707 7.329762 7.304826 6.205628 4.916468 37 H 2.911656 4.247231 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381991 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387021 3.865792 3.390328 2.143747 1.082517 42 H 8.631936 9.740286 9.747626 8.640801 7.374769 43 H 8.487819 9.693691 9.917484 8.980603 7.666706 31 32 33 34 35 31 C 0.000000 32 H 15.054350 0.000000 33 H 13.461805 4.166409 0.000000 34 H 10.072799 5.610049 6.085703 0.000000 35 H 10.099278 8.022428 6.978584 4.187793 0.000000 36 H 8.618896 6.900818 4.882185 3.961373 5.185154 37 H 6.628383 9.737056 9.759606 5.032191 7.665972 38 H 4.579107 11.772859 11.295695 6.812306 8.525514 39 H 2.673611 14.052492 13.176709 8.981318 9.941035 40 H 2.673770 13.255159 11.196326 8.610019 8.218396 41 H 4.593538 10.782908 8.885313 6.287690 6.417557 42 H 11.050163 5.198670 2.576495 4.789660 6.249067 43 H 11.272933 4.796778 3.545916 4.768873 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634072 2.243046 0.000000 39 H 8.333339 4.693584 2.450806 0.000000 40 H 6.514226 6.336645 4.950920 4.297964 0.000000 41 H 4.097750 4.789958 4.289936 4.949507 2.475359 42 H 2.495237 7.476683 8.882294 10.717217 8.887297 43 H 3.194524 6.906376 8.551587 10.578268 9.394799 41 42 43 41 H 0.000000 42 H 6.536275 0.000000 43 H 7.010348 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202169 0.0637649 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4137159220 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000023 0.000009 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2663. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3426 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2684. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1756 1314. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000928 0.000000108 -0.000000486 2 9 0.000000640 0.000001943 -0.000000447 3 9 0.000001196 -0.000000188 0.000000721 4 8 -0.000000442 -0.000000020 -0.000000228 5 1 -0.000000406 0.000000093 -0.000000213 6 7 0.000000842 -0.000000158 0.000000466 7 7 0.000000042 -0.000000085 0.000000135 8 7 0.000000353 -0.000000460 0.000000299 9 7 -0.000000289 -0.000000200 -0.000000064 10 7 -0.000000774 -0.000000379 0.000000279 11 6 0.000000406 0.000000134 0.000000100 12 6 0.000000923 -0.000000428 0.000000639 13 6 0.000000343 -0.000000652 0.000000401 14 6 0.000000103 -0.000000374 0.000000098 15 6 0.000000499 0.000000577 0.000000163 16 6 0.000000395 0.000000815 -0.000000192 17 6 0.000000692 0.000001433 -0.000000221 18 6 0.000001258 0.000001189 0.000000122 19 6 0.000001627 0.000000794 0.000000434 20 6 0.000001206 0.000000266 0.000000288 21 6 0.000000083 -0.000000233 0.000000115 22 6 -0.000000325 -0.000000150 -0.000000089 23 6 -0.000001186 -0.000000011 -0.000000506 24 6 -0.000000728 -0.000000166 -0.000000338 25 6 -0.000000718 -0.000000248 -0.000000248 26 6 -0.000001192 -0.000000176 -0.000000425 27 6 -0.000001168 -0.000000267 -0.000000484 28 6 -0.000000661 -0.000000365 -0.000000209 29 6 -0.000000231 -0.000000515 0.000000079 30 6 -0.000000243 -0.000000313 0.000000077 31 6 -0.000000551 -0.000000731 -0.000000488 32 1 0.000000176 0.000000326 -0.000000017 33 1 0.000001257 -0.000000666 0.000000838 34 1 -0.000000103 0.000000969 -0.000000403 35 1 0.000001506 0.000001589 0.000000104 36 1 0.000000367 -0.000000563 0.000000379 37 1 -0.000001578 0.000000180 -0.000000827 38 1 -0.000001541 0.000000042 -0.000000735 39 1 -0.000001517 -0.000000140 -0.000000677 40 1 0.000000137 -0.000000648 0.000000315 41 1 0.000000098 -0.000000500 0.000000270 42 1 0.000000598 -0.000000850 0.000000617 43 1 -0.000000165 -0.000000976 0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001943 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000425 RMS 0.000000057 Search for a local minimum. Step number 76 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 76 DE= 6.09D-11 DEPred=-1.83D-11 R=-3.32D+00 Trust test=-3.32D+00 RLast= 7.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00048 0.00164 0.00238 0.00362 0.00925 Eigenvalues --- 0.01221 0.01535 0.01539 0.01581 0.01826 Eigenvalues --- 0.01864 0.01956 0.02000 0.02034 0.02114 Eigenvalues --- 0.02134 0.02157 0.02171 0.02190 0.02218 Eigenvalues --- 0.02233 0.02237 0.02255 0.02300 0.02421 Eigenvalues --- 0.02450 0.02535 0.02587 0.02631 0.02799 Eigenvalues --- 0.02855 0.03773 0.04254 0.05289 0.05609 Eigenvalues --- 0.05787 0.05878 0.06578 0.06708 0.07534 Eigenvalues --- 0.07707 0.08508 0.09173 0.10091 0.12483 Eigenvalues --- 0.13151 0.14369 0.15646 0.15889 0.15945 Eigenvalues --- 0.15995 0.16002 0.16007 0.16019 0.16125 Eigenvalues --- 0.16532 0.17748 0.19670 0.20564 0.21276 Eigenvalues --- 0.22003 0.22435 0.22908 0.23035 0.23981 Eigenvalues --- 0.24186 0.24300 0.24400 0.24645 0.24993 Eigenvalues --- 0.25180 0.25854 0.26173 0.27123 0.28072 Eigenvalues --- 0.29388 0.29794 0.30766 0.31852 0.32363 Eigenvalues --- 0.33182 0.34230 0.34439 0.35017 0.35114 Eigenvalues --- 0.35288 0.35351 0.35394 0.35463 0.35485 Eigenvalues --- 0.35517 0.35609 0.35721 0.35830 0.35932 Eigenvalues --- 0.36005 0.36189 0.36851 0.40392 0.42230 Eigenvalues --- 0.42761 0.43786 0.44139 0.46034 0.46409 Eigenvalues --- 0.46931 0.48012 0.48298 0.49554 0.49787 Eigenvalues --- 0.51161 0.51472 0.51933 0.52922 0.53680 Eigenvalues --- 0.54588 0.56449 0.57180 0.59073 0.60642 Eigenvalues --- 0.64974 0.67527 1.32833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-5.27026126D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39540 0.60460 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 -0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 -0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 -0.00000 0.00000 -0.00000 0.00000 2.54103 R4 2.55793 -0.00000 -0.00000 0.00000 0.00000 2.55793 R5 1.85483 -0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 0.00000 -0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 -0.00000 -0.00000 0.00000 0.00000 2.53143 R12 2.74701 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 -0.00000 0.00000 0.00000 2.45495 R14 2.60339 0.00000 0.00000 -0.00000 0.00000 2.60339 R15 2.18741 0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 -0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 0.00000 2.86524 R19 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96314 0.00000 0.00000 0.00000 0.00000 2.96315 R22 2.77290 0.00000 -0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 0.00000 -0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 -0.00000 -0.00000 -0.00000 -0.00000 2.77552 R25 2.98652 -0.00000 -0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 -0.00000 -0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 0.00000 0.00000 0.00000 0.00000 2.05727 R31 2.51989 -0.00000 0.00000 0.00000 0.00000 2.51989 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64456 0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 -0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 0.00000 -0.00000 0.00000 0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 -0.00000 0.00000 0.00000 2.64082 R44 2.70926 -0.00000 -0.00000 0.00000 0.00000 2.70926 R45 2.61590 -0.00000 -0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 0.00000 -0.00000 0.00000 0.00000 1.55365 A2 1.86980 -0.00000 -0.00000 0.00000 -0.00000 1.86980 A3 1.79679 -0.00000 -0.00000 0.00000 0.00000 1.79679 A4 1.79617 -0.00000 -0.00000 -0.00000 -0.00000 1.79617 A5 1.90787 0.00000 -0.00000 0.00000 0.00000 1.90787 A6 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 -0.00000 -0.00000 0.00000 -0.00000 2.28028 A8 1.95486 -0.00000 -0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 0.00000 0.00000 0.00000 0.00000 1.99788 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 -0.00000 -0.00000 0.00000 0.00000 2.21201 A14 2.14513 0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93104 -0.00000 -0.00000 -0.00000 -0.00000 1.93104 A16 1.88966 0.00000 -0.00000 0.00000 0.00000 1.88966 A17 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A18 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A19 1.87388 -0.00000 -0.00000 -0.00000 -0.00000 1.87388 A20 1.90505 -0.00000 -0.00000 0.00000 0.00000 1.90505 A21 1.97115 -0.00000 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2.12018 -0.00000 -0.00000 0.00000 -0.00000 2.12018 A59 2.08866 0.00000 0.00000 -0.00000 0.00000 2.08866 A60 2.07434 0.00000 0.00000 0.00000 0.00000 2.07434 A61 2.10873 -0.00000 -0.00000 0.00000 0.00000 2.10873 A62 2.10157 0.00000 0.00000 -0.00000 -0.00000 2.10157 A63 2.07288 -0.00000 0.00000 -0.00000 0.00000 2.07288 A64 2.09030 -0.00000 -0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 -0.00000 -0.00000 0.00000 0.00000 2.09876 A66 2.09413 0.00000 0.00000 -0.00000 0.00000 2.09413 A67 2.09400 0.00000 0.00000 0.00000 0.00000 2.09400 A68 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 -0.00000 -0.00000 0.00000 0.00000 2.09528 A70 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A71 2.09369 0.00000 0.00000 -0.00000 0.00000 2.09369 A72 2.09932 -0.00000 -0.00000 0.00000 -0.00000 2.09932 A73 2.10883 -0.00000 -0.00000 0.00000 -0.00000 2.10883 A74 2.07645 0.00000 0.00000 -0.00000 0.00000 2.07645 A75 2.09790 0.00000 -0.00000 0.00000 -0.00000 2.09790 A76 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A77 3.14184 -0.00000 -0.00000 0.00000 0.00000 3.14184 D1 0.00920 -0.00000 -0.00000 0.00000 0.00000 0.00920 D2 3.12517 -0.00000 -0.00000 0.00000 0.00000 3.12517 D3 -0.00783 0.00000 0.00000 -0.00000 -0.00000 -0.00783 D4 3.14006 -0.00000 -0.00000 -0.00000 -0.00000 3.14006 D5 -0.81324 0.00000 -0.00000 -0.00000 -0.00000 -0.81324 D6 1.73350 -0.00000 -0.00000 -0.00000 -0.00000 1.73350 D7 2.95449 -0.00000 -0.00000 -0.00000 -0.00001 2.95449 D8 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13399 -0.00000 -0.00000 -0.00000 -0.00000 3.13399 D10 0.00769 -0.00000 -0.00000 0.00000 0.00000 0.00769 D11 -3.13188 0.00000 0.00000 -0.00000 -0.00000 -3.13188 D12 -0.00010 -0.00000 -0.00000 0.00000 0.00000 -0.00010 D13 3.12649 -0.00000 0.00000 -0.00000 -0.00000 3.12649 D14 0.00525 0.00000 0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00506 0.00000 0.00000 -0.00000 -0.00000 -0.00506 D17 3.13461 0.00000 0.00000 0.00000 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0.00000 0.00000 2.69625 D73 2.76717 0.00000 0.00000 0.00000 0.00000 2.76717 D74 -0.24004 -0.00000 0.00000 0.00000 0.00000 -0.24004 D75 -0.09104 0.00000 0.00002 -0.00003 -0.00001 -0.09104 D76 3.02345 0.00000 0.00002 -0.00002 -0.00001 3.02344 D77 1.24798 0.00000 0.00002 -0.00002 -0.00000 1.24797 D78 -1.92073 0.00000 0.00002 -0.00002 -0.00000 -1.92073 D79 -2.68765 0.00000 0.00002 -0.00002 -0.00000 -2.68766 D80 0.42683 0.00000 0.00002 -0.00002 -0.00000 0.42683 D81 0.00533 -0.00000 -0.00000 0.00000 0.00000 0.00533 D82 -3.13557 -0.00000 -0.00000 0.00000 -0.00000 -3.13557 D83 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D84 -0.00095 -0.00000 -0.00000 0.00000 0.00000 -0.00095 D85 3.14097 0.00000 0.00000 0.00002 0.00002 3.14100 D86 -0.00063 0.00000 0.00000 0.00002 0.00002 -0.00061 D87 -0.00134 0.00000 0.00000 0.00002 0.00003 -0.00132 D88 3.14024 0.00000 0.00001 0.00002 0.00003 3.14026 D89 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D90 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D91 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D92 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D93 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D94 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D95 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D96 -3.14151 0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D98 3.14149 -0.00000 -0.00000 0.00000 0.00000 3.14149 D99 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 D100 -0.00025 0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14127 D103 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D104 0.00020 -0.00000 -0.00000 -0.00000 -0.00000 0.00020 D105 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D108 -0.00022 0.00000 0.00000 -0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 -0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 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 0.000074 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.183881D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733203 5.276134 7.319192 2 9 0 -1.124127 7.878234 3.771748 3 9 0 3.834221 9.718514 3.961289 4 8 0 3.139177 5.677390 4.877631 5 1 0 3.376301 5.429704 3.957937 6 7 0 5.318393 7.406729 0.969510 7 7 0 4.494937 6.002094 2.518960 8 7 0 4.996986 7.113157 3.110093 9 7 0 2.017007 7.547533 8.471828 10 7 0 -0.448258 9.374255 15.437662 11 6 0 4.708012 6.228370 1.237057 12 6 0 5.478151 7.936538 2.169355 13 6 0 4.934097 7.260044 4.554940 14 6 0 3.530489 6.987251 5.059305 15 6 0 2.380827 8.044486 4.920557 16 6 0 1.044644 7.520196 4.566540 17 6 0 0.090930 8.347705 4.105404 18 6 0 0.283504 9.778229 4.193586 19 6 0 1.558960 10.217518 4.182486 20 6 0 2.589595 9.395833 4.384389 21 6 0 3.039674 7.615096 6.291395 22 6 0 2.290587 6.927864 7.363298 23 6 0 1.090181 5.482077 8.895652 24 6 0 1.333276 6.743655 9.357389 25 6 0 0.942626 7.293551 10.668648 26 6 0 0.246462 6.522512 11.606348 27 6 0 -0.113392 7.052214 12.832504 28 6 0 0.221045 8.374216 13.142819 29 6 0 0.916220 9.154746 12.215238 30 6 0 1.270945 8.614285 10.991190 31 6 0 -0.149373 8.927582 14.412471 32 1 0 4.413075 5.519283 0.476871 33 1 0 5.925046 8.892388 2.399129 34 1 0 0.837728 6.466628 4.694928 35 1 0 -0.579369 10.398461 4.430102 36 1 0 3.646737 8.420268 6.691231 37 1 0 0.580665 4.667210 9.387361 38 1 0 -0.020575 5.496314 11.382944 39 1 0 -0.652488 6.446813 13.551743 40 1 0 1.175249 10.179275 12.456022 41 1 0 1.809367 9.212511 10.267264 42 1 0 5.278824 8.256624 4.810878 43 1 0 5.595445 6.522509 5.016104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245914 0.000000 3 F 5.951851 5.292237 0.000000 4 O 2.845873 4.923662 4.201600 0.000000 5 H 3.744515 5.126774 4.313188 0.981536 0.000000 6 N 7.596808 7.041371 4.061755 4.797186 4.075665 7 N 5.585376 6.055018 4.040870 2.739862 1.910401 8 N 5.634132 6.204123 2.977321 2.938889 2.485855 9 N 2.562883 5.662758 5.325447 4.204159 5.167987 10 N 9.352161 11.780850 12.254194 11.749500 12.726776 11 C 6.837296 6.569669 4.512877 4.002324 3.132812 12 C 6.900957 6.794198 3.014792 4.231939 3.728407 13 C 4.671479 6.139838 2.757937 2.414676 2.476548 14 C 3.356375 4.910916 2.959339 1.379081 1.913828 15 C 3.719763 3.692168 2.415558 2.485976 2.958832 16 C 3.617599 2.337402 3.602870 2.807094 3.190169 17 C 4.739203 1.344653 3.988999 4.125376 4.396605 18 C 5.669207 2.401948 3.558809 5.043775 5.341404 19 C 5.855474 3.583282 2.339818 4.857270 5.126043 20 C 5.130146 4.058345 1.353599 3.791061 4.065827 21 C 2.869491 4.873920 3.238064 2.400694 3.214698 22 C 1.743800 5.046058 4.663067 2.909009 3.875531 23 C 1.714968 6.074465 7.058689 4.514536 5.441518 24 C 2.543188 6.206889 6.649992 4.946355 5.920684 25 C 3.989215 7.223610 7.696131 6.400991 7.377692 26 C 4.705695 8.068300 9.029583 7.372766 8.335965 27 C 6.079554 9.154299 10.069323 8.703411 9.673078 28 C 6.767523 9.480109 9.958045 9.170698 10.148293 29 C 6.299394 8.779807 8.772698 8.418671 9.386743 30 C 4.984025 7.641890 7.563677 7.035002 8.002545 31 C 8.197059 10.736679 11.212573 10.596768 11.574230 32 H 7.352428 6.861593 5.487237 4.584157 3.633283 33 H 7.406474 7.252822 2.737586 4.923438 4.573419 34 H 3.017600 2.587231 4.482405 2.439865 2.839493 35 H 6.319262 2.661153 4.490200 6.026307 6.368580 36 H 3.733836 5.619459 3.028724 3.327182 4.060481 37 H 2.444679 6.689701 8.095897 5.282435 6.154317 38 H 4.431512 8.051191 9.368425 7.234357 8.165411 39 H 6.775448 9.895439 11.082030 9.497840 10.454987 40 H 7.123141 9.273540 8.913076 9.030836 9.981008 41 H 4.918536 7.251028 6.642393 6.581308 7.521470 42 H 5.267485 6.497749 2.223915 3.351864 3.512632 43 H 4.666325 6.966997 3.798551 2.601279 2.690454 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197789 6.630623 6.149565 0.000000 10 N 15.698816 14.237258 13.664999 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431814 12 C 1.321305 2.197955 1.339577 7.200834 14.602648 13 C 3.608948 2.433211 1.453655 4.892246 12.323687 14 C 4.483189 2.890337 2.442517 3.774898 11.368312 15 C 4.964554 3.795852 3.315032 3.604282 10.971850 16 C 5.587167 4.289725 4.231776 4.024613 11.128683 17 C 6.168114 5.235835 5.155981 4.838978 11.391427 18 C 6.431857 5.899130 5.522090 5.126830 11.275102 19 C 5.688329 5.399729 4.754694 5.073173 11.463813 20 C 4.802527 4.315972 3.553867 4.522303 11.463152 21 C 5.792964 4.353255 3.768779 2.409295 9.945577 22 C 7.090658 5.402205 5.044668 1.299105 8.870257 23 C 9.187262 7.247413 7.169117 2.303202 7.766191 24 C 9.310066 7.570345 7.251759 1.377652 6.860295 25 C 10.641119 8.983551 8.579168 2.458622 5.385850 26 C 11.817303 10.044949 9.752061 3.743089 4.826389 27 C 13.052226 11.344983 10.983850 4.878467 3.505832 28 C 13.232854 11.694422 11.182820 5.072183 2.591206 29 C 12.202503 10.805750 10.184517 4.219951 3.506280 30 C 10.875389 9.433788 8.845816 2.835799 4.827455 31 C 14.591869 13.098996 12.550733 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589195 16.196253 33 H 2.149191 3.226975 2.128950 7.345684 14.520831 34 H 5.902447 4.280865 4.497680 4.101710 11.203320 35 H 7.463897 6.980622 6.605406 5.586099 11.055884 36 H 6.046469 4.896413 4.044287 2.566751 9.704593 37 H 10.040480 8.017380 8.055473 3.346273 7.734409 38 H 11.857229 9.960717 9.809697 4.102906 5.626906 39 H 13.960137 12.182613 11.890695 5.843229 3.488311 40 H 12.521686 11.278935 10.552400 4.848549 3.489127 41 H 10.100610 8.806547 8.111306 2.457408 5.644116 42 H 3.934462 3.309119 2.068724 4.954272 12.123412 43 H 4.151328 2.778071 2.083241 5.079166 12.380132 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070877 3.611972 1.516218 0.000000 15 C 4.720407 4.144174 2.695962 1.568030 0.000000 16 C 5.116106 5.057255 3.898161 2.589647 1.478376 17 C 5.834075 5.739293 4.984110 3.819859 2.449499 18 C 6.396783 5.871430 5.300928 4.368287 2.816579 19 C 5.874128 4.961414 4.502990 3.884632 2.437681 20 C 4.942288 3.921693 3.176062 2.672463 1.468741 21 C 5.500245 4.800074 2.594258 1.467357 1.580395 22 C 6.622995 6.176976 3.871093 2.617110 2.687372 23 C 8.502925 8.397722 6.064540 4.789386 4.902355 24 C 8.808754 8.382767 6.024623 4.833282 4.740780 25 C 10.211153 9.655175 7.301396 6.185110 5.972677 26 C 11.292217 10.882412 8.499426 7.339251 7.181345 27 C 12.584874 12.072702 9.697340 8.585145 8.354917 28 C 12.902895 12.175617 9.859305 8.844167 8.507583 29 C 11.977555 11.100226 8.855133 7.920847 7.522640 30 C 10.613629 9.797178 7.528477 6.552865 6.197507 31 C 14.299352 13.510925 11.215759 10.236600 9.862971 32 H 1.080589 3.137197 4.464567 4.892094 5.500275 33 H 3.150964 1.079889 2.879938 4.054625 4.431481 34 H 5.195454 5.483856 4.174846 2.766727 2.218490 35 H 7.452623 6.918496 6.345357 5.378028 3.813727 36 H 5.973168 4.902595 2.750846 2.174911 2.208851 37 H 9.268208 9.315229 7.001961 5.728536 5.882084 38 H 11.217596 11.003677 8.618652 7.404145 7.349990 39 H 13.432579 13.013945 10.621381 9.482135 9.287138 40 H 12.407871 11.373670 9.223771 8.393307 7.924265 41 H 9.942428 8.981326 6.797551 5.919196 5.502556 42 H 4.148715 2.668301 1.085132 2.174787 2.907820 43 H 3.892974 3.180757 1.092709 2.117049 3.557992 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772647 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333470 0.000000 21 C 2.638991 3.743042 4.083677 3.662324 2.647691 22 C 3.118507 4.179511 4.711691 4.634077 3.879971 23 C 4.785103 5.670697 6.420053 6.697619 6.157696 24 C 4.861949 5.630253 6.080750 6.236849 5.774349 25 C 6.107167 6.701701 6.966670 7.141411 6.828177 26 C 7.154814 7.721379 8.096302 8.395800 8.118063 27 C 8.359797 8.825097 9.067502 9.361556 9.174385 28 C 8.657957 9.038391 9.058914 9.245288 9.130379 29 C 7.822456 8.191570 8.070685 8.128204 8.011273 30 C 6.521071 6.991248 6.966866 7.000840 6.782291 31 C 10.017423 10.326163 10.263362 10.451552 10.405942 32 H 5.663513 6.312460 7.000425 6.629552 5.798398 33 H 5.513521 6.102865 5.985965 4.898881 3.914070 34 H 1.081342 2.108008 3.394880 3.853823 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477834 4.397218 4.403819 3.725952 2.718601 37 H 5.620953 6.456389 7.292882 7.671617 7.171151 38 H 7.189864 7.816998 8.373418 8.753931 8.426091 39 H 9.206860 9.664336 9.977451 10.338845 10.161112 40 H 8.326565 8.617611 8.320090 8.282518 8.231975 41 H 5.995580 6.455186 6.287914 6.172298 5.937219 42 H 4.304684 5.236432 5.258284 4.251749 2.951548 43 H 4.680521 5.870298 6.284343 5.535452 4.205971 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615456 2.219634 1.365237 0.000000 25 C 4.864293 3.588323 2.539039 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283184 5.975516 4.405987 3.776835 2.419854 28 C 7.447345 6.306965 5.211361 4.269107 2.794645 29 C 6.478541 5.512641 4.953626 3.762260 2.420059 30 C 5.120044 4.128594 3.772887 2.484441 1.398630 31 C 8.822954 7.722896 6.621426 5.702775 4.228325 32 H 6.331457 7.342474 9.050905 9.478810 10.911661 33 H 5.010646 6.458453 8.786976 8.609226 9.785996 34 H 2.952329 3.073066 4.321939 4.696897 6.031594 35 H 4.930416 5.374507 6.848311 6.426038 7.132769 36 H 1.084756 2.125579 4.475312 3.907881 4.939793 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228584 6.869495 5.064266 4.650159 3.401998 40 H 6.932080 6.144225 5.894670 4.629254 3.402385 41 H 4.457906 3.726151 4.039144 2.673908 2.143539 42 H 2.759942 4.148495 6.475201 6.207027 7.351435 43 H 3.058117 4.073784 6.035794 6.087836 7.361691 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716904 2.452468 1.433680 2.452535 3.717610 32 H 11.926122 13.247658 13.643679 12.776300 11.401882 33 H 11.074092 12.194437 12.175015 11.023300 9.775556 34 H 6.936890 8.213871 8.682514 7.986688 6.666559 35 H 8.197773 9.056206 8.980516 8.024460 7.046618 36 H 6.270704 7.329760 7.304825 6.205629 4.916470 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631931 9.740282 9.747625 8.640803 7.374773 43 H 8.487812 9.693685 9.917484 8.980610 7.666713 31 32 33 34 35 31 C 0.000000 32 H 15.054347 0.000000 33 H 13.461804 4.166409 0.000000 34 H 10.072800 5.610042 6.085705 0.000000 35 H 10.099311 8.022400 6.978576 4.187792 0.000000 36 H 8.618896 6.900815 4.882184 3.961371 5.185164 37 H 6.628382 9.737054 9.759607 5.032188 7.665985 38 H 4.579107 11.772859 11.295692 6.812323 8.525568 39 H 2.673611 14.052491 13.176706 8.981331 9.941087 40 H 2.673770 13.255154 11.196328 8.610008 8.218402 41 H 4.593538 10.782904 8.885315 6.287676 6.417554 42 H 11.050163 5.198669 2.576495 4.789662 6.249070 43 H 11.272934 4.796779 3.545915 4.768873 7.314010 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634068 2.243046 0.000000 39 H 8.333336 4.693584 2.450806 0.000000 40 H 6.514229 6.336645 4.950920 4.297964 0.000000 41 H 4.097754 4.789958 4.289936 4.949507 2.475359 42 H 2.495239 7.476683 8.882286 10.717211 8.887303 43 H 3.194528 6.906377 8.551574 10.578258 9.394811 41 42 43 41 H 0.000000 42 H 6.536283 0.000000 43 H 7.010362 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202170 0.0637649 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4137615099 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000016 0.000013 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1507. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1949 75. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1162 218. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000945 0.000000083 -0.000000487 2 9 0.000000548 0.000001889 -0.000000476 3 9 0.000001399 -0.000000063 0.000000619 4 8 -0.000000461 0.000000030 -0.000000203 5 1 -0.000000369 0.000000065 -0.000000216 6 7 0.000000854 -0.000000123 0.000000412 7 7 0.000000109 -0.000000121 0.000000000 8 7 0.000000332 -0.000000313 0.000000339 9 7 -0.000000348 -0.000000239 -0.000000129 10 7 -0.000000667 -0.000000602 -0.000000123 11 6 0.000000325 -0.000000013 0.000000170 12 6 0.000000987 -0.000000475 0.000000705 13 6 0.000000225 -0.000000690 0.000000499 14 6 -0.000000102 -0.000000182 0.000000042 15 6 0.000000611 0.000000174 0.000000102 16 6 0.000000296 0.000000922 -0.000000198 17 6 0.000000903 0.000001453 -0.000000173 18 6 0.000001312 0.000001268 0.000000171 19 6 0.000001342 0.000000731 0.000000395 20 6 0.000001091 0.000000355 0.000000384 21 6 0.000000186 -0.000000318 0.000000245 22 6 -0.000000325 -0.000000068 -0.000000122 23 6 -0.000001119 0.000000029 -0.000000562 24 6 -0.000000751 -0.000000126 -0.000000276 25 6 -0.000000719 -0.000000216 -0.000000255 26 6 -0.000001192 -0.000000129 -0.000000486 27 6 -0.000001158 -0.000000029 -0.000000433 28 6 -0.000000737 -0.000000407 -0.000000082 29 6 -0.000000273 -0.000000586 0.000000226 30 6 -0.000000237 -0.000000415 0.000000076 31 6 -0.000000567 -0.000000551 -0.000000284 32 1 0.000000211 0.000000343 -0.000000047 33 1 0.000001217 -0.000000640 0.000000838 34 1 -0.000000081 0.000000972 -0.000000439 35 1 0.000001585 0.000001576 0.000000134 36 1 0.000000392 -0.000000554 0.000000379 37 1 -0.000001583 0.000000143 -0.000000805 38 1 -0.000001596 0.000000013 -0.000000770 39 1 -0.000001553 -0.000000132 -0.000000712 40 1 0.000000185 -0.000000686 0.000000325 41 1 0.000000159 -0.000000497 0.000000262 42 1 0.000000600 -0.000000861 0.000000619 43 1 -0.000000087 -0.000001010 0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001889 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000053 Search for a local minimum. Step number 77 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 77 DE= -1.86D-11 DEPred=-5.18D-12 R= 3.60D+00 Trust test= 3.60D+00 RLast= 5.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00033 0.00168 0.00274 0.00372 0.00916 Eigenvalues --- 0.01222 0.01451 0.01535 0.01611 0.01826 Eigenvalues --- 0.01863 0.01957 0.02000 0.02039 0.02115 Eigenvalues --- 0.02134 0.02160 0.02172 0.02189 0.02219 Eigenvalues --- 0.02233 0.02237 0.02259 0.02316 0.02400 Eigenvalues --- 0.02462 0.02536 0.02590 0.02635 0.02793 Eigenvalues --- 0.02905 0.03727 0.04511 0.05347 0.05612 Eigenvalues --- 0.05774 0.05897 0.06609 0.06712 0.07531 Eigenvalues --- 0.07700 0.08399 0.09180 0.10235 0.12503 Eigenvalues --- 0.12900 0.14806 0.15565 0.15890 0.15942 Eigenvalues --- 0.15991 0.16000 0.16009 0.16020 0.16140 Eigenvalues --- 0.16487 0.17754 0.19823 0.20787 0.21323 Eigenvalues --- 0.21993 0.22408 0.22933 0.23152 0.24005 Eigenvalues --- 0.24163 0.24334 0.24361 0.24762 0.24989 Eigenvalues --- 0.25168 0.25850 0.26300 0.26823 0.28147 Eigenvalues --- 0.29299 0.29892 0.30615 0.31878 0.32461 Eigenvalues --- 0.33211 0.34248 0.34390 0.35020 0.35096 Eigenvalues --- 0.35297 0.35347 0.35393 0.35465 0.35497 Eigenvalues --- 0.35521 0.35607 0.35749 0.35835 0.35940 Eigenvalues --- 0.36003 0.36205 0.36899 0.40447 0.42250 Eigenvalues --- 0.42762 0.43545 0.44675 0.46017 0.46311 Eigenvalues --- 0.46945 0.48165 0.48402 0.49333 0.49727 Eigenvalues --- 0.51202 0.51336 0.51964 0.53103 0.54103 Eigenvalues --- 0.54562 0.56485 0.57516 0.59148 0.60651 Eigenvalues --- 0.64995 0.67945 1.28827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-6.91788628D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30222 0.69778 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004112 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 -0.00000 0.00000 3.29530 R2 3.24082 0.00000 -0.00000 0.00000 0.00000 3.24082 R3 2.54103 0.00000 -0.00000 0.00000 0.00000 2.54103 R4 2.55793 0.00000 -0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60609 -0.00000 0.00000 -0.00000 0.00000 2.60609 R7 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 0.00000 0.00000 -0.00000 0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 0.00000 0.00000 2.49263 R11 2.53143 -0.00000 -0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 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0.00000 -0.00000 0.00000 0.00000 1.79679 A4 1.79617 0.00000 0.00000 -0.00000 0.00000 1.79617 A5 1.90787 -0.00000 -0.00000 0.00000 0.00000 1.90787 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 -0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 0.00000 0.00000 -0.00000 0.00000 1.95486 A9 1.99788 -0.00000 -0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 -0.00000 -0.00000 0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 -0.00000 0.00000 2.12589 A12 1.92604 0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 -0.00000 -0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93104 0.00000 0.00000 -0.00000 0.00000 1.93104 A16 1.88966 -0.00000 -0.00000 -0.00000 -0.00000 1.88966 A17 1.90191 -0.00000 -0.00000 0.00000 0.00000 1.90191 A18 1.96153 -0.00000 -0.00000 0.00000 -0.00000 1.96153 A19 1.87388 0.00000 0.00000 -0.00000 0.00000 1.87388 A20 1.90505 -0.00000 -0.00000 -0.00000 -0.00000 1.90505 A21 1.97114 0.00000 0.00000 0.00000 0.00000 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3.04216 D55 -2.52106 -0.00000 0.00000 -0.00000 0.00000 -2.52106 D56 0.49064 0.00000 0.00000 0.00000 0.00000 0.49064 D57 1.19108 0.00000 0.00001 -0.00000 0.00001 1.19109 D58 -2.08040 0.00000 0.00001 0.00000 0.00001 -2.08040 D59 -0.21496 -0.00000 0.00000 0.00000 0.00000 -0.21495 D60 -2.56676 0.00000 0.00000 0.00000 0.00000 -2.56676 D61 2.31334 -0.00000 -0.00000 0.00000 0.00000 2.31334 D62 -0.03847 -0.00000 -0.00000 0.00000 0.00000 -0.03847 D63 3.13311 0.00000 0.00000 0.00000 0.00000 3.13312 D64 -0.20402 -0.00000 0.00000 0.00000 0.00000 -0.20402 D65 -0.02306 -0.00000 0.00000 -0.00000 -0.00000 -0.02306 D66 2.92299 -0.00000 0.00000 -0.00000 -0.00000 2.92299 D67 -2.84909 0.00000 0.00000 -0.00000 0.00000 -2.84909 D68 0.46851 0.00000 0.00000 -0.00000 0.00000 0.46852 D69 0.48412 0.00000 0.00000 0.00000 0.00000 0.48412 D70 -2.48146 0.00000 0.00000 -0.00000 0.00000 -2.48146 D71 -0.25695 -0.00000 -0.00000 -0.00000 -0.00000 -0.25695 D72 2.69625 -0.00000 -0.00000 0.00000 -0.00000 2.69625 D73 2.76717 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-0.00000 0.00000 -0.00000 0.00009 D92 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D93 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D94 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D95 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D96 -3.14151 -0.00000 0.00000 -0.00000 0.00000 -3.14151 D97 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D100 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D101 0.00012 0.00000 0.00000 -0.00000 0.00000 0.00012 D102 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D103 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D104 0.00020 0.00000 0.00000 -0.00000 0.00000 0.00020 D105 0.00012 0.00000 -0.00000 0.00000 0.00000 0.00012 D106 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D108 -0.00022 0.00000 -0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 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 0.000176 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.320188D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733280 5.276106 7.319217 2 9 0 -1.124134 7.878260 3.771838 3 9 0 3.834230 9.718505 3.961281 4 8 0 3.139181 5.677384 4.877622 5 1 0 3.376290 5.429703 3.957923 6 7 0 5.318362 7.406733 0.969483 7 7 0 4.494905 6.002099 2.518933 8 7 0 4.996973 7.113152 3.110068 9 7 0 2.017027 7.547526 8.471827 10 7 0 -0.448351 9.374284 15.437612 11 6 0 4.707970 6.228380 1.237030 12 6 0 5.478139 7.936533 2.169330 13 6 0 4.934105 7.260031 4.554917 14 6 0 3.530502 6.987242 5.059299 15 6 0 2.380845 8.044484 4.920575 16 6 0 1.044651 7.520203 4.566582 17 6 0 0.090934 8.347722 4.105470 18 6 0 0.283519 9.778244 4.193656 19 6 0 1.558977 10.217524 4.182530 20 6 0 2.589612 9.395832 4.384407 21 6 0 3.039710 7.615082 6.291400 22 6 0 2.290629 6.927850 7.363307 23 6 0 1.090244 5.482055 8.895671 24 6 0 1.333306 6.743644 9.357393 25 6 0 0.942632 7.293548 10.668641 26 6 0 0.246459 6.522512 11.606337 27 6 0 -0.113419 7.052221 12.832482 28 6 0 0.221001 8.374230 13.142791 29 6 0 0.916184 9.154757 12.215214 30 6 0 1.270934 8.614288 10.991177 31 6 0 -0.149443 8.927605 14.412431 32 1 0 4.413017 5.519301 0.476843 33 1 0 5.925048 8.892376 2.399105 34 1 0 0.837732 6.466637 4.694971 35 1 0 -0.579345 10.398480 4.430195 36 1 0 3.646783 8.420249 6.691232 37 1 0 0.580742 4.667182 9.387386 38 1 0 -0.020567 5.496310 11.382938 39 1 0 -0.652523 6.446822 13.551717 40 1 0 1.175200 10.179290 12.455993 41 1 0 1.809363 9.212513 10.267254 42 1 0 5.278839 8.256608 4.810855 43 1 0 5.595456 6.522491 5.016067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245943 0.000000 3 F 5.951860 5.292236 0.000000 4 O 2.845869 4.923664 4.201599 0.000000 5 H 3.744512 5.126780 4.313182 0.981536 0.000000 6 N 7.596809 7.041397 4.061747 4.797189 4.075667 7 N 5.585371 6.055027 4.040858 2.739862 1.910400 8 N 5.634125 6.204134 2.977314 2.938889 2.485855 9 N 2.562883 5.662701 5.325449 4.204161 5.167988 10 N 9.352161 11.780707 12.254190 11.749504 12.726777 11 C 6.837296 6.569687 4.512864 4.002326 3.132813 12 C 6.900955 6.794221 3.014789 4.231941 3.728409 13 C 4.671466 6.139843 2.757938 2.414676 2.476548 14 C 3.356370 4.910917 2.959340 1.379081 1.913827 15 C 3.719777 3.692168 2.415558 2.485976 2.958832 16 C 3.617621 2.337403 3.602870 2.807096 3.190172 17 C 4.739229 1.344653 3.988998 4.125377 4.396609 18 C 5.669231 2.401948 3.558809 5.043775 5.341405 19 C 5.855493 3.583282 2.339818 4.857270 5.126042 20 C 5.130161 4.058346 1.353599 3.791061 4.065824 21 C 2.869490 4.873915 3.238071 2.400695 3.214698 22 C 1.743800 5.046041 4.663072 2.909009 3.875531 23 C 1.714969 6.074449 7.058695 4.514534 5.441516 24 C 2.543188 6.206834 6.649996 4.946356 5.920683 25 C 3.989215 7.223524 7.696131 6.400993 7.377692 26 C 4.705695 8.068207 9.029583 7.372767 8.335965 27 C 6.079554 9.154188 10.069321 8.703412 9.673078 28 C 6.767522 9.479986 9.958043 9.170701 10.148294 29 C 6.299394 8.779689 8.772697 8.418675 9.386745 30 C 4.984025 7.641789 7.563677 7.035005 8.002547 31 C 8.197058 10.736543 11.212569 10.596771 11.574231 32 H 7.352430 6.861612 5.487223 4.584159 3.633284 33 H 7.406472 7.252847 2.737591 4.923441 4.573422 34 H 3.017621 2.587232 4.482404 2.439867 2.839498 35 H 6.319288 2.661154 4.490200 6.026307 6.368582 36 H 3.733831 5.619454 3.028736 3.327183 4.060481 37 H 2.444679 6.689693 8.095904 5.282432 6.154315 38 H 4.431511 8.051111 9.368425 7.234357 8.165409 39 H 6.775447 9.895326 11.082027 9.497841 10.454987 40 H 7.123141 9.273415 8.913075 9.030841 9.981010 41 H 4.918537 7.250935 6.642395 6.581313 7.521473 42 H 5.267472 6.497751 2.223919 3.351864 3.512631 43 H 4.666303 6.967001 3.798552 2.601280 2.690456 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197792 6.630624 6.149571 0.000000 10 N 15.698821 14.237264 13.665014 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830940 15.431815 12 C 1.321305 2.197955 1.339576 7.200840 14.602662 13 C 3.608948 2.433212 1.453655 4.892257 12.323715 14 C 4.483191 2.890335 2.442518 3.774901 11.368317 15 C 4.964560 3.795849 3.315032 3.604265 10.971818 16 C 5.587181 4.289727 4.231781 4.024575 11.128610 17 C 6.168134 5.235839 5.155988 4.838928 11.391317 18 C 6.431874 5.899131 5.522095 5.126783 11.274988 19 C 5.688338 5.399726 4.754694 5.073142 11.463738 20 C 4.802530 4.315966 3.553865 4.522288 11.463115 21 C 5.792967 4.353254 3.768778 2.409296 9.945579 22 C 7.090661 5.402204 5.044668 1.299105 8.870257 23 C 9.187264 7.247410 7.169116 2.303203 7.766191 24 C 9.310069 7.570345 7.251762 1.377653 6.860294 25 C 10.641122 8.983553 8.579176 2.458622 5.385850 26 C 11.817305 10.044951 9.752068 3.743090 4.826389 27 C 13.052228 11.344986 10.983859 4.878467 3.505832 28 C 13.232858 11.694426 11.182833 5.072184 2.591206 29 C 12.202508 10.805756 10.184531 4.219951 3.506280 30 C 10.875394 9.433792 8.845827 2.835799 4.827455 31 C 14.591874 13.099002 12.550747 6.472170 1.157525 32 H 2.150521 2.099984 3.132929 8.589193 16.196247 33 H 2.149191 3.226975 2.128950 7.345693 14.520851 34 H 5.902464 4.280870 4.497687 4.101671 11.203248 35 H 7.463915 6.980624 6.605410 5.586044 11.055739 36 H 6.046470 4.896411 4.044286 2.566763 9.704611 37 H 10.040481 8.017376 8.055470 3.346273 7.734409 38 H 11.857230 9.960717 9.809702 4.102906 5.626906 39 H 13.960140 12.182615 11.890704 5.843229 3.488312 40 H 12.521692 11.278942 10.552415 4.848550 3.489127 41 H 10.100616 8.806553 8.111318 2.457410 5.644116 42 H 3.934461 3.309119 2.068723 4.954285 12.123443 43 H 4.151326 2.778075 2.083242 5.079186 12.380183 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481928 2.538632 0.000000 14 C 4.070878 3.611975 1.516218 0.000000 15 C 4.720408 4.144181 2.695961 1.568029 0.000000 16 C 5.116115 5.057268 3.898163 2.589647 1.478376 17 C 5.834088 5.739312 4.984113 3.819860 2.449499 18 C 6.396792 5.871446 5.300930 4.368287 2.816579 19 C 5.874130 4.961424 4.502990 3.884631 2.437680 20 C 4.942285 3.921698 3.176061 2.672463 1.468741 21 C 5.500246 4.800077 2.594257 1.467357 1.580395 22 C 6.622996 6.176979 3.871093 2.617110 2.687369 23 C 8.502925 8.397723 6.064538 4.789384 4.902355 24 C 8.808754 8.382772 6.024631 4.833283 4.740767 25 C 10.211153 9.655183 7.301411 6.185112 5.972657 26 C 11.292216 10.882419 8.499441 7.339252 7.181325 27 C 12.584873 12.072711 9.697359 8.585148 8.354892 28 C 12.902895 12.175628 9.859328 8.844171 8.507555 29 C 11.977556 11.100238 8.855158 7.920852 7.522612 30 C 10.613631 9.797189 7.528497 6.552870 6.197482 31 C 14.299352 13.510937 11.215785 10.236605 9.862940 32 H 1.080589 3.137197 4.464568 4.892094 5.500275 33 H 3.150964 1.079889 2.879938 4.054630 4.431490 34 H 5.195466 5.483870 4.174848 2.766726 2.218490 35 H 7.452634 6.918513 6.345356 5.378026 3.813725 36 H 5.973168 4.902596 2.750844 2.174911 2.208851 37 H 9.268207 9.315229 7.001956 5.728534 5.882086 38 H 11.217595 11.003682 8.618663 7.404146 7.349973 39 H 13.432577 13.013954 10.621400 9.482137 9.287113 40 H 12.407873 11.373684 9.223798 8.393313 7.924235 41 H 9.942431 8.981337 6.797572 5.919202 5.502532 42 H 4.148714 2.668300 1.085132 2.174787 2.907818 43 H 3.892976 3.180753 1.092709 2.117050 3.557992 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411875 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638988 3.743038 4.083673 3.662323 2.647693 22 C 3.118496 4.179497 4.711680 4.634071 3.879970 23 C 4.785096 5.670687 6.420046 6.697618 6.157699 24 C 4.861917 5.630209 6.080710 6.236824 5.774339 25 C 6.107119 6.701633 6.966604 7.141369 6.828157 26 C 7.154765 7.721308 8.096234 8.395757 8.118042 27 C 8.359739 8.825011 9.067418 9.361502 9.174359 28 C 8.657893 9.038295 9.058817 9.245225 9.130348 29 C 7.822393 8.191477 8.070588 8.128140 8.011242 30 C 6.521015 6.991167 6.966783 7.000786 6.782265 31 C 10.017354 10.326059 10.263255 10.451482 10.405908 32 H 5.663520 6.312472 7.000432 6.629552 5.798393 33 H 5.513537 6.102886 5.985986 4.898898 3.914081 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477831 4.397214 4.403815 3.725952 2.718605 37 H 5.620951 6.456386 7.292881 7.671621 7.171156 38 H 7.189822 7.816938 8.373362 8.753896 8.426074 39 H 9.206802 9.664250 9.977367 10.338791 10.161086 40 H 8.326500 8.617512 8.319985 8.282448 8.231942 41 H 5.995528 6.455110 6.287833 6.172245 5.937194 42 H 4.304685 5.236434 5.258283 4.251748 2.951548 43 H 4.680523 5.870300 6.284343 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615457 2.219634 1.365238 0.000000 25 C 4.864294 3.588323 2.539039 1.474583 0.000000 26 C 6.102829 4.727181 3.023613 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269106 2.794645 29 C 6.478543 5.512641 4.953625 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484442 1.398630 31 C 8.822956 7.722896 6.621426 5.702775 4.228325 32 H 6.331457 7.342474 9.050905 9.478808 10.911658 33 H 5.010651 6.458457 8.786979 8.609234 9.786008 34 H 2.952325 3.073051 4.321926 4.696861 6.031544 35 H 4.930410 5.374493 6.848302 6.425990 7.132687 36 H 1.084756 2.125581 4.475313 3.907889 4.939805 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852665 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932082 6.144225 5.894670 4.629254 3.402385 41 H 4.457908 3.726152 4.039145 2.673909 2.143539 42 H 2.759941 4.148495 6.475199 6.207036 7.351452 43 H 3.058116 4.073786 6.035791 6.087852 7.361718 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406282 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717609 32 H 11.926118 13.247652 13.643674 12.776296 11.401879 33 H 11.074103 12.194451 12.175032 11.023319 9.775572 34 H 6.936838 8.213811 8.682449 7.986626 6.666504 35 H 8.197689 9.056101 8.980393 8.024336 7.046514 36 H 6.270716 7.329773 7.304841 6.205646 4.916486 37 H 2.911656 4.247230 5.289109 5.314834 4.316035 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631948 9.740303 9.747652 8.640831 7.374796 43 H 8.487840 9.693721 9.917527 8.980653 7.666749 31 32 33 34 35 31 C 0.000000 32 H 15.054341 0.000000 33 H 13.461823 4.166409 0.000000 34 H 10.072731 5.610054 6.085720 0.000000 35 H 10.099174 8.022410 6.978597 4.187792 0.000000 36 H 8.618913 6.900815 4.882187 3.961367 5.185157 37 H 6.628382 9.737054 9.759608 5.032181 7.665984 38 H 4.579107 11.772854 11.295701 6.812277 8.525499 39 H 2.673611 14.052485 13.176720 8.981270 9.940982 40 H 2.673770 13.255150 11.196348 8.609945 8.218267 41 H 4.593537 10.782902 8.885332 6.287626 6.417453 42 H 11.050192 5.198669 2.576495 4.789662 6.249067 43 H 11.272980 4.796782 3.545910 4.768875 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634077 2.243045 0.000000 39 H 8.333349 4.693582 2.450805 0.000000 40 H 6.514248 6.336645 4.950920 4.297965 0.000000 41 H 4.097771 4.789959 4.289936 4.949507 2.475359 42 H 2.495236 7.476680 8.882298 10.717232 8.887334 43 H 3.194525 6.906371 8.551597 10.578293 9.394857 41 42 43 41 H 0.000000 42 H 6.536307 0.000000 43 H 7.010398 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202189 0.0637651 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4149345025 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000047 -0.000026 0.000019 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 587. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3426 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 587. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1998 1914. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001084 -0.000000014 -0.000000528 2 9 0.000000664 0.000001946 -0.000000464 3 9 0.000001472 -0.000000060 0.000000597 4 8 -0.000000378 0.000000005 -0.000000341 5 1 -0.000000410 0.000000022 -0.000000168 6 7 0.000000949 -0.000000024 0.000000454 7 7 0.000000061 -0.000000070 0.000000063 8 7 0.000000538 -0.000000405 0.000000480 9 7 -0.000000240 -0.000000244 0.000000064 10 7 -0.000000550 -0.000000702 -0.000000313 11 6 0.000000302 -0.000000046 0.000000255 12 6 0.000000828 -0.000000460 0.000000476 13 6 0.000000181 -0.000000610 0.000000224 14 6 -0.000000085 -0.000000157 0.000000162 15 6 0.000000558 0.000000136 0.000000060 16 6 0.000000319 0.000001004 -0.000000178 17 6 0.000000665 0.000001055 -0.000000165 18 6 0.000001384 0.000001513 0.000000077 19 6 0.000001467 0.000000802 0.000000373 20 6 0.000001028 0.000000276 0.000000606 21 6 0.000000177 -0.000000145 0.000000133 22 6 -0.000000436 -0.000000169 -0.000000086 23 6 -0.000001105 0.000000159 -0.000000724 24 6 -0.000000746 -0.000000092 -0.000000246 25 6 -0.000000701 -0.000000188 -0.000000260 26 6 -0.000001143 -0.000000074 -0.000000650 27 6 -0.000001164 -0.000000129 -0.000000355 28 6 -0.000000705 -0.000000431 -0.000000085 29 6 -0.000000250 -0.000000458 0.000000149 30 6 -0.000000250 -0.000000598 -0.000000000 31 6 -0.000000768 -0.000000385 0.000000099 32 1 0.000000204 0.000000306 -0.000000051 33 1 0.000001240 -0.000000646 0.000000902 34 1 -0.000000094 0.000000948 -0.000000462 35 1 0.000001517 0.000001543 0.000000094 36 1 0.000000377 -0.000000543 0.000000465 37 1 -0.000001550 0.000000166 -0.000000794 38 1 -0.000001538 0.000000006 -0.000000750 39 1 -0.000001495 -0.000000120 -0.000000654 40 1 0.000000135 -0.000000687 0.000000349 41 1 0.000000113 -0.000000496 0.000000203 42 1 0.000000600 -0.000000843 0.000000646 43 1 -0.000000090 -0.000001091 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001946 RMS 0.000000657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000049 Search for a local minimum. Step number 78 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 78 DE= -3.18D-12 DEPred=-1.32D-11 R= 2.41D-01 Trust test= 2.41D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00055 0.00144 0.00300 0.00337 0.00947 Eigenvalues --- 0.01253 0.01512 0.01553 0.01583 0.01824 Eigenvalues --- 0.01867 0.01952 0.01998 0.02039 0.02114 Eigenvalues --- 0.02131 0.02146 0.02171 0.02189 0.02218 Eigenvalues --- 0.02230 0.02235 0.02255 0.02306 0.02425 Eigenvalues --- 0.02453 0.02534 0.02589 0.02628 0.02764 Eigenvalues --- 0.02793 0.03587 0.04277 0.05344 0.05636 Eigenvalues --- 0.05788 0.05883 0.06583 0.06722 0.07542 Eigenvalues --- 0.07695 0.08517 0.09138 0.10172 0.12560 Eigenvalues --- 0.13022 0.14462 0.15641 0.15886 0.15938 Eigenvalues --- 0.15996 0.16004 0.16014 0.16024 0.16141 Eigenvalues --- 0.16606 0.17553 0.19741 0.20702 0.21363 Eigenvalues --- 0.21991 0.22424 0.22905 0.23074 0.23990 Eigenvalues --- 0.24242 0.24295 0.24434 0.24696 0.24994 Eigenvalues --- 0.25202 0.25859 0.26182 0.27170 0.28185 Eigenvalues --- 0.29410 0.29788 0.30860 0.31870 0.32423 Eigenvalues --- 0.33180 0.34234 0.34458 0.35020 0.35095 Eigenvalues --- 0.35299 0.35349 0.35397 0.35466 0.35491 Eigenvalues --- 0.35521 0.35615 0.35769 0.35832 0.35941 Eigenvalues --- 0.36005 0.36197 0.36763 0.40453 0.42224 Eigenvalues --- 0.42761 0.43319 0.44306 0.46025 0.46418 Eigenvalues --- 0.46923 0.48076 0.48302 0.49615 0.49775 Eigenvalues --- 0.51214 0.51764 0.51950 0.53061 0.53771 Eigenvalues --- 0.54776 0.56403 0.57244 0.59148 0.60536 Eigenvalues --- 0.64984 0.67258 1.35152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-2.44171667D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76125 0.23875 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001905 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 -0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 -0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 -0.00000 -0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 0.00000 -0.00000 0.00000 0.00000 2.60609 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 -0.00000 -0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 -0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 0.00000 0.00000 -0.00000 0.00000 2.53143 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 -0.00000 -0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 -0.00000 -0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 0.00000 -0.00000 0.00000 0.00000 2.86524 R19 2.05060 0.00000 -0.00000 0.00000 0.00000 2.05060 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96315 -0.00000 0.00000 -0.00000 -0.00000 2.96314 R22 2.77290 0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 0.00000 -0.00000 0.00000 0.00000 2.79373 R24 2.77552 0.00000 -0.00000 0.00000 0.00000 2.77552 R25 2.98651 0.00000 -0.00000 0.00000 0.00000 2.98651 R26 2.54025 -0.00000 -0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73277 0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 0.00000 0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 -0.00000 -0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 0.00000 0.00000 -0.00000 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1.79679 -0.00000 -0.00000 0.00000 -0.00000 1.79679 A4 1.79617 0.00000 -0.00000 0.00000 0.00000 1.79617 A5 1.90787 0.00000 -0.00000 -0.00000 -0.00000 1.90787 A6 2.09492 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 -0.00000 -0.00000 0.00000 0.00000 1.95486 A9 1.99788 -0.00000 0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 -0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 -0.00000 0.00000 0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 0.00000 -0.00000 0.00000 0.00000 1.93104 A16 1.88966 0.00000 0.00000 -0.00000 0.00000 1.88966 A17 1.90191 -0.00000 -0.00000 -0.00000 -0.00000 1.90191 A18 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A19 1.87388 0.00000 -0.00000 0.00000 0.00000 1.87388 A20 1.90505 0.00000 0.00000 -0.00000 0.00000 1.90505 A21 1.97114 -0.00000 -0.00000 0.00000 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2.12018 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07434 -0.00000 -0.00000 -0.00000 -0.00000 2.07434 A61 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A62 2.10157 -0.00000 -0.00000 -0.00000 -0.00000 2.10157 A63 2.07288 -0.00000 -0.00000 0.00000 0.00000 2.07288 A64 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 0.00000 0.00000 -0.00000 0.00000 2.09876 A66 2.09413 -0.00000 -0.00000 -0.00000 -0.00000 2.09413 A67 2.09400 -0.00000 -0.00000 -0.00000 -0.00000 2.09400 A68 2.09391 0.00000 -0.00000 0.00000 -0.00000 2.09391 A69 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09017 0.00000 -0.00000 -0.00000 -0.00000 2.09017 A71 2.09369 -0.00000 -0.00000 -0.00000 -0.00000 2.09369 A72 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 -0.00000 -0.00000 -0.00000 2.07645 A75 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A76 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00920 -0.00000 0.00000 0.00000 0.00000 0.00920 D2 3.12517 -0.00000 0.00000 -0.00000 -0.00000 3.12517 D3 -0.00783 0.00000 -0.00000 -0.00000 -0.00000 -0.00783 D4 3.14006 0.00000 0.00000 0.00000 0.00000 3.14006 D5 -0.81325 0.00000 0.00000 0.00000 0.00000 -0.81324 D6 1.73350 -0.00000 0.00000 0.00000 0.00000 1.73350 D7 2.95449 0.00000 0.00000 0.00000 0.00000 2.95449 D8 -0.00820 0.00000 -0.00000 0.00000 -0.00000 -0.00820 D9 3.13399 0.00000 -0.00000 0.00000 0.00000 3.13399 D10 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D11 -3.13188 -0.00000 -0.00000 0.00000 0.00000 -3.13188 D12 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D13 3.12650 0.00000 -0.00000 0.00000 -0.00000 3.12650 D14 0.00525 -0.00000 -0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00505 -0.00000 -0.00000 -0.00000 -0.00000 -0.00505 D17 3.13461 -0.00000 0.00000 -0.00000 -0.00000 3.13461 D18 -3.12953 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.92345 D37 2.85992 -0.00000 0.00000 -0.00000 -0.00000 2.85992 D38 1.55136 0.00000 0.00000 -0.00000 -0.00000 1.55136 D39 -0.03814 0.00000 -0.00000 0.00000 -0.00000 -0.03814 D40 -2.56368 -0.00000 -0.00000 -0.00000 -0.00000 -2.56369 D41 2.45032 -0.00000 -0.00000 0.00000 0.00000 2.45032 D42 -0.07522 -0.00000 -0.00000 -0.00000 -0.00000 -0.07523 D43 0.10053 0.00000 0.00000 -0.00000 0.00000 0.10053 D44 2.67384 -0.00000 0.00000 -0.00000 -0.00000 2.67384 D45 -2.36174 0.00000 0.00000 -0.00000 0.00000 -2.36174 D46 0.21157 -0.00000 0.00000 -0.00000 -0.00000 0.21157 D47 -2.85263 0.00000 0.00000 -0.00001 -0.00001 -2.85263 D48 0.30341 0.00000 0.00000 -0.00001 -0.00001 0.30340 D49 -0.25728 0.00000 0.00000 -0.00000 -0.00000 -0.25728 D50 2.89876 0.00000 -0.00000 -0.00000 -0.00000 2.89875 D51 2.32186 -0.00000 0.00000 -0.00001 -0.00001 2.32185 D52 -0.80529 -0.00000 0.00000 -0.00001 -0.00001 -0.80530 D53 0.03046 0.00000 -0.00000 0.00001 0.00001 0.03047 D54 3.04216 -0.00000 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-0.00000 0.00000 0.00022 D91 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D92 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D93 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D94 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D95 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D96 -3.14151 0.00000 -0.00000 0.00000 -0.00000 -3.14151 D97 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14123 -0.00000 -0.00000 -0.00000 -0.00000 3.14123 D100 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D103 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D104 0.00020 -0.00000 -0.00000 -0.00000 -0.00000 0.00020 D105 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.673288D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733243 5.276119 7.319204 2 9 0 -1.124136 7.878251 3.771809 3 9 0 3.834220 9.718509 3.961271 4 8 0 3.139180 5.677387 4.877624 5 1 0 3.376298 5.429702 3.957929 6 7 0 5.318383 7.406726 0.969495 7 7 0 4.494928 6.002093 2.518946 8 7 0 4.996982 7.113154 3.110079 9 7 0 2.017016 7.547530 8.471825 10 7 0 -0.448306 9.374270 15.437634 11 6 0 4.707999 6.228368 1.237043 12 6 0 5.478147 7.936534 2.169340 13 6 0 4.934100 7.260040 4.554926 14 6 0 3.530495 6.987247 5.059299 15 6 0 2.380837 8.044484 4.920564 16 6 0 1.044646 7.520200 4.566563 17 6 0 0.090927 8.347716 4.105449 18 6 0 0.283507 9.778239 4.193639 19 6 0 1.558965 10.217521 4.182518 20 6 0 2.589602 9.395833 4.384398 21 6 0 3.039693 7.615089 6.291396 22 6 0 2.290608 6.927857 7.363300 23 6 0 1.090214 5.482066 8.895660 24 6 0 1.333291 6.743650 9.357388 25 6 0 0.942628 7.293550 10.668642 26 6 0 0.246457 6.522514 11.606339 27 6 0 -0.113409 7.052219 12.832489 28 6 0 0.221022 8.374224 13.142802 29 6 0 0.916203 9.154752 12.215224 30 6 0 1.270941 8.614286 10.991182 31 6 0 -0.149409 8.927594 14.412448 32 1 0 4.413058 5.519283 0.476858 33 1 0 5.925045 8.892382 2.399113 34 1 0 0.837731 6.466632 4.694947 35 1 0 -0.579359 10.398472 4.430178 36 1 0 3.646762 8.420258 6.691230 37 1 0 0.580706 4.667196 9.387373 38 1 0 -0.020577 5.496314 11.382937 39 1 0 -0.652511 6.446820 13.551726 40 1 0 1.175227 10.179282 12.456007 41 1 0 1.809368 9.212511 10.267258 42 1 0 5.278828 8.256620 4.810862 43 1 0 5.595452 6.522505 5.016085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245923 0.000000 3 F 5.951860 5.292234 0.000000 4 O 2.845871 4.923666 4.201601 0.000000 5 H 3.744514 5.126787 4.313185 0.981536 0.000000 6 N 7.596809 7.041403 4.061749 4.797188 4.075665 7 N 5.585374 6.055041 4.040864 2.739862 1.910401 8 N 5.634129 6.204139 2.977317 2.938889 2.485854 9 N 2.562883 5.662717 5.325456 4.204161 5.167988 10 N 9.352161 11.780759 12.254201 11.749503 12.726777 11 C 6.837297 6.569700 4.512869 4.002325 3.132812 12 C 6.900957 6.794221 3.014788 4.231940 3.728407 13 C 4.671473 6.139844 2.757940 2.414677 2.476548 14 C 3.356373 4.910917 2.959342 1.379081 1.913828 15 C 3.719770 3.692169 2.415559 2.485976 2.958833 16 C 3.617609 2.337403 3.602869 2.807096 3.190175 17 C 4.739211 1.344653 3.988997 4.125379 4.396615 18 C 5.669212 2.401949 3.558809 5.043777 5.341412 19 C 5.855478 3.583281 2.339818 4.857270 5.126047 20 C 5.130154 4.058346 1.353599 3.791062 4.065829 21 C 2.869491 4.873915 3.238075 2.400695 3.214699 22 C 1.743800 5.046042 4.663076 2.909009 3.875532 23 C 1.714968 6.074446 7.058698 4.514535 5.441518 24 C 2.543188 6.206848 6.650002 4.946356 5.920685 25 C 3.989215 7.223551 7.696139 6.400993 7.377693 26 C 4.705695 8.068234 9.029590 7.372767 8.335966 27 C 6.079554 9.154224 10.069330 8.703412 9.673079 28 C 6.767523 9.480029 9.958053 9.170700 10.148294 29 C 6.299394 8.779732 8.772707 8.418673 9.386745 30 C 4.984025 7.641824 7.563687 7.035004 8.002547 31 C 8.197059 10.736592 11.212580 10.596770 11.574232 32 H 7.352430 6.861630 5.487229 4.584158 3.633284 33 H 7.406473 7.252841 2.737585 4.923439 4.573420 34 H 3.017613 2.587232 4.482402 2.439866 2.839497 35 H 6.319264 2.661156 4.490200 6.026307 6.368588 36 H 3.733833 5.619454 3.028742 3.327183 4.060482 37 H 2.444679 6.689687 8.095907 5.282434 6.154317 38 H 4.431512 8.051132 9.368431 7.234358 8.165411 39 H 6.775448 9.895362 11.082036 9.497841 10.454988 40 H 7.123141 9.273462 8.913085 9.030839 9.981010 41 H 4.918536 7.250969 6.642404 6.581311 7.521472 42 H 5.267479 6.497750 2.223920 3.351864 3.512631 43 H 4.666314 6.967004 3.798555 2.601282 2.690457 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197792 6.630625 6.149569 0.000000 10 N 15.698821 14.237262 13.665007 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830942 15.431817 12 C 1.321305 2.197955 1.339576 7.200838 14.602656 13 C 3.608948 2.433212 1.453655 4.892252 12.323700 14 C 4.483191 2.890337 2.442518 3.774900 11.368315 15 C 4.964560 3.795854 3.315033 3.604273 10.971834 16 C 5.587182 4.289735 4.231783 4.024589 11.128642 17 C 6.168141 5.235853 5.155994 4.838941 11.391356 18 C 6.431885 5.899147 5.522103 5.126791 11.275024 19 C 5.688349 5.399740 4.754702 5.073147 11.463762 20 C 4.802536 4.315976 3.553870 4.522294 11.463131 21 C 5.792968 4.353257 3.768779 2.409295 9.945578 22 C 7.090661 5.402206 5.044669 1.299105 8.870257 23 C 9.187264 7.247412 7.169117 2.303202 7.766191 24 C 9.310069 7.570347 7.251761 1.377653 6.860294 25 C 10.641122 8.983554 8.579173 2.458622 5.385850 26 C 11.817306 10.044952 9.752066 3.743089 4.826389 27 C 13.052229 11.344986 10.983855 4.878467 3.505831 28 C 13.232858 11.694425 11.182827 5.072183 2.591206 29 C 12.202508 10.805754 10.184525 4.219951 3.506280 30 C 10.875394 9.433791 8.845822 2.835799 4.827455 31 C 14.591874 13.099000 12.550740 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589197 16.196253 33 H 2.149191 3.226975 2.128950 7.345689 14.520842 34 H 5.902458 4.280872 4.497684 4.101691 11.203285 35 H 7.463928 6.980641 6.605418 5.586049 11.055779 36 H 6.046471 4.896413 4.044287 2.566757 9.704602 37 H 10.040482 8.017379 8.055471 3.346273 7.734409 38 H 11.857231 9.960719 9.809701 4.102906 5.626906 39 H 13.960140 12.182616 11.890700 5.843229 3.488311 40 H 12.521691 11.278940 10.552408 4.848549 3.489127 41 H 10.100616 8.806551 8.111313 2.457409 5.644116 42 H 3.934461 3.309119 2.068723 4.954279 12.123427 43 H 4.151326 2.778072 2.083241 5.079175 12.380156 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070879 3.611974 1.516218 0.000000 15 C 4.720412 4.144179 2.695960 1.568028 0.000000 16 C 5.116121 5.057266 3.898163 2.589647 1.478377 17 C 5.834102 5.739314 4.984114 3.819860 2.449500 18 C 6.396810 5.871452 5.300931 4.368287 2.816579 19 C 5.874146 4.961429 4.502991 3.884630 2.437679 20 C 4.942295 3.921700 3.176062 2.672463 1.468742 21 C 5.500248 4.800076 2.594257 1.467357 1.580396 22 C 6.622997 6.176978 3.871093 2.617111 2.687370 23 C 8.502926 8.397723 6.064539 4.789385 4.902355 24 C 8.808756 8.382771 6.024627 4.833283 4.740773 25 C 10.211155 9.655180 7.301404 6.185112 5.972666 26 C 11.292218 10.882417 8.499434 7.339252 7.181334 27 C 12.584875 12.072708 9.697350 8.585147 8.354903 28 C 12.902897 12.175624 9.859317 8.844170 8.507568 29 C 11.977558 11.100233 8.855145 7.920850 7.522626 30 C 10.613632 9.797185 7.528486 6.552868 6.197494 31 C 14.299354 13.510932 11.215772 10.236603 9.862955 32 H 1.080589 3.137197 4.464567 4.892096 5.500281 33 H 3.150964 1.079889 2.879938 4.054627 4.431485 34 H 5.195464 5.483864 4.174847 2.766726 2.218490 35 H 7.452653 6.918519 6.345357 5.378025 3.813725 36 H 5.973170 4.902597 2.750844 2.174911 2.208852 37 H 9.268208 9.315229 7.001959 5.728535 5.882085 38 H 11.217597 11.003681 8.618659 7.404146 7.349980 39 H 13.432580 13.013951 10.621391 9.482136 9.287124 40 H 12.407874 11.373678 9.223783 8.393310 7.924250 41 H 9.942432 8.981332 6.797560 5.919199 5.502544 42 H 4.148715 2.668300 1.085132 2.174787 2.907815 43 H 3.892974 3.180755 1.092709 2.117050 3.557990 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411876 1.446120 0.000000 19 C 2.772644 2.378497 1.349031 0.000000 20 C 2.436816 2.723919 2.345356 1.333469 0.000000 21 C 2.638989 3.743037 4.083670 3.662318 2.647692 22 C 3.118498 4.179496 4.711675 4.634066 3.879970 23 C 4.785096 5.670683 6.420037 6.697610 6.157697 24 C 4.861929 5.630218 6.080714 6.236826 5.774343 25 C 6.107139 6.701653 6.966619 7.141378 6.828165 26 C 7.154784 7.721328 8.096249 8.395765 8.118050 27 C 8.359763 8.825038 9.067439 9.361516 9.174369 28 C 8.657920 9.038328 9.058845 9.245243 9.130362 29 C 7.822421 8.191510 8.070617 8.128160 8.011256 30 C 6.521039 6.991195 6.966806 7.000801 6.782277 31 C 10.017384 10.326095 10.263287 10.451503 10.405922 32 H 5.663529 6.312490 7.000454 6.629571 5.798405 33 H 5.513530 6.102882 5.985984 4.898896 3.914077 34 H 1.081342 2.108008 3.394880 3.853820 3.427202 35 H 3.307634 2.181819 1.088659 2.160210 3.324108 36 H 3.477833 4.397213 4.403811 3.725948 2.718605 37 H 5.620950 6.456379 7.292870 7.671611 7.171153 38 H 7.189837 7.816952 8.373371 8.753900 8.426080 39 H 9.206825 9.664277 9.977388 10.338804 10.161096 40 H 8.326529 8.617549 8.320019 8.282471 8.231957 41 H 5.995551 6.455137 6.287857 6.172261 5.937206 42 H 4.304683 5.236432 5.258281 4.251745 2.951545 43 H 4.680524 5.870302 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615456 2.219634 1.365237 0.000000 25 C 4.864293 3.588323 2.539039 1.474582 0.000000 26 C 6.102828 4.727181 3.023613 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269106 2.794645 29 C 6.478542 5.512641 4.953626 3.762260 2.420059 30 C 5.120045 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331460 7.342477 9.050907 9.478811 10.911662 33 H 5.010649 6.458455 8.786978 8.609231 9.786003 34 H 2.952328 3.073059 4.321934 4.696880 6.031570 35 H 4.930404 5.374485 6.848288 6.425991 7.132700 36 H 1.084756 2.125580 4.475312 3.907885 4.939799 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629253 3.402385 41 H 4.457907 3.726151 4.039144 2.673909 2.143539 42 H 2.759940 4.148495 6.475200 6.207032 7.351443 43 H 3.058114 4.073785 6.035792 6.087843 7.361704 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717609 32 H 11.926122 13.247658 13.643680 12.776301 11.401884 33 H 11.074098 12.194444 12.175024 11.023310 9.775565 34 H 6.936864 8.213841 8.682482 7.986659 6.666533 35 H 8.197702 9.056122 8.980423 8.024368 7.046538 36 H 6.270710 7.329767 7.304833 6.205638 4.916478 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631940 9.740293 9.747639 8.640817 7.374784 43 H 8.487826 9.693703 9.917504 8.980629 7.666728 31 32 33 34 35 31 C 0.000000 32 H 15.054347 0.000000 33 H 13.461814 4.166409 0.000000 34 H 10.072766 5.610055 6.085711 0.000000 35 H 10.099210 8.022435 6.978595 4.187793 0.000000 36 H 8.618904 6.900818 4.882186 3.961371 5.185150 37 H 6.628382 9.737056 9.759607 5.032186 7.665968 38 H 4.579107 11.772859 11.295697 6.812299 8.525505 39 H 2.673611 14.052490 13.176713 8.981300 9.941003 40 H 2.673770 13.255155 11.196338 8.609978 8.218305 41 H 4.593538 10.782906 8.885324 6.287653 6.417478 42 H 11.050177 5.198669 2.576494 4.789660 6.249065 43 H 11.272955 4.796780 3.545913 4.768875 7.314007 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634073 2.243046 0.000000 39 H 8.333343 4.693583 2.450806 0.000000 40 H 6.514238 6.336645 4.950920 4.297964 0.000000 41 H 4.097762 4.789958 4.289936 4.949507 2.475359 42 H 2.495236 7.476682 8.882294 10.717222 8.887317 43 H 3.194522 6.906374 8.551587 10.578276 9.394830 41 42 43 41 H 0.000000 42 H 6.536294 0.000000 43 H 7.010376 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202178 0.0637650 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4142932185 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000024 0.000011 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1486. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3426 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 108. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1998 1914. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000963 0.000000033 -0.000000512 2 9 0.000000756 0.000001959 -0.000000392 3 9 0.000001267 -0.000000145 0.000000729 4 8 -0.000000433 -0.000000027 -0.000000266 5 1 -0.000000410 0.000000089 -0.000000204 6 7 0.000000878 -0.000000101 0.000000374 7 7 0.000000040 -0.000000008 0.000000173 8 7 0.000000433 -0.000000529 0.000000339 9 7 -0.000000378 -0.000000225 -0.000000027 10 7 -0.000000683 -0.000000581 -0.000000161 11 6 0.000000343 0.000000123 0.000000202 12 6 0.000000884 -0.000000514 0.000000661 13 6 0.000000269 -0.000000653 0.000000286 14 6 0.000000159 -0.000000311 0.000000134 15 6 0.000000578 0.000000523 0.000000118 16 6 0.000000291 0.000000865 -0.000000221 17 6 0.000000563 0.000001525 -0.000000289 18 6 0.000001386 0.000001086 0.000000162 19 6 0.000001606 0.000000794 0.000000429 20 6 0.000001017 0.000000327 0.000000273 21 6 0.000000109 -0.000000252 0.000000154 22 6 -0.000000295 -0.000000181 -0.000000012 23 6 -0.000001113 0.000000067 -0.000000541 24 6 -0.000000711 -0.000000112 -0.000000338 25 6 -0.000000710 -0.000000224 -0.000000247 26 6 -0.000001141 -0.000000126 -0.000000516 27 6 -0.000001185 -0.000000313 -0.000000505 28 6 -0.000000681 -0.000000422 -0.000000230 29 6 -0.000000193 -0.000000463 0.000000020 30 6 -0.000000248 -0.000000447 0.000000032 31 6 -0.000000687 -0.000000431 0.000000111 32 1 0.000000160 0.000000339 -0.000000047 33 1 0.000001281 -0.000000654 0.000000840 34 1 -0.000000116 0.000000884 -0.000000391 35 1 0.000001521 0.000001580 0.000000078 36 1 0.000000348 -0.000000529 0.000000400 37 1 -0.000001560 0.000000170 -0.000000828 38 1 -0.000001538 0.000000037 -0.000000731 39 1 -0.000001530 -0.000000129 -0.000000650 40 1 0.000000124 -0.000000643 0.000000340 41 1 0.000000107 -0.000000506 0.000000259 42 1 0.000000604 -0.000000851 0.000000635 43 1 -0.000000150 -0.000001023 0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001959 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000354 RMS 0.000000072 Search for a local minimum. Step number 79 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 79 DE= -2.05D-11 DEPred=-4.67D-12 R= 4.38D+00 Trust test= 4.38D+00 RLast= 5.43D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00049 0.00154 0.00221 0.00369 0.00923 Eigenvalues --- 0.01200 0.01525 0.01561 0.01584 0.01823 Eigenvalues --- 0.01865 0.01947 0.02001 0.02009 0.02112 Eigenvalues --- 0.02127 0.02151 0.02171 0.02189 0.02217 Eigenvalues --- 0.02228 0.02235 0.02252 0.02303 0.02413 Eigenvalues --- 0.02451 0.02532 0.02579 0.02637 0.02728 Eigenvalues --- 0.02830 0.03691 0.04192 0.05333 0.05621 Eigenvalues --- 0.05810 0.05881 0.06591 0.06708 0.07516 Eigenvalues --- 0.07612 0.08532 0.09207 0.10139 0.12468 Eigenvalues --- 0.13248 0.14469 0.15602 0.15889 0.15945 Eigenvalues --- 0.15995 0.16002 0.16009 0.16020 0.16130 Eigenvalues --- 0.16544 0.17823 0.19721 0.20653 0.21304 Eigenvalues --- 0.21988 0.22414 0.22901 0.23040 0.23948 Eigenvalues --- 0.24186 0.24314 0.24421 0.24672 0.25000 Eigenvalues --- 0.25206 0.25865 0.26194 0.27200 0.28164 Eigenvalues --- 0.29486 0.29747 0.30801 0.31864 0.32440 Eigenvalues --- 0.33163 0.34252 0.34471 0.35022 0.35110 Eigenvalues --- 0.35291 0.35350 0.35407 0.35470 0.35490 Eigenvalues --- 0.35521 0.35605 0.35744 0.35808 0.35931 Eigenvalues --- 0.36007 0.36185 0.36814 0.40339 0.42166 Eigenvalues --- 0.42762 0.43663 0.43964 0.46043 0.46467 Eigenvalues --- 0.46919 0.48096 0.48324 0.49653 0.49729 Eigenvalues --- 0.51218 0.51556 0.51965 0.52993 0.53787 Eigenvalues --- 0.54640 0.56438 0.57165 0.59079 0.60537 Eigenvalues --- 0.64965 0.67315 1.34266 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.08052480D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.88841881D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00016687 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 3.29530 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.24082 -0.00000 0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 -0.00000 0.00000 0.00000 0.00000 2.54103 R4 2.55793 -0.00000 0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 -0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 -0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 -0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96314 0.00000 0.00000 -0.00000 -0.00000 2.96314 R22 2.77290 0.00000 0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 -0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98651 -0.00000 0.00000 0.00001 0.00001 2.98652 R26 2.54025 0.00000 0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 -0.00000 0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 -0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 0.00000 0.00000 0.00000 0.00000 2.05727 R31 2.51989 -0.00000 0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 -0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64280 0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 0.00000 0.00000 2.70926 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 -0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79617 -0.00000 0.00000 0.00000 0.00000 1.79617 A5 1.90787 0.00000 0.00000 0.00000 0.00000 1.90787 A6 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 -0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99788 0.00000 0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 -0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 -0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 -0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93104 -0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88966 0.00000 0.00000 -0.00000 -0.00000 1.88966 A17 1.90191 0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96153 0.00000 0.00000 -0.00000 -0.00000 1.96153 A19 1.87388 -0.00000 0.00000 0.00000 0.00000 1.87388 A20 1.90505 -0.00000 0.00000 -0.00000 -0.00000 1.90505 A21 1.97115 -0.00000 0.00000 -0.00000 -0.00000 1.97115 A22 2.00502 0.00000 0.00000 0.00000 0.00000 2.00502 A23 2.00656 -0.00000 0.00000 0.00000 0.00000 2.00656 A24 2.12703 0.00000 0.00000 -0.00000 -0.00000 2.12703 A25 2.10828 0.00000 0.00000 -0.00000 -0.00000 2.10827 A26 2.03169 -0.00000 0.00000 0.00000 0.00000 2.03169 A27 2.15129 0.00000 0.00000 0.00001 0.00001 2.15130 A28 1.94695 -0.00000 0.00000 0.00000 0.00000 1.94695 A29 2.08076 -0.00000 0.00000 -0.00001 -0.00001 2.08075 A30 2.10293 0.00000 0.00000 0.00000 0.00000 2.10293 A31 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A32 2.08294 0.00000 0.00000 -0.00000 -0.00000 2.08293 A33 2.09989 0.00000 0.00000 0.00000 0.00000 2.09990 A34 2.10749 -0.00000 0.00000 -0.00000 -0.00000 2.10749 A35 2.07241 0.00000 0.00000 0.00000 0.00000 2.07241 A36 2.08697 -0.00000 0.00000 -0.00000 -0.00000 2.08697 A37 2.03479 0.00000 0.00000 0.00000 0.00000 2.03479 A38 2.06154 -0.00000 0.00000 0.00000 0.00000 2.06154 A39 2.17201 -0.00000 0.00000 -0.00000 -0.00000 2.17201 A40 2.12804 -0.00000 0.00000 -0.00000 -0.00000 2.12804 A41 2.05346 -0.00000 0.00000 0.00000 0.00000 2.05346 A42 2.11350 0.00000 0.00000 0.00000 0.00000 2.11350 A43 2.10873 0.00000 0.00000 -0.00000 -0.00000 2.10873 A44 2.18930 -0.00000 0.00000 0.00000 0.00000 2.18930 A45 2.02629 0.00000 0.00000 0.00000 0.00000 2.02629 A46 2.14644 0.00000 0.00000 -0.00001 -0.00001 2.14643 A47 1.92981 -0.00000 0.00000 -0.00000 -0.00000 1.92981 A48 1.94080 0.00000 0.00000 0.00001 0.00001 1.94081 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19489 -0.00000 0.00000 -0.00000 -0.00000 2.19489 A51 2.09906 0.00000 0.00000 0.00000 0.00000 2.09906 A52 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A53 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A54 2.24915 -0.00000 0.00000 -0.00000 -0.00000 2.24915 A55 1.99344 0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 A57 2.21202 -0.00000 0.00000 0.00000 0.00000 2.21202 A58 2.12018 -0.00000 0.00000 0.00000 0.00000 2.12018 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07434 0.00000 0.00000 -0.00000 -0.00000 2.07434 A61 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A62 2.10157 -0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 -0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 0.00000 0.00000 -0.00000 -0.00000 2.09876 A66 2.09413 -0.00000 0.00000 0.00000 0.00000 2.09413 A67 2.09400 -0.00000 0.00000 -0.00000 -0.00000 2.09400 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09528 0.00000 0.00000 -0.00000 -0.00000 2.09528 A70 2.09017 -0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A72 2.09932 0.00000 0.00000 -0.00000 -0.00000 2.09932 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 0.00000 0.00000 0.00000 2.07646 A75 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A76 3.14156 0.00000 0.00000 -0.00001 -0.00001 3.14155 A77 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00920 -0.00000 0.00000 -0.00001 -0.00001 0.00919 D2 3.12517 0.00000 0.00000 -0.00002 -0.00002 3.12515 D3 -0.00783 0.00000 0.00000 0.00000 0.00000 -0.00782 D4 3.14006 -0.00000 0.00000 -0.00002 -0.00002 3.14004 D5 -0.81324 0.00000 0.00000 0.00001 0.00001 -0.81323 D6 1.73350 -0.00000 0.00000 0.00001 0.00001 1.73351 D7 2.95449 -0.00000 0.00000 0.00001 0.00001 2.95451 D8 -0.00820 -0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13399 -0.00000 0.00000 0.00000 0.00000 3.13399 D10 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D11 -3.13188 0.00000 0.00000 0.00001 0.00001 -3.13188 D12 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D13 3.12650 -0.00000 0.00000 0.00001 0.00001 3.12650 D14 0.00525 0.00000 0.00000 0.00000 0.00000 0.00525 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00505 0.00000 0.00000 0.00000 0.00000 -0.00505 D17 3.13461 0.00000 0.00000 -0.00000 -0.00000 3.13460 D18 -3.12953 0.00000 0.00000 -0.00001 -0.00001 -3.12954 D19 0.01013 0.00000 0.00000 -0.00002 -0.00002 0.01012 D20 -0.87099 0.00000 0.00000 -0.00000 -0.00000 -0.87099 D21 -3.02768 0.00000 0.00000 -0.00000 -0.00000 -3.02768 D22 1.18541 0.00000 0.00000 0.00000 0.00000 1.18541 D23 2.25195 0.00000 0.00000 0.00001 0.00001 2.25196 D24 0.09526 0.00000 0.00000 0.00001 0.00001 0.09527 D25 -1.97484 -0.00000 0.00000 0.00001 0.00001 -1.97483 D26 -0.00786 -0.00000 0.00000 0.00001 0.00001 -0.00786 D27 -3.12538 -0.00000 0.00000 0.00001 0.00001 -3.12536 D28 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00162 D29 -3.14061 0.00000 0.00000 0.00001 0.00001 -3.14060 D30 1.15002 0.00000 0.00000 0.00000 0.00000 1.15002 D31 -1.34979 0.00000 0.00000 0.00000 0.00000 -1.34979 D32 -2.65835 0.00000 0.00000 -0.00000 -0.00000 -2.65835 D33 -3.01850 -0.00000 0.00000 -0.00000 -0.00000 -3.01850 D34 0.76487 0.00000 0.00000 -0.00000 -0.00000 0.76487 D35 -0.54369 0.00000 0.00000 -0.00000 -0.00000 -0.54369 D36 -0.92345 0.00000 0.00000 -0.00000 -0.00000 -0.92345 D37 2.85992 0.00000 0.00000 -0.00000 -0.00000 2.85992 D38 1.55136 0.00000 0.00000 -0.00000 -0.00000 1.55136 D39 -0.03814 0.00000 0.00000 0.00002 0.00002 -0.03812 D40 -2.56369 0.00000 0.00000 0.00000 0.00000 -2.56368 D41 2.45032 -0.00000 0.00000 0.00002 0.00002 2.45034 D42 -0.07523 -0.00000 0.00000 0.00000 0.00000 -0.07522 D43 0.10053 0.00000 0.00000 -0.00002 -0.00002 0.10051 D44 2.67384 0.00000 0.00000 0.00000 0.00000 2.67384 D45 -2.36174 0.00000 0.00000 -0.00002 -0.00002 -2.36176 D46 0.21157 0.00000 0.00000 0.00000 0.00000 0.21158 D47 -2.85263 -0.00000 0.00000 -0.00002 -0.00002 -2.85265 D48 0.30340 0.00000 0.00000 -0.00001 -0.00001 0.30339 D49 -0.25728 -0.00000 0.00000 -0.00000 -0.00000 -0.25728 D50 2.89875 0.00000 0.00000 -0.00000 -0.00000 2.89875 D51 2.32185 -0.00000 0.00000 -0.00001 -0.00001 2.32184 D52 -0.80530 0.00000 0.00000 -0.00001 -0.00001 -0.80531 D53 0.03047 -0.00000 0.00000 0.00001 0.00001 0.03047 D54 3.04217 -0.00000 0.00000 0.00001 0.00001 3.04218 D55 -2.52105 -0.00000 0.00000 -0.00000 -0.00000 -2.52106 D56 0.49065 0.00000 0.00000 -0.00000 -0.00000 0.49065 D57 1.19109 0.00000 0.00000 0.00001 0.00001 1.19111 D58 -2.08039 0.00000 0.00000 0.00001 0.00001 -2.08038 D59 -0.21495 0.00000 0.00000 0.00000 0.00000 -0.21495 D60 -2.56676 0.00000 0.00000 0.00001 0.00001 -2.56675 D61 2.31333 0.00000 0.00000 -0.00001 -0.00001 2.31333 D62 -0.03847 0.00000 0.00000 -0.00000 -0.00000 -0.03847 D63 3.13312 0.00000 0.00000 0.00000 0.00000 3.13312 D64 -0.20402 0.00000 0.00000 0.00000 0.00000 -0.20402 D65 -0.02306 0.00000 0.00000 0.00000 0.00000 -0.02306 D66 2.92299 -0.00000 0.00000 -0.00000 -0.00000 2.92299 D67 -2.84908 -0.00000 0.00000 0.00000 0.00000 -2.84908 D68 0.46852 -0.00000 0.00000 -0.00000 -0.00000 0.46852 D69 0.48412 0.00000 0.00000 0.00000 0.00000 0.48412 D70 -2.48146 -0.00000 0.00000 0.00000 0.00000 -2.48146 D71 -0.25695 -0.00000 0.00000 -0.00001 -0.00001 -0.25696 D72 2.69625 0.00000 0.00000 -0.00000 -0.00000 2.69624 D73 2.76717 0.00000 0.00000 0.00001 0.00001 2.76717 D74 -0.24004 -0.00000 0.00000 0.00001 0.00001 -0.24004 D75 -0.09102 0.00000 0.00000 0.00011 0.00011 -0.09090 D76 3.02346 0.00000 0.00000 0.00010 0.00010 3.02357 D77 1.24800 0.00000 0.00000 0.00010 0.00010 1.24810 D78 -1.92071 0.00000 0.00000 0.00009 0.00009 -1.92062 D79 -2.68763 0.00000 0.00000 0.00009 0.00009 -2.68754 D80 0.42685 0.00000 0.00000 0.00008 0.00008 0.42693 D81 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D82 -3.13557 -0.00000 0.00000 -0.00001 -0.00001 -3.13559 D83 3.13995 0.00000 0.00000 0.00002 0.00002 3.13997 D84 -0.00095 -0.00000 0.00000 0.00001 0.00001 -0.00094 D85 3.14098 -0.00000 0.00000 0.00017 0.00017 3.14116 D86 -0.00062 0.00000 0.00000 0.00018 0.00018 -0.00044 D87 -0.00133 0.00000 0.00000 0.00019 0.00019 -0.00114 D88 3.14025 0.00000 0.00000 0.00019 0.00019 3.14044 D89 -3.14152 0.00000 0.00000 0.00001 0.00001 -3.14150 D90 0.00022 0.00000 0.00000 0.00002 0.00002 0.00025 D91 0.00009 0.00000 0.00000 0.00001 0.00001 0.00010 D92 -3.14136 -0.00000 0.00000 0.00002 0.00002 -3.14134 D93 -3.14143 -0.00000 0.00000 -0.00001 -0.00001 -3.14144 D94 0.00010 -0.00000 0.00000 -0.00001 -0.00001 0.00009 D95 0.00015 -0.00000 0.00000 -0.00001 -0.00001 0.00014 D96 -3.14151 0.00000 0.00000 -0.00001 -0.00001 -3.14151 D97 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14123 0.00000 0.00000 -0.00002 -0.00002 3.14121 D100 -0.00025 0.00000 0.00000 -0.00001 -0.00001 -0.00026 D101 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D103 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D104 0.00020 -0.00000 0.00000 -0.00001 -0.00001 0.00019 D105 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14158 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 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 0.000912 0.000006 NO RMS Displacement 0.000167 0.000004 NO Predicted change in Energy=-8.791871D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733359 5.276058 7.319237 2 9 0 -1.124133 7.878434 3.772009 3 9 0 3.834311 9.718484 3.961299 4 8 0 3.139141 5.677365 4.877584 5 1 0 3.376231 5.429693 3.957878 6 7 0 5.318314 7.406715 0.969439 7 7 0 4.494835 6.002079 2.518875 8 7 0 4.996949 7.113104 3.110023 9 7 0 2.017057 7.547497 8.471822 10 7 0 -0.448537 9.374339 15.437510 11 6 0 4.707885 6.228377 1.236972 12 6 0 5.478130 7.936485 2.169294 13 6 0 4.934116 7.259954 4.554876 14 6 0 3.530515 6.987204 5.059283 15 6 0 2.380900 8.044493 4.920609 16 6 0 1.044671 7.520273 4.566653 17 6 0 0.090966 8.347841 4.105605 18 6 0 0.283611 9.778353 4.193826 19 6 0 1.559086 10.217583 4.182656 20 6 0 2.589698 9.395847 4.384469 21 6 0 3.039780 7.615034 6.291413 22 6 0 2.290683 6.927811 7.363314 23 6 0 1.090306 5.482016 8.895682 24 6 0 1.333341 6.743615 9.357391 25 6 0 0.942632 7.293534 10.668623 26 6 0 0.246649 6.522432 11.606406 27 6 0 -0.113275 7.052161 12.832529 28 6 0 0.220910 8.374253 13.142730 29 6 0 0.915909 9.154845 12.215069 30 6 0 1.270706 8.614356 10.991054 31 6 0 -0.149584 8.927649 14.412348 32 1 0 4.412896 5.519325 0.476775 33 1 0 5.925072 8.892311 2.399079 34 1 0 0.837720 6.466710 4.695018 35 1 0 -0.579216 10.398618 4.430423 36 1 0 3.646895 8.420168 6.691248 37 1 0 0.580797 4.667146 9.387395 38 1 0 -0.020180 5.496159 11.383096 39 1 0 -0.652229 6.446709 13.551832 40 1 0 1.174745 10.179443 12.455765 41 1 0 1.808993 9.212631 10.267067 42 1 0 5.278891 8.256513 4.810829 43 1 0 5.595454 6.522380 5.015995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245994 0.000000 3 F 5.951882 5.292238 0.000000 4 O 2.845864 4.923668 4.201605 0.000000 5 H 3.744512 5.126808 4.313186 0.981536 0.000000 6 N 7.596811 7.041452 4.061745 4.797191 4.075668 7 N 5.585368 6.055068 4.040859 2.739864 1.910400 8 N 5.634114 6.204160 2.977314 2.938889 2.485852 9 N 2.562883 5.662581 5.325450 4.204166 5.167992 10 N 9.352162 11.780410 12.254168 11.749514 12.726784 11 C 6.837299 6.569744 4.512863 4.002327 3.132814 12 C 6.900949 6.794258 3.014787 4.231942 3.728407 13 C 4.671443 6.139852 2.757948 2.414677 2.476543 14 C 3.356365 4.910917 2.959350 1.379082 1.913828 15 C 3.719806 3.692169 2.415560 2.485975 2.958837 16 C 3.617667 2.337402 3.602870 2.807096 3.190189 17 C 4.739276 1.344654 3.989000 4.125380 4.396633 18 C 5.669270 2.401950 3.558810 5.043776 5.341424 19 C 5.855526 3.583282 2.339818 4.857271 5.126055 20 C 5.130190 4.058348 1.353599 3.791063 4.065833 21 C 2.869489 4.873905 3.238088 2.400697 3.214701 22 C 1.743800 5.046001 4.663084 2.909012 3.875534 23 C 1.714968 6.074421 7.058708 4.514532 5.441517 24 C 2.543189 6.206728 6.650000 4.946360 5.920687 25 C 3.989216 7.223358 7.696128 6.400999 7.377696 26 C 4.705695 8.068181 9.029602 7.372767 8.335966 27 C 6.079555 9.154102 10.069332 8.703415 9.673081 28 C 6.767525 9.479736 9.958027 9.170710 10.148301 29 C 6.299395 8.779308 8.772655 8.418688 9.386754 30 C 4.984026 7.641429 7.563638 7.035018 8.002554 31 C 8.197061 10.736265 11.212549 10.596782 11.574239 32 H 7.352441 6.861680 5.487222 4.584163 3.633289 33 H 7.406463 7.252873 2.737585 4.923441 4.573419 34 H 3.017673 2.587234 4.482403 2.439863 2.839510 35 H 6.319326 2.661159 4.490199 6.026306 6.368601 36 H 3.733821 5.619443 3.028757 3.327184 4.060481 37 H 2.444678 6.689672 8.095918 5.282430 6.154315 38 H 4.431512 8.051248 9.368469 7.234351 8.165408 39 H 6.775448 9.895325 11.082052 9.497840 10.454988 40 H 7.123142 9.272922 8.913009 9.030857 9.981020 41 H 4.918539 7.250454 6.642327 6.581332 7.521484 42 H 5.267449 6.497754 2.223932 3.351864 3.512628 43 H 4.666264 6.967010 3.798564 2.601285 2.690451 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197797 6.630632 6.149581 0.000000 10 N 15.698828 14.237282 13.665044 7.611656 0.000000 11 C 1.353764 1.319043 2.091559 7.830944 15.431819 12 C 1.321306 2.197954 1.339576 7.200847 14.602684 13 C 3.608949 2.433212 1.453655 4.892277 12.323769 14 C 4.483195 2.890339 2.442518 3.774905 11.368327 15 C 4.964566 3.795853 3.315030 3.604233 10.971755 16 C 5.587206 4.289748 4.231791 4.024502 11.128466 17 C 6.168179 5.235873 5.156009 4.838824 11.391085 18 C 6.431919 5.899162 5.522114 5.126675 11.274736 19 C 5.688369 5.399747 4.754707 5.073070 11.463566 20 C 4.802544 4.315976 3.553869 4.522253 11.463029 21 C 5.792972 4.353257 3.768778 2.409296 9.945582 22 C 7.090666 5.402208 5.044670 1.299105 8.870258 23 C 9.187266 7.247410 7.169112 2.303201 7.766191 24 C 9.310073 7.570351 7.251769 1.377652 6.860295 25 C 10.641126 8.983562 8.579188 2.458621 5.385850 26 C 11.817309 10.044952 9.752064 3.743089 4.826388 27 C 13.052233 11.344991 10.983863 4.878467 3.505829 28 C 13.232864 11.694441 11.182856 5.072185 2.591205 29 C 12.202513 10.805777 10.184569 4.219952 3.506282 30 C 10.875399 9.433812 8.845863 2.835799 4.827457 31 C 14.591880 13.099018 12.550774 6.472171 1.157524 32 H 2.150521 2.099985 3.132930 8.589197 16.196242 33 H 2.149191 3.226975 2.128950 7.345700 14.520878 34 H 5.902481 4.280884 4.497691 4.101607 11.203120 35 H 7.463964 6.980656 6.605428 5.585913 11.055414 36 H 6.046472 4.896412 4.044284 2.566783 9.704644 37 H 10.040483 8.017376 8.055465 3.346272 7.734409 38 H 11.857234 9.960710 9.809681 4.102906 5.626903 39 H 13.960144 12.182615 11.890697 5.843229 3.488308 40 H 12.521697 11.278970 10.552468 4.848550 3.489131 41 H 10.100622 8.806581 8.111372 2.457411 5.644118 42 H 3.934462 3.309120 2.068723 4.954305 12.123502 43 H 4.151322 2.778072 2.083241 5.079225 12.380285 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481928 2.538632 0.000000 14 C 4.070882 3.611977 1.516218 0.000000 15 C 4.720415 4.144181 2.695955 1.568025 0.000000 16 C 5.116142 5.057284 3.898164 2.589645 1.478377 17 C 5.834135 5.739343 4.984119 3.819860 2.449500 18 C 6.396837 5.871477 5.300933 4.368284 2.816577 19 C 5.874160 4.961446 4.502993 3.884631 2.437679 20 C 4.942299 3.921706 3.176063 2.672466 1.468742 21 C 5.500251 4.800078 2.594253 1.467356 1.580399 22 C 6.623000 6.176981 3.871095 2.617111 2.687364 23 C 8.502927 8.397721 6.064531 4.789381 4.902359 24 C 8.808758 8.382778 6.024644 4.833285 4.740748 25 C 10.211157 9.655192 7.301436 6.185117 5.972622 26 C 11.292220 10.882418 8.499432 7.339251 7.181334 27 C 12.584878 12.072715 9.697364 8.585149 8.354885 28 C 12.902899 12.175645 9.859372 8.844180 8.507501 29 C 11.977558 11.100264 8.855233 7.920865 7.522514 30 C 10.613633 9.797213 7.528569 6.552882 6.197384 31 C 14.299356 13.510956 11.215835 10.236614 9.862880 32 H 1.080589 3.137197 4.464569 4.892100 5.500286 33 H 3.150965 1.079889 2.879938 4.054629 4.431486 34 H 5.195485 5.483879 4.174846 2.766721 2.218489 35 H 7.452683 6.918544 6.345356 5.378020 3.813722 36 H 5.973170 4.902595 2.750839 2.174911 2.208854 37 H 9.268209 9.315226 7.001948 5.728530 5.882093 38 H 11.217601 11.003670 8.618620 7.404138 7.350029 39 H 13.432582 13.013951 10.621385 9.482134 9.287130 40 H 12.407873 11.373719 9.223900 8.393330 7.924102 41 H 9.942432 8.981372 6.797681 5.919221 5.502384 42 H 4.148715 2.668300 1.085132 2.174786 2.907810 43 H 3.892972 3.180750 1.092709 2.117052 3.557989 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411874 1.446119 0.000000 19 C 2.772645 2.378497 1.349031 0.000000 20 C 2.436817 2.723921 2.345355 1.333469 0.000000 21 C 2.638984 3.743029 4.083661 3.662319 2.647698 22 C 3.118472 4.179463 4.711643 4.634051 3.879966 23 C 4.785088 5.670668 6.420025 6.697609 6.157702 24 C 4.861861 5.630123 6.080622 6.236770 5.774316 25 C 6.107033 6.701500 6.966464 7.141278 6.828114 26 C 7.154764 7.721293 8.096216 8.395754 8.118051 27 C 8.359706 8.824948 9.067350 9.361464 9.174348 28 C 8.657769 9.038098 9.058604 9.245081 9.130277 29 C 7.822191 8.191165 8.070247 8.127899 8.011114 30 C 6.520815 6.990867 6.966459 7.000556 6.782141 31 C 10.017218 10.325840 10.263018 10.451319 10.405826 32 H 5.663553 6.312526 7.000485 6.629586 5.798409 33 H 5.513544 6.102907 5.986006 4.898911 3.914082 34 H 1.081343 2.108009 3.394880 3.853821 3.427202 35 H 3.307634 2.181820 1.088659 2.160208 3.324106 36 H 3.477827 4.397205 4.403801 3.725947 2.718611 37 H 5.620949 6.456373 7.292867 7.671617 7.171162 38 H 7.189913 7.817053 8.373474 8.753986 8.426139 39 H 9.206816 9.664256 9.977370 10.338804 10.161105 40 H 8.326235 8.617106 8.319533 8.282120 8.231764 41 H 5.995247 6.454695 6.287375 6.171907 5.937005 42 H 4.304682 5.236435 5.258281 4.251747 2.951547 43 H 4.680526 5.870307 6.284345 5.535454 4.205973 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890043 2.424743 0.000000 24 C 3.615457 2.219634 1.365237 0.000000 25 C 4.864294 3.588323 2.539040 1.474582 0.000000 26 C 6.102828 4.727180 3.023614 2.507566 1.399438 27 C 7.283185 5.975516 4.405988 3.776835 2.419854 28 C 7.447348 6.306966 5.211363 4.269107 2.794646 29 C 6.478545 5.512641 4.953626 3.762260 2.420059 30 C 5.120048 4.128594 3.772887 2.484441 1.398629 31 C 8.822958 7.722897 6.621428 5.702776 4.228327 32 H 6.331466 7.342482 9.050912 9.478813 10.911660 33 H 5.010649 6.458457 8.786975 8.609238 9.786018 34 H 2.952320 3.073031 4.321921 4.696811 6.031467 35 H 4.930392 5.374447 6.848272 6.425880 7.132511 36 H 1.084756 2.125586 4.475312 3.907900 4.939823 37 H 4.931708 3.482990 1.079534 2.208833 2.944551 38 H 6.306998 4.852666 2.724079 2.737087 2.160564 39 H 8.228584 6.869494 5.064266 4.650159 3.401998 40 H 6.932084 6.144224 5.894670 4.629253 3.402385 41 H 4.457912 3.726152 4.039145 2.673910 2.143539 42 H 2.759935 4.148496 6.475192 6.207049 7.351477 43 H 3.058112 4.073793 6.035784 6.087879 7.361768 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783518 2.421107 1.397463 0.000000 30 C 2.409044 2.783323 2.406124 1.384277 0.000000 31 C 3.716905 2.452469 1.433681 2.452535 3.717611 32 H 11.926127 13.247660 13.643672 12.776285 11.401870 33 H 11.074099 12.194452 12.175052 11.023352 9.775603 34 H 6.936840 8.213783 8.682339 7.986448 6.666328 35 H 8.197658 9.056007 8.980120 8.023907 7.046111 36 H 6.270714 7.329780 7.304869 6.205694 4.916535 37 H 2.911657 4.247232 5.289112 5.314835 4.316035 38 H 1.083652 2.128535 3.381991 3.867094 3.397533 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867363 3.403063 2.154166 1.083850 2.145713 41 H 3.387021 3.865791 3.390328 2.143747 1.082517 42 H 8.631938 9.740308 9.747698 8.640913 7.374875 43 H 8.487828 9.693733 9.917610 8.980795 7.666886 31 32 33 34 35 31 C 0.000000 32 H 15.054338 0.000000 33 H 13.461846 4.166409 0.000000 34 H 10.072611 5.610080 6.085723 0.000000 35 H 10.098869 8.022470 6.978616 4.187795 0.000000 36 H 8.618943 6.900820 4.882184 3.961363 5.185134 37 H 6.628385 9.737061 9.759603 5.032181 7.665962 38 H 4.579108 11.772873 11.295682 6.812367 8.525625 39 H 2.673613 14.052496 13.176712 8.981286 9.940977 40 H 2.673770 13.255132 11.196395 8.609713 8.217696 41 H 4.593538 10.782887 8.885378 6.287383 6.416893 42 H 11.050245 5.198671 2.576495 4.789657 6.249060 43 H 11.273075 4.796779 3.545909 4.768874 7.314005 36 37 38 39 40 36 H 0.000000 37 H 5.545750 0.000000 38 H 6.634057 2.243047 0.000000 39 H 8.333344 4.693584 2.450805 0.000000 40 H 6.514310 6.336645 4.950920 4.297964 0.000000 41 H 4.097849 4.789960 4.289937 4.949507 2.475358 42 H 2.495229 7.476670 8.882252 10.717216 8.887448 43 H 3.194519 6.906360 8.551518 10.578269 9.395050 41 42 43 41 H 0.000000 42 H 6.536428 0.000000 43 H 7.010599 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202220 0.0637658 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4169904710 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000058 0.000068 -0.000040 Rot= 1.000000 -0.000001 0.000002 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 319. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2328 1822. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3197. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2136 1795. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 A.U. after 5 cycles NFock= 5 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 -0.000000859 0.000000355 -0.000000503 2 9 0.000000922 0.000002247 -0.000000385 3 9 0.000001361 -0.000000460 0.000000652 4 8 -0.000000272 0.000000052 -0.000000119 5 1 -0.000000584 0.000000032 -0.000000485 6 7 0.000000825 -0.000000282 0.000001219 7 7 -0.000000306 -0.000000349 0.000000625 8 7 0.000000711 -0.000000978 0.000000608 9 7 0.000000141 -0.000000025 0.000000133 10 7 -0.000001289 0.000000895 0.000002781 11 6 0.000000896 0.000000852 -0.000000340 12 6 0.000000465 0.000000084 -0.000000590 13 6 0.000000554 -0.000000590 0.000000103 14 6 0.000000804 -0.000000567 0.000000413 15 6 0.000000073 0.000000714 0.000000777 16 6 0.000000655 0.000000566 -0.000000368 17 6 0.000000339 0.000000956 -0.000000239 18 6 0.000001120 0.000001854 -0.000000198 19 6 0.000001694 0.000000677 0.000000652 20 6 0.000001358 -0.000000140 0.000000535 21 6 -0.000000544 0.000000476 -0.000001057 22 6 -0.000000223 -0.000000519 -0.000000033 23 6 -0.000001571 -0.000000363 -0.000000370 24 6 -0.000000711 -0.000000280 -0.000000480 25 6 -0.000000782 -0.000000460 -0.000000343 26 6 -0.000001441 -0.000000338 -0.000000013 27 6 -0.000001270 -0.000000625 -0.000000571 28 6 -0.000000366 0.000000256 -0.000000151 29 6 -0.000000198 -0.000000742 -0.000000033 30 6 -0.000000130 0.000000422 0.000000353 31 6 -0.000000134 -0.000002452 -0.000003336 32 1 0.000000135 0.000000190 0.000000229 33 1 0.000001400 -0.000000810 0.000000919 34 1 -0.000000109 0.000001179 -0.000000362 35 1 0.000001372 0.000001351 0.000000087 36 1 0.000000192 -0.000000669 0.000000516 37 1 -0.000001551 0.000000325 -0.000000817 38 1 -0.000001534 0.000000211 -0.000000723 39 1 -0.000001523 -0.000000092 -0.000000716 40 1 0.000000195 -0.000000653 0.000000319 41 1 0.000000075 -0.000000624 0.000000340 42 1 0.000000603 -0.000000827 0.000000578 43 1 -0.000000493 -0.000000851 0.000000394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003336 RMS 0.000000855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003265 RMS 0.000000282 Search for a local minimum. Step number 80 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 80 DE= 6.37D-11 DEPred=-8.79D-11 R=-7.24D-01 Trust test=-7.24D-01 RLast= 4.45D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00063 0.00160 0.00221 0.00341 0.00927 Eigenvalues --- 0.01185 0.01538 0.01562 0.01586 0.01825 Eigenvalues --- 0.01868 0.01965 0.01970 0.02020 0.02110 Eigenvalues --- 0.02127 0.02151 0.02171 0.02186 0.02217 Eigenvalues --- 0.02225 0.02235 0.02252 0.02292 0.02430 Eigenvalues --- 0.02458 0.02533 0.02585 0.02615 0.02702 Eigenvalues --- 0.02812 0.03662 0.04096 0.05322 0.05616 Eigenvalues --- 0.05779 0.05914 0.06564 0.06721 0.07534 Eigenvalues --- 0.07775 0.08554 0.09191 0.10154 0.12487 Eigenvalues --- 0.13077 0.14475 0.15647 0.15889 0.15945 Eigenvalues --- 0.15994 0.15998 0.16009 0.16021 0.16140 Eigenvalues --- 0.16619 0.17682 0.19717 0.20554 0.21306 Eigenvalues --- 0.21990 0.22370 0.22905 0.23046 0.23971 Eigenvalues --- 0.24168 0.24304 0.24441 0.24649 0.24992 Eigenvalues --- 0.25195 0.25894 0.26277 0.27131 0.28229 Eigenvalues --- 0.29449 0.29859 0.30839 0.31929 0.32412 Eigenvalues --- 0.33191 0.34224 0.34458 0.35020 0.35109 Eigenvalues --- 0.35298 0.35355 0.35401 0.35465 0.35488 Eigenvalues --- 0.35522 0.35607 0.35740 0.35815 0.35958 Eigenvalues --- 0.36003 0.36191 0.36824 0.40282 0.42144 Eigenvalues --- 0.42761 0.43908 0.44182 0.46043 0.46476 Eigenvalues --- 0.46932 0.48147 0.48305 0.49543 0.49843 Eigenvalues --- 0.51235 0.51694 0.51947 0.53029 0.53874 Eigenvalues --- 0.54597 0.56451 0.57321 0.59157 0.60660 Eigenvalues --- 0.64975 0.67653 1.34309 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-4.23910270D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43889 0.56111 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009063 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 -0.00000 -0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 -0.00000 0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 0.00000 -0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 -0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 -0.00000 -0.00000 0.00000 -0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05060 0.00000 -0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96314 -0.00000 0.00000 0.00000 0.00001 2.96314 R22 2.77290 0.00000 0.00000 -0.00000 0.00000 2.77290 R23 2.79373 -0.00000 -0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 -0.00000 -0.00000 -0.00000 -0.00000 2.77552 R25 2.98652 -0.00000 -0.00000 -0.00000 -0.00001 2.98652 R26 2.54025 0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 0.00000 0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 0.00000 -0.00000 0.00000 0.00000 2.54930 R30 2.05727 -0.00000 -0.00000 0.00000 -0.00000 2.05727 R31 2.51989 0.00000 0.00000 0.00000 0.00000 2.51989 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57993 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 -0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 -0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 -0.00000 -0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 -0.00000 -0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79617 -0.00000 -0.00000 -0.00000 -0.00000 1.79617 A5 1.90787 0.00000 -0.00000 -0.00000 -0.00000 1.90787 A6 2.09492 -0.00000 -0.00000 0.00000 0.00000 2.09492 A7 2.28028 0.00000 -0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 -0.00000 -0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 0.00000 0.00000 0.00000 0.00000 1.99788 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 -0.00000 0.00000 -0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 -0.00000 -0.00000 -0.00000 -0.00000 1.93104 A16 1.88966 0.00000 0.00000 0.00000 0.00000 1.88966 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90191 A18 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A19 1.87388 -0.00000 -0.00000 -0.00000 -0.00000 1.87388 A20 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A21 1.97115 0.00000 0.00000 -0.00000 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0.00023 D91 0.00010 0.00000 -0.00001 0.00000 -0.00000 0.00009 D92 -3.14134 -0.00000 -0.00001 -0.00000 -0.00001 -3.14135 D93 -3.14144 0.00000 0.00001 -0.00000 0.00000 -3.14143 D94 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D95 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00015 D96 -3.14151 -0.00000 0.00000 -0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 -0.00000 0.00000 -0.00022 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14121 -0.00000 0.00001 0.00000 0.00001 3.14122 D100 -0.00026 0.00000 0.00001 -0.00000 0.00001 -0.00025 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14128 0.00000 0.00000 -0.00000 0.00000 -3.14128 D103 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D104 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00020 D105 0.00013 0.00000 -0.00000 0.00000 -0.00000 0.00012 D106 3.14158 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14152 0.00000 -0.00000 0.00000 -0.00000 3.14152 D108 -0.00022 0.00000 -0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000495 0.000006 NO RMS Displacement 0.000091 0.000004 NO Predicted change in Energy=-1.086329D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733304 5.276089 7.319223 2 9 0 -1.124129 7.878329 3.771895 3 9 0 3.834267 9.718494 3.961292 4 8 0 3.139166 5.677376 4.877609 5 1 0 3.376262 5.429701 3.957906 6 7 0 5.318340 7.406729 0.969468 7 7 0 4.494868 6.002096 2.518910 8 7 0 4.996964 7.113133 3.110052 9 7 0 2.017043 7.547513 8.471828 10 7 0 -0.448427 9.374308 15.437571 11 6 0 4.707926 6.228385 1.237007 12 6 0 5.478139 7.936513 2.169318 13 6 0 4.934111 7.259999 4.554903 14 6 0 3.530508 6.987226 5.059295 15 6 0 2.380867 8.044487 4.920590 16 6 0 1.044661 7.520231 4.566608 17 6 0 0.090950 8.347768 4.105515 18 6 0 0.283560 9.778287 4.193712 19 6 0 1.559025 10.217547 4.182574 20 6 0 2.589649 9.395836 4.384431 21 6 0 3.039737 7.615063 6.291406 22 6 0 2.290650 6.927834 7.363311 23 6 0 1.090263 5.482041 8.895675 24 6 0 1.333321 6.743632 9.357394 25 6 0 0.942634 7.293541 10.668637 26 6 0 0.246545 6.522476 11.606371 27 6 0 -0.113354 7.052193 12.832506 28 6 0 0.220965 8.374238 13.142768 29 6 0 0.916069 9.154794 12.215155 30 6 0 1.270838 8.614316 10.991127 31 6 0 -0.149501 8.927622 14.412399 32 1 0 4.412952 5.519321 0.476816 33 1 0 5.925068 8.892345 2.399098 34 1 0 0.837727 6.466667 4.694990 35 1 0 -0.579291 10.398535 4.430267 36 1 0 3.646826 8.420217 6.691240 37 1 0 0.580754 4.667171 9.387387 38 1 0 -0.020396 5.496243 11.383010 39 1 0 -0.652392 6.446771 13.551771 40 1 0 1.175007 10.179355 12.455899 41 1 0 1.809205 9.212563 10.267177 42 1 0 5.278863 8.256568 4.810848 43 1 0 5.595455 6.522444 5.016040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245962 0.000000 3 F 5.951866 5.292236 0.000000 4 O 2.845867 4.923666 4.201599 0.000000 5 H 3.744511 5.126783 4.313180 0.981536 0.000000 6 N 7.596809 7.041407 4.061741 4.797190 4.075668 7 N 5.585367 6.055027 4.040850 2.739860 1.910398 8 N 5.634122 6.204138 2.977310 2.938889 2.485855 9 N 2.562883 5.662665 5.325449 4.204162 5.167988 10 N 9.352161 11.780600 12.254180 11.749508 12.726779 11 C 6.837295 6.569691 4.512855 4.002325 3.132812 12 C 6.900954 6.794231 3.014787 4.231942 3.728410 13 C 4.671459 6.139845 2.757938 2.414676 2.476548 14 C 3.356368 4.910917 2.959342 1.379081 1.913827 15 C 3.719786 3.692168 2.415558 2.485976 2.958831 16 C 3.617637 2.337403 3.602870 2.807096 3.190173 17 C 4.739247 1.344653 3.988998 4.125378 4.396611 18 C 5.669247 2.401948 3.558809 5.043776 5.341406 19 C 5.855506 3.583282 2.339818 4.857270 5.126041 20 C 5.130170 4.058346 1.353599 3.791061 4.065823 21 C 2.869490 4.873912 3.238075 2.400696 3.214698 22 C 1.743800 5.046031 4.663075 2.909010 3.875531 23 C 1.714968 6.074442 7.058699 4.514533 5.441516 24 C 2.543188 6.206802 6.649997 4.946357 5.920684 25 C 3.989215 7.223471 7.696129 6.400995 7.377693 26 C 4.705695 8.068215 9.029591 7.372766 8.335965 27 C 6.079554 9.154171 10.069326 8.703413 9.673078 28 C 6.767523 9.479898 9.958036 9.170704 10.148296 29 C 6.299394 8.779545 8.772679 8.418680 9.386748 30 C 4.984026 7.641653 7.563661 7.035010 8.002549 31 C 8.197059 10.736444 11.212561 10.596775 11.574234 32 H 7.352429 6.861613 5.487213 4.584157 3.633283 33 H 7.406472 7.252860 2.737593 4.923443 4.573423 34 H 3.017637 2.587233 4.482404 2.439868 2.839499 35 H 6.319305 2.661154 4.490200 6.026308 6.368583 36 H 3.733827 5.619450 3.028741 3.327184 4.060482 37 H 2.444679 6.689687 8.095907 5.282431 6.154315 38 H 4.431511 8.051188 9.368443 7.234354 8.165408 39 H 6.775448 9.895345 11.082038 9.497840 10.454986 40 H 7.123141 9.273223 8.913047 9.030848 9.981014 41 H 4.918538 7.250745 6.642366 6.581320 7.521477 42 H 5.267465 6.497752 2.223921 3.351864 3.512631 43 H 4.666290 6.967003 3.798554 2.601280 2.690456 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197793 6.630623 6.149574 0.000000 10 N 15.698822 14.237267 13.665026 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830938 15.431812 12 C 1.321305 2.197955 1.339576 7.200843 14.602671 13 C 3.608948 2.433212 1.453655 4.892265 12.323737 14 C 4.483192 2.890333 2.442517 3.774902 11.368321 15 C 4.964559 3.795843 3.315030 3.604254 10.971793 16 C 5.587185 4.289724 4.231782 4.024552 11.128556 17 C 6.168141 5.235837 5.155991 4.838898 11.391234 18 C 6.431878 5.899127 5.522096 5.126753 11.274901 19 C 5.688339 5.399720 4.754694 5.073122 11.463677 20 C 4.802529 4.315959 3.553863 4.522277 11.463083 21 C 5.792967 4.353251 3.768778 2.409296 9.945580 22 C 7.090662 5.402202 5.044669 1.299105 8.870257 23 C 9.187264 7.247408 7.169114 2.303202 7.766191 24 C 9.310069 7.570344 7.251765 1.377653 6.860295 25 C 10.641123 8.983553 8.579180 2.458622 5.385850 26 C 11.817306 10.044948 9.752066 3.743090 4.826389 27 C 13.052229 11.344985 10.983860 4.878467 3.505831 28 C 13.232859 11.694429 11.182841 5.072184 2.591206 29 C 12.202508 10.805761 10.184546 4.219952 3.506280 30 C 10.875394 9.433797 8.845841 2.835799 4.827455 31 C 14.591874 13.099005 12.550757 6.472170 1.157525 32 H 2.150521 2.099984 3.132929 8.589189 16.196239 33 H 2.149191 3.226975 2.128950 7.345698 14.520864 34 H 5.902468 4.280868 4.497688 4.101649 11.203197 35 H 7.463920 6.980620 6.605411 5.586009 11.055628 36 H 6.046470 4.896409 4.044286 2.566768 9.704622 37 H 10.040481 8.017374 8.055468 3.346273 7.734409 38 H 11.857231 9.960711 9.809692 4.102906 5.626905 39 H 13.960140 12.182612 11.890700 5.843229 3.488311 40 H 12.521692 11.278950 10.552437 4.848550 3.489127 41 H 10.100617 8.806561 8.111340 2.457410 5.644116 42 H 3.934462 3.309119 2.068723 4.954292 12.123467 43 H 4.151325 2.778077 2.083242 5.079200 12.380225 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070876 3.611977 1.516218 0.000000 15 C 4.720403 4.144182 2.695960 1.568029 0.000000 16 C 5.116114 5.057274 3.898163 2.589647 1.478376 17 C 5.834089 5.739320 4.984114 3.819860 2.449499 18 C 6.396790 5.871452 5.300930 4.368287 2.816578 19 C 5.874126 4.961428 4.502990 3.884631 2.437680 20 C 4.942279 3.921699 3.176061 2.672464 1.468741 21 C 5.500244 4.800078 2.594257 1.467357 1.580396 22 C 6.622994 6.176980 3.871095 2.617110 2.687367 23 C 8.502923 8.397724 6.064536 4.789383 4.902356 24 C 8.808752 8.382775 6.024636 4.833283 4.740761 25 C 10.211151 9.655187 7.301421 6.185114 5.972644 26 C 11.292215 10.882419 8.499436 7.339251 7.181331 27 C 12.584872 12.072713 9.697360 8.585148 8.354892 28 C 12.902893 12.175635 9.859346 8.844174 8.507534 29 C 11.977553 11.100249 8.855189 7.920857 7.522573 30 C 10.613628 9.797199 7.528527 6.552875 6.197443 31 C 14.299350 13.510945 11.215805 10.236608 9.862917 32 H 1.080589 3.137197 4.464567 4.892092 5.500269 33 H 3.150964 1.079889 2.879938 4.054632 4.431494 34 H 5.195466 5.483876 4.174849 2.766726 2.218490 35 H 7.452632 6.918519 6.345356 5.378026 3.813725 36 H 5.973166 4.902597 2.750844 2.174911 2.208852 37 H 9.268205 9.315229 7.001955 5.728533 5.882087 38 H 11.217595 11.003678 8.618643 7.404142 7.349999 39 H 13.432576 13.013953 10.621393 9.482136 9.287123 40 H 12.407869 11.373699 9.223841 8.393320 7.924181 41 H 9.942427 8.981352 6.797618 5.919209 5.502471 42 H 4.148714 2.668300 1.085132 2.174787 2.907817 43 H 3.892977 3.180752 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411875 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638987 3.743036 4.083671 3.662322 2.647694 22 C 3.118489 4.179489 4.711672 4.634067 3.879969 23 C 4.785094 5.670684 6.420044 6.697617 6.157700 24 C 4.861899 5.630184 6.080686 6.236810 5.774332 25 C 6.107090 6.701591 6.966562 7.141341 6.828143 26 C 7.154772 7.721317 8.096245 8.395768 8.118051 27 C 8.359733 8.825000 9.067409 9.361498 9.174359 28 C 8.657848 9.038227 9.058746 9.245176 9.130323 29 C 7.822315 8.191359 8.070462 8.128050 8.011192 30 C 6.520938 6.991054 6.966664 7.000700 6.782217 31 C 10.017303 10.325981 10.263174 10.451425 10.405878 32 H 5.663517 6.312470 7.000428 6.629546 5.798385 33 H 5.513544 6.102897 5.985996 4.898906 3.914086 34 H 1.081343 2.108009 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160209 3.324107 36 H 3.477830 4.397212 4.403812 3.725951 2.718607 37 H 5.620950 6.456383 7.292880 7.671621 7.171158 38 H 7.189868 7.817002 8.373428 8.753945 8.426106 39 H 9.206816 9.664269 9.977388 10.338809 10.161099 40 H 8.326394 8.617354 8.319812 8.282321 8.231871 41 H 5.995415 6.454947 6.287656 6.172113 5.937118 42 H 4.304685 5.236434 5.258283 4.251748 2.951548 43 H 4.680524 5.870302 6.284344 5.535452 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365238 0.000000 25 C 4.864294 3.588323 2.539040 1.474583 0.000000 26 C 6.102829 4.727181 3.023614 2.507566 1.399438 27 C 7.283186 5.975516 4.405986 3.776835 2.419854 28 C 7.447347 6.306965 5.211362 4.269107 2.794645 29 C 6.478544 5.512641 4.953626 3.762260 2.420059 30 C 5.120047 4.128594 3.772887 2.484442 1.398630 31 C 8.822956 7.722896 6.621426 5.702775 4.228325 32 H 6.331455 7.342472 9.050903 9.478804 10.911653 33 H 5.010653 6.458460 8.786980 8.609239 9.786015 34 H 2.952322 3.073044 4.321923 4.696843 6.031515 35 H 4.930407 5.374484 6.848299 6.425962 7.132636 36 H 1.084756 2.125582 4.475313 3.907892 4.939811 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932083 6.144225 5.894670 4.629254 3.402385 41 H 4.457910 3.726152 4.039145 2.673909 2.143539 42 H 2.759940 4.148496 6.475197 6.207041 7.351461 43 H 3.058116 4.073790 6.035790 6.087862 7.361738 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421107 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384276 0.000000 31 C 3.716904 2.452468 1.433680 2.452534 3.717610 32 H 11.926117 13.247650 13.643667 12.776285 11.401869 33 H 11.074104 12.194454 12.175043 11.023335 9.775588 34 H 6.936843 8.213803 8.682406 7.986554 6.666433 35 H 8.197701 9.056088 8.980304 8.024181 7.046368 36 H 6.270713 7.329774 7.304851 6.205665 4.916505 37 H 2.911656 4.247230 5.289110 5.314834 4.316035 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631943 9.740304 9.747670 8.640865 7.374829 43 H 8.487833 9.693724 9.917560 8.980712 7.666806 31 32 33 34 35 31 C 0.000000 32 H 15.054334 0.000000 33 H 13.461835 4.166409 0.000000 34 H 10.072683 5.610053 6.085728 0.000000 35 H 10.099072 8.022407 6.978606 4.187793 0.000000 36 H 8.618923 6.900813 4.882189 3.961365 5.185152 37 H 6.628382 9.737052 9.759609 5.032177 7.665982 38 H 4.579107 11.772858 11.295695 6.812320 8.525577 39 H 2.673612 14.052485 13.176719 8.981281 9.941006 40 H 2.673770 13.255136 11.196370 8.609850 8.218051 41 H 4.593537 10.782889 8.885354 6.287526 6.417239 42 H 11.050214 5.198669 2.576495 4.789662 6.249066 43 H 11.273019 4.796783 3.545907 4.768875 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634067 2.243045 0.000000 39 H 8.333345 4.693583 2.450805 0.000000 40 H 6.514272 6.336645 4.950920 4.297965 0.000000 41 H 4.097802 4.789959 4.289936 4.949507 2.475358 42 H 2.495236 7.476678 8.882277 10.717224 8.887381 43 H 3.194526 6.906370 8.551560 10.578281 9.394938 41 42 43 41 H 0.000000 42 H 6.536358 0.000000 43 H 7.010483 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202203 0.0637654 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4159366000 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000045 -0.000044 0.000026 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3057. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 2328 1822. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2274. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3308 1211. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000988 0.000000101 -0.000000474 2 9 0.000000590 0.000001920 -0.000000517 3 9 0.000001487 -0.000000101 0.000000631 4 8 -0.000000440 -0.000000025 -0.000000171 5 1 -0.000000413 0.000000052 -0.000000241 6 7 0.000000877 -0.000000136 0.000000591 7 7 0.000000058 -0.000000140 0.000000021 8 7 0.000000585 -0.000000426 0.000000447 9 7 -0.000000233 -0.000000235 -0.000000019 10 7 -0.000000650 -0.000000515 0.000000056 11 6 0.000000380 0.000000024 0.000000117 12 6 0.000000793 -0.000000313 0.000000413 13 6 0.000000197 -0.000000664 0.000000310 14 6 0.000000088 -0.000000024 0.000000190 15 6 0.000000375 0.000000047 0.000000169 16 6 0.000000378 0.000000966 -0.000000231 17 6 0.000000818 0.000001157 -0.000000095 18 6 0.000001352 0.000001467 0.000000098 19 6 0.000001381 0.000000814 0.000000370 20 6 0.000001107 0.000000248 0.000000570 21 6 0.000000065 -0.000000151 -0.000000034 22 6 -0.000000391 -0.000000132 -0.000000140 23 6 -0.000001222 0.000000069 -0.000000634 24 6 -0.000000717 -0.000000139 -0.000000261 25 6 -0.000000729 -0.000000237 -0.000000246 26 6 -0.000001211 -0.000000108 -0.000000549 27 6 -0.000001179 -0.000000258 -0.000000452 28 6 -0.000000643 -0.000000377 -0.000000164 29 6 -0.000000205 -0.000000480 0.000000067 30 6 -0.000000223 -0.000000429 0.000000070 31 6 -0.000000690 -0.000000581 -0.000000233 32 1 0.000000203 0.000000304 -0.000000015 33 1 0.000001267 -0.000000673 0.000000892 34 1 -0.000000088 0.000001002 -0.000000440 35 1 0.000001515 0.000001539 0.000000096 36 1 0.000000378 -0.000000586 0.000000424 37 1 -0.000001557 0.000000161 -0.000000786 38 1 -0.000001530 0.000000020 -0.000000739 39 1 -0.000001495 -0.000000136 -0.000000656 40 1 0.000000137 -0.000000662 0.000000336 41 1 0.000000098 -0.000000497 0.000000241 42 1 0.000000623 -0.000000832 0.000000637 43 1 -0.000000147 -0.000001033 0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001920 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000040 Search for a local minimum. Step number 81 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 81 DE= -6.68D-11 DEPred=-1.09D-10 R= 6.15D-01 Trust test= 6.15D-01 RLast= 2.55D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00042 0.00190 0.00234 0.00334 0.00908 Eigenvalues --- 0.01234 0.01540 0.01558 0.01582 0.01824 Eigenvalues --- 0.01869 0.01963 0.01965 0.02026 0.02108 Eigenvalues --- 0.02125 0.02149 0.02171 0.02186 0.02217 Eigenvalues --- 0.02225 0.02234 0.02252 0.02291 0.02428 Eigenvalues --- 0.02459 0.02535 0.02578 0.02608 0.02694 Eigenvalues --- 0.02810 0.03670 0.04165 0.05323 0.05609 Eigenvalues --- 0.05770 0.05899 0.06591 0.06722 0.07536 Eigenvalues --- 0.07774 0.08563 0.09150 0.10190 0.12522 Eigenvalues --- 0.13060 0.14375 0.15628 0.15887 0.15938 Eigenvalues --- 0.15997 0.15997 0.16008 0.16021 0.16141 Eigenvalues --- 0.16605 0.17616 0.19720 0.20551 0.21307 Eigenvalues --- 0.21987 0.22351 0.22900 0.23043 0.23977 Eigenvalues --- 0.24173 0.24299 0.24434 0.24669 0.24994 Eigenvalues --- 0.25195 0.25889 0.26204 0.27077 0.28154 Eigenvalues --- 0.29324 0.29873 0.30820 0.31898 0.32441 Eigenvalues --- 0.33184 0.34232 0.34445 0.35019 0.35105 Eigenvalues --- 0.35293 0.35354 0.35404 0.35466 0.35490 Eigenvalues --- 0.35525 0.35598 0.35714 0.35818 0.35949 Eigenvalues --- 0.36004 0.36177 0.36835 0.40283 0.42151 Eigenvalues --- 0.42761 0.43586 0.43950 0.46035 0.46451 Eigenvalues --- 0.46936 0.48154 0.48296 0.49495 0.49774 Eigenvalues --- 0.51237 0.51656 0.51963 0.53007 0.53704 Eigenvalues --- 0.54585 0.56424 0.57238 0.59149 0.60681 Eigenvalues --- 0.64987 0.67537 1.32626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-2.58363995D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74146 0.25854 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003222 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 -0.00000 -0.00000 0.00000 -0.00000 3.24082 R3 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 0.00000 -0.00000 0.00000 -0.00000 1.85483 R6 2.60609 0.00000 0.00000 -0.00000 0.00000 2.60609 R7 2.55824 0.00000 0.00000 -0.00000 0.00000 2.55824 R8 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 0.00000 -0.00000 2.49263 R11 2.53143 0.00000 -0.00000 0.00000 0.00000 2.53143 R12 2.74701 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 -0.00000 0.00000 0.00000 2.45495 R14 2.60339 0.00000 -0.00000 0.00000 0.00000 2.60339 R15 2.18741 0.00000 -0.00000 0.00000 0.00000 2.18741 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 0.00000 2.04069 R18 2.86524 0.00000 -0.00000 0.00000 -0.00000 2.86524 R19 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96314 -0.00000 -0.00000 0.00000 0.00000 2.96314 R22 2.77290 -0.00000 -0.00000 0.00000 -0.00000 2.77290 R23 2.79373 -0.00000 0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 -0.00000 0.00000 -0.00000 0.00000 2.77552 R25 2.98652 -0.00000 0.00000 -0.00000 -0.00000 2.98652 R26 2.54025 -0.00000 -0.00000 0.00000 -0.00000 2.54025 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 -0.00000 -0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 -0.00000 0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 0.00000 -0.00000 0.00000 -0.00000 2.51989 R32 2.79168 0.00000 -0.00000 0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57993 -0.00000 -0.00000 0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64456 -0.00000 -0.00000 0.00000 -0.00000 2.64456 R38 2.64303 -0.00000 -0.00000 0.00000 0.00000 2.64303 R39 2.61407 0.00000 0.00000 -0.00000 0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 0.00000 -0.00000 0.00000 0.00000 2.64280 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 0.00000 0.00000 -0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 -0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 0.00000 2.04566 A1 1.55365 0.00000 -0.00000 0.00000 0.00000 1.55365 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 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-0.00000 -0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 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 0.000136 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.235144D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733243 5.276109 7.319202 2 9 0 -1.124124 7.878330 3.771835 3 9 0 3.834268 9.718497 3.961297 4 8 0 3.139156 5.677380 4.877612 5 1 0 3.376264 5.429700 3.957913 6 7 0 5.318364 7.406720 0.969487 7 7 0 4.494894 6.002085 2.518929 8 7 0 4.996973 7.113130 3.110070 9 7 0 2.017027 7.547517 8.471827 10 7 0 -0.448362 9.374286 15.437606 11 6 0 4.707960 6.228371 1.237027 12 6 0 5.478146 7.936512 2.169336 13 6 0 4.934104 7.260002 4.554919 14 6 0 3.530497 6.987231 5.059297 15 6 0 2.380857 8.044491 4.920578 16 6 0 1.044655 7.520234 4.566579 17 6 0 0.090950 8.347770 4.105473 18 6 0 0.283557 9.778289 4.193670 19 6 0 1.559023 10.217550 4.182549 20 6 0 2.589644 9.395840 4.384421 21 6 0 3.039712 7.615071 6.291402 22 6 0 2.290618 6.927844 7.363303 23 6 0 1.090211 5.482058 8.895658 24 6 0 1.333296 6.743639 9.357389 25 6 0 0.942628 7.293542 10.668640 26 6 0 0.246572 6.522465 11.606389 27 6 0 -0.113309 7.052177 12.832533 28 6 0 0.220995 8.374227 13.142788 29 6 0 0.916066 9.154794 12.215159 30 6 0 1.270818 8.614323 10.991124 31 6 0 -0.149452 8.927605 14.412426 32 1 0 4.413000 5.519300 0.476836 33 1 0 5.925064 8.892349 2.399116 34 1 0 0.837720 6.466670 4.694958 35 1 0 -0.579297 10.398537 4.430213 36 1 0 3.646797 8.420226 6.691240 37 1 0 0.580688 4.667193 9.387364 38 1 0 -0.020353 5.496227 11.383036 39 1 0 -0.652320 6.446746 13.551810 40 1 0 1.174992 10.179359 12.455898 41 1 0 1.809160 9.212578 10.267162 42 1 0 5.278853 8.256572 4.810864 43 1 0 5.595444 6.522449 5.016066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245942 0.000000 3 F 5.951861 5.292236 0.000000 4 O 2.845870 4.923665 4.201600 0.000000 5 H 3.744513 5.126783 4.313185 0.981536 0.000000 6 N 7.596808 7.041393 4.061747 4.797187 4.075665 7 N 5.585372 6.055033 4.040863 2.739862 1.910401 8 N 5.634126 6.204135 2.977316 2.938889 2.485855 9 N 2.562883 5.662702 5.325449 4.204161 5.167988 10 N 9.352162 11.780694 12.254186 11.749505 12.726778 11 C 6.837295 6.569690 4.512867 4.002324 3.132812 12 C 6.900954 6.794215 3.014786 4.231939 3.728407 13 C 4.671467 6.139843 2.757938 2.414676 2.476548 14 C 3.356371 4.910917 2.959341 1.379081 1.913828 15 C 3.719777 3.692168 2.415558 2.485976 2.958833 16 C 3.617622 2.337402 3.602870 2.807096 3.190174 17 C 4.739228 1.344653 3.988998 4.125378 4.396612 18 C 5.669229 2.401948 3.558809 5.043776 5.341408 19 C 5.855492 3.583282 2.339818 4.857270 5.126044 20 C 5.130161 4.058346 1.353599 3.791061 4.065827 21 C 2.869491 4.873915 3.238072 2.400695 3.214699 22 C 1.743800 5.046040 4.663073 2.909009 3.875531 23 C 1.714968 6.074452 7.058696 4.514534 5.441517 24 C 2.543188 6.206838 6.649996 4.946356 5.920684 25 C 3.989215 7.223528 7.696131 6.400994 7.377693 26 C 4.705695 8.068297 9.029597 7.372765 8.335965 27 C 6.079554 9.154262 10.069332 8.703411 9.673078 28 C 6.767523 9.479979 9.958040 9.170702 10.148295 29 C 6.299394 8.779604 8.772680 8.418678 9.386747 30 C 4.984026 7.641699 7.563659 7.035009 8.002549 31 C 8.197059 10.736533 11.212566 10.596772 11.574233 32 H 7.352430 6.861617 5.487227 4.584158 3.633283 33 H 7.406471 7.252837 2.737583 4.923439 4.573420 34 H 3.017624 2.587232 4.482404 2.439866 2.839498 35 H 6.319285 2.661154 4.490200 6.026307 6.368585 36 H 3.733831 5.619454 3.028736 3.327183 4.060481 37 H 2.444679 6.689690 8.095904 5.282433 6.154316 38 H 4.431511 8.051279 9.368451 7.234352 8.165408 39 H 6.775448 9.895450 11.082047 9.497838 10.454986 40 H 7.123141 9.273274 8.913045 9.030845 9.981013 41 H 4.918538 7.250768 6.642360 6.581319 7.521476 42 H 5.267473 6.497751 2.223919 3.351864 3.512631 43 H 4.666305 6.967002 3.798553 2.601281 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197790 6.630625 6.149571 0.000000 10 N 15.698819 14.237266 13.665015 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830940 15.431814 12 C 1.321305 2.197955 1.339576 7.200838 14.602660 13 C 3.608948 2.433211 1.453655 4.892257 12.323717 14 C 4.483190 2.890337 2.442518 3.774900 11.368317 15 C 4.964556 3.795852 3.315032 3.604266 10.971815 16 C 5.587177 4.289731 4.231781 4.024577 11.128605 17 C 6.168131 5.235845 5.155989 4.838929 11.391305 18 C 6.431872 5.899138 5.522096 5.126782 11.274973 19 C 5.688337 5.399732 4.754696 5.073141 11.463725 20 C 4.802529 4.315971 3.553866 4.522287 11.463108 21 C 5.792965 4.353255 3.768779 2.409295 9.945579 22 C 7.090660 5.402205 5.044669 1.299105 8.870257 23 C 9.187262 7.247411 7.169116 2.303202 7.766191 24 C 9.310067 7.570346 7.251762 1.377653 6.860295 25 C 10.641121 8.983554 8.579175 2.458622 5.385850 26 C 11.817304 10.044948 9.752059 3.743090 4.826389 27 C 13.052227 11.344984 10.983851 4.878467 3.505832 28 C 13.232857 11.694428 11.182833 5.072184 2.591206 29 C 12.202506 10.805761 10.184540 4.219951 3.506280 30 C 10.875392 9.433798 8.845837 2.835799 4.827455 31 C 14.591872 13.099003 12.550748 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589194 16.196247 33 H 2.149191 3.226975 2.128950 7.345689 14.520848 34 H 5.902457 4.280872 4.497685 4.101675 11.203246 35 H 7.463913 6.980631 6.605412 5.586041 11.055719 36 H 6.046469 4.896412 4.044287 2.566761 9.704611 37 H 10.040480 8.017378 8.055471 3.346273 7.734409 38 H 11.857229 9.960710 9.809684 4.102906 5.626906 39 H 13.960139 12.182610 11.890690 5.843229 3.488312 40 H 12.521689 11.278950 10.552431 4.848550 3.489127 41 H 10.100614 8.806563 8.111338 2.457410 5.644116 42 H 3.934462 3.309119 2.068724 4.954284 12.123445 43 H 4.151327 2.778072 2.083241 5.079185 12.380188 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070877 3.611973 1.516218 0.000000 15 C 4.720408 4.144176 2.695960 1.568029 0.000000 16 C 5.116115 5.057263 3.898163 2.589647 1.478376 17 C 5.834091 5.739307 4.984113 3.819860 2.449499 18 C 6.396796 5.871442 5.300930 4.368287 2.816579 19 C 5.874135 4.961420 4.502990 3.884631 2.437680 20 C 4.942289 3.921694 3.176061 2.672463 1.468741 21 C 5.500246 4.800075 2.594257 1.467357 1.580396 22 C 6.622995 6.176977 3.871094 2.617110 2.687369 23 C 8.502925 8.397722 6.064537 4.789384 4.902356 24 C 8.808754 8.382771 6.024630 4.833283 4.740769 25 C 10.211153 9.655180 7.301410 6.185112 5.972658 26 C 11.292217 10.882412 8.499421 7.339249 7.181352 27 C 12.584874 12.072704 9.697343 8.585146 8.354914 28 C 12.902895 12.175627 9.859330 8.844172 8.507553 29 C 11.977555 11.100242 8.855176 7.920855 7.522587 30 C 10.613629 9.797193 7.528518 6.552873 6.197453 31 C 14.299352 13.510936 11.215787 10.236605 9.862938 32 H 1.080589 3.137197 4.464567 4.892094 5.500276 33 H 3.150964 1.079889 2.879938 4.054626 4.431483 34 H 5.195463 5.483864 4.174847 2.766726 2.218490 35 H 7.452638 6.918508 6.345356 5.378026 3.813725 36 H 5.973168 4.902595 2.750844 2.174911 2.208852 37 H 9.268207 9.315228 7.001958 5.728534 5.882085 38 H 11.217597 11.003670 8.618627 7.404140 7.350022 39 H 13.432579 13.013944 10.621373 9.482133 9.287148 40 H 12.407870 11.373692 9.223829 8.393318 7.924192 41 H 9.942428 8.981347 6.797613 5.919208 5.502475 42 H 4.148715 2.668301 1.085132 2.174787 2.907817 43 H 3.892974 3.180755 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743038 4.083672 3.662321 2.647692 22 C 3.118496 4.179496 4.711677 4.634069 3.879969 23 C 4.785098 5.670689 6.420046 6.697617 6.157699 24 C 4.861921 5.630212 6.080711 6.236825 5.774339 25 C 6.107123 6.701636 6.966604 7.141368 6.828157 26 C 7.154817 7.721380 8.096306 8.395808 8.118072 27 C 8.359782 8.825070 9.067477 9.361544 9.174383 28 C 8.657891 9.038289 9.058808 9.245217 9.130344 29 C 7.822347 8.191405 8.070508 8.128080 8.011207 30 C 6.520963 6.991090 6.966698 7.000721 6.782226 31 C 10.017350 10.326049 10.263242 10.451471 10.405901 32 H 5.663522 6.312477 7.000439 6.629559 5.798398 33 H 5.513528 6.102877 5.985976 4.898888 3.914073 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181819 1.088659 2.160210 3.324107 36 H 3.477832 4.397214 4.403813 3.725951 2.718604 37 H 5.620950 6.456382 7.292876 7.671616 7.171154 38 H 7.189919 7.817072 8.373494 8.753989 8.426131 39 H 9.206871 9.664348 9.977466 10.338861 10.161127 40 H 8.326421 8.617393 8.319851 8.282345 8.231882 41 H 5.995427 6.454963 6.287670 6.172119 5.937119 42 H 4.304684 5.236433 5.258282 4.251747 2.951547 43 H 4.680523 5.870301 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365237 0.000000 25 C 4.864294 3.588324 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975517 4.405987 3.776835 2.419854 28 C 7.447346 6.306965 5.211362 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484442 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331458 7.342474 9.050905 9.478809 10.911659 33 H 5.010647 6.458454 8.786976 8.609231 9.786004 34 H 2.952326 3.073054 4.321932 4.696868 6.031550 35 H 4.930409 5.374490 6.848301 6.425990 7.132686 36 H 1.084756 2.125581 4.475312 3.907887 4.939803 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869495 5.064266 4.650159 3.401998 40 H 6.932082 6.144225 5.894670 4.629254 3.402385 41 H 4.457909 3.726152 4.039145 2.673909 2.143539 42 H 2.759941 4.148496 6.475199 6.207035 7.351450 43 H 3.058116 4.073787 6.035791 6.087850 7.361717 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716904 2.452468 1.433680 2.452534 3.717610 32 H 11.926124 13.247658 13.643675 12.776291 11.401874 33 H 11.074092 12.194440 12.175029 11.023323 9.775577 34 H 6.936891 8.213854 8.682451 7.986588 6.666460 35 H 8.197774 9.056172 8.980381 8.024238 7.046410 36 H 6.270703 7.329763 7.304841 6.205656 4.916498 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631926 9.740285 9.747652 8.640851 7.374819 43 H 8.487803 9.693690 9.917530 8.980689 7.666789 31 32 33 34 35 31 C 0.000000 32 H 15.054341 0.000000 33 H 13.461820 4.166409 0.000000 34 H 10.072730 5.610053 6.085711 0.000000 35 H 10.099157 8.022418 6.978587 4.187793 0.000000 36 H 8.618913 6.900816 4.882185 3.961368 5.185155 37 H 6.628382 9.737054 9.759606 5.032182 7.665977 38 H 4.579107 11.772865 11.295683 6.812374 8.525655 39 H 2.673611 14.052493 13.176704 8.981338 9.941102 40 H 2.673770 13.255142 11.196358 8.609878 8.218101 41 H 4.593537 10.782893 8.885345 6.287540 6.417258 42 H 11.050194 5.198669 2.576495 4.789661 6.249067 43 H 11.272985 4.796779 3.545914 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634057 2.243045 0.000000 39 H 8.333333 4.693583 2.450805 0.000000 40 H 6.514265 6.336645 4.950920 4.297965 0.000000 41 H 4.097798 4.789959 4.289936 4.949507 2.475358 42 H 2.495236 7.476681 8.882260 10.717202 8.887369 43 H 3.194525 6.906374 8.551527 10.578242 9.394918 41 42 43 41 H 0.000000 42 H 6.536353 0.000000 43 H 7.010475 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202189 0.0637652 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4150291231 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000057 0.000035 -0.000025 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3008. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3008. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2021 711. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000981 -0.000000023 -0.000000497 2 9 0.000000848 0.000001994 -0.000000384 3 9 0.000001288 -0.000000150 0.000000675 4 8 -0.000000464 0.000000005 -0.000000262 5 1 -0.000000389 0.000000089 -0.000000178 6 7 0.000000921 -0.000000063 0.000000324 7 7 0.000000123 0.000000131 0.000000157 8 7 0.000000408 -0.000000533 0.000000291 9 7 -0.000000439 -0.000000208 0.000000055 10 7 -0.000000693 -0.000000576 -0.000000108 11 6 0.000000253 -0.000000061 0.000000201 12 6 0.000000887 -0.000000499 0.000000868 13 6 0.000000274 -0.000000650 0.000000240 14 6 0.000000167 -0.000000306 0.000000047 15 6 0.000000781 0.000000392 0.000000136 16 6 0.000000208 0.000000852 -0.000000259 17 6 0.000000388 0.000001472 -0.000000289 18 6 0.000001501 0.000001246 0.000000158 19 6 0.000001508 0.000000566 0.000000478 20 6 0.000000993 0.000000561 0.000000253 21 6 0.000000102 -0.000000217 0.000000117 22 6 -0.000000346 -0.000000177 0.000000049 23 6 -0.000001082 0.000000087 -0.000000513 24 6 -0.000000702 -0.000000117 -0.000000416 25 6 -0.000000687 -0.000000249 -0.000000290 26 6 -0.000001199 -0.000000121 -0.000000504 27 6 -0.000001185 -0.000000113 -0.000000458 28 6 -0.000000730 -0.000000363 -0.000000075 29 6 -0.000000245 -0.000000583 0.000000172 30 6 -0.000000199 -0.000000413 0.000000073 31 6 -0.000000588 -0.000000554 -0.000000239 32 1 0.000000165 0.000000329 -0.000000084 33 1 0.000001268 -0.000000660 0.000000819 34 1 -0.000000111 0.000000824 -0.000000398 35 1 0.000001519 0.000001565 0.000000106 36 1 0.000000379 -0.000000509 0.000000435 37 1 -0.000001550 0.000000172 -0.000000828 38 1 -0.000001601 0.000000032 -0.000000773 39 1 -0.000001575 -0.000000117 -0.000000705 40 1 0.000000182 -0.000000673 0.000000337 41 1 0.000000159 -0.000000523 0.000000270 42 1 0.000000612 -0.000000855 0.000000642 43 1 -0.000000170 -0.000001003 0.000000361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001994 RMS 0.000000660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000354 RMS 0.000000082 Search for a local minimum. Step number 82 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 82 DE= 3.00D-11 DEPred=-1.24D-11 R=-2.43D+00 Trust test=-2.43D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00046 0.00141 0.00202 0.00342 0.00955 Eigenvalues --- 0.01212 0.01526 0.01531 0.01599 0.01824 Eigenvalues --- 0.01867 0.01960 0.01992 0.02031 0.02113 Eigenvalues --- 0.02128 0.02170 0.02181 0.02199 0.02218 Eigenvalues --- 0.02227 0.02234 0.02253 0.02302 0.02433 Eigenvalues --- 0.02454 0.02537 0.02587 0.02625 0.02733 Eigenvalues --- 0.02943 0.03598 0.04279 0.05318 0.05612 Eigenvalues --- 0.05761 0.05916 0.06602 0.06737 0.07537 Eigenvalues --- 0.07693 0.08611 0.09225 0.10225 0.12497 Eigenvalues --- 0.13045 0.14702 0.15595 0.15891 0.15933 Eigenvalues --- 0.15998 0.16003 0.16021 0.16050 0.16136 Eigenvalues --- 0.16560 0.17664 0.19754 0.20430 0.21339 Eigenvalues --- 0.21997 0.22377 0.22929 0.23195 0.23998 Eigenvalues --- 0.24151 0.24307 0.24453 0.24696 0.24993 Eigenvalues --- 0.25182 0.25933 0.26256 0.27016 0.28080 Eigenvalues --- 0.29343 0.29896 0.30866 0.31874 0.32481 Eigenvalues --- 0.33188 0.34238 0.34438 0.35023 0.35108 Eigenvalues --- 0.35330 0.35351 0.35405 0.35465 0.35495 Eigenvalues --- 0.35527 0.35620 0.35736 0.35823 0.35948 Eigenvalues --- 0.36001 0.36190 0.36860 0.40340 0.42166 Eigenvalues --- 0.42760 0.43796 0.44588 0.46051 0.46348 Eigenvalues --- 0.46920 0.48114 0.48354 0.49417 0.49743 Eigenvalues --- 0.51300 0.51385 0.51954 0.53136 0.53985 Eigenvalues --- 0.54548 0.56486 0.57203 0.59099 0.60677 Eigenvalues --- 0.64974 0.67842 1.36467 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.39369885D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25944 0.74056 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002734 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 -0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 -0.00000 -0.00000 0.00000 0.00000 2.55793 R5 1.85483 -0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 -0.00000 -0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 0.00000 0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 -0.00000 -0.00000 0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 -0.00000 -0.00000 0.00000 0.00000 2.53143 R12 2.74701 -0.00000 0.00000 -0.00000 0.00000 2.74701 R13 2.45495 0.00000 -0.00000 0.00000 -0.00000 2.45495 R14 2.60339 -0.00000 -0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 -0.00000 -0.00000 0.00000 0.00000 2.18741 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05060 0.00000 0.00000 -0.00000 0.00000 2.05060 R20 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96314 0.00000 -0.00000 0.00000 0.00000 2.96315 R22 2.77290 0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 0.00000 0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 0.00000 -0.00000 0.00000 0.00000 2.77552 R25 2.98652 -0.00000 0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 0.00000 0.00000 -0.00000 0.00000 2.54025 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 -0.00000 -0.00000 0.00000 -0.00000 2.73277 R29 2.54930 -0.00000 0.00000 -0.00000 0.00000 2.54930 R30 2.05727 0.00000 0.00000 -0.00000 0.00000 2.05727 R31 2.51989 -0.00000 0.00000 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-0.00000 -0.00000 0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 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 0.000156 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.516863D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733271 5.276102 7.319213 2 9 0 -1.124127 7.878309 3.771850 3 9 0 3.834257 9.718499 3.961292 4 8 0 3.139167 5.677380 4.877615 5 1 0 3.376272 5.429701 3.957914 6 7 0 5.318354 7.406727 0.969480 7 7 0 4.494891 6.002092 2.518926 8 7 0 4.996971 7.113137 3.110065 9 7 0 2.017031 7.547518 8.471827 10 7 0 -0.448377 9.374292 15.437598 11 6 0 4.707953 6.228377 1.237023 12 6 0 5.478140 7.936519 2.169329 13 6 0 4.934106 7.260010 4.554914 14 6 0 3.530502 6.987233 5.059297 15 6 0 2.380856 8.044488 4.920580 16 6 0 1.044656 7.520224 4.566586 17 6 0 0.090946 8.347755 4.105482 18 6 0 0.283547 9.778275 4.193677 19 6 0 1.559010 10.217542 4.182550 20 6 0 2.589636 9.395837 4.384421 21 6 0 3.039717 7.615073 6.291403 22 6 0 2.290629 6.927843 7.363306 23 6 0 1.090236 5.482052 8.895667 24 6 0 1.333306 6.743638 9.357392 25 6 0 0.942631 7.293544 10.668640 26 6 0 0.246529 6.522483 11.606368 27 6 0 -0.113355 7.052195 12.832510 28 6 0 0.220989 8.374231 13.142783 29 6 0 0.916103 9.154783 12.215175 30 6 0 1.270860 8.614310 10.991141 31 6 0 -0.149463 8.927610 14.412420 32 1 0 4.412990 5.519305 0.476833 33 1 0 5.925058 8.892357 2.399107 34 1 0 0.837726 6.466659 4.694969 35 1 0 -0.579310 10.398519 4.430222 36 1 0 3.646800 8.420230 6.691238 37 1 0 0.580725 4.667183 9.387378 38 1 0 -0.020431 5.496257 11.382999 39 1 0 -0.652403 6.446777 13.551771 40 1 0 1.175061 10.179337 12.455927 41 1 0 1.809236 9.212553 10.267194 42 1 0 5.278852 8.256582 4.810857 43 1 0 5.595451 6.522460 5.016060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245950 0.000000 3 F 5.951862 5.292236 0.000000 4 O 2.845869 4.923665 4.201599 0.000000 5 H 3.744512 5.126782 4.313184 0.981536 0.000000 6 N 7.596807 7.041394 4.061745 4.797187 4.075666 7 N 5.585370 6.055029 4.040859 2.739861 1.910400 8 N 5.634125 6.204135 2.977315 2.938889 2.485855 9 N 2.562883 5.662692 5.325448 4.204161 5.167988 10 N 9.352161 11.780674 12.254184 11.749505 12.726778 11 C 6.837294 6.569686 4.512864 4.002324 3.132811 12 C 6.900954 6.794218 3.014787 4.231940 3.728408 13 C 4.671465 6.139843 2.757938 2.414676 2.476548 14 C 3.356370 4.910917 2.959341 1.379081 1.913828 15 C 3.719780 3.692168 2.415558 2.485976 2.958832 16 C 3.617627 2.337403 3.602870 2.807096 3.190173 17 C 4.739235 1.344653 3.988998 4.125378 4.396611 18 C 5.669236 2.401948 3.558809 5.043776 5.341407 19 C 5.855497 3.583282 2.339818 4.857270 5.126044 20 C 5.130164 4.058346 1.353599 3.791061 4.065826 21 C 2.869491 4.873914 3.238072 2.400695 3.214699 22 C 1.743800 5.046039 4.663073 2.909009 3.875531 23 C 1.714968 6.074451 7.058696 4.514534 5.441517 24 C 2.543188 6.206829 6.649996 4.946356 5.920684 25 C 3.989215 7.223513 7.696130 6.400994 7.377693 26 C 4.705695 8.068249 9.029590 7.372766 8.335965 27 C 6.079554 9.154217 10.069326 8.703412 9.673078 28 C 6.767523 9.479961 9.958039 9.170702 10.148295 29 C 6.299394 8.779616 8.772684 8.418677 9.386747 30 C 4.984026 7.641716 7.563664 7.035008 8.002548 31 C 8.197059 10.736514 11.212564 10.596772 11.574233 32 H 7.352428 6.861611 5.487223 4.584156 3.633282 33 H 7.406471 7.252843 2.737587 4.923440 4.573421 34 H 3.017629 2.587232 4.482404 2.439867 2.839498 35 H 6.319293 2.661154 4.490200 6.026308 6.368584 36 H 3.733830 5.619453 3.028737 3.327183 4.060482 37 H 2.444679 6.689694 8.095905 5.282433 6.154315 38 H 4.431511 8.051205 9.368440 7.234354 8.165409 39 H 6.775448 9.895386 11.082038 9.497839 10.454986 40 H 7.123141 9.273305 8.913054 9.030844 9.981012 41 H 4.918537 7.250815 6.642371 6.581317 7.521475 42 H 5.267471 6.497751 2.223919 3.351864 3.512632 43 H 4.666300 6.967002 3.798553 2.601280 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197791 6.630624 6.149572 0.000000 10 N 15.698819 14.237265 13.665018 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830938 15.431813 12 C 1.321305 2.197955 1.339576 7.200840 14.602663 13 C 3.608948 2.433211 1.453655 4.892259 12.323722 14 C 4.483190 2.890335 2.442518 3.774901 11.368318 15 C 4.964556 3.795848 3.315032 3.604262 10.971810 16 C 5.587177 4.289727 4.231781 4.024570 11.128594 17 C 6.168131 5.235841 5.155989 4.838921 11.391290 18 C 6.431871 5.899133 5.522096 5.126774 11.274958 19 C 5.688336 5.399728 4.754696 5.073135 11.463715 20 C 4.802528 4.315967 3.553866 4.522284 11.463102 21 C 5.792965 4.353254 3.768779 2.409295 9.945579 22 C 7.090660 5.402204 5.044669 1.299105 8.870257 23 C 9.187262 7.247409 7.169115 2.303202 7.766191 24 C 9.310067 7.570345 7.251763 1.377653 6.860295 25 C 10.641121 8.983553 8.579177 2.458622 5.385850 26 C 11.817304 10.044949 9.752064 3.743090 4.826389 27 C 13.052227 11.344984 10.983856 4.878467 3.505832 28 C 13.232857 11.694427 11.182835 5.072184 2.591206 29 C 12.202506 10.805759 10.184539 4.219951 3.506280 30 C 10.875392 9.433795 8.845835 2.835799 4.827455 31 C 14.591872 13.099003 12.550750 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589191 16.196243 33 H 2.149191 3.226975 2.128950 7.345693 14.520853 34 H 5.902459 4.280869 4.497686 4.101668 11.203235 35 H 7.463913 6.980626 6.605412 5.586033 11.055701 36 H 6.046469 4.896411 4.044287 2.566763 9.704613 37 H 10.040480 8.017376 8.055470 3.346273 7.734409 38 H 11.857229 9.960712 9.809692 4.102906 5.626906 39 H 13.960138 12.182612 11.890697 5.843229 3.488312 40 H 12.521690 11.278947 10.552428 4.848550 3.489127 41 H 10.100614 8.806558 8.111332 2.457410 5.644116 42 H 3.934462 3.309119 2.068724 4.954287 12.123450 43 H 4.151327 2.778074 2.083241 5.079190 12.380196 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070876 3.611974 1.516218 0.000000 15 C 4.720405 4.144178 2.695960 1.568029 0.000000 16 C 5.116112 5.057265 3.898163 2.589647 1.478376 17 C 5.834087 5.739309 4.984113 3.819860 2.449499 18 C 6.396792 5.871444 5.300930 4.368287 2.816579 19 C 5.874130 4.961422 4.502991 3.884631 2.437680 20 C 4.942285 3.921696 3.176061 2.672463 1.468741 21 C 5.500244 4.800076 2.594257 1.467357 1.580395 22 C 6.622994 6.176978 3.871094 2.617111 2.687368 23 C 8.502923 8.397722 6.064537 4.789384 4.902356 24 C 8.808753 8.382772 6.024632 4.833283 4.740767 25 C 10.211152 9.655182 7.301413 6.185113 5.972654 26 C 11.292215 10.882415 8.499431 7.339251 7.181338 27 C 12.584872 12.072708 9.697353 8.585147 8.354901 28 C 12.902894 12.175629 9.859334 8.844172 8.507549 29 C 11.977554 11.100242 8.855174 7.920854 7.522591 30 C 10.613628 9.797193 7.528514 6.552872 6.197459 31 C 14.299351 13.510938 11.215792 10.236606 9.862933 32 H 1.080589 3.137197 4.464567 4.892093 5.500273 33 H 3.150964 1.079889 2.879938 4.054628 4.431487 34 H 5.195462 5.483867 4.174848 2.766726 2.218490 35 H 7.452634 6.918511 6.345356 5.378026 3.813725 36 H 5.973167 4.902596 2.750845 2.174911 2.208852 37 H 9.268205 9.315228 7.001957 5.728534 5.882087 38 H 11.217595 11.003676 8.618643 7.404143 7.350001 39 H 13.432577 13.013949 10.621387 9.482135 9.287130 40 H 12.407870 11.373691 9.223822 8.393317 7.924202 41 H 9.942428 8.981345 6.797601 5.919206 5.502492 42 H 4.148715 2.668301 1.085132 2.174787 2.907818 43 H 3.892976 3.180755 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638988 3.743037 4.083672 3.662321 2.647693 22 C 3.118494 4.179495 4.711677 4.634069 3.879969 23 C 4.785098 5.670689 6.420047 6.697618 6.157699 24 C 4.861915 5.630205 6.080705 6.236820 5.774337 25 C 6.107114 6.701624 6.966594 7.141361 6.828153 26 C 7.154790 7.721342 8.096268 8.395781 8.118057 27 C 8.359757 8.825034 9.067441 9.361518 9.174368 28 C 8.657881 9.038275 9.058795 9.245208 9.130339 29 C 7.822353 8.191416 8.070521 8.128090 8.011213 30 C 6.520974 6.991105 6.966716 7.000735 6.782235 31 C 10.017339 10.326034 10.263228 10.451461 10.405896 32 H 5.663518 6.312471 7.000432 6.629553 5.798393 33 H 5.513533 6.102882 5.985982 4.898894 3.914077 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477831 4.397213 4.403813 3.725951 2.718605 37 H 5.620953 6.456386 7.292881 7.671620 7.171156 38 H 7.189877 7.817013 8.373436 8.753948 8.426106 39 H 9.206836 9.664298 9.977415 10.338825 10.161106 40 H 8.326439 8.617420 8.319882 8.282369 8.231896 41 H 5.995456 6.455005 6.287717 6.172156 5.937141 42 H 4.304685 5.236434 5.258283 4.251748 2.951548 43 H 4.680523 5.870301 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365238 0.000000 25 C 4.864294 3.588323 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822956 7.722896 6.621426 5.702775 4.228325 32 H 6.331456 7.342472 9.050903 9.478806 10.911656 33 H 5.010650 6.458456 8.786978 8.609233 9.786008 34 H 2.952325 3.073051 4.321930 4.696861 6.031541 35 H 4.930409 5.374489 6.848302 6.425983 7.132674 36 H 1.084756 2.125581 4.475312 3.907888 4.939805 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932082 6.144225 5.894670 4.629254 3.402385 41 H 4.457909 3.726152 4.039144 2.673909 2.143539 42 H 2.759941 4.148496 6.475199 6.207037 7.351454 43 H 3.058116 4.073788 6.035790 6.087854 7.361723 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717610 32 H 11.926119 13.247653 13.643671 12.776290 11.401873 33 H 11.074098 12.194447 12.175033 11.023324 9.775578 34 H 6.936863 8.213829 8.682440 7.986592 6.666468 35 H 8.197728 9.056128 8.980365 8.024253 7.046432 36 H 6.270709 7.329769 7.304843 6.205655 4.916495 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631938 9.740296 9.747657 8.640848 7.374814 43 H 8.487822 9.693709 9.917537 8.980683 7.666780 31 32 33 34 35 31 C 0.000000 32 H 15.054338 0.000000 33 H 13.461825 4.166409 0.000000 34 H 10.072719 5.610050 6.085716 0.000000 35 H 10.099140 8.022411 6.978593 4.187793 0.000000 36 H 8.618915 6.900814 4.882187 3.961367 5.185155 37 H 6.628382 9.737052 9.759607 5.032183 7.665983 38 H 4.579107 11.772858 11.295691 6.812331 8.525587 39 H 2.673611 14.052487 13.176713 8.981304 9.941040 40 H 2.673770 13.255141 11.196358 8.609893 8.218139 41 H 4.593537 10.782893 8.885343 6.287564 6.417314 42 H 11.050199 5.198669 2.576495 4.789662 6.249067 43 H 11.272993 4.796781 3.545912 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634065 2.243045 0.000000 39 H 8.333341 4.693583 2.450805 0.000000 40 H 6.514261 6.336645 4.950920 4.297965 0.000000 41 H 4.097790 4.789959 4.289936 4.949507 2.475359 42 H 2.495237 7.476679 8.882277 10.717217 8.887361 43 H 3.194526 6.906371 8.551557 10.578268 9.394904 41 42 43 41 H 0.000000 42 H 6.536340 0.000000 43 H 7.010452 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202192 0.0637652 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4152399233 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000045 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 907 272. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1998 1914. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001017 0.000000111 -0.000000523 2 9 0.000000511 0.000001883 -0.000000500 3 9 0.000001354 -0.000000077 0.000000657 4 8 -0.000000435 -0.000000008 -0.000000243 5 1 -0.000000393 0.000000085 -0.000000183 6 7 0.000000892 -0.000000108 0.000000453 7 7 0.000000063 -0.000000142 0.000000028 8 7 0.000000431 -0.000000370 0.000000403 9 7 -0.000000218 -0.000000266 -0.000000042 10 7 -0.000000625 -0.000000620 -0.000000151 11 6 0.000000348 0.000000032 0.000000174 12 6 0.000000902 -0.000000441 0.000000567 13 6 0.000000198 -0.000000669 0.000000422 14 6 -0.000000010 -0.000000114 0.000000120 15 6 0.000000450 0.000000180 0.000000085 16 6 0.000000363 0.000000944 -0.000000161 17 6 0.000000923 0.000001315 -0.000000153 18 6 0.000001317 0.000001301 0.000000115 19 6 0.000001491 0.000000805 0.000000386 20 6 0.000001104 0.000000253 0.000000442 21 6 0.000000123 -0.000000240 0.000000146 22 6 -0.000000315 -0.000000128 -0.000000108 23 6 -0.000001141 0.000000045 -0.000000593 24 6 -0.000000757 -0.000000104 -0.000000281 25 6 -0.000000721 -0.000000211 -0.000000245 26 6 -0.000001160 -0.000000124 -0.000000519 27 6 -0.000001136 -0.000000130 -0.000000422 28 6 -0.000000710 -0.000000416 -0.000000110 29 6 -0.000000260 -0.000000525 0.000000154 30 6 -0.000000269 -0.000000446 0.000000038 31 6 -0.000000653 -0.000000489 -0.000000136 32 1 0.000000212 0.000000333 -0.000000034 33 1 0.000001231 -0.000000658 0.000000858 34 1 -0.000000087 0.000000989 -0.000000440 35 1 0.000001523 0.000001582 0.000000102 36 1 0.000000366 -0.000000550 0.000000403 37 1 -0.000001586 0.000000154 -0.000000807 38 1 -0.000001556 0.000000008 -0.000000752 39 1 -0.000001505 -0.000000141 -0.000000673 40 1 0.000000142 -0.000000667 0.000000323 41 1 0.000000106 -0.000000487 0.000000235 42 1 0.000000607 -0.000000853 0.000000625 43 1 -0.000000104 -0.000001034 0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001883 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000024 Search for a local minimum. Step number 83 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 83 DE= -3.77D-11 DEPred=-4.52D-11 R= 8.36D-01 Trust test= 8.36D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00049 0.00196 0.00254 0.00316 0.00927 Eigenvalues --- 0.01230 0.01521 0.01555 0.01577 0.01824 Eigenvalues --- 0.01869 0.01960 0.01967 0.02021 0.02112 Eigenvalues --- 0.02126 0.02153 0.02171 0.02185 0.02216 Eigenvalues --- 0.02223 0.02234 0.02252 0.02304 0.02433 Eigenvalues --- 0.02454 0.02534 0.02583 0.02607 0.02707 Eigenvalues --- 0.02824 0.03637 0.04156 0.05355 0.05641 Eigenvalues --- 0.05777 0.05908 0.06599 0.06732 0.07542 Eigenvalues --- 0.07686 0.08656 0.09198 0.10321 0.12579 Eigenvalues --- 0.13075 0.14505 0.15626 0.15888 0.15942 Eigenvalues --- 0.15997 0.16003 0.16021 0.16028 0.16144 Eigenvalues --- 0.16624 0.17691 0.19751 0.20542 0.21389 Eigenvalues --- 0.21984 0.22347 0.22903 0.23077 0.23973 Eigenvalues --- 0.24188 0.24309 0.24462 0.24665 0.24994 Eigenvalues --- 0.25206 0.25929 0.26225 0.27162 0.28254 Eigenvalues --- 0.29407 0.29886 0.30895 0.31958 0.32462 Eigenvalues --- 0.33168 0.34275 0.34498 0.35023 0.35088 Eigenvalues --- 0.35314 0.35354 0.35395 0.35467 0.35491 Eigenvalues --- 0.35527 0.35620 0.35764 0.35838 0.35953 Eigenvalues --- 0.36008 0.36192 0.36874 0.40426 0.42197 Eigenvalues --- 0.42759 0.43868 0.44168 0.46036 0.46460 Eigenvalues --- 0.46929 0.48116 0.48295 0.49635 0.49764 Eigenvalues --- 0.51235 0.51664 0.52014 0.53088 0.53842 Eigenvalues --- 0.54630 0.56487 0.57256 0.59121 0.60669 Eigenvalues --- 0.64965 0.67836 1.37038 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-9.23666800D-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: 0.75734 0.24266 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 -0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R4 2.55793 0.00000 -0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 -0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 -0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 0.00000 -0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 -0.00000 -0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 -0.00000 -0.00000 0.00000 0.00000 2.05060 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96315 -0.00000 -0.00000 -0.00000 -0.00000 2.96314 R22 2.77290 -0.00000 -0.00000 0.00000 0.00000 2.77290 R23 2.79373 -0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 0.00000 -0.00000 0.00000 0.00000 2.77552 R25 2.98651 0.00000 0.00000 0.00000 0.00000 2.98652 R26 2.54025 -0.00000 -0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 -0.00000 -0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 0.00000 -0.00000 0.00000 0.00000 2.05727 R31 2.51989 0.00000 -0.00000 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D109 -0.00026 0.00000 0.00000 -0.00000 0.00000 -0.00026 D110 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.130029D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733279 5.276099 7.319215 2 9 0 -1.124128 7.878322 3.771866 3 9 0 3.834262 9.718497 3.961291 4 8 0 3.139165 5.677379 4.877612 5 1 0 3.376269 5.429700 3.957911 6 7 0 5.318350 7.406725 0.969476 7 7 0 4.494886 6.002090 2.518922 8 7 0 4.996969 7.113134 3.110061 9 7 0 2.017035 7.547516 8.471828 10 7 0 -0.448393 9.374296 15.437589 11 6 0 4.707946 6.228377 1.237018 12 6 0 5.478139 7.936515 2.169325 13 6 0 4.934108 7.260005 4.554911 14 6 0 3.530503 6.987230 5.059296 15 6 0 2.380861 8.044488 4.920583 16 6 0 1.044657 7.520229 4.566593 17 6 0 0.090948 8.347764 4.105494 18 6 0 0.283553 9.778283 4.193691 19 6 0 1.559017 10.217546 4.182561 20 6 0 2.589642 9.395838 4.384425 21 6 0 3.039724 7.615069 6.291404 22 6 0 2.290635 6.927840 7.363307 23 6 0 1.090242 5.482049 8.895668 24 6 0 1.333310 6.743636 9.357392 25 6 0 0.942632 7.293542 10.668638 26 6 0 0.246542 6.522477 11.606372 27 6 0 -0.113347 7.052191 12.832512 28 6 0 0.220981 8.374233 13.142778 29 6 0 0.916084 9.154789 12.215165 30 6 0 1.270845 8.614314 10.991133 31 6 0 -0.149475 8.927613 14.412413 32 1 0 4.412980 5.519307 0.476828 33 1 0 5.925060 8.892352 2.399104 34 1 0 0.837725 6.466664 4.694973 35 1 0 -0.579301 10.398529 4.430242 36 1 0 3.646809 8.420225 6.691239 37 1 0 0.580730 4.667180 9.387379 38 1 0 -0.020405 5.496247 11.383008 39 1 0 -0.652385 6.446769 13.551777 40 1 0 1.175029 10.179347 12.455912 41 1 0 1.809211 9.212561 10.267182 42 1 0 5.278856 8.256576 4.810854 43 1 0 5.595452 6.522453 5.016054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245953 0.000000 3 F 5.951864 5.292236 0.000000 4 O 2.845868 4.923666 4.201599 0.000000 5 H 3.744512 5.126785 4.313183 0.981536 0.000000 6 N 7.596807 7.041400 4.061744 4.797187 4.075665 7 N 5.585369 6.055033 4.040858 2.739861 1.910399 8 N 5.634124 6.204138 2.977314 2.938889 2.485854 9 N 2.562883 5.662682 5.325450 4.204162 5.167988 10 N 9.352161 11.780647 12.254184 11.749506 12.726778 11 C 6.837294 6.569692 4.512862 4.002324 3.132811 12 C 6.900953 6.794222 3.014786 4.231940 3.728407 13 C 4.671463 6.139845 2.757939 2.414676 2.476548 14 C 3.356370 4.910917 2.959341 1.379081 1.913828 15 C 3.719782 3.692168 2.415558 2.485976 2.958832 16 C 3.617630 2.337403 3.602869 2.807096 3.190174 17 C 4.739238 1.344653 3.988998 4.125378 4.396613 18 C 5.669238 2.401948 3.558809 5.043776 5.341409 19 C 5.855498 3.583282 2.339818 4.857270 5.126044 20 C 5.130166 4.058346 1.353599 3.791061 4.065826 21 C 2.869491 4.873913 3.238074 2.400695 3.214699 22 C 1.743800 5.046035 4.663075 2.909009 3.875531 23 C 1.714968 6.074447 7.058698 4.514533 5.441516 24 C 2.543188 6.206820 6.649997 4.946356 5.920684 25 C 3.989215 7.223498 7.696131 6.400994 7.377693 26 C 4.705695 8.068243 9.029593 7.372766 8.335965 27 C 6.079554 9.154206 10.069328 8.703412 9.673078 28 C 6.767523 9.479939 9.958040 9.170703 10.148295 29 C 6.299394 8.779586 8.772683 8.418678 9.386747 30 C 4.984026 7.641688 7.563663 7.035009 8.002549 31 C 8.197059 10.736489 11.212565 10.596773 11.574233 32 H 7.352428 6.861617 5.487221 4.584156 3.633282 33 H 7.406470 7.252846 2.737586 4.923440 4.573420 34 H 3.017632 2.587233 4.482404 2.439867 2.839499 35 H 6.319294 2.661154 4.490200 6.026308 6.368586 36 H 3.733829 5.619451 3.028740 3.327183 4.060482 37 H 2.444679 6.689690 8.095906 5.282432 6.154315 38 H 4.431511 8.051209 9.368444 7.234354 8.165408 39 H 6.775448 9.895380 11.082040 9.497839 10.454986 40 H 7.123141 9.273267 8.913051 9.030845 9.981013 41 H 4.918537 7.250779 6.642369 6.581318 7.521476 42 H 5.267469 6.497752 2.223920 3.351864 3.512631 43 H 4.666297 6.967003 3.798554 2.601281 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197791 6.630624 6.149572 0.000000 10 N 15.698820 14.237266 13.665020 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830938 15.431813 12 C 1.321305 2.197955 1.339576 7.200840 14.602665 13 C 3.608948 2.433211 1.453655 4.892261 12.323726 14 C 4.483190 2.890335 2.442518 3.774901 11.368319 15 C 4.964557 3.795848 3.315032 3.604260 10.971804 16 C 5.587180 4.289729 4.231782 4.024565 11.128582 17 C 6.168135 5.235844 5.155991 4.838912 11.391270 18 C 6.431876 5.899136 5.522098 5.126766 11.274936 19 C 5.688339 5.399730 4.754697 5.073130 11.463701 20 C 4.802529 4.315967 3.553866 4.522282 11.463096 21 C 5.792966 4.353254 3.768779 2.409296 9.945579 22 C 7.090660 5.402204 5.044669 1.299105 8.870257 23 C 9.187262 7.247409 7.169115 2.303202 7.766191 24 C 9.310067 7.570345 7.251763 1.377653 6.860294 25 C 10.641121 8.983554 8.579178 2.458622 5.385850 26 C 11.817304 10.044948 9.752064 3.743090 4.826389 27 C 13.052227 11.344984 10.983857 4.878467 3.505831 28 C 13.232857 11.694428 11.182837 5.072184 2.591206 29 C 12.202507 10.805760 10.184542 4.219951 3.506280 30 C 10.875393 9.433797 8.845838 2.835799 4.827455 31 C 14.591873 13.099004 12.550752 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589191 16.196242 33 H 2.149191 3.226975 2.128950 7.345694 14.520856 34 H 5.902460 4.280870 4.497686 4.101663 11.203224 35 H 7.463918 6.980629 6.605413 5.586022 11.055672 36 H 6.046470 4.896411 4.044287 2.566765 9.704616 37 H 10.040480 8.017375 8.055469 3.346273 7.734409 38 H 11.857229 9.960711 9.809691 4.102906 5.626905 39 H 13.960139 12.182612 11.890697 5.843229 3.488311 40 H 12.521691 11.278949 10.552432 4.848550 3.489127 41 H 10.100615 8.806561 8.111336 2.457410 5.644116 42 H 3.934462 3.309119 2.068724 4.954288 12.123456 43 H 4.151327 2.778074 2.083241 5.079192 12.380205 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070877 3.611974 1.516218 0.000000 15 C 4.720406 4.144178 2.695960 1.568029 0.000000 16 C 5.116115 5.057267 3.898163 2.589647 1.478376 17 C 5.834092 5.739312 4.984114 3.819860 2.449499 18 C 6.396796 5.871447 5.300930 4.368287 2.816579 19 C 5.874133 4.961424 4.502991 3.884631 2.437680 20 C 4.942285 3.921696 3.176061 2.672463 1.468741 21 C 5.500245 4.800076 2.594257 1.467357 1.580396 22 C 6.622994 6.176978 3.871094 2.617110 2.687368 23 C 8.502923 8.397722 6.064537 4.789384 4.902356 24 C 8.808753 8.382772 6.024633 4.833283 4.740765 25 C 10.211152 9.655183 7.301415 6.185113 5.972651 26 C 11.292215 10.882416 8.499431 7.339251 7.181338 27 C 12.584872 12.072709 9.697354 8.585147 8.354900 28 C 12.902894 12.175631 9.859337 8.844173 8.507544 29 C 11.977554 11.100245 8.855180 7.920856 7.522584 30 C 10.613629 9.797195 7.528519 6.552873 6.197452 31 C 14.299351 13.510940 11.215796 10.236607 9.862928 32 H 1.080589 3.137197 4.464567 4.892093 5.500273 33 H 3.150964 1.079889 2.879938 4.054628 4.431487 34 H 5.195463 5.483868 4.174848 2.766726 2.218490 35 H 7.452638 6.918514 6.345356 5.378025 3.813725 36 H 5.973168 4.902596 2.750845 2.174911 2.208852 37 H 9.268205 9.315228 7.001956 5.728534 5.882087 38 H 11.217595 11.003675 8.618640 7.404142 7.350004 39 H 13.432577 13.013949 10.621386 9.482135 9.287131 40 H 12.407870 11.373694 9.223830 8.393318 7.924193 41 H 9.942428 8.981348 6.797610 5.919208 5.502481 42 H 4.148715 2.668301 1.085132 2.174787 2.907817 43 H 3.892975 3.180754 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638988 3.743036 4.083670 3.662320 2.647693 22 C 3.118493 4.179492 4.711674 4.634067 3.879969 23 C 4.785097 5.670686 6.420044 6.697616 6.157699 24 C 4.861910 5.630197 6.080697 6.236815 5.774335 25 C 6.107107 6.701612 6.966581 7.141353 6.828150 26 C 7.154788 7.721337 8.096263 8.395779 8.118057 27 C 8.359752 8.825026 9.067432 9.361513 9.174367 28 C 8.657870 9.038258 9.058776 9.245195 9.130333 29 C 7.822338 8.191391 8.070494 8.128071 8.011204 30 C 6.520958 6.991082 6.966690 7.000718 6.782227 31 C 10.017327 10.326015 10.263207 10.451447 10.405890 32 H 5.663520 6.312476 7.000437 6.629555 5.798393 33 H 5.513534 6.102885 5.985985 4.898896 3.914078 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181819 1.088659 2.160210 3.324107 36 H 3.477831 4.397212 4.403811 3.725950 2.718605 37 H 5.620951 6.456383 7.292878 7.671619 7.171156 38 H 7.189881 7.817017 8.373440 8.753952 8.426110 39 H 9.206834 9.664294 9.977411 10.338823 10.161107 40 H 8.326419 8.617389 8.319847 8.282345 8.231884 41 H 5.995436 6.454975 6.287683 6.172132 5.937129 42 H 4.304685 5.236434 5.258282 4.251747 2.951547 43 H 4.680523 5.870302 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365238 0.000000 25 C 4.864294 3.588323 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447347 6.306965 5.211362 4.269107 2.794645 29 C 6.478544 5.512641 4.953626 3.762260 2.420059 30 C 5.120047 4.128594 3.772887 2.484442 1.398630 31 C 8.822956 7.722896 6.621426 5.702775 4.228325 32 H 6.331456 7.342473 9.050903 9.478806 10.911655 33 H 5.010650 6.458457 8.786977 8.609234 9.786009 34 H 2.952325 3.073050 4.321929 4.696857 6.031534 35 H 4.930406 5.374485 6.848298 6.425973 7.132658 36 H 1.084756 2.125581 4.475312 3.907889 4.939807 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932082 6.144225 5.894670 4.629254 3.402385 41 H 4.457909 3.726152 4.039145 2.673909 2.143539 42 H 2.759941 4.148496 6.475198 6.207038 7.351456 43 H 3.058116 4.073788 6.035790 6.087856 7.361727 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421107 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452467 1.433680 2.452534 3.717609 32 H 11.926119 13.247652 13.643671 12.776289 11.401872 33 H 11.074098 12.194447 12.175036 11.023328 9.775581 34 H 6.936861 8.213825 8.682430 7.986578 6.666455 35 H 8.197722 9.056116 8.980340 8.024219 7.046400 36 H 6.270709 7.329770 7.304846 6.205658 4.916499 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631938 9.740297 9.747661 8.640855 7.374821 43 H 8.487822 9.693711 9.917544 8.980694 7.666791 31 32 33 34 35 31 C 0.000000 32 H 15.054337 0.000000 33 H 13.461827 4.166409 0.000000 34 H 10.072709 5.610052 6.085717 0.000000 35 H 10.099113 8.022416 6.978595 4.187793 0.000000 36 H 8.618917 6.900815 4.882187 3.961367 5.185151 37 H 6.628382 9.737052 9.759607 5.032182 7.665979 38 H 4.579107 11.772859 11.295690 6.812335 8.525591 39 H 2.673611 14.052487 13.176713 8.981302 9.941033 40 H 2.673770 13.255140 11.196362 8.609875 8.218095 41 H 4.593537 10.782892 8.885347 6.287547 6.417272 42 H 11.050203 5.198669 2.576495 4.789661 6.249066 43 H 11.273000 4.796781 3.545912 4.768875 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634064 2.243045 0.000000 39 H 8.333341 4.693583 2.450805 0.000000 40 H 6.514266 6.336645 4.950920 4.297964 0.000000 41 H 4.097796 4.789959 4.289936 4.949507 2.475359 42 H 2.495237 7.476679 8.882274 10.717217 8.887370 43 H 3.194525 6.906371 8.551553 10.578268 9.394919 41 42 43 41 H 0.000000 42 H 6.536349 0.000000 43 H 7.010467 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202195 0.0637653 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4154747584 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000004 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1740. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3426 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1740. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 1143 252. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001007 0.000000119 -0.000000503 2 9 0.000000639 0.000001921 -0.000000488 3 9 0.000001331 -0.000000112 0.000000689 4 8 -0.000000439 -0.000000017 -0.000000190 5 1 -0.000000398 0.000000069 -0.000000226 6 7 0.000000879 -0.000000144 0.000000506 7 7 0.000000082 -0.000000114 0.000000054 8 7 0.000000422 -0.000000400 0.000000374 9 7 -0.000000244 -0.000000247 -0.000000046 10 7 -0.000000602 -0.000000610 -0.000000133 11 6 0.000000379 0.000000044 0.000000139 12 6 0.000000876 -0.000000403 0.000000561 13 6 0.000000233 -0.000000670 0.000000372 14 6 0.000000067 -0.000000150 0.000000127 15 6 0.000000496 0.000000280 0.000000153 16 6 0.000000339 0.000000917 -0.000000189 17 6 0.000000723 0.000001362 -0.000000190 18 6 0.000001311 0.000001272 0.000000096 19 6 0.000001490 0.000000745 0.000000384 20 6 0.000001150 0.000000309 0.000000456 21 6 0.000000121 -0.000000226 0.000000123 22 6 -0.000000354 -0.000000123 -0.000000138 23 6 -0.000001195 0.000000062 -0.000000581 24 6 -0.000000733 -0.000000156 -0.000000258 25 6 -0.000000735 -0.000000228 -0.000000249 26 6 -0.000001191 -0.000000117 -0.000000551 27 6 -0.000001210 -0.000000329 -0.000000518 28 6 -0.000000646 -0.000000438 -0.000000229 29 6 -0.000000124 -0.000000459 0.000000018 30 6 -0.000000228 -0.000000442 0.000000041 31 6 -0.000000760 -0.000000390 0.000000130 32 1 0.000000210 0.000000314 -0.000000030 33 1 0.000001244 -0.000000643 0.000000859 34 1 -0.000000098 0.000000944 -0.000000425 35 1 0.000001523 0.000001571 0.000000079 36 1 0.000000365 -0.000000567 0.000000396 37 1 -0.000001570 0.000000168 -0.000000808 38 1 -0.000001590 0.000000047 -0.000000756 39 1 -0.000001557 -0.000000127 -0.000000662 40 1 0.000000188 -0.000000658 0.000000366 41 1 0.000000137 -0.000000506 0.000000274 42 1 0.000000607 -0.000000849 0.000000624 43 1 -0.000000128 -0.000001018 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001921 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000052 Search for a local minimum. Step number 84 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 84 DE= 1.36D-11 DEPred=-3.13D-12 R=-4.36D+00 Trust test=-4.36D+00 RLast= 2.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00043 0.00203 0.00280 0.00333 0.00928 Eigenvalues --- 0.01200 0.01520 0.01530 0.01584 0.01824 Eigenvalues --- 0.01868 0.01961 0.01976 0.02020 0.02113 Eigenvalues --- 0.02127 0.02165 0.02172 0.02188 0.02217 Eigenvalues --- 0.02224 0.02234 0.02254 0.02303 0.02427 Eigenvalues --- 0.02461 0.02532 0.02583 0.02620 0.02702 Eigenvalues --- 0.02829 0.03614 0.04213 0.05330 0.05610 Eigenvalues --- 0.05764 0.05899 0.06585 0.06730 0.07535 Eigenvalues --- 0.07708 0.08475 0.09187 0.10201 0.12506 Eigenvalues --- 0.13069 0.14527 0.15559 0.15888 0.15939 Eigenvalues --- 0.15997 0.16002 0.16012 0.16022 0.16141 Eigenvalues --- 0.16532 0.17697 0.19766 0.20560 0.21378 Eigenvalues --- 0.21990 0.22360 0.22916 0.23087 0.23989 Eigenvalues --- 0.24169 0.24323 0.24431 0.24705 0.24991 Eigenvalues --- 0.25195 0.25883 0.26247 0.27202 0.28284 Eigenvalues --- 0.29326 0.29849 0.30815 0.31947 0.32442 Eigenvalues --- 0.33180 0.34249 0.34443 0.35024 0.35107 Eigenvalues --- 0.35305 0.35354 0.35411 0.35467 0.35495 Eigenvalues --- 0.35529 0.35605 0.35772 0.35839 0.35958 Eigenvalues --- 0.36005 0.36187 0.36874 0.40389 0.42181 Eigenvalues --- 0.42760 0.43552 0.44240 0.46026 0.46431 Eigenvalues --- 0.46927 0.48157 0.48344 0.49555 0.49713 Eigenvalues --- 0.51254 0.51648 0.51960 0.53105 0.54027 Eigenvalues --- 0.54796 0.56423 0.57415 0.59103 0.60632 Eigenvalues --- 0.64981 0.67786 1.33174 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-7.81456353D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45338 0.54662 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003182 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 -0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 -0.00000 -0.00000 0.00000 -0.00000 2.54103 R4 2.55793 -0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 0.00000 -0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 -0.00000 -0.00000 0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 -0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 -0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R18 2.86524 0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 0.00000 -0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96314 -0.00000 0.00000 0.00000 0.00000 2.96315 R22 2.77290 -0.00000 -0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 0.00000 -0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 -0.00000 -0.00000 -0.00000 -0.00000 2.77552 R25 2.98652 0.00000 -0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 -0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 -0.00000 -0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 -0.00000 -0.00000 0.00000 0.00000 2.05727 R31 2.51989 0.00000 0.00000 0.00000 0.00000 2.51989 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 -0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 -0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 0.00000 0.00000 2.70926 R45 2.61590 0.00000 -0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 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-0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 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 0.000136 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.762044D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733236 5.276117 7.319202 2 9 0 -1.124125 7.878290 3.771806 3 9 0 3.834250 9.718503 3.961294 4 8 0 3.139166 5.677384 4.877620 5 1 0 3.376279 5.429702 3.957922 6 7 0 5.318369 7.406725 0.969493 7 7 0 4.494908 6.002090 2.518939 8 7 0 4.996977 7.113141 3.110077 9 7 0 2.017021 7.547523 8.471828 10 7 0 -0.448329 9.374276 15.437624 11 6 0 4.707975 6.228372 1.237037 12 6 0 5.478145 7.936523 2.169341 13 6 0 4.934102 7.260019 4.554926 14 6 0 3.530495 6.987238 5.059300 15 6 0 2.380846 8.044488 4.920571 16 6 0 1.044651 7.520218 4.566567 17 6 0 0.090943 8.347743 4.105449 18 6 0 0.283536 9.778264 4.193640 19 6 0 1.558998 10.217536 4.182526 20 6 0 2.589625 9.395837 4.384410 21 6 0 3.039700 7.615081 6.291400 22 6 0 2.290610 6.927851 7.363302 23 6 0 1.090207 5.482063 8.895659 24 6 0 1.333291 6.743645 9.357390 25 6 0 0.942628 7.293546 10.668643 26 6 0 0.246522 6.522486 11.606370 27 6 0 -0.113350 7.052194 12.832517 28 6 0 0.221011 8.374224 13.142798 29 6 0 0.916130 9.154774 12.215191 30 6 0 1.270874 8.614306 10.991152 31 6 0 -0.149427 8.927597 14.412441 32 1 0 4.413023 5.519296 0.476848 33 1 0 5.925055 8.892365 2.399119 34 1 0 0.837725 6.466652 4.694951 35 1 0 -0.579326 10.398505 4.430172 36 1 0 3.646776 8.420242 6.691236 37 1 0 0.580689 4.667197 9.387367 38 1 0 -0.020452 5.496266 11.382994 39 1 0 -0.652400 6.446777 13.551776 40 1 0 1.175101 10.179323 12.455950 41 1 0 1.809253 9.212548 10.267207 42 1 0 5.278843 8.256593 4.810867 43 1 0 5.595446 6.522473 5.016078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245935 0.000000 3 F 5.951857 5.292236 0.000000 4 O 2.845870 4.923664 4.201600 0.000000 5 H 3.744513 5.126779 4.313185 0.981536 0.000000 6 N 7.596807 7.041382 4.061748 4.797187 4.075665 7 N 5.585373 6.055025 4.040864 2.739862 1.910401 8 N 5.634128 6.204130 2.977317 2.938889 2.485855 9 N 2.562883 5.662721 5.325447 4.204160 5.167987 10 N 9.352161 11.780746 12.254188 11.749503 12.726777 11 C 6.837295 6.569679 4.512869 4.002324 3.132812 12 C 6.900955 6.794207 3.014787 4.231939 3.728407 13 C 4.671471 6.139841 2.757938 2.414676 2.476548 14 C 3.356372 4.910917 2.959340 1.379081 1.913828 15 C 3.719773 3.692168 2.415558 2.485976 2.958832 16 C 3.617615 2.337402 3.602870 2.807095 3.190171 17 C 4.739221 1.344653 3.988999 4.125377 4.396608 18 C 5.669224 2.401948 3.558809 5.043775 5.341406 19 C 5.855487 3.583282 2.339818 4.857270 5.126043 20 C 5.130156 4.058346 1.353599 3.791061 4.065826 21 C 2.869491 4.873917 3.238069 2.400695 3.214698 22 C 1.743800 5.046047 4.663070 2.909009 3.875531 23 C 1.714968 6.074457 7.058693 4.514534 5.441517 24 C 2.543188 6.206856 6.649994 4.946356 5.920684 25 C 3.989215 7.223555 7.696130 6.400993 7.377692 26 C 4.705695 8.068287 9.029590 7.372765 8.335964 27 C 6.079554 9.154266 10.069327 8.703411 9.673077 28 C 6.767523 9.480022 9.958042 9.170700 10.148294 29 C 6.299394 8.779681 8.772687 8.418675 9.386746 30 C 4.984025 7.641773 7.563667 7.035006 8.002547 31 C 8.197059 10.736581 11.212568 10.596770 11.574231 32 H 7.352428 6.861604 5.487229 4.584157 3.633283 33 H 7.406471 7.252831 2.737583 4.923439 4.573420 34 H 3.017616 2.587232 4.482404 2.439866 2.839496 35 H 6.319280 2.661153 4.490200 6.026307 6.368582 36 H 3.733832 5.619456 3.028731 3.327183 4.060481 37 H 2.444679 6.689696 8.095901 5.282433 6.154316 38 H 4.431511 8.051231 9.368439 7.234354 8.165409 39 H 6.775448 9.895432 11.082038 9.497838 10.454986 40 H 7.123141 9.273378 8.913058 9.030842 9.981010 41 H 4.918537 7.250874 6.642375 6.581315 7.521474 42 H 5.267477 6.497750 2.223917 3.351864 3.512632 43 H 4.666310 6.967000 3.798552 2.601280 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197789 6.630624 6.149569 0.000000 10 N 15.698817 14.237263 13.665010 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431813 12 C 1.321305 2.197955 1.339576 7.200836 14.602656 13 C 3.608948 2.433211 1.453655 4.892254 12.323708 14 C 4.483189 2.890336 2.442518 3.774900 11.368315 15 C 4.964554 3.795851 3.315032 3.604271 10.971826 16 C 5.587171 4.289728 4.231779 4.024588 11.128630 17 C 6.168122 5.235839 5.155985 4.838945 11.391346 18 C 6.431863 5.899133 5.522093 5.126799 11.275017 19 C 5.688331 5.399729 4.754694 5.073152 11.463756 20 C 4.802527 4.315970 3.553866 4.522292 11.463123 21 C 5.792964 4.353255 3.768779 2.409295 9.945579 22 C 7.090658 5.402205 5.044668 1.299105 8.870257 23 C 9.187262 7.247411 7.169116 2.303202 7.766191 24 C 9.310066 7.570345 7.251761 1.377653 6.860295 25 C 10.641119 8.983553 8.579173 2.458622 5.385850 26 C 11.817303 10.044948 9.752061 3.743090 4.826389 27 C 13.052226 11.344983 10.983852 4.878467 3.505832 28 C 13.232855 11.694425 11.182829 5.072184 2.591206 29 C 12.202504 10.805757 10.184532 4.219951 3.506280 30 C 10.875390 9.433794 8.845829 2.835799 4.827455 31 C 14.591870 13.099001 12.550743 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589193 16.196247 33 H 2.149191 3.226975 2.128950 7.345688 14.520843 34 H 5.902453 4.280869 4.497683 4.101685 11.203269 35 H 7.463903 6.980625 6.605409 5.586063 11.055777 36 H 6.046469 4.896412 4.044287 2.566758 9.704605 37 H 10.040479 8.017378 8.055471 3.346273 7.734409 38 H 11.857228 9.960713 9.809691 4.102906 5.626906 39 H 13.960137 12.182611 11.890693 5.843229 3.488312 40 H 12.521688 11.278944 10.552419 4.848549 3.489127 41 H 10.100612 8.806556 8.111326 2.457409 5.644116 42 H 3.934462 3.309119 2.068724 4.954281 12.123435 43 H 4.151328 2.778072 2.083241 5.079180 12.380171 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070877 3.611973 1.516218 0.000000 15 C 4.720406 4.144175 2.695961 1.568029 0.000000 16 C 5.116110 5.057259 3.898162 2.589647 1.478376 17 C 5.834082 5.739300 4.984112 3.819859 2.449499 18 C 6.396788 5.871436 5.300929 4.368287 2.816579 19 C 5.874129 4.961416 4.502990 3.884632 2.437680 20 C 4.942286 3.921693 3.176061 2.672463 1.468741 21 C 5.500245 4.800074 2.594258 1.467357 1.580395 22 C 6.622994 6.176976 3.871094 2.617110 2.687370 23 C 8.502924 8.397721 6.064538 4.789385 4.902356 24 C 8.808753 8.382769 6.024628 4.833282 4.740772 25 C 10.211152 9.655178 7.301406 6.185112 5.972664 26 C 11.292216 10.882412 8.499425 7.339250 7.181346 27 C 12.584873 12.072704 9.697344 8.585146 8.354912 28 C 12.902894 12.175623 9.859322 8.844170 8.507563 29 C 11.977554 11.100236 8.855161 7.920852 7.522607 30 C 10.613629 9.797187 7.528503 6.552870 6.197474 31 C 14.299351 13.510932 11.215779 10.236604 9.862948 32 H 1.080589 3.137197 4.464567 4.892093 5.500274 33 H 3.150964 1.079889 2.879938 4.054626 4.431482 34 H 5.195459 5.483861 4.174847 2.766726 2.218490 35 H 7.452629 6.918502 6.345357 5.378027 3.813726 36 H 5.973168 4.902595 2.750845 2.174911 2.208852 37 H 9.268206 9.315228 7.001959 5.728535 5.882085 38 H 11.217596 11.003673 8.618640 7.404142 7.350005 39 H 13.432578 13.013945 10.621379 9.482134 9.287140 40 H 12.407870 11.373684 9.223807 8.393314 7.924221 41 H 9.942428 8.981339 6.797589 5.919203 5.502508 42 H 4.148715 2.668301 1.085132 2.174787 2.907818 43 H 3.892975 3.180756 1.092709 2.117049 3.557992 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743039 4.083674 3.662322 2.647692 22 C 3.118499 4.179502 4.711683 4.634072 3.879970 23 C 4.785100 5.670692 6.420050 6.697619 6.157698 24 C 4.861930 5.630225 6.080725 6.236833 5.774342 25 C 6.107137 6.701657 6.966627 7.141383 6.828163 26 C 7.154810 7.721371 8.096297 8.395800 8.118065 27 C 8.359781 8.825072 9.067479 9.361543 9.174380 28 C 8.657912 9.038323 9.058845 9.245242 9.130356 29 C 7.822388 8.191468 8.070577 8.128128 8.011232 30 C 6.521004 6.991151 6.966765 7.000769 6.782252 31 C 10.017373 10.326087 10.263283 10.451499 10.405915 32 H 5.663516 6.312467 7.000429 6.629553 5.798395 33 H 5.513525 6.102872 5.985971 4.898885 3.914071 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477832 4.397215 4.403816 3.725952 2.718603 37 H 5.620952 6.456386 7.292881 7.671618 7.171153 38 H 7.189889 7.817032 8.373454 8.753959 8.426111 39 H 9.206859 9.664333 9.977450 10.338848 10.161117 40 H 8.326477 8.617479 8.319946 8.282415 8.231919 41 H 5.995489 6.455055 6.287771 6.172194 5.937161 42 H 4.304685 5.236433 5.258283 4.251748 2.951548 43 H 4.680522 5.870300 6.284343 5.535452 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615456 2.219634 1.365238 0.000000 25 C 4.864294 3.588323 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975517 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331456 7.342473 9.050904 9.478808 10.911658 33 H 5.010647 6.458454 8.786976 8.609229 9.786002 34 H 2.952327 3.073057 4.321933 4.696876 6.031563 35 H 4.930412 5.374498 6.848307 6.426008 7.132716 36 H 1.084756 2.125580 4.475312 3.907885 4.939800 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869495 5.064265 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457908 3.726152 4.039144 2.673909 2.143539 42 H 2.759941 4.148496 6.475199 6.207033 7.351446 43 H 3.058117 4.073786 6.035792 6.087846 7.361709 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717609 32 H 11.926121 13.247656 13.643675 12.776293 11.401876 33 H 11.074093 12.194440 12.175025 11.023315 9.775570 34 H 6.936883 8.213853 8.682470 7.986624 6.666497 35 H 8.197765 9.056176 8.980429 8.024324 7.046493 36 H 6.270705 7.329764 7.304836 6.205646 4.916488 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631931 9.740287 9.747644 8.640834 7.374802 43 H 8.487811 9.693693 9.917516 8.980660 7.666760 31 32 33 34 35 31 C 0.000000 32 H 15.054342 0.000000 33 H 13.461816 4.166409 0.000000 34 H 10.072752 5.610047 6.085710 0.000000 35 H 10.099211 8.022406 6.978582 4.187793 0.000000 36 H 8.618907 6.900815 4.882185 3.961369 5.185159 37 H 6.628382 9.737053 9.759606 5.032184 7.665984 38 H 4.579107 11.772860 11.295688 6.812344 8.525610 39 H 2.673611 14.052490 13.176707 8.981326 9.941084 40 H 2.673770 13.255145 11.196347 8.609928 8.218221 41 H 4.593537 10.782896 8.885334 6.287595 6.417381 42 H 11.050184 5.198669 2.576495 4.789662 6.249069 43 H 11.272969 4.796780 3.545914 4.768874 7.314009 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634063 2.243045 0.000000 39 H 8.333336 4.693583 2.450805 0.000000 40 H 6.514251 6.336645 4.950920 4.297965 0.000000 41 H 4.097781 4.789959 4.289936 4.949507 2.475359 42 H 2.495238 7.476681 8.882273 10.717209 8.887344 43 H 3.194527 6.906374 8.551551 10.578254 9.394877 41 42 43 41 H 0.000000 42 H 6.536325 0.000000 43 H 7.010430 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202183 0.0637651 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4146786772 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000012 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2100 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2126. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2746 1230. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001003 0.000000065 -0.000000511 2 9 0.000000655 0.000001915 -0.000000454 3 9 0.000001244 -0.000000113 0.000000704 4 8 -0.000000442 -0.000000016 -0.000000246 5 1 -0.000000378 0.000000071 -0.000000191 6 7 0.000000878 -0.000000126 0.000000420 7 7 0.000000093 -0.000000075 0.000000061 8 7 0.000000363 -0.000000384 0.000000350 9 7 -0.000000327 -0.000000251 -0.000000078 10 7 -0.000000604 -0.000000699 -0.000000338 11 6 0.000000344 0.000000037 0.000000191 12 6 0.000000939 -0.000000500 0.000000666 13 6 0.000000229 -0.000000677 0.000000409 14 6 -0.000000027 -0.000000196 0.000000059 15 6 0.000000638 0.000000386 0.000000066 16 6 0.000000297 0.000000913 -0.000000196 17 6 0.000000695 0.000001414 -0.000000224 18 6 0.000001352 0.000001209 0.000000135 19 6 0.000001555 0.000000692 0.000000418 20 6 0.000001101 0.000000394 0.000000331 21 6 0.000000155 -0.000000293 0.000000277 22 6 -0.000000309 -0.000000111 -0.000000075 23 6 -0.000001109 0.000000072 -0.000000573 24 6 -0.000000737 -0.000000130 -0.000000277 25 6 -0.000000710 -0.000000209 -0.000000250 26 6 -0.000001143 -0.000000117 -0.000000529 27 6 -0.000001149 -0.000000195 -0.000000466 28 6 -0.000000709 -0.000000464 -0.000000183 29 6 -0.000000228 -0.000000496 0.000000094 30 6 -0.000000262 -0.000000467 0.000000026 31 6 -0.000000709 -0.000000329 0.000000202 32 1 0.000000195 0.000000335 -0.000000056 33 1 0.000001232 -0.000000633 0.000000841 34 1 -0.000000102 0.000000907 -0.000000427 35 1 0.000001529 0.000001600 0.000000117 36 1 0.000000363 -0.000000539 0.000000386 37 1 -0.000001580 0.000000157 -0.000000817 38 1 -0.000001556 0.000000013 -0.000000748 39 1 -0.000001524 -0.000000137 -0.000000661 40 1 0.000000137 -0.000000653 0.000000335 41 1 0.000000112 -0.000000489 0.000000244 42 1 0.000000605 -0.000000854 0.000000624 43 1 -0.000000104 -0.000001026 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001915 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000032 Search for a local minimum. Step number 85 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 85 DE= -2.50D-11 DEPred=-2.76D-11 R= 9.06D-01 Trust test= 9.06D-01 RLast= 7.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00047 0.00192 0.00213 0.00371 0.00914 Eigenvalues --- 0.01256 0.01536 0.01558 0.01581 0.01824 Eigenvalues --- 0.01868 0.01961 0.01969 0.02017 0.02110 Eigenvalues --- 0.02125 0.02154 0.02171 0.02187 0.02217 Eigenvalues --- 0.02224 0.02234 0.02252 0.02299 0.02429 Eigenvalues --- 0.02456 0.02534 0.02582 0.02610 0.02697 Eigenvalues --- 0.02815 0.03669 0.04149 0.05313 0.05620 Eigenvalues --- 0.05770 0.05899 0.06586 0.06728 0.07542 Eigenvalues --- 0.07746 0.08573 0.09196 0.10275 0.12583 Eigenvalues --- 0.13136 0.14460 0.15621 0.15889 0.15941 Eigenvalues --- 0.15998 0.16001 0.16016 0.16022 0.16130 Eigenvalues --- 0.16582 0.17680 0.19707 0.20547 0.21337 Eigenvalues --- 0.21994 0.22383 0.22909 0.23053 0.23976 Eigenvalues --- 0.24163 0.24319 0.24427 0.24678 0.24992 Eigenvalues --- 0.25196 0.25894 0.26230 0.27144 0.28233 Eigenvalues --- 0.29339 0.29826 0.30830 0.31876 0.32465 Eigenvalues --- 0.33168 0.34255 0.34446 0.35020 0.35121 Eigenvalues --- 0.35303 0.35355 0.35407 0.35468 0.35493 Eigenvalues --- 0.35530 0.35607 0.35769 0.35834 0.35957 Eigenvalues --- 0.36007 0.36185 0.36865 0.40329 0.42177 Eigenvalues --- 0.42760 0.43850 0.44173 0.46040 0.46488 Eigenvalues --- 0.46931 0.48130 0.48311 0.49552 0.49840 Eigenvalues --- 0.51262 0.51575 0.51954 0.53053 0.53787 Eigenvalues --- 0.54629 0.56476 0.57252 0.59115 0.60667 Eigenvalues --- 0.64970 0.67809 1.33713 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.57097102D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74633 0.25367 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001456 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 -0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 -0.00000 -0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 -0.00000 -0.00000 0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 -0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 -0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 -0.00000 -0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 -0.00000 -0.00000 0.00000 -0.00000 2.60339 R15 2.18741 -0.00000 -0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 0.00000 2.86524 R19 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96315 0.00000 -0.00000 -0.00000 -0.00000 2.96314 R22 2.77290 0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98651 0.00000 0.00000 0.00000 0.00000 2.98652 R26 2.54025 0.00000 -0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 -0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 -0.00000 -0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 0.00000 -0.00000 0.00000 0.00000 2.05727 R31 2.51989 -0.00000 -0.00000 -0.00000 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D110 3.14140 -0.00000 -0.00000 0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 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 0.000070 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.659022D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733260 5.276107 7.319209 2 9 0 -1.124128 7.878304 3.771837 3 9 0 3.834254 9.718501 3.961291 4 8 0 3.139166 5.677382 4.877616 5 1 0 3.376276 5.429701 3.957917 6 7 0 5.318360 7.406724 0.969485 7 7 0 4.494900 6.002089 2.518931 8 7 0 4.996974 7.113138 3.110069 9 7 0 2.017026 7.547520 8.471827 10 7 0 -0.448360 9.374285 15.437607 11 6 0 4.707963 6.228373 1.237028 12 6 0 5.478141 7.936520 2.169332 13 6 0 4.934105 7.260014 4.554918 14 6 0 3.530499 6.987235 5.059298 15 6 0 2.380853 8.044488 4.920576 16 6 0 1.044654 7.520223 4.566580 17 6 0 0.090944 8.347752 4.105473 18 6 0 0.283543 9.778273 4.193667 19 6 0 1.559005 10.217541 4.182543 20 6 0 2.589632 9.395837 4.384416 21 6 0 3.039711 7.615076 6.291401 22 6 0 2.290623 6.927846 7.363304 23 6 0 1.090227 5.482056 8.895664 24 6 0 1.333301 6.743641 9.357390 25 6 0 0.942630 7.293544 10.668640 26 6 0 0.246527 6.522484 11.606368 27 6 0 -0.113353 7.052195 12.832512 28 6 0 0.220997 8.374228 13.142788 29 6 0 0.916112 9.154780 12.215180 30 6 0 1.270864 8.614309 10.991144 31 6 0 -0.149450 8.927605 14.412427 32 1 0 4.413006 5.519298 0.476840 33 1 0 5.925053 8.892361 2.399110 34 1 0 0.837725 6.466657 4.694962 35 1 0 -0.579315 10.398516 4.430210 36 1 0 3.646792 8.420235 6.691237 37 1 0 0.580713 4.667188 9.387374 38 1 0 -0.020438 5.496260 11.382996 39 1 0 -0.652402 6.446776 13.551772 40 1 0 1.175074 10.179332 12.455935 41 1 0 1.809240 9.212552 10.267198 42 1 0 5.278848 8.256587 4.810860 43 1 0 5.595449 6.522466 5.016066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245944 0.000000 3 F 5.951861 5.292236 0.000000 4 O 2.845869 4.923665 4.201600 0.000000 5 H 3.744512 5.126784 4.313185 0.981536 0.000000 6 N 7.596806 7.041393 4.061747 4.797187 4.075665 7 N 5.585371 6.055033 4.040863 2.739862 1.910400 8 N 5.634125 6.204135 2.977316 2.938889 2.485854 9 N 2.562883 5.662700 5.325449 4.204161 5.167988 10 N 9.352161 11.780697 12.254187 11.749504 12.726778 11 C 6.837294 6.569689 4.512867 4.002324 3.132811 12 C 6.900953 6.794215 3.014786 4.231939 3.728407 13 C 4.671466 6.139843 2.757939 2.414676 2.476547 14 C 3.356371 4.910917 2.959341 1.379081 1.913828 15 C 3.719778 3.692168 2.415558 2.485976 2.958833 16 C 3.617623 2.337403 3.602870 2.807096 3.190175 17 C 4.739230 1.344653 3.988998 4.125378 4.396613 18 C 5.669231 2.401948 3.558809 5.043776 5.341409 19 C 5.855493 3.583282 2.339818 4.857270 5.126045 20 C 5.130161 4.058346 1.353599 3.791061 4.065827 21 C 2.869491 4.873915 3.238072 2.400695 3.214699 22 C 1.743800 5.046041 4.663073 2.909009 3.875531 23 C 1.714968 6.074452 7.058696 4.514534 5.441517 24 C 2.543188 6.206836 6.649997 4.946356 5.920684 25 C 3.989215 7.223525 7.696132 6.400993 7.377693 26 C 4.705695 8.068260 9.029592 7.372765 8.335965 27 C 6.079554 9.154231 10.069328 8.703411 9.673078 28 C 6.767523 9.479980 9.958042 9.170701 10.148295 29 C 6.299394 8.779636 8.772686 8.418676 9.386747 30 C 4.984025 7.641733 7.563667 7.035007 8.002548 31 C 8.197059 10.736535 11.212567 10.596772 11.574232 32 H 7.352428 6.861616 5.487227 4.584157 3.633282 33 H 7.406470 7.252837 2.737583 4.923439 4.573419 34 H 3.017625 2.587232 4.482404 2.439867 2.839499 35 H 6.319287 2.661154 4.490200 6.026307 6.368586 36 H 3.733831 5.619453 3.028737 3.327183 4.060482 37 H 2.444679 6.689694 8.095905 5.282432 6.154315 38 H 4.431512 8.051212 9.368441 7.234354 8.165409 39 H 6.775448 9.895399 11.082039 9.497839 10.454986 40 H 7.123141 9.273328 8.913057 9.030843 9.981012 41 H 4.918537 7.250833 6.642374 6.581316 7.521475 42 H 5.267473 6.497751 2.223919 3.351864 3.512631 43 H 4.666303 6.967002 3.798553 2.601281 2.690454 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197790 6.630625 6.149571 0.000000 10 N 15.698819 14.237265 13.665015 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431814 12 C 1.321305 2.197955 1.339576 7.200838 14.602661 13 C 3.608948 2.433211 1.453655 4.892257 12.323717 14 C 4.483190 2.890336 2.442518 3.774901 11.368317 15 C 4.964556 3.795852 3.315032 3.604265 10.971816 16 C 5.587176 4.289731 4.231781 4.024576 11.128606 17 C 6.168130 5.235846 5.155990 4.838927 11.391308 18 C 6.431872 5.899138 5.522097 5.126780 11.274976 19 C 5.688337 5.399733 4.754697 5.073140 11.463728 20 C 4.802529 4.315971 3.553867 4.522287 11.463110 21 C 5.792965 4.353255 3.768779 2.409295 9.945579 22 C 7.090659 5.402205 5.044668 1.299105 8.870257 23 C 9.187262 7.247410 7.169115 2.303202 7.766191 24 C 9.310067 7.570346 7.251762 1.377653 6.860295 25 C 10.641120 8.983554 8.579175 2.458622 5.385850 26 C 11.817304 10.044949 9.752062 3.743090 4.826389 27 C 13.052227 11.344984 10.983854 4.878467 3.505832 28 C 13.232857 11.694427 11.182833 5.072184 2.591206 29 C 12.202506 10.805759 10.184536 4.219951 3.506280 30 C 10.875392 9.433795 8.845833 2.835799 4.827455 31 C 14.591872 13.099003 12.550748 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589193 16.196246 33 H 2.149191 3.226975 2.128950 7.345690 14.520849 34 H 5.902456 4.280871 4.497685 4.101674 11.203247 35 H 7.463914 6.980631 6.605413 5.586039 11.055723 36 H 6.046470 4.896412 4.044287 2.566762 9.704611 37 H 10.040479 8.017376 8.055470 3.346273 7.734409 38 H 11.857228 9.960712 9.809691 4.102906 5.626906 39 H 13.960138 12.182612 11.890696 5.843229 3.488311 40 H 12.521690 11.278947 10.552425 4.848550 3.489127 41 H 10.100614 8.806559 8.111330 2.457409 5.644116 42 H 3.934462 3.309119 2.068724 4.954285 12.123445 43 H 4.151327 2.778072 2.083241 5.079186 12.380186 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070877 3.611973 1.516218 0.000000 15 C 4.720408 4.144176 2.695960 1.568029 0.000000 16 C 5.116115 5.057263 3.898163 2.589647 1.478376 17 C 5.834091 5.739307 4.984113 3.819860 2.449499 18 C 6.396796 5.871442 5.300930 4.368287 2.816579 19 C 5.874135 4.961421 4.502990 3.884631 2.437680 20 C 4.942288 3.921694 3.176061 2.672463 1.468741 21 C 5.500245 4.800075 2.594257 1.467357 1.580396 22 C 6.622995 6.176977 3.871094 2.617110 2.687369 23 C 8.502923 8.397721 6.064537 4.789384 4.902356 24 C 8.808753 8.382771 6.024631 4.833282 4.740769 25 C 10.211152 9.655181 7.301411 6.185112 5.972658 26 C 11.292216 10.882414 8.499429 7.339251 7.181341 27 C 12.584873 12.072707 9.697350 8.585147 8.354905 28 C 12.902895 12.175627 9.859329 8.844172 8.507554 29 C 11.977555 11.100240 8.855169 7.920854 7.522597 30 C 10.613629 9.797191 7.528510 6.552871 6.197465 31 C 14.299352 13.510936 11.215787 10.236605 9.862939 32 H 1.080589 3.137197 4.464567 4.892094 5.500276 33 H 3.150964 1.079889 2.879938 4.054626 4.431483 34 H 5.195462 5.483863 4.174848 2.766726 2.218490 35 H 7.452638 6.918509 6.345356 5.378026 3.813725 36 H 5.973168 4.902596 2.750845 2.174911 2.208852 37 H 9.268205 9.315227 7.001957 5.728534 5.882087 38 H 11.217595 11.003674 8.618641 7.404143 7.350003 39 H 13.432577 13.013947 10.621384 9.482135 9.287134 40 H 12.407871 11.373688 9.223817 8.393316 7.924209 41 H 9.942429 8.981343 6.797597 5.919205 5.502497 42 H 4.148715 2.668301 1.085132 2.174787 2.907817 43 H 3.892975 3.180756 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743037 4.083672 3.662321 2.647692 22 C 3.118496 4.179496 4.711677 4.634069 3.879970 23 C 4.785099 5.670689 6.420046 6.697617 6.157699 24 C 4.861920 5.630210 6.080709 6.236823 5.774339 25 C 6.107121 6.701634 6.966603 7.141367 6.828157 26 C 7.154796 7.721350 8.096275 8.395786 8.118060 27 C 8.359765 8.825046 9.067452 9.361526 9.174373 28 C 8.657892 9.038290 9.058809 9.245218 9.130345 29 C 7.822365 8.191432 8.070537 8.128101 8.011220 30 C 6.520984 6.991119 6.966729 7.000745 6.782241 31 C 10.017351 10.326051 10.263244 10.451473 10.405903 32 H 5.663521 6.312476 7.000439 6.629559 5.798397 33 H 5.513528 6.102877 5.985977 4.898889 3.914073 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477832 4.397213 4.403813 3.725950 2.718604 37 H 5.620952 6.456385 7.292880 7.671619 7.171155 38 H 7.189881 7.817018 8.373440 8.753951 8.426108 39 H 9.206844 9.664308 9.977424 10.338831 10.161110 40 H 8.326452 8.617438 8.319901 8.282383 8.231905 41 H 5.995467 6.455020 6.287732 6.172167 5.937148 42 H 4.304684 5.236433 5.258282 4.251747 2.951547 43 H 4.680523 5.870301 6.284343 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365237 0.000000 25 C 4.864294 3.588323 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975517 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211362 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331457 7.342474 9.050903 9.478807 10.911657 33 H 5.010648 6.458454 8.786976 8.609231 9.786005 34 H 2.952326 3.073054 4.321932 4.696867 6.031549 35 H 4.930408 5.374490 6.848301 6.425988 7.132684 36 H 1.084756 2.125581 4.475312 3.907887 4.939804 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064266 4.650159 3.401998 40 H 6.932082 6.144225 5.894670 4.629254 3.402385 41 H 4.457908 3.726152 4.039144 2.673909 2.143539 42 H 2.759941 4.148496 6.475199 6.207036 7.351451 43 H 3.058116 4.073787 6.035790 6.087850 7.361717 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384276 0.000000 31 C 3.716904 2.452468 1.433680 2.452534 3.717610 32 H 11.926120 13.247655 13.643674 12.776292 11.401875 33 H 11.074096 12.194444 12.175030 11.023321 9.775574 34 H 6.936871 8.213838 8.682451 7.986603 6.666478 35 H 8.197737 9.056140 8.980382 8.024273 7.046448 36 H 6.270708 7.329767 7.304841 6.205652 4.916493 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631935 9.740293 9.747653 8.640844 7.374810 43 H 8.487818 9.693702 9.917529 8.980674 7.666773 31 32 33 34 35 31 C 0.000000 32 H 15.054340 0.000000 33 H 13.461821 4.166409 0.000000 34 H 10.072731 5.610052 6.085711 0.000000 35 H 10.099160 8.022417 6.978587 4.187793 0.000000 36 H 8.618912 6.900816 4.882186 3.961368 5.185154 37 H 6.628382 9.737052 9.759605 5.032184 7.665981 38 H 4.579107 11.772859 11.295689 6.812336 8.525591 39 H 2.673611 14.052489 13.176710 8.981312 9.941051 40 H 2.673770 13.255144 11.196353 8.609905 8.218162 41 H 4.593538 10.782896 8.885339 6.287575 6.417332 42 H 11.050194 5.198669 2.576495 4.789661 6.249067 43 H 11.272983 4.796780 3.545914 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634064 2.243045 0.000000 39 H 8.333339 4.693583 2.450805 0.000000 40 H 6.514258 6.336645 4.950920 4.297965 0.000000 41 H 4.097787 4.789959 4.289936 4.949507 2.475359 42 H 2.495237 7.476680 8.882276 10.717215 8.887355 43 H 3.194525 6.906371 8.551555 10.578263 9.394894 41 42 43 41 H 0.000000 42 H 6.536335 0.000000 43 H 7.010444 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202189 0.0637652 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4150061485 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000009 -0.000004 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3014. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2540 1396. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3014. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2465 2408. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001027 0.000000138 -0.000000534 2 9 0.000000557 0.000001892 -0.000000510 3 9 0.000001391 -0.000000076 0.000000668 4 8 -0.000000432 0.000000008 -0.000000200 5 1 -0.000000391 0.000000072 -0.000000225 6 7 0.000000885 -0.000000156 0.000000513 7 7 0.000000044 -0.000000157 0.000000063 8 7 0.000000415 -0.000000382 0.000000379 9 7 -0.000000163 -0.000000259 -0.000000026 10 7 -0.000000632 -0.000000559 -0.000000001 11 6 0.000000392 0.000000085 0.000000120 12 6 0.000000899 -0.000000404 0.000000538 13 6 0.000000236 -0.000000665 0.000000405 14 6 0.000000049 -0.000000181 0.000000130 15 6 0.000000383 0.000000234 0.000000140 16 6 0.000000387 0.000000896 -0.000000158 17 6 0.000000885 0.000001371 -0.000000153 18 6 0.000001270 0.000001252 0.000000097 19 6 0.000001428 0.000000852 0.000000356 20 6 0.000001158 0.000000213 0.000000500 21 6 0.000000087 -0.000000241 0.000000138 22 6 -0.000000346 -0.000000137 -0.000000145 23 6 -0.000001188 0.000000041 -0.000000593 24 6 -0.000000754 -0.000000127 -0.000000281 25 6 -0.000000727 -0.000000218 -0.000000252 26 6 -0.000001213 -0.000000120 -0.000000494 27 6 -0.000001146 -0.000000137 -0.000000441 28 6 -0.000000686 -0.000000390 -0.000000109 29 6 -0.000000248 -0.000000556 0.000000169 30 6 -0.000000238 -0.000000402 0.000000071 31 6 -0.000000636 -0.000000575 -0.000000314 32 1 0.000000213 0.000000316 -0.000000021 33 1 0.000001236 -0.000000654 0.000000855 34 1 -0.000000090 0.000001007 -0.000000429 35 1 0.000001536 0.000001574 0.000000066 36 1 0.000000365 -0.000000558 0.000000387 37 1 -0.000001584 0.000000161 -0.000000808 38 1 -0.000001573 0.000000024 -0.000000762 39 1 -0.000001520 -0.000000132 -0.000000683 40 1 0.000000171 -0.000000679 0.000000334 41 1 0.000000120 -0.000000498 0.000000245 42 1 0.000000604 -0.000000851 0.000000623 43 1 -0.000000118 -0.000001024 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001892 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000045 Search for a local minimum. Step number 86 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 86 DE= 1.64D-11 DEPred=-5.66D-12 R=-2.89D+00 Trust test=-2.89D+00 RLast= 3.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00051 0.00198 0.00301 0.00391 0.00920 Eigenvalues --- 0.01181 0.01506 0.01529 0.01578 0.01826 Eigenvalues --- 0.01868 0.01961 0.01978 0.02024 0.02111 Eigenvalues --- 0.02128 0.02149 0.02171 0.02184 0.02216 Eigenvalues --- 0.02227 0.02235 0.02255 0.02291 0.02421 Eigenvalues --- 0.02457 0.02534 0.02588 0.02607 0.02719 Eigenvalues --- 0.02806 0.03628 0.04180 0.05288 0.05613 Eigenvalues --- 0.05761 0.05893 0.06578 0.06734 0.07532 Eigenvalues --- 0.07697 0.08472 0.09149 0.10150 0.12486 Eigenvalues --- 0.12963 0.14478 0.15553 0.15889 0.15938 Eigenvalues --- 0.15991 0.15998 0.16008 0.16021 0.16135 Eigenvalues --- 0.16534 0.17643 0.19711 0.20499 0.21369 Eigenvalues --- 0.21991 0.22345 0.22908 0.23071 0.23995 Eigenvalues --- 0.24158 0.24320 0.24396 0.24680 0.24987 Eigenvalues --- 0.25190 0.25856 0.26229 0.27104 0.28238 Eigenvalues --- 0.29293 0.29842 0.30766 0.31913 0.32479 Eigenvalues --- 0.33168 0.34251 0.34420 0.35021 0.35108 Eigenvalues --- 0.35296 0.35352 0.35400 0.35461 0.35488 Eigenvalues --- 0.35529 0.35602 0.35766 0.35828 0.35961 Eigenvalues --- 0.36003 0.36183 0.36859 0.40325 0.42176 Eigenvalues --- 0.42761 0.43602 0.44137 0.46032 0.46413 Eigenvalues --- 0.46926 0.48104 0.48308 0.49501 0.49767 Eigenvalues --- 0.51182 0.51480 0.51948 0.53068 0.53868 Eigenvalues --- 0.54548 0.56483 0.57336 0.59088 0.60639 Eigenvalues --- 0.64958 0.67764 1.29881 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-5.04418169D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.11837512D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004766 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 0.00000 0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 -0.00000 0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 0.00000 0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96314 -0.00000 0.00000 0.00000 0.00000 2.96315 R22 2.77290 -0.00000 0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 -0.00000 0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 0.00000 0.00000 -0.00000 -0.00000 2.77552 R25 2.98652 0.00000 0.00000 0.00000 0.00000 2.98652 R26 2.54025 -0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 -0.00000 0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 -0.00000 0.00000 0.00000 0.00000 2.05727 R31 2.51989 0.00000 0.00000 0.00000 0.00000 2.51989 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 0.00000 0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 0.00000 0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 -0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 -0.00000 0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 -0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79617 -0.00000 0.00000 0.00000 0.00000 1.79617 A5 1.90787 -0.00000 0.00000 0.00000 0.00000 1.90787 A6 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 -0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99788 0.00000 0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 -0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88966 -0.00000 0.00000 0.00000 0.00000 1.88966 A17 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A18 1.96153 -0.00000 0.00000 0.00000 0.00000 1.96153 A19 1.87388 0.00000 0.00000 -0.00000 -0.00000 1.87388 A20 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A21 1.97114 0.00000 0.00000 0.00000 0.00000 1.97114 A22 2.00502 -0.00000 0.00000 -0.00000 -0.00000 2.00502 A23 2.00656 0.00000 0.00000 -0.00000 -0.00000 2.00656 A24 2.12703 -0.00000 0.00000 0.00000 0.00000 2.12703 A25 2.10828 -0.00000 0.00000 0.00000 0.00000 2.10828 A26 2.03169 0.00000 0.00000 -0.00000 -0.00000 2.03169 A27 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94695 -0.00000 0.00000 0.00000 0.00000 1.94695 A29 2.08076 0.00000 0.00000 0.00000 0.00000 2.08076 A30 2.10293 -0.00000 0.00000 -0.00000 -0.00000 2.10293 A31 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A32 2.08294 -0.00000 0.00000 0.00000 0.00000 2.08294 A33 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10749 -0.00000 0.00000 -0.00000 -0.00000 2.10749 A35 2.07241 -0.00000 0.00000 0.00000 0.00000 2.07241 A36 2.08697 0.00000 0.00000 0.00000 0.00000 2.08697 A37 2.03479 -0.00000 0.00000 0.00000 0.00000 2.03479 A38 2.06154 0.00000 0.00000 -0.00000 -0.00000 2.06153 A39 2.17201 0.00000 0.00000 -0.00000 -0.00000 2.17201 A40 2.12803 -0.00000 0.00000 -0.00000 -0.00000 2.12803 A41 2.05346 0.00000 0.00000 -0.00000 -0.00000 2.05346 A42 2.11350 -0.00000 0.00000 -0.00000 -0.00000 2.11350 A43 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A44 2.18929 0.00000 0.00000 0.00000 0.00000 2.18930 A45 2.02629 -0.00000 0.00000 -0.00000 -0.00000 2.02629 A46 2.14644 -0.00000 0.00000 0.00000 0.00000 2.14644 A47 1.92981 0.00000 0.00000 -0.00000 -0.00000 1.92981 A48 1.94080 -0.00000 0.00000 -0.00000 -0.00000 1.94080 A49 1.98896 0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19489 0.00000 0.00000 0.00000 0.00000 2.19489 A51 2.09906 -0.00000 0.00000 -0.00000 -0.00000 2.09906 A52 1.93382 -0.00000 0.00000 0.00000 0.00000 1.93382 A53 2.10020 0.00000 0.00000 -0.00000 -0.00000 2.10020 A54 2.24915 0.00000 0.00000 0.00000 0.00000 2.24915 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07772 -0.00000 0.00000 -0.00000 -0.00000 2.07772 A57 2.21202 0.00000 0.00000 0.00000 0.00000 2.21202 A58 2.12018 0.00000 0.00000 0.00000 0.00000 2.12018 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07434 -0.00000 0.00000 0.00000 0.00000 2.07434 A61 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A62 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A64 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 -0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09413 0.00000 0.00000 -0.00000 -0.00000 2.09413 A67 2.09400 0.00000 0.00000 -0.00000 -0.00000 2.09400 A68 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09017 0.00000 0.00000 -0.00000 -0.00000 2.09017 A71 2.09369 0.00000 0.00000 -0.00000 -0.00000 2.09369 A72 2.09932 -0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 -0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 0.00000 -0.00000 -0.00000 2.07645 A75 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A76 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00920 0.00000 0.00000 0.00000 0.00000 0.00920 D2 3.12517 -0.00000 0.00000 0.00000 0.00000 3.12517 D3 -0.00783 -0.00000 0.00000 -0.00000 -0.00000 -0.00783 D4 3.14005 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-0.00000 -2.56369 D41 2.45032 0.00000 0.00000 -0.00000 -0.00000 2.45032 D42 -0.07523 0.00000 0.00000 -0.00000 -0.00000 -0.07523 D43 0.10053 -0.00000 0.00000 0.00000 0.00000 0.10053 D44 2.67384 -0.00000 0.00000 0.00000 0.00000 2.67384 D45 -2.36174 -0.00000 0.00000 0.00000 0.00000 -2.36174 D46 0.21157 -0.00000 0.00000 -0.00000 -0.00000 0.21157 D47 -2.85263 0.00000 0.00000 0.00001 0.00001 -2.85262 D48 0.30340 0.00000 0.00000 0.00000 0.00000 0.30341 D49 -0.25728 0.00000 0.00000 0.00000 0.00000 -0.25727 D50 2.89876 -0.00000 0.00000 0.00000 0.00000 2.89876 D51 2.32185 0.00000 0.00000 0.00001 0.00001 2.32186 D52 -0.80530 0.00000 0.00000 0.00000 0.00000 -0.80529 D53 0.03046 -0.00000 0.00000 -0.00001 -0.00001 0.03045 D54 3.04216 -0.00000 0.00000 -0.00001 -0.00001 3.04216 D55 -2.52106 0.00000 0.00000 -0.00001 -0.00001 -2.52107 D56 0.49064 -0.00000 0.00000 -0.00000 -0.00000 0.49064 D57 1.19109 -0.00000 0.00000 -0.00001 -0.00001 1.19108 D58 -2.08039 -0.00000 0.00000 -0.00001 -0.00001 -2.08040 D59 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0.00000 0.00000 0.00000 0.00015 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D100 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D104 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.086086D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733224 5.276124 7.319199 2 9 0 -1.124127 7.878252 3.771775 3 9 0 3.834230 9.718513 3.961293 4 8 0 3.139174 5.677388 4.877626 5 1 0 3.376297 5.429702 3.957932 6 7 0 5.318378 7.406729 0.969502 7 7 0 4.494932 6.002090 2.518952 8 7 0 4.996983 7.113152 3.110086 9 7 0 2.017011 7.547530 8.471826 10 7 0 -0.448286 9.374263 15.437646 11 6 0 4.708000 6.228368 1.237049 12 6 0 5.478141 7.936536 2.169347 13 6 0 4.934099 7.260036 4.554933 14 6 0 3.530492 6.987247 5.059302 15 6 0 2.380835 8.044487 4.920563 16 6 0 1.044647 7.520203 4.566553 17 6 0 0.090934 8.347718 4.105425 18 6 0 0.283514 9.778241 4.193609 19 6 0 1.558972 10.217525 4.182503 20 6 0 2.589605 9.395835 4.384399 21 6 0 3.039686 7.615090 6.291397 22 6 0 2.290598 6.927859 7.363300 23 6 0 1.090197 5.482070 8.895657 24 6 0 1.333282 6.743651 9.357389 25 6 0 0.942626 7.293550 10.668645 26 6 0 0.246473 6.522507 11.606350 27 6 0 -0.113388 7.052211 12.832503 28 6 0 0.221031 8.374220 13.142810 29 6 0 0.916195 9.154754 12.215223 30 6 0 1.270927 8.614290 10.991179 31 6 0 -0.149394 8.927589 14.412458 32 1 0 4.413061 5.519283 0.476863 33 1 0 5.925036 8.892386 2.399121 34 1 0 0.837728 6.466636 4.694940 35 1 0 -0.579356 10.398475 4.430131 36 1 0 3.646754 8.420258 6.691233 37 1 0 0.580684 4.667202 9.387367 38 1 0 -0.020549 5.496304 11.382953 39 1 0 -0.652475 6.446807 13.551746 40 1 0 1.175210 10.179288 12.456002 41 1 0 1.809341 9.212519 10.267249 42 1 0 5.278830 8.256614 4.810872 43 1 0 5.595447 6.522497 5.016092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245925 0.000000 3 F 5.951854 5.292237 0.000000 4 O 2.845872 4.923661 4.201601 0.000000 5 H 3.744515 5.126779 4.313190 0.981536 0.000000 6 N 7.596806 7.041373 4.061755 4.797185 4.075663 7 N 5.585376 6.055029 4.040875 2.739863 1.910402 8 N 5.634130 6.204127 2.977323 2.938888 2.485854 9 N 2.562883 5.662739 5.325445 4.204160 5.167988 10 N 9.352161 11.780805 12.254188 11.749502 12.726777 11 C 6.837295 6.569677 4.512880 4.002323 3.132811 12 C 6.900954 6.794197 3.014790 4.231937 3.728405 13 C 4.671474 6.139839 2.757939 2.414676 2.476546 14 C 3.356373 4.910915 2.959340 1.379081 1.913828 15 C 3.719769 3.692168 2.415558 2.485976 2.958835 16 C 3.617607 2.337402 3.602871 2.807094 3.190174 17 C 4.739213 1.344653 3.989000 4.125375 4.396610 18 C 5.669216 2.401948 3.558809 5.043774 5.341408 19 C 5.855482 3.583282 2.339818 4.857271 5.126047 20 C 5.130152 4.058346 1.353599 3.791061 4.065830 21 C 2.869491 4.873919 3.238066 2.400695 3.214699 22 C 1.743800 5.046052 4.663067 2.909009 3.875532 23 C 1.714968 6.074462 7.058690 4.514535 5.441518 24 C 2.543188 6.206872 6.649991 4.946356 5.920684 25 C 3.989215 7.223584 7.696128 6.400992 7.377693 26 C 4.705695 8.068281 9.029582 7.372766 8.335966 27 C 6.079555 9.154274 10.069320 8.703411 9.673079 28 C 6.767523 9.480070 9.958041 9.170699 10.148294 29 C 6.299394 8.779760 8.772691 8.418673 9.386745 30 C 4.984025 7.641847 7.563671 7.035003 8.002546 31 C 8.197059 10.736636 11.212567 10.596769 11.574231 32 H 7.352429 6.861605 5.487242 4.584157 3.633283 33 H 7.406470 7.252816 2.737578 4.923436 4.573417 34 H 3.017609 2.587232 4.482406 2.439864 2.839497 35 H 6.319273 2.661153 4.490200 6.026307 6.368585 36 H 3.733834 5.619458 3.028726 3.327182 4.060481 37 H 2.444679 6.689701 8.095899 5.282434 6.154317 38 H 4.431512 8.051186 9.368426 7.234358 8.165411 39 H 6.775448 9.895420 11.082029 9.497840 10.454988 40 H 7.123141 9.273484 8.913068 9.030838 9.981009 41 H 4.918536 7.250978 6.642385 6.581310 7.521472 42 H 5.267480 6.497749 2.223916 3.351864 3.512631 43 H 4.666317 6.966998 3.798552 2.601280 2.690452 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197788 6.630625 6.149567 0.000000 10 N 15.698816 14.237261 13.665003 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830940 15.431815 12 C 1.321305 2.197955 1.339576 7.200833 14.602649 13 C 3.608948 2.433211 1.453655 4.892250 12.323695 14 C 4.483188 2.890339 2.442518 3.774899 11.368313 15 C 4.964553 3.795857 3.315033 3.604276 10.971840 16 C 5.587167 4.289733 4.231778 4.024599 11.128659 17 C 6.168115 5.235844 5.155983 4.838960 11.391392 18 C 6.431857 5.899138 5.522092 5.126814 11.275066 19 C 5.688329 5.399737 4.754696 5.073162 11.463788 20 C 4.802527 4.315979 3.553869 4.522296 11.463138 21 C 5.792963 4.353257 3.768779 2.409295 9.945578 22 C 7.090657 5.402207 5.044668 1.299105 8.870257 23 C 9.187260 7.247413 7.169116 2.303202 7.766191 24 C 9.310065 7.570347 7.251760 1.377653 6.860294 25 C 10.641118 8.983554 8.579170 2.458622 5.385850 26 C 11.817302 10.044951 9.752062 3.743089 4.826389 27 C 13.052224 11.344986 10.983851 4.878467 3.505831 28 C 13.232853 11.694425 11.182824 5.072183 2.591206 29 C 12.202502 10.805754 10.184522 4.219951 3.506280 30 C 10.875388 9.433791 8.845820 2.835799 4.827455 31 C 14.591868 13.099000 12.550737 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589196 16.196253 33 H 2.149191 3.226975 2.128950 7.345682 14.520832 34 H 5.902447 4.280872 4.497682 4.101696 11.203297 35 H 7.463897 6.980631 6.605408 5.586081 11.055839 36 H 6.046468 4.896414 4.044287 2.566755 9.704598 37 H 10.040478 8.017380 8.055471 3.346273 7.734409 38 H 11.857227 9.960718 9.809697 4.102906 5.626905 39 H 13.960136 12.182615 11.890696 5.843229 3.488311 40 H 12.521685 11.278940 10.552406 4.848549 3.489127 41 H 10.100610 8.806552 8.111312 2.457409 5.644117 42 H 3.934462 3.309119 2.068724 4.954276 12.123421 43 H 4.151328 2.778068 2.083241 5.079173 12.380148 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070877 3.611971 1.516218 0.000000 15 C 4.720409 4.144171 2.695961 1.568030 0.000000 16 C 5.116111 5.057253 3.898161 2.589647 1.478376 17 C 5.834083 5.739292 4.984110 3.819859 2.449499 18 C 6.396790 5.871428 5.300929 4.368287 2.816579 19 C 5.874134 4.961411 4.502991 3.884632 2.437681 20 C 4.942292 3.921690 3.176062 2.672464 1.468741 21 C 5.500246 4.800072 2.594257 1.467356 1.580396 22 C 6.622995 6.176974 3.871093 2.617110 2.687371 23 C 8.502925 8.397720 6.064538 4.789385 4.902356 24 C 8.808754 8.382766 6.024625 4.833282 4.740776 25 C 10.211153 9.655175 7.301400 6.185111 5.972670 26 C 11.292217 10.882411 8.499428 7.339251 7.181342 27 C 12.584874 12.072702 9.697344 8.585146 8.354911 28 C 12.902895 12.175617 9.859312 8.844169 8.507574 29 C 11.977555 11.100227 8.855143 7.920849 7.522628 30 C 10.613630 9.797179 7.528485 6.552867 6.197495 31 C 14.299352 13.510926 11.215767 10.236602 9.862961 32 H 1.080589 3.137197 4.464567 4.892095 5.500279 33 H 3.150964 1.079889 2.879939 4.054622 4.431474 34 H 5.195458 5.483854 4.174846 2.766725 2.218490 35 H 7.452630 6.918494 6.345357 5.378028 3.813727 36 H 5.973169 4.902593 2.750845 2.174910 2.208852 37 H 9.268207 9.315226 7.001959 5.728535 5.882086 38 H 11.217596 11.003675 8.618651 7.404145 7.349991 39 H 13.432579 13.013945 10.621383 9.482135 9.287134 40 H 12.407871 11.373672 9.223782 8.393309 7.924250 41 H 9.942429 8.981328 6.797562 5.919198 5.502540 42 H 4.148715 2.668301 1.085132 2.174787 2.907818 43 H 3.892973 3.180758 1.092709 2.117050 3.557992 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411875 1.446119 0.000000 19 C 2.772647 2.378499 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333470 0.000000 21 C 2.638990 3.743041 4.083677 3.662324 2.647691 22 C 3.118502 4.179506 4.711687 4.634075 3.879970 23 C 4.785102 5.670695 6.420052 6.697619 6.157697 24 C 4.861939 5.630239 6.080737 6.236841 5.774345 25 C 6.107152 6.701680 6.966649 7.141397 6.828169 26 C 7.154804 7.721365 8.096290 8.395792 8.118058 27 C 8.359784 8.825077 9.067483 9.361544 9.174378 28 C 8.657936 9.038360 9.058883 9.245267 9.130367 29 C 7.822430 8.191532 8.070645 8.128176 8.011257 30 C 6.521046 6.991213 6.966830 7.000815 6.782276 31 C 10.017401 10.326130 10.263328 10.451528 10.405929 32 H 5.663520 6.312471 7.000434 6.629560 5.798403 33 H 5.513515 6.102858 5.985958 4.898873 3.914062 34 H 1.081342 2.108008 3.394880 3.853823 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477834 4.397218 4.403819 3.725954 2.718603 37 H 5.620954 6.456390 7.292883 7.671620 7.171153 38 H 7.189862 7.816995 8.373417 8.753931 8.426092 39 H 9.206850 9.664321 9.977437 10.338836 10.161108 40 H 8.326534 8.617566 8.320041 8.282483 8.231955 41 H 5.995550 6.455144 6.287868 6.172265 5.937200 42 H 4.304684 5.236432 5.258283 4.251749 2.951548 43 H 4.680522 5.870299 6.284343 5.535452 4.205971 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615456 2.219634 1.365237 0.000000 25 C 4.864293 3.588323 2.539040 1.474582 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283184 5.975517 4.405987 3.776835 2.419854 28 C 7.447345 6.306965 5.211362 4.269107 2.794645 29 C 6.478541 5.512641 4.953626 3.762260 2.420059 30 C 5.120045 4.128594 3.772887 2.484441 1.398630 31 C 8.822954 7.722896 6.621426 5.702775 4.228325 32 H 6.331459 7.342475 9.050906 9.478810 10.911661 33 H 5.010643 6.458450 8.786973 8.609224 9.785995 34 H 2.952328 3.073060 4.321936 4.696886 6.031579 35 H 4.930416 5.374503 6.848311 6.426024 7.132744 36 H 1.084756 2.125580 4.475312 3.907883 4.939796 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724079 2.737087 2.160564 39 H 8.228584 6.869495 5.064266 4.650159 3.401998 40 H 6.932080 6.144224 5.894670 4.629253 3.402385 41 H 4.457906 3.726151 4.039144 2.673909 2.143539 42 H 2.759941 4.148495 6.475199 6.207030 7.351440 43 H 3.058116 4.073785 6.035792 6.087841 7.361699 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421107 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717610 32 H 11.926123 13.247658 13.643679 12.776299 11.401882 33 H 11.074090 12.194435 12.175016 11.023302 9.775557 34 H 6.936880 8.213858 8.682494 7.986664 6.666536 35 H 8.197758 9.056183 8.980478 8.024411 7.046574 36 H 6.270706 7.329763 7.304830 6.205635 4.916476 37 H 2.911656 4.247231 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631934 9.740286 9.747633 8.640814 7.374782 43 H 8.487816 9.693692 9.917498 8.980627 7.666729 31 32 33 34 35 31 C 0.000000 32 H 15.054347 0.000000 33 H 13.461805 4.166409 0.000000 34 H 10.072778 5.610049 6.085700 0.000000 35 H 10.099268 8.022411 6.978568 4.187793 0.000000 36 H 8.618901 6.900817 4.882181 3.961370 5.185164 37 H 6.628383 9.737055 9.759603 5.032187 7.665988 38 H 4.579107 11.772860 11.295689 6.812320 8.525566 39 H 2.673611 14.052491 13.176704 8.981320 9.941070 40 H 2.673770 13.255153 11.196330 8.609980 8.218341 41 H 4.593538 10.782903 8.885317 6.287649 6.417500 42 H 11.050171 5.198670 2.576495 4.789660 6.249070 43 H 11.272948 4.796778 3.545919 4.768872 7.314010 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634068 2.243046 0.000000 39 H 8.333338 4.693584 2.450806 0.000000 40 H 6.514237 6.336645 4.950920 4.297964 0.000000 41 H 4.097762 4.789958 4.289936 4.949507 2.475359 42 H 2.495237 7.476681 8.882285 10.717213 8.887316 43 H 3.194526 6.906375 8.551573 10.578262 9.394832 41 42 43 41 H 0.000000 42 H 6.536296 0.000000 43 H 7.010382 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202175 0.0637650 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4140939033 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000011 -0.000015 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 208. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3323 3216. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 497. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2465 2408. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000965 0.000000106 -0.000000517 2 9 0.000000642 0.000001935 -0.000000448 3 9 0.000001189 -0.000000185 0.000000720 4 8 -0.000000437 -0.000000067 -0.000000215 5 1 -0.000000407 0.000000103 -0.000000220 6 7 0.000000863 -0.000000165 0.000000479 7 7 0.000000024 -0.000000111 0.000000131 8 7 0.000000301 -0.000000434 0.000000299 9 7 -0.000000271 -0.000000198 -0.000000037 10 7 -0.000000747 -0.000000419 0.000000203 11 6 0.000000424 0.000000157 0.000000114 12 6 0.000000951 -0.000000449 0.000000610 13 6 0.000000338 -0.000000689 0.000000445 14 6 0.000000079 -0.000000224 0.000000048 15 6 0.000000550 0.000000440 0.000000132 16 6 0.000000371 0.000000830 -0.000000201 17 6 0.000000706 0.000001414 -0.000000238 18 6 0.000001267 0.000001256 0.000000107 19 6 0.000001613 0.000000659 0.000000463 20 6 0.000001219 0.000000386 0.000000268 21 6 0.000000048 -0.000000245 0.000000218 22 6 -0.000000287 -0.000000164 -0.000000093 23 6 -0.000001180 -0.000000002 -0.000000514 24 6 -0.000000722 -0.000000158 -0.000000328 25 6 -0.000000713 -0.000000244 -0.000000254 26 6 -0.000001196 -0.000000174 -0.000000424 27 6 -0.000001151 -0.000000233 -0.000000481 28 6 -0.000000680 -0.000000358 -0.000000160 29 6 -0.000000246 -0.000000540 0.000000093 30 6 -0.000000243 -0.000000309 0.000000072 31 6 -0.000000559 -0.000000703 -0.000000450 32 1 0.000000184 0.000000324 -0.000000019 33 1 0.000001239 -0.000000657 0.000000833 34 1 -0.000000102 0.000000966 -0.000000420 35 1 0.000001513 0.000001593 0.000000131 36 1 0.000000348 -0.000000541 0.000000369 37 1 -0.000001582 0.000000182 -0.000000825 38 1 -0.000001541 0.000000036 -0.000000743 39 1 -0.000001513 -0.000000143 -0.000000677 40 1 0.000000135 -0.000000647 0.000000311 41 1 0.000000093 -0.000000500 0.000000259 42 1 0.000000592 -0.000000850 0.000000612 43 1 -0.000000149 -0.000000977 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001935 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000335 RMS 0.000000046 Search for a local minimum. Step number 87 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 87 DE= 1.32D-11 DEPred=-2.09D-11 R=-6.32D-01 Trust test=-6.32D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00044 0.00184 0.00221 0.00354 0.00927 Eigenvalues --- 0.01235 0.01535 0.01545 0.01582 0.01825 Eigenvalues --- 0.01866 0.01961 0.01978 0.02018 0.02110 Eigenvalues --- 0.02127 0.02157 0.02171 0.02188 0.02217 Eigenvalues --- 0.02227 0.02235 0.02253 0.02294 0.02428 Eigenvalues --- 0.02466 0.02534 0.02585 0.02617 0.02700 Eigenvalues --- 0.02808 0.03701 0.04151 0.05293 0.05616 Eigenvalues --- 0.05764 0.05892 0.06587 0.06730 0.07540 Eigenvalues --- 0.07750 0.08585 0.09193 0.10175 0.12505 Eigenvalues --- 0.13162 0.14434 0.15615 0.15889 0.15940 Eigenvalues --- 0.15996 0.16004 0.16015 0.16024 0.16133 Eigenvalues --- 0.16574 0.17670 0.19701 0.20509 0.21343 Eigenvalues --- 0.21999 0.22371 0.22905 0.23070 0.23980 Eigenvalues --- 0.24158 0.24315 0.24435 0.24670 0.24994 Eigenvalues --- 0.25200 0.25879 0.26221 0.27230 0.28232 Eigenvalues --- 0.29377 0.29821 0.30844 0.31851 0.32450 Eigenvalues --- 0.33169 0.34257 0.34459 0.35020 0.35132 Eigenvalues --- 0.35295 0.35355 0.35409 0.35470 0.35490 Eigenvalues --- 0.35531 0.35605 0.35771 0.35846 0.35966 Eigenvalues --- 0.36009 0.36185 0.36882 0.40419 0.42204 Eigenvalues --- 0.42760 0.43929 0.44090 0.46042 0.46459 Eigenvalues --- 0.46931 0.48101 0.48303 0.49572 0.49921 Eigenvalues --- 0.51252 0.51630 0.51950 0.53009 0.53721 Eigenvalues --- 0.54695 0.56484 0.57264 0.59116 0.60682 Eigenvalues --- 0.64959 0.67744 1.35368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-3.85079430D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41392 0.58608 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002187 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 -0.00000 -0.00000 0.00000 -0.00000 2.55793 R5 1.85483 -0.00000 0.00000 -0.00000 0.00000 1.85483 R6 2.60609 0.00000 0.00000 -0.00000 0.00000 2.60609 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 0.00000 -0.00000 0.00000 0.00000 2.53143 R12 2.74701 0.00000 0.00000 -0.00000 0.00000 2.74701 R13 2.45495 0.00000 -0.00000 0.00000 0.00000 2.45495 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96315 0.00000 -0.00000 0.00000 0.00000 2.96315 R22 2.77290 0.00000 0.00000 -0.00000 0.00000 2.77290 R23 2.79373 0.00000 0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 -0.00000 0.00000 -0.00000 -0.00000 2.77552 R25 2.98652 -0.00000 -0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 0.00000 -0.00000 0.00000 0.00000 2.54025 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 -0.00000 0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 0.00000 -0.00000 0.00000 0.00000 2.54930 R30 2.05727 0.00000 -0.00000 0.00000 0.00000 2.05727 R31 2.51989 -0.00000 -0.00000 0.00000 0.00000 2.51989 R32 2.79168 0.00000 0.00000 -0.00000 0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64456 0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 -0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 0.00000 0.00000 -0.00000 0.00000 2.64280 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 -0.00000 0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 -0.00000 -0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 -0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 0.00000 -0.00000 0.00000 0.00000 1.55365 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 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0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 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 0.000123 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.368677D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733208 5.276128 7.319193 2 9 0 -1.124122 7.878268 3.771765 3 9 0 3.834242 9.718509 3.961300 4 8 0 3.139167 5.677387 4.877625 5 1 0 3.376286 5.429702 3.957930 6 7 0 5.318382 7.406727 0.969505 7 7 0 4.494923 6.002090 2.518951 8 7 0 4.996982 7.113147 3.110088 9 7 0 2.017011 7.547528 8.471828 10 7 0 -0.448285 9.374262 15.437648 11 6 0 4.707995 6.228370 1.237049 12 6 0 5.478149 7.936529 2.169352 13 6 0 4.934099 7.260028 4.554936 14 6 0 3.530490 6.987244 5.059303 15 6 0 2.380837 8.044489 4.920564 16 6 0 1.044648 7.520210 4.566550 17 6 0 0.090940 8.347729 4.105418 18 6 0 0.283526 9.778251 4.193603 19 6 0 1.558985 10.217531 4.182501 20 6 0 2.589614 9.395836 4.384400 21 6 0 3.039684 7.615088 6.291398 22 6 0 2.290593 6.927858 7.363299 23 6 0 1.090184 5.482073 8.895653 24 6 0 1.333279 6.743650 9.357389 25 6 0 0.942625 7.293548 10.668646 26 6 0 0.246508 6.522493 11.606368 27 6 0 -0.113352 7.052197 12.832521 28 6 0 0.221032 8.374218 13.142811 29 6 0 0.916161 9.154765 12.215210 30 6 0 1.270893 8.614300 10.991165 31 6 0 -0.149393 8.927587 14.412460 32 1 0 4.413051 5.519289 0.476861 33 1 0 5.925051 8.892375 2.399129 34 1 0 0.837724 6.466645 4.694936 35 1 0 -0.579343 10.398489 4.430123 36 1 0 3.646755 8.420254 6.691235 37 1 0 0.580663 4.667207 9.387359 38 1 0 -0.020484 5.496279 11.382984 39 1 0 -0.652411 6.446783 13.551776 40 1 0 1.175149 10.179308 12.455976 41 1 0 1.809280 9.212539 10.267223 42 1 0 5.278835 8.256604 4.810877 43 1 0 5.595442 6.522485 5.016093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245924 0.000000 3 F 5.951852 5.292238 0.000000 4 O 2.845872 4.923661 4.201600 0.000000 5 H 3.744514 5.126774 4.313189 0.981536 0.000000 6 N 7.596807 7.041369 4.061754 4.797186 4.075665 7 N 5.585376 6.055019 4.040871 2.739863 1.910402 8 N 5.634131 6.204122 2.977321 2.938889 2.485855 9 N 2.562883 5.662747 5.325444 4.204159 5.167987 10 N 9.352161 11.780814 12.254187 11.749501 12.726776 11 C 6.837295 6.569668 4.512877 4.002324 3.132812 12 C 6.900956 6.794196 3.014790 4.231938 3.728407 13 C 4.671476 6.139838 2.757937 2.414676 2.476547 14 C 3.356374 4.910915 2.959339 1.379081 1.913828 15 C 3.719767 3.692168 2.415557 2.485976 2.958833 16 C 3.617606 2.337402 3.602871 2.807094 3.190170 17 C 4.739212 1.344653 3.989000 4.125375 4.396605 18 C 5.669216 2.401948 3.558809 5.043774 5.341403 19 C 5.855481 3.583282 2.339818 4.857270 5.126043 20 C 5.130150 4.058346 1.353599 3.791061 4.065827 21 C 2.869491 4.873920 3.238064 2.400694 3.214698 22 C 1.743800 5.046056 4.663066 2.909009 3.875531 23 C 1.714968 6.074466 7.058689 4.514535 5.441518 24 C 2.543188 6.206881 6.649990 4.946355 5.920684 25 C 3.989215 7.223594 7.696127 6.400992 7.377692 26 C 4.705695 8.068319 9.029586 7.372765 8.335965 27 C 6.079554 9.154308 10.069324 8.703410 9.673078 28 C 6.767523 9.480080 9.958040 9.170699 10.148293 29 C 6.299394 8.779747 8.772687 8.418673 9.386745 30 C 4.984025 7.641831 7.563666 7.035004 8.002546 31 C 8.197059 10.736646 11.212567 10.596769 11.574231 32 H 7.352428 6.861593 5.487238 4.584158 3.633283 33 H 7.406472 7.252818 2.737582 4.923437 4.573419 34 H 3.017606 2.587231 4.482406 2.439865 2.839494 35 H 6.319272 2.661152 4.490200 6.026307 6.368580 36 H 3.733835 5.619459 3.028723 3.327182 4.060481 37 H 2.444679 6.689702 8.095897 5.282434 6.154317 38 H 4.431512 8.051246 9.368433 7.234355 8.165410 39 H 6.775448 9.895468 11.082034 9.497838 10.454987 40 H 7.123141 9.273454 8.913059 9.030839 9.981009 41 H 4.918537 7.250939 6.642375 6.581312 7.521472 42 H 5.267481 6.497749 2.223915 3.351864 3.512631 43 H 4.666319 6.966997 3.798551 2.601279 2.690453 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197788 6.630623 6.149566 0.000000 10 N 15.698815 14.237260 13.665003 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431814 12 C 1.321305 2.197955 1.339576 7.200834 14.602650 13 C 3.608948 2.433211 1.453655 4.892249 12.323695 14 C 4.483188 2.890337 2.442517 3.774899 11.368313 15 C 4.964552 3.795852 3.315032 3.604278 10.971841 16 C 5.587165 4.289726 4.231776 4.024604 11.128663 17 C 6.168111 5.235835 5.155979 4.838968 11.391399 18 C 6.431852 5.899129 5.522088 5.126822 11.275074 19 C 5.688324 5.399729 4.754692 5.073168 11.463794 20 C 4.802525 4.315972 3.553866 4.522299 11.463140 21 C 5.792963 4.353256 3.768778 2.409295 9.945578 22 C 7.090658 5.402205 5.044668 1.299105 8.870257 23 C 9.187261 7.247413 7.169116 2.303202 7.766191 24 C 9.310065 7.570346 7.251759 1.377653 6.860294 25 C 10.641118 8.983552 8.579170 2.458622 5.385850 26 C 11.817302 10.044949 9.752059 3.743090 4.826389 27 C 13.052225 11.344983 10.983848 4.878467 3.505831 28 C 13.232854 11.694424 11.182823 5.072183 2.591206 29 C 12.202502 10.805754 10.184525 4.219951 3.506280 30 C 10.875389 9.433791 8.845823 2.835799 4.827455 31 C 14.591868 13.098998 12.550736 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589194 16.196251 33 H 2.149191 3.226975 2.128950 7.345683 14.520833 34 H 5.902448 4.280867 4.497681 4.101700 11.203300 35 H 7.463892 6.980621 6.605404 5.586091 11.055850 36 H 6.046468 4.896413 4.044287 2.566754 9.704598 37 H 10.040479 8.017380 8.055472 3.346273 7.734409 38 H 11.857228 9.960714 9.809691 4.102906 5.626906 39 H 13.960137 12.182612 11.890691 5.843229 3.488311 40 H 12.521685 11.278941 10.552410 4.848549 3.489127 41 H 10.100610 8.806553 8.111318 2.457409 5.644116 42 H 3.934462 3.309119 2.068724 4.954275 12.123420 43 H 4.151328 2.778070 2.083241 5.079172 12.380148 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070877 3.611972 1.516218 0.000000 15 C 4.720406 4.144172 2.695961 1.568030 0.000000 16 C 5.116106 5.057253 3.898161 2.589647 1.478376 17 C 5.834074 5.739291 4.984109 3.819859 2.449499 18 C 6.396780 5.871426 5.300928 4.368287 2.816579 19 C 5.874126 4.961410 4.502990 3.884632 2.437681 20 C 4.942287 3.921690 3.176062 2.672463 1.468741 21 C 5.500245 4.800073 2.594258 1.467356 1.580396 22 C 6.622995 6.176975 3.871093 2.617110 2.687371 23 C 8.502925 8.397721 6.064539 4.789385 4.902356 24 C 8.808754 8.382767 6.024625 4.833282 4.740778 25 C 10.211153 9.655175 7.301400 6.185110 5.972672 26 C 11.292217 10.882410 8.499421 7.339250 7.181351 27 C 12.584874 12.072701 9.697338 8.585145 8.354920 28 C 12.902895 12.175618 9.859312 8.844168 8.507575 29 C 11.977554 11.100229 8.855148 7.920849 7.522622 30 C 10.613629 9.797182 7.528491 6.552868 6.197488 31 C 14.299351 13.510926 11.215767 10.236601 9.862962 32 H 1.080589 3.137197 4.464567 4.892094 5.500275 33 H 3.150964 1.079889 2.879938 4.054624 4.431478 34 H 5.195455 5.483856 4.174846 2.766726 2.218490 35 H 7.452620 6.918492 6.345356 5.378028 3.813727 36 H 5.973168 4.902593 2.750846 2.174910 2.208851 37 H 9.268207 9.315228 7.001960 5.728535 5.882085 38 H 11.217597 11.003673 8.618640 7.404143 7.350006 39 H 13.432579 13.013942 10.621374 9.482133 9.287146 40 H 12.407870 11.373676 9.223791 8.393311 7.924239 41 H 9.942427 8.981332 6.797574 5.919200 5.502526 42 H 4.148715 2.668301 1.085132 2.174787 2.907820 43 H 3.892974 3.180757 1.092709 2.117049 3.557993 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772647 2.378499 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333470 0.000000 21 C 2.638991 3.743042 4.083678 3.662325 2.647691 22 C 3.118504 4.179509 4.711691 4.634077 3.879970 23 C 4.785103 5.670699 6.420056 6.697622 6.157697 24 C 4.861943 5.630246 6.080745 6.236846 5.774347 25 C 6.107157 6.701689 6.966659 7.141404 6.828172 26 C 7.154824 7.721395 8.096321 8.395815 8.118070 27 C 8.359801 8.825104 9.067512 9.361564 9.174389 28 C 8.657941 9.038369 9.058893 9.245274 9.130370 29 C 7.822421 8.191521 8.070634 8.128167 8.011251 30 C 6.521036 6.991199 6.966816 7.000804 6.782269 31 C 10.017404 10.326137 10.263337 10.451534 10.405931 32 H 5.663513 6.312459 7.000422 6.629550 5.798397 33 H 5.513518 6.102861 5.985960 4.898876 3.914066 34 H 1.081342 2.108008 3.394880 3.853823 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477834 4.397218 4.403820 3.725954 2.718602 37 H 5.620953 6.456390 7.292884 7.671620 7.171152 38 H 7.189895 7.817043 8.373465 8.753965 8.426111 39 H 9.206875 9.664360 9.977477 10.338865 10.161123 40 H 8.326516 8.617541 8.320014 8.282462 8.231942 41 H 5.995525 6.455109 6.287831 6.172236 5.937182 42 H 4.304685 5.236433 5.258284 4.251749 2.951549 43 H 4.680521 5.870298 6.284343 5.535452 4.205971 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615456 2.219634 1.365238 0.000000 25 C 4.864293 3.588324 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283184 5.975517 4.405987 3.776835 2.419854 28 C 7.447345 6.306965 5.211362 4.269107 2.794645 29 C 6.478542 5.512641 4.953626 3.762260 2.420059 30 C 5.120045 4.128594 3.772887 2.484441 1.398630 31 C 8.822954 7.722896 6.621426 5.702775 4.228325 32 H 6.331457 7.342474 9.050905 9.478810 10.911661 33 H 5.010645 6.458451 8.786974 8.609226 9.785996 34 H 2.952328 3.073062 4.321937 4.696890 6.031583 35 H 4.930418 5.374508 6.848316 6.426034 7.132757 36 H 1.084756 2.125579 4.475312 3.907882 4.939796 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228584 6.869495 5.064266 4.650159 3.401998 40 H 6.932080 6.144225 5.894670 4.629254 3.402385 41 H 4.457907 3.726151 4.039144 2.673909 2.143539 42 H 2.759942 4.148495 6.475200 6.207029 7.351438 43 H 3.058118 4.073786 6.035793 6.087840 7.361698 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452467 1.433680 2.452534 3.717609 32 H 11.926124 13.247659 13.643678 12.776296 11.401879 33 H 11.074089 12.194434 12.175017 11.023306 9.775561 34 H 6.936898 8.213873 8.682497 7.986655 6.666526 35 H 8.197797 9.056219 8.980491 8.024398 7.046558 36 H 6.270702 7.329759 7.304830 6.205638 4.916480 37 H 2.911656 4.247231 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631926 9.740279 9.747632 8.640819 7.374788 43 H 8.487804 9.693682 9.917497 8.980637 7.666740 31 32 33 34 35 31 C 0.000000 32 H 15.054345 0.000000 33 H 13.461806 4.166409 0.000000 34 H 10.072781 5.610045 6.085704 0.000000 35 H 10.099280 8.022398 6.978571 4.187792 0.000000 36 H 8.618900 6.900815 4.882183 3.961370 5.185166 37 H 6.628382 9.737054 9.759605 5.032186 7.665990 38 H 4.579107 11.772863 11.295686 6.812351 8.525625 39 H 2.673611 14.052493 13.176702 8.981343 9.941121 40 H 2.673770 13.255149 11.196336 8.609963 8.218309 41 H 4.593537 10.782899 8.885324 6.287626 6.417456 42 H 11.050171 5.198670 2.576495 4.789661 6.249071 43 H 11.272948 4.796779 3.545917 4.768872 7.314010 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634062 2.243046 0.000000 39 H 8.333333 4.693583 2.450806 0.000000 40 H 6.514241 6.336645 4.950920 4.297964 0.000000 41 H 4.097770 4.789959 4.289936 4.949507 2.475359 42 H 2.495238 7.476682 8.882273 10.717203 8.887326 43 H 3.194528 6.906377 8.551551 10.578246 9.394849 41 42 43 41 H 0.000000 42 H 6.536309 0.000000 43 H 7.010405 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202175 0.0637650 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4141257824 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000028 0.000021 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2280. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2718 80. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2280. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 3270 2668. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000977 0.000000067 -0.000000508 2 9 0.000000580 0.000001908 -0.000000471 3 9 0.000001382 -0.000000091 0.000000637 4 8 -0.000000458 0.000000008 -0.000000224 5 1 -0.000000374 0.000000065 -0.000000215 6 7 0.000000869 -0.000000135 0.000000426 7 7 0.000000069 -0.000000106 0.000000070 8 7 0.000000368 -0.000000372 0.000000344 9 7 -0.000000330 -0.000000236 -0.000000040 10 7 -0.000000654 -0.000000587 -0.000000122 11 6 0.000000348 0.000000049 0.000000145 12 6 0.000000951 -0.000000460 0.000000677 13 6 0.000000269 -0.000000664 0.000000430 14 6 -0.000000017 -0.000000234 0.000000044 15 6 0.000000557 0.000000267 0.000000112 16 6 0.000000328 0.000000883 -0.000000192 17 6 0.000000842 0.000001420 -0.000000182 18 6 0.000001300 0.000001276 0.000000141 19 6 0.000001409 0.000000753 0.000000407 20 6 0.000001106 0.000000322 0.000000393 21 6 0.000000126 -0.000000264 0.000000216 22 6 -0.000000318 -0.000000119 -0.000000089 23 6 -0.000001134 0.000000050 -0.000000547 24 6 -0.000000726 -0.000000119 -0.000000300 25 6 -0.000000717 -0.000000229 -0.000000258 26 6 -0.000001154 -0.000000138 -0.000000508 27 6 -0.000001167 -0.000000229 -0.000000478 28 6 -0.000000696 -0.000000414 -0.000000170 29 6 -0.000000214 -0.000000501 0.000000082 30 6 -0.000000250 -0.000000420 0.000000034 31 6 -0.000000667 -0.000000473 -0.000000035 32 1 0.000000196 0.000000332 -0.000000040 33 1 0.000001233 -0.000000648 0.000000838 34 1 -0.000000089 0.000000974 -0.000000432 35 1 0.000001559 0.000001575 0.000000109 36 1 0.000000376 -0.000000544 0.000000384 37 1 -0.000001578 0.000000163 -0.000000819 38 1 -0.000001570 0.000000031 -0.000000752 39 1 -0.000001541 -0.000000136 -0.000000673 40 1 0.000000158 -0.000000655 0.000000335 41 1 0.000000122 -0.000000500 0.000000263 42 1 0.000000599 -0.000000861 0.000000619 43 1 -0.000000117 -0.000001008 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001908 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000022 Search for a local minimum. Step number 88 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 88 DE= -8.19D-12 DEPred=-1.37D-11 R= 5.98D-01 Trust test= 5.98D-01 RLast= 8.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00053 0.00189 0.00267 0.00318 0.00906 Eigenvalues --- 0.01193 0.01502 0.01531 0.01579 0.01825 Eigenvalues --- 0.01866 0.01962 0.01978 0.02018 0.02110 Eigenvalues --- 0.02127 0.02148 0.02171 0.02185 0.02217 Eigenvalues --- 0.02226 0.02234 0.02253 0.02300 0.02417 Eigenvalues --- 0.02456 0.02533 0.02587 0.02616 0.02713 Eigenvalues --- 0.02804 0.03682 0.04229 0.05292 0.05615 Eigenvalues --- 0.05755 0.05888 0.06591 0.06729 0.07524 Eigenvalues --- 0.07700 0.08467 0.09161 0.10205 0.12481 Eigenvalues --- 0.12992 0.14505 0.15555 0.15891 0.15940 Eigenvalues --- 0.15990 0.15999 0.16006 0.16022 0.16136 Eigenvalues --- 0.16524 0.17689 0.19749 0.20520 0.21354 Eigenvalues --- 0.21997 0.22351 0.22904 0.23083 0.23994 Eigenvalues --- 0.24147 0.24317 0.24388 0.24678 0.24988 Eigenvalues --- 0.25194 0.25843 0.26250 0.27075 0.28235 Eigenvalues --- 0.29321 0.29848 0.30724 0.31906 0.32477 Eigenvalues --- 0.33171 0.34268 0.34423 0.35021 0.35114 Eigenvalues --- 0.35286 0.35351 0.35400 0.35464 0.35488 Eigenvalues --- 0.35531 0.35599 0.35757 0.35841 0.35966 Eigenvalues --- 0.36004 0.36184 0.36891 0.40382 0.42190 Eigenvalues --- 0.42761 0.43737 0.44158 0.46027 0.46385 Eigenvalues --- 0.46932 0.48160 0.48327 0.49506 0.49739 Eigenvalues --- 0.51205 0.51426 0.51955 0.53035 0.53847 Eigenvalues --- 0.54492 0.56469 0.57337 0.59138 0.60685 Eigenvalues --- 0.64963 0.67798 1.29875 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-1.26597347D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.85731 0.14269 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002927 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 0.00000 -0.00000 0.00000 0.00000 3.24082 R3 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R4 2.55793 0.00000 0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60609 -0.00000 -0.00000 0.00000 0.00000 2.60609 R7 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 -0.00000 0.00000 0.00000 2.49263 R11 2.53143 -0.00000 -0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45495 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-0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 -0.00000 0.00000 0.00000 3.14148 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 0.000144 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-7.070589D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733258 5.276109 7.319209 2 9 0 -1.124128 7.878292 3.771830 3 9 0 3.834248 9.718503 3.961291 4 8 0 3.139169 5.677383 4.877618 5 1 0 3.376281 5.429701 3.957919 6 7 0 5.318363 7.406726 0.969486 7 7 0 4.494905 6.002090 2.518934 8 7 0 4.996974 7.113142 3.110071 9 7 0 2.017025 7.547522 8.471827 10 7 0 -0.448349 9.374283 15.437612 11 6 0 4.707969 6.228373 1.237031 12 6 0 5.478141 7.936524 2.169334 13 6 0 4.934104 7.260019 4.554920 14 6 0 3.530498 6.987237 5.059298 15 6 0 2.380850 8.044487 4.920575 16 6 0 1.044653 7.520218 4.566577 17 6 0 0.090941 8.347744 4.105467 18 6 0 0.283536 9.778265 4.193659 19 6 0 1.558997 10.217537 4.182537 20 6 0 2.589626 9.395836 4.384413 21 6 0 3.039708 7.615078 6.291401 22 6 0 2.290621 6.927847 7.363304 23 6 0 1.090225 5.482057 8.895664 24 6 0 1.333299 6.743642 9.357391 25 6 0 0.942630 7.293545 10.668641 26 6 0 0.246511 6.522490 11.606362 27 6 0 -0.113367 7.052201 12.832507 28 6 0 0.221001 8.374228 13.142791 29 6 0 0.916132 9.154774 12.215190 30 6 0 1.270881 8.614304 10.991153 31 6 0 -0.149442 8.927603 14.412431 32 1 0 4.413015 5.519296 0.476843 33 1 0 5.925050 8.892366 2.399110 34 1 0 0.837726 6.466652 4.694960 35 1 0 -0.579324 10.398506 4.430199 36 1 0 3.646786 8.420239 6.691236 37 1 0 0.580712 4.667189 9.387374 38 1 0 -0.020469 5.496272 11.382983 39 1 0 -0.652427 6.446787 13.551762 40 1 0 1.175108 10.179321 12.455950 41 1 0 1.809269 9.212542 10.267211 42 1 0 5.278845 8.256593 4.810861 43 1 0 5.595450 6.522473 5.016069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245942 0.000000 3 F 5.951860 5.292236 0.000000 4 O 2.845870 4.923665 4.201600 0.000000 5 H 3.744513 5.126783 4.313185 0.981536 0.000000 6 N 7.596807 7.041392 4.061749 4.797187 4.075665 7 N 5.585372 6.055032 4.040864 2.739862 1.910400 8 N 5.634126 6.204134 2.977317 2.938888 2.485854 9 N 2.562883 5.662705 5.325448 4.204161 5.167988 10 N 9.352161 11.780710 12.254186 11.749504 12.726778 11 C 6.837295 6.569688 4.512869 4.002324 3.132811 12 C 6.900954 6.794214 3.014788 4.231939 3.728406 13 C 4.671467 6.139843 2.757938 2.414676 2.476547 14 C 3.356371 4.910917 2.959341 1.379081 1.913828 15 C 3.719777 3.692168 2.415558 2.485976 2.958833 16 C 3.617621 2.337402 3.602870 2.807096 3.190174 17 C 4.739228 1.344653 3.988998 4.125377 4.396612 18 C 5.669229 2.401948 3.558809 5.043776 5.341409 19 C 5.855492 3.583282 2.339818 4.857270 5.126045 20 C 5.130160 4.058346 1.353599 3.791061 4.065827 21 C 2.869491 4.873915 3.238071 2.400695 3.214699 22 C 1.743800 5.046042 4.663072 2.909009 3.875532 23 C 1.714968 6.074453 7.058695 4.514534 5.441517 24 C 2.543188 6.206840 6.649995 4.946356 5.920684 25 C 3.989215 7.223532 7.696130 6.400994 7.377693 26 C 4.705695 8.068255 9.029588 7.372766 8.335965 27 C 6.079554 9.154230 10.069325 8.703412 9.673078 28 C 6.767523 9.479991 9.958041 9.170701 10.148295 29 C 6.299394 8.779657 8.772687 8.418676 9.386746 30 C 4.984025 7.641754 7.563667 7.035007 8.002548 31 C 8.197059 10.736548 11.212566 10.596771 11.574232 32 H 7.352429 6.861615 5.487230 4.584157 3.633283 33 H 7.406470 7.252835 2.737584 4.923439 4.573419 34 H 3.017623 2.587232 4.482404 2.439866 2.839499 35 H 6.319285 2.661154 4.490200 6.026307 6.368585 36 H 3.733831 5.619453 3.028734 3.327183 4.060482 37 H 2.444679 6.689694 8.095904 5.282433 6.154316 38 H 4.431512 8.051194 9.368436 7.234356 8.165410 39 H 6.775448 9.895391 11.082035 9.497840 10.454987 40 H 7.123141 9.273358 8.913059 9.030842 9.981011 41 H 4.918537 7.250863 6.642377 6.581315 7.521474 42 H 5.267474 6.497750 2.223918 3.351864 3.512631 43 H 4.666305 6.967001 3.798553 2.601281 2.690454 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197790 6.630625 6.149570 0.000000 10 N 15.698819 14.237264 13.665013 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431814 12 C 1.321305 2.197955 1.339576 7.200838 14.602659 13 C 3.608948 2.433211 1.453655 4.892256 12.323714 14 C 4.483190 2.890337 2.442518 3.774900 11.368316 15 C 4.964556 3.795852 3.315032 3.604267 10.971819 16 C 5.587176 4.289731 4.231781 4.024579 11.128613 17 C 6.168129 5.235845 5.155988 4.838932 11.391319 18 C 6.431871 5.899137 5.522096 5.126785 11.274988 19 C 5.688337 5.399733 4.754696 5.073143 11.463736 20 C 4.802530 4.315972 3.553867 4.522288 11.463113 21 C 5.792966 4.353255 3.768779 2.409295 9.945579 22 C 7.090660 5.402205 5.044668 1.299105 8.870257 23 C 9.187262 7.247411 7.169115 2.303202 7.766191 24 C 9.310067 7.570346 7.251762 1.377653 6.860294 25 C 10.641121 8.983554 8.579175 2.458622 5.385850 26 C 11.817304 10.044950 9.752063 3.743090 4.826389 27 C 13.052227 11.344985 10.983855 4.878467 3.505832 28 C 13.232857 11.694427 11.182832 5.072184 2.591206 29 C 12.202506 10.805758 10.184534 4.219951 3.506280 30 C 10.875392 9.433794 8.845830 2.835799 4.827455 31 C 14.591872 13.099002 12.550746 6.472170 1.157525 32 H 2.150521 2.099984 3.132929 8.589194 16.196247 33 H 2.149191 3.226975 2.128950 7.345689 14.520847 34 H 5.902457 4.280871 4.497685 4.101676 11.203253 35 H 7.463913 6.980630 6.605411 5.586045 11.055738 36 H 6.046470 4.896412 4.044287 2.566761 9.704609 37 H 10.040480 8.017377 8.055470 3.346273 7.734409 38 H 11.857229 9.960714 9.809694 4.102906 5.626906 39 H 13.960138 12.182613 11.890697 5.843229 3.488311 40 H 12.521689 11.278945 10.552421 4.848549 3.489127 41 H 10.100614 8.806557 8.111326 2.457409 5.644116 42 H 3.934462 3.309119 2.068724 4.954283 12.123442 43 H 4.151327 2.778072 2.083241 5.079184 12.380181 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070877 3.611973 1.516218 0.000000 15 C 4.720408 4.144176 2.695960 1.568029 0.000000 16 C 5.116115 5.057262 3.898162 2.589647 1.478376 17 C 5.834090 5.739306 4.984112 3.819859 2.449499 18 C 6.396795 5.871441 5.300929 4.368287 2.816579 19 C 5.874135 4.961421 4.502991 3.884631 2.437680 20 C 4.942289 3.921695 3.176061 2.672463 1.468741 21 C 5.500246 4.800075 2.594257 1.467357 1.580396 22 C 6.622995 6.176977 3.871093 2.617110 2.687369 23 C 8.502924 8.397722 6.064537 4.789384 4.902356 24 C 8.808754 8.382770 6.024630 4.833282 4.740770 25 C 10.211153 9.655180 7.301409 6.185112 5.972659 26 C 11.292216 10.882414 8.499430 7.339251 7.181339 27 C 12.584873 12.072707 9.697350 8.585147 8.354904 28 C 12.902895 12.175626 9.859327 8.844171 8.507556 29 C 11.977555 11.100238 8.855164 7.920853 7.522602 30 C 10.613630 9.797189 7.528505 6.552871 6.197470 31 C 14.299352 13.510935 11.215784 10.236605 9.862941 32 H 1.080589 3.137197 4.464567 4.892094 5.500276 33 H 3.150964 1.079889 2.879938 4.054626 4.431483 34 H 5.195463 5.483863 4.174847 2.766726 2.218489 35 H 7.452637 6.918508 6.345356 5.378026 3.813725 36 H 5.973168 4.902595 2.750845 2.174911 2.208852 37 H 9.268206 9.315228 7.001957 5.728534 5.882086 38 H 11.217596 11.003676 8.618646 7.404144 7.349997 39 H 13.432578 13.013948 10.621386 9.482135 9.287131 40 H 12.407871 11.373685 9.223810 8.393314 7.924217 41 H 9.942429 8.981340 6.797589 5.919204 5.502507 42 H 4.148715 2.668300 1.085132 2.174787 2.907817 43 H 3.892974 3.180755 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411875 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743038 4.083673 3.662322 2.647693 22 C 3.118497 4.179498 4.711679 4.634070 3.879970 23 C 4.785099 5.670690 6.420047 6.697617 6.157699 24 C 4.861922 5.630213 6.080712 6.236826 5.774339 25 C 6.107125 6.701639 6.966608 7.141371 6.828158 26 C 7.154793 7.721346 8.096271 8.395782 8.118057 27 C 8.359764 8.825044 9.067450 9.361524 9.174371 28 C 8.657897 9.038299 9.058818 9.245224 9.130347 29 C 7.822376 8.191449 8.070556 8.128115 8.011227 30 C 6.520995 6.991136 6.966748 7.000758 6.782248 31 C 10.017357 10.326061 10.263255 10.451479 10.405906 32 H 5.663522 6.312476 7.000438 6.629559 5.798398 33 H 5.513527 6.102875 5.985976 4.898888 3.914073 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160209 3.324107 36 H 3.477831 4.397214 4.403813 3.725951 2.718604 37 H 5.620952 6.456385 7.292880 7.671619 7.171155 38 H 7.189870 7.817004 8.373426 8.753941 8.426101 39 H 9.206839 9.664302 9.977417 10.338826 10.161106 40 H 8.326468 8.617463 8.319928 8.282403 8.231915 41 H 5.995485 6.455047 6.287761 6.172189 5.937160 42 H 4.304684 5.236433 5.258282 4.251747 2.951547 43 H 4.680523 5.870300 6.284343 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615456 2.219634 1.365238 0.000000 25 C 4.864294 3.588323 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975516 4.405987 3.776835 2.419854 28 C 7.447346 6.306965 5.211362 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331458 7.342474 9.050905 9.478808 10.911658 33 H 5.010647 6.458454 8.786976 8.609231 9.786004 34 H 2.952326 3.073055 4.321932 4.696868 6.031552 35 H 4.930410 5.374492 6.848302 6.425992 7.132691 36 H 1.084756 2.125581 4.475312 3.907887 4.939803 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064266 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457908 3.726152 4.039144 2.673909 2.143539 42 H 2.759941 4.148495 6.475199 6.207035 7.351450 43 H 3.058116 4.073786 6.035791 6.087850 7.361715 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421107 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717609 32 H 11.926121 13.247655 13.643675 12.776294 11.401877 33 H 11.074096 12.194443 12.175028 11.023318 9.775572 34 H 6.936867 8.213837 8.682456 7.986614 6.666489 35 H 8.197732 9.056139 8.980394 8.024297 7.046471 36 H 6.270709 7.329767 7.304839 6.205649 4.916490 37 H 2.911656 4.247230 5.289110 5.314834 4.316035 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631937 9.740293 9.747650 8.640838 7.374805 43 H 8.487821 9.693704 9.917525 8.980666 7.666764 31 32 33 34 35 31 C 0.000000 32 H 15.054342 0.000000 33 H 13.461819 4.166409 0.000000 34 H 10.072737 5.610053 6.085711 0.000000 35 H 10.099174 8.022417 6.978586 4.187793 0.000000 36 H 8.618911 6.900816 4.882185 3.961368 5.185155 37 H 6.628382 9.737053 9.759606 5.032184 7.665981 38 H 4.579107 11.772860 11.295691 6.812326 8.525575 39 H 2.673611 14.052489 13.176710 8.981307 9.941043 40 H 2.673770 13.255146 11.196349 8.609919 8.218197 41 H 4.593537 10.782898 8.885335 6.287590 6.417367 42 H 11.050190 5.198669 2.576495 4.789661 6.249067 43 H 11.272979 4.796780 3.545914 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634067 2.243046 0.000000 39 H 8.333340 4.693583 2.450805 0.000000 40 H 6.514253 6.336645 4.950920 4.297964 0.000000 41 H 4.097782 4.789959 4.289936 4.949507 2.475359 42 H 2.495237 7.476680 8.882280 10.717217 8.887347 43 H 3.194525 6.906372 8.551563 10.578267 9.394881 41 42 43 41 H 0.000000 42 H 6.536326 0.000000 43 H 7.010430 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202187 0.0637652 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4148787028 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000026 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1209 255. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2312 1533. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001001 0.000000182 -0.000000524 2 9 0.000000522 0.000001903 -0.000000537 3 9 0.000001304 -0.000000096 0.000000689 4 8 -0.000000432 0.000000006 -0.000000181 5 1 -0.000000399 0.000000068 -0.000000225 6 7 0.000000864 -0.000000171 0.000000660 7 7 0.000000013 -0.000000234 0.000000017 8 7 0.000000489 -0.000000324 0.000000440 9 7 -0.000000141 -0.000000252 -0.000000068 10 7 -0.000000586 -0.000000612 -0.000000111 11 6 0.000000426 0.000000113 0.000000055 12 6 0.000000884 -0.000000366 0.000000363 13 6 0.000000243 -0.000000649 0.000000407 14 6 0.000000026 -0.000000172 0.000000167 15 6 0.000000338 0.000000302 0.000000138 16 6 0.000000466 0.000000922 -0.000000138 17 6 0.000000831 0.000001156 -0.000000102 18 6 0.000001240 0.000001384 0.000000057 19 6 0.000001648 0.000000810 0.000000364 20 6 0.000001185 0.000000199 0.000000523 21 6 0.000000078 -0.000000196 0.000000084 22 6 -0.000000392 -0.000000139 -0.000000188 23 6 -0.000001233 0.000000046 -0.000000627 24 6 -0.000000756 -0.000000148 -0.000000217 25 6 -0.000000739 -0.000000214 -0.000000228 26 6 -0.000001201 -0.000000103 -0.000000563 27 6 -0.000001196 -0.000000361 -0.000000502 28 6 -0.000000625 -0.000000446 -0.000000259 29 6 -0.000000136 -0.000000436 -0.000000004 30 6 -0.000000229 -0.000000454 0.000000044 31 6 -0.000000790 -0.000000380 0.000000141 32 1 0.000000207 0.000000303 -0.000000005 33 1 0.000001237 -0.000000669 0.000000884 34 1 -0.000000103 0.000001007 -0.000000435 35 1 0.000001473 0.000001592 0.000000066 36 1 0.000000377 -0.000000596 0.000000400 37 1 -0.000001572 0.000000162 -0.000000792 38 1 -0.000001553 0.000000032 -0.000000743 39 1 -0.000001518 -0.000000131 -0.000000639 40 1 0.000000158 -0.000000654 0.000000364 41 1 0.000000103 -0.000000497 0.000000253 42 1 0.000000605 -0.000000843 0.000000624 43 1 -0.000000116 -0.000001043 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001903 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000059 Search for a local minimum. Step number 89 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 89 DE= -3.46D-11 DEPred=-7.07D-12 R= 4.89D+00 Trust test= 4.89D+00 RLast= 7.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00052 0.00182 0.00298 0.00434 0.00953 Eigenvalues --- 0.01222 0.01474 0.01536 0.01578 0.01827 Eigenvalues --- 0.01867 0.01961 0.01988 0.02036 0.02112 Eigenvalues --- 0.02131 0.02148 0.02172 0.02184 0.02216 Eigenvalues --- 0.02229 0.02235 0.02259 0.02296 0.02422 Eigenvalues --- 0.02461 0.02534 0.02592 0.02630 0.02782 Eigenvalues --- 0.02828 0.03652 0.04208 0.05299 0.05621 Eigenvalues --- 0.05746 0.05878 0.06586 0.06744 0.07528 Eigenvalues --- 0.07666 0.08481 0.09144 0.10159 0.12488 Eigenvalues --- 0.13006 0.14461 0.15555 0.15891 0.15938 Eigenvalues --- 0.15995 0.15998 0.16010 0.16021 0.16129 Eigenvalues --- 0.16533 0.17602 0.19733 0.20519 0.21360 Eigenvalues --- 0.21994 0.22355 0.22907 0.23079 0.23991 Eigenvalues --- 0.24163 0.24306 0.24381 0.24698 0.24988 Eigenvalues --- 0.25189 0.25834 0.26203 0.27121 0.28180 Eigenvalues --- 0.29294 0.29857 0.30831 0.31857 0.32493 Eigenvalues --- 0.33179 0.34257 0.34419 0.35021 0.35114 Eigenvalues --- 0.35309 0.35355 0.35402 0.35461 0.35489 Eigenvalues --- 0.35532 0.35602 0.35767 0.35845 0.35962 Eigenvalues --- 0.36005 0.36177 0.36854 0.40310 0.42172 Eigenvalues --- 0.42760 0.43571 0.44168 0.46038 0.46450 Eigenvalues --- 0.46932 0.48068 0.48295 0.49461 0.49795 Eigenvalues --- 0.51270 0.51523 0.52014 0.53039 0.53742 Eigenvalues --- 0.54581 0.56434 0.57290 0.59134 0.60659 Eigenvalues --- 0.64946 0.67601 1.30664 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-7.12780722D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.20895761D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003544 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 0.00000 0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 -0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 -0.00000 0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 -0.00000 0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96314 -0.00000 0.00000 0.00000 0.00000 2.96315 R22 2.77290 -0.00000 0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 -0.00000 0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 -0.00000 0.00000 -0.00000 -0.00000 2.77552 R25 2.98652 0.00000 0.00000 -0.00000 -0.00000 2.98652 R26 2.54025 -0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 0.00000 0.00000 0.00000 0.00000 2.05727 R31 2.51989 0.00000 0.00000 0.00000 0.00000 2.51989 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57993 0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 0.00000 0.00000 2.70926 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79617 -0.00000 0.00000 0.00000 0.00000 1.79617 A5 1.90787 -0.00000 0.00000 0.00000 0.00000 1.90787 A6 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99788 -0.00000 0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 -0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88966 -0.00000 0.00000 0.00000 0.00000 1.88966 A17 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A18 1.96153 -0.00000 0.00000 0.00000 0.00000 1.96153 A19 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A20 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A21 1.97114 0.00000 0.00000 -0.00000 -0.00000 1.97114 A22 2.00502 -0.00000 0.00000 -0.00000 -0.00000 2.00502 A23 2.00656 0.00000 0.00000 -0.00000 -0.00000 2.00656 A24 2.12703 -0.00000 0.00000 0.00000 0.00000 2.12703 A25 2.10828 -0.00000 0.00000 0.00000 0.00000 2.10828 A26 2.03169 0.00000 0.00000 -0.00000 -0.00000 2.03169 A27 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94695 0.00000 0.00000 0.00000 0.00000 1.94695 A29 2.08076 0.00000 0.00000 0.00000 0.00000 2.08076 A30 2.10293 -0.00000 0.00000 -0.00000 -0.00000 2.10293 A31 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A32 2.08294 -0.00000 0.00000 0.00000 0.00000 2.08294 A33 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10749 0.00000 0.00000 -0.00000 -0.00000 2.10749 A35 2.07241 -0.00000 0.00000 0.00000 0.00000 2.07241 A36 2.08697 -0.00000 0.00000 0.00000 0.00000 2.08697 A37 2.03479 -0.00000 0.00000 0.00000 0.00000 2.03479 A38 2.06154 0.00000 0.00000 -0.00000 -0.00000 2.06153 A39 2.17201 0.00000 0.00000 -0.00000 -0.00000 2.17201 A40 2.12803 -0.00000 0.00000 -0.00000 -0.00000 2.12803 A41 2.05346 0.00000 0.00000 -0.00000 -0.00000 2.05346 A42 2.11350 -0.00000 0.00000 -0.00000 -0.00000 2.11350 A43 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A44 2.18929 0.00000 0.00000 0.00000 0.00000 2.18930 A45 2.02629 -0.00000 0.00000 -0.00000 -0.00000 2.02629 A46 2.14644 0.00000 0.00000 0.00000 0.00000 2.14644 A47 1.92981 0.00000 0.00000 0.00000 0.00000 1.92981 A48 1.94080 -0.00000 0.00000 -0.00000 -0.00000 1.94080 A49 1.98896 0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19489 0.00000 0.00000 0.00000 0.00000 2.19489 A51 2.09906 -0.00000 0.00000 -0.00000 -0.00000 2.09906 A52 1.93382 -0.00000 0.00000 0.00000 0.00000 1.93382 A53 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A54 2.24915 -0.00000 0.00000 -0.00000 -0.00000 2.24915 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07772 0.00000 0.00000 -0.00000 -0.00000 2.07772 A57 2.21202 0.00000 0.00000 0.00000 0.00000 2.21202 A58 2.12018 -0.00000 0.00000 0.00000 0.00000 2.12018 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07434 0.00000 0.00000 0.00000 0.00000 2.07434 A61 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A62 2.10157 -0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A67 2.09400 -0.00000 0.00000 -0.00000 -0.00000 2.09400 A68 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A71 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A72 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 0.00000 -0.00000 -0.00000 2.07645 A75 2.09790 -0.00000 0.00000 0.00000 0.00000 2.09790 A76 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00920 0.00000 0.00000 0.00000 0.00000 0.00920 D2 3.12517 -0.00000 0.00000 0.00000 0.00000 3.12517 D3 -0.00783 -0.00000 0.00000 -0.00000 -0.00000 -0.00783 D4 3.14005 0.00000 0.00000 0.00000 0.00000 3.14005 D5 -0.81324 -0.00000 0.00000 0.00000 0.00000 -0.81324 D6 1.73350 -0.00000 0.00000 0.00000 0.00000 1.73350 D7 2.95449 0.00000 0.00000 0.00000 0.00000 2.95449 D8 -0.00820 0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D10 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D11 -3.13188 -0.00000 0.00000 -0.00000 -0.00000 -3.13188 D12 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D13 3.12650 0.00000 0.00000 -0.00000 -0.00000 3.12649 D14 0.00525 -0.00000 0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00505 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D17 3.13461 0.00000 0.00000 -0.00000 -0.00000 3.13461 D18 -3.12953 -0.00000 0.00000 0.00000 0.00000 -3.12953 D19 0.01013 -0.00000 0.00000 0.00000 0.00000 0.01014 D20 -0.87099 -0.00000 0.00000 -0.00001 -0.00001 -0.87099 D21 -3.02768 -0.00000 0.00000 -0.00001 -0.00001 -3.02768 D22 1.18541 -0.00000 0.00000 -0.00001 -0.00001 1.18541 D23 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0.00000 0.00000 -0.00001 -0.00001 2.45032 D42 -0.07523 0.00000 0.00000 -0.00000 -0.00000 -0.07523 D43 0.10053 0.00000 0.00000 0.00000 0.00000 0.10053 D44 2.67384 -0.00000 0.00000 0.00000 0.00000 2.67384 D45 -2.36174 0.00000 0.00000 0.00000 0.00000 -2.36174 D46 0.21157 -0.00000 0.00000 -0.00000 -0.00000 0.21157 D47 -2.85263 0.00000 0.00000 0.00001 0.00001 -2.85262 D48 0.30341 0.00000 0.00000 0.00000 0.00000 0.30341 D49 -0.25728 0.00000 0.00000 0.00000 0.00000 -0.25727 D50 2.89876 -0.00000 0.00000 0.00000 0.00000 2.89876 D51 2.32185 0.00000 0.00000 0.00001 0.00001 2.32186 D52 -0.80530 0.00000 0.00000 0.00000 0.00000 -0.80529 D53 0.03046 -0.00000 0.00000 -0.00001 -0.00001 0.03045 D54 3.04216 -0.00000 0.00000 -0.00001 -0.00001 3.04216 D55 -2.52106 0.00000 0.00000 -0.00000 -0.00000 -2.52107 D56 0.49064 -0.00000 0.00000 -0.00000 -0.00000 0.49064 D57 1.19109 -0.00000 0.00000 -0.00001 -0.00001 1.19108 D58 -2.08039 -0.00000 0.00000 -0.00001 -0.00001 -2.08040 D59 -0.21495 -0.00000 0.00000 -0.00000 -0.00000 -0.21496 D60 -2.56676 -0.00000 0.00000 -0.00000 -0.00000 -2.56676 D61 2.31334 0.00000 0.00000 0.00000 0.00000 2.31334 D62 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D63 3.13312 -0.00000 0.00000 -0.00000 -0.00000 3.13311 D64 -0.20402 -0.00000 0.00000 -0.00000 -0.00000 -0.20402 D65 -0.02306 -0.00000 0.00000 0.00000 0.00000 -0.02306 D66 2.92299 0.00000 0.00000 0.00000 0.00000 2.92299 D67 -2.84909 0.00000 0.00000 -0.00000 -0.00000 -2.84909 D68 0.46852 0.00000 0.00000 -0.00000 -0.00000 0.46851 D69 0.48412 -0.00000 0.00000 -0.00000 -0.00000 0.48412 D70 -2.48146 -0.00000 0.00000 -0.00000 -0.00000 -2.48147 D71 -0.25695 0.00000 0.00000 0.00000 0.00000 -0.25695 D72 2.69625 0.00000 0.00000 0.00000 0.00000 2.69625 D73 2.76717 -0.00000 0.00000 0.00000 0.00000 2.76717 D74 -0.24004 0.00000 0.00000 0.00000 0.00000 -0.24004 D75 -0.09100 -0.00000 0.00000 -0.00003 -0.00003 -0.09103 D76 3.02348 -0.00000 0.00000 -0.00003 -0.00003 3.02345 D77 1.24801 -0.00000 0.00000 -0.00003 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-3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D100 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D104 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D105 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 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 0.000159 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.948132D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733195 5.276132 7.319189 2 9 0 -1.124123 7.878268 3.771755 3 9 0 3.834240 9.718510 3.961298 4 8 0 3.139164 5.677389 4.877625 5 1 0 3.376289 5.429702 3.957932 6 7 0 5.318390 7.406723 0.969509 7 7 0 4.494932 6.002086 2.518956 8 7 0 4.996984 7.113146 3.110092 9 7 0 2.017006 7.547530 8.471827 10 7 0 -0.448268 9.374256 15.437657 11 6 0 4.708007 6.228365 1.237054 12 6 0 5.478151 7.936529 2.169355 13 6 0 4.934097 7.260030 4.554939 14 6 0 3.530486 6.987245 5.059303 15 6 0 2.380834 8.044489 4.920560 16 6 0 1.044646 7.520211 4.566543 17 6 0 0.090938 8.347729 4.105411 18 6 0 0.283523 9.778251 4.193597 19 6 0 1.558982 10.217531 4.182496 20 6 0 2.589611 9.395837 4.384397 21 6 0 3.039678 7.615090 6.291396 22 6 0 2.290585 6.927861 7.363296 23 6 0 1.090173 5.482077 8.895649 24 6 0 1.333272 6.743653 9.357387 25 6 0 0.942623 7.293549 10.668646 26 6 0 0.246511 6.522492 11.606370 27 6 0 -0.113345 7.052194 12.832525 28 6 0 0.221039 8.374216 13.142816 29 6 0 0.916164 9.154764 12.215212 30 6 0 1.270891 8.614301 10.991165 31 6 0 -0.149381 8.927583 14.412467 32 1 0 4.413068 5.519281 0.476866 33 1 0 5.925048 8.892377 2.399132 34 1 0 0.837723 6.466645 4.694928 35 1 0 -0.579346 10.398489 4.430115 36 1 0 3.646748 8.420256 6.691234 37 1 0 0.580650 4.667212 9.387355 38 1 0 -0.020481 5.496277 11.382987 39 1 0 -0.652400 6.446779 13.551782 40 1 0 1.175152 10.179307 12.455978 41 1 0 1.809275 9.212541 10.267222 42 1 0 5.278831 8.256606 4.810880 43 1 0 5.595440 6.522488 5.016100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245918 0.000000 3 F 5.951852 5.292238 0.000000 4 O 2.845872 4.923661 4.201601 0.000000 5 H 3.744515 5.126777 4.313190 0.981536 0.000000 6 N 7.596806 7.041371 4.061756 4.797186 4.075664 7 N 5.585377 6.055026 4.040875 2.739864 1.910403 8 N 5.634131 6.204125 2.977323 2.938889 2.485854 9 N 2.562883 5.662752 5.325445 4.204159 5.167987 10 N 9.352161 11.780833 12.254191 11.749501 12.726776 11 C 6.837296 6.569674 4.512881 4.002324 3.132812 12 C 6.900955 6.794196 3.014790 4.231937 3.728406 13 C 4.671477 6.139839 2.757938 2.414676 2.476547 14 C 3.356374 4.910915 2.959339 1.379081 1.913828 15 C 3.719766 3.692168 2.415558 2.485976 2.958834 16 C 3.617602 2.337402 3.602871 2.807094 3.190172 17 C 4.739207 1.344653 3.989000 4.125375 4.396608 18 C 5.669211 2.401948 3.558809 5.043774 5.341406 19 C 5.855477 3.583282 2.339818 4.857270 5.126045 20 C 5.130148 4.058346 1.353599 3.791061 4.065829 21 C 2.869491 4.873920 3.238065 2.400694 3.214698 22 C 1.743800 5.046056 4.663066 2.909009 3.875531 23 C 1.714968 6.074465 7.058689 4.514535 5.441518 24 C 2.543188 6.206886 6.649992 4.946355 5.920684 25 C 3.989215 7.223604 7.696129 6.400992 7.377692 26 C 4.705695 8.068331 9.029588 7.372764 8.335965 27 C 6.079554 9.154323 10.069326 8.703410 9.673078 28 C 6.767523 9.480096 9.958043 9.170699 10.148294 29 C 6.299394 8.779760 8.772689 8.418673 9.386745 30 C 4.984025 7.641840 7.563668 7.035003 8.002546 31 C 8.197059 10.736663 11.212570 10.596769 11.574231 32 H 7.352430 6.861603 5.487243 4.584158 3.633284 33 H 7.406471 7.252814 2.737579 4.923436 4.573418 34 H 3.017604 2.587231 4.482406 2.439864 2.839495 35 H 6.319266 2.661153 4.490200 6.026307 6.368583 36 H 3.733835 5.619459 3.028724 3.327182 4.060481 37 H 2.444679 6.689700 8.095897 5.282435 6.154317 38 H 4.431512 8.051258 9.368436 7.234355 8.165410 39 H 6.775448 9.895485 11.082037 9.497838 10.454987 40 H 7.123141 9.273467 8.913062 9.030839 9.981009 41 H 4.918537 7.250945 6.642376 6.581312 7.521472 42 H 5.267482 6.497749 2.223915 3.351864 3.512631 43 H 4.666322 6.966998 3.798552 2.601280 2.690452 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197788 6.630625 6.149566 0.000000 10 N 15.698816 14.237261 13.665001 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830940 15.431816 12 C 1.321305 2.197955 1.339576 7.200832 14.602648 13 C 3.608948 2.433211 1.453655 4.892247 12.323690 14 C 4.483188 2.890339 2.442517 3.774898 11.368313 15 C 4.964553 3.795856 3.315032 3.604280 10.971847 16 C 5.587166 4.289731 4.231777 4.024608 11.128674 17 C 6.168114 5.235842 5.155982 4.838972 11.391414 18 C 6.431856 5.899136 5.522091 5.126825 11.275089 19 C 5.688328 5.399735 4.754694 5.073170 11.463804 20 C 4.802527 4.315978 3.553868 4.522300 11.463147 21 C 5.792963 4.353258 3.768779 2.409294 9.945578 22 C 7.090657 5.402207 5.044668 1.299105 8.870257 23 C 9.187261 7.247414 7.169116 2.303202 7.766191 24 C 9.310065 7.570347 7.251759 1.377653 6.860295 25 C 10.641118 8.983553 8.579168 2.458622 5.385850 26 C 11.817302 10.044949 9.752057 3.743089 4.826389 27 C 13.052225 11.344984 10.983846 4.878467 3.505832 28 C 13.232854 11.694424 11.182822 5.072184 2.591206 29 C 12.202502 10.805755 10.184523 4.219951 3.506281 30 C 10.875389 9.433792 8.845821 2.835799 4.827456 31 C 14.591869 13.098999 12.550734 6.472170 1.157525 32 H 2.150521 2.099984 3.132929 8.589197 16.196255 33 H 2.149191 3.226975 2.128950 7.345681 14.520830 34 H 5.902446 4.280870 4.497680 4.101705 11.203312 35 H 7.463896 6.980629 6.605407 5.586094 11.055868 36 H 6.046468 4.896414 4.044287 2.566753 9.704596 37 H 10.040479 8.017381 8.055472 3.346273 7.734409 38 H 11.857228 9.960715 9.809689 4.102906 5.626906 39 H 13.960137 12.182612 11.890689 5.843229 3.488311 40 H 12.521685 11.278941 10.552409 4.848549 3.489127 41 H 10.100610 8.806554 8.111317 2.457409 5.644117 42 H 3.934462 3.309120 2.068724 4.954273 12.123415 43 H 4.151328 2.778068 2.083241 5.079168 12.380139 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070878 3.611971 1.516218 0.000000 15 C 4.720409 4.144171 2.695961 1.568029 0.000000 16 C 5.116110 5.057252 3.898161 2.589646 1.478376 17 C 5.834081 5.739291 4.984110 3.819859 2.449499 18 C 6.396788 5.871427 5.300929 4.368287 2.816579 19 C 5.874133 4.961410 4.502991 3.884632 2.437681 20 C 4.942292 3.921690 3.176062 2.672463 1.468741 21 C 5.500246 4.800072 2.594258 1.467356 1.580396 22 C 6.622996 6.176974 3.871093 2.617110 2.687371 23 C 8.502926 8.397720 6.064538 4.789385 4.902356 24 C 8.808755 8.382766 6.024623 4.833281 4.740780 25 C 10.211154 9.655173 7.301397 6.185110 5.972676 26 C 11.292218 10.882408 8.499418 7.339249 7.181356 27 C 12.584875 12.072699 9.697334 8.585144 8.354925 28 C 12.902896 12.175616 9.859308 8.844168 8.507580 29 C 11.977556 11.100228 8.855144 7.920849 7.522627 30 C 10.613630 9.797180 7.528488 6.552867 6.197492 31 C 14.299353 13.510924 11.215762 10.236601 9.862968 32 H 1.080589 3.137197 4.464567 4.892096 5.500279 33 H 3.150964 1.079889 2.879939 4.054622 4.431474 34 H 5.195457 5.483854 4.174846 2.766726 2.218489 35 H 7.452629 6.918493 6.345357 5.378027 3.813727 36 H 5.973169 4.902593 2.750845 2.174910 2.208852 37 H 9.268208 9.315227 7.001960 5.728536 5.882085 38 H 11.217598 11.003671 8.618636 7.404142 7.350011 39 H 13.432580 13.013940 10.621370 9.482133 9.287151 40 H 12.407871 11.373674 9.223787 8.393310 7.924244 41 H 9.942429 8.981330 6.797572 5.919200 5.502528 42 H 4.148715 2.668301 1.085132 2.174787 2.907819 43 H 3.892973 3.180758 1.092709 2.117050 3.557992 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772647 2.378499 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333470 0.000000 21 C 2.638991 3.743042 4.083677 3.662324 2.647691 22 C 3.118505 4.179509 4.711690 4.634076 3.879970 23 C 4.785104 5.670698 6.420054 6.697620 6.157697 24 C 4.861947 5.630250 6.080748 6.236848 5.774348 25 C 6.107163 6.701696 6.966665 7.141408 6.828175 26 C 7.154832 7.721405 8.096329 8.395820 8.118075 27 C 8.359810 8.825116 9.067523 9.361572 9.174394 28 C 8.657950 9.038380 9.058904 9.245282 9.130375 29 C 7.822429 8.191531 8.070643 8.128174 8.011255 30 C 6.521042 6.991206 6.966822 7.000808 6.782272 31 C 10.017415 10.326151 10.263350 10.451544 10.405937 32 H 5.663519 6.312469 7.000433 6.629559 5.798403 33 H 5.513514 6.102857 5.985957 4.898872 3.914062 34 H 1.081342 2.108008 3.394880 3.853823 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477834 4.397218 4.403819 3.725953 2.718602 37 H 5.620953 6.456389 7.292882 7.671618 7.171151 38 H 7.189903 7.817052 8.373473 8.753971 8.426115 39 H 9.206885 9.664373 9.977490 10.338873 10.161129 40 H 8.326524 8.617550 8.320024 8.282469 8.231946 41 H 5.995529 6.455114 6.287835 6.172239 5.937184 42 H 4.304684 5.236432 5.258284 4.251749 2.951548 43 H 4.680522 5.870298 6.284343 5.535452 4.205971 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615456 2.219634 1.365238 0.000000 25 C 4.864293 3.588324 2.539040 1.474583 0.000000 26 C 6.102827 4.727181 3.023614 2.507566 1.399438 27 C 7.283184 5.975517 4.405987 3.776835 2.419854 28 C 7.447345 6.306965 5.211362 4.269107 2.794645 29 C 6.478541 5.512641 4.953626 3.762260 2.420059 30 C 5.120045 4.128594 3.772887 2.484441 1.398630 31 C 8.822954 7.722896 6.621427 5.702775 4.228325 32 H 6.331459 7.342476 9.050907 9.478812 10.911663 33 H 5.010643 6.458449 8.786973 8.609223 9.785993 34 H 2.952329 3.073064 4.321939 4.696895 6.031590 35 H 4.930417 5.374506 6.848313 6.426036 7.132763 36 H 1.084756 2.125579 4.475312 3.907881 4.939794 37 H 4.931710 3.482991 1.079534 2.208833 2.944551 38 H 6.306999 4.852666 2.724079 2.737087 2.160564 39 H 8.228584 6.869495 5.064266 4.650159 3.401998 40 H 6.932080 6.144225 5.894670 4.629254 3.402385 41 H 4.457906 3.726151 4.039144 2.673909 2.143539 42 H 2.759941 4.148494 6.475199 6.207027 7.351435 43 H 3.058117 4.073785 6.035792 6.087837 7.361693 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384276 0.000000 31 C 3.716904 2.452468 1.433681 2.452535 3.717610 32 H 11.926127 13.247662 13.643681 12.776300 11.401882 33 H 11.074086 12.194431 12.175013 11.023302 9.775558 34 H 6.936907 8.213883 8.682507 7.986664 6.666533 35 H 8.197806 9.056232 8.980504 8.024408 7.046565 36 H 6.270700 7.329757 7.304828 6.205636 4.916478 37 H 2.911656 4.247231 5.289110 5.314835 4.316034 38 H 1.083651 2.128535 3.381991 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631923 9.740275 9.747628 8.640815 7.374785 43 H 8.487797 9.693674 9.917489 8.980630 7.666734 31 32 33 34 35 31 C 0.000000 32 H 15.054349 0.000000 33 H 13.461803 4.166409 0.000000 34 H 10.072792 5.610048 6.085699 0.000000 35 H 10.099296 8.022409 6.978567 4.187793 0.000000 36 H 8.618898 6.900817 4.882181 3.961371 5.185164 37 H 6.628383 9.737056 9.759604 5.032187 7.665987 38 H 4.579107 11.772865 11.295683 6.812360 8.525634 39 H 2.673611 14.052496 13.176698 8.981354 9.941135 40 H 2.673770 13.255152 11.196332 8.609972 8.218320 41 H 4.593538 10.782902 8.885321 6.287632 6.417460 42 H 11.050166 5.198670 2.576495 4.789661 6.249070 43 H 11.272939 4.796777 3.545918 4.768872 7.314010 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634060 2.243046 0.000000 39 H 8.333331 4.693584 2.450806 0.000000 40 H 6.514239 6.336645 4.950920 4.297964 0.000000 41 H 4.097769 4.789958 4.289936 4.949507 2.475359 42 H 2.495237 7.476682 8.882269 10.717199 8.887322 43 H 3.194527 6.906376 8.551545 10.578237 9.394842 41 42 43 41 H 0.000000 42 H 6.536306 0.000000 43 H 7.010400 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202171 0.0637649 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4138397109 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000038 0.000020 -0.000015 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1152 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2022. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2182 183. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000962 0.000000047 -0.000000489 2 9 0.000000727 0.000001956 -0.000000407 3 9 0.000001245 -0.000000178 0.000000695 4 8 -0.000000433 0.000000007 -0.000000242 5 1 -0.000000398 0.000000069 -0.000000222 6 7 0.000000870 -0.000000156 0.000000380 7 7 0.000000072 0.000000003 0.000000160 8 7 0.000000336 -0.000000510 0.000000305 9 7 -0.000000340 -0.000000207 -0.000000001 10 7 -0.000000753 -0.000000430 0.000000158 11 6 0.000000376 0.000000110 0.000000157 12 6 0.000000909 -0.000000470 0.000000714 13 6 0.000000297 -0.000000663 0.000000372 14 6 0.000000098 -0.000000350 0.000000059 15 6 0.000000678 0.000000498 0.000000186 16 6 0.000000264 0.000000842 -0.000000254 17 6 0.000000641 0.000001542 -0.000000277 18 6 0.000001344 0.000001195 0.000000145 19 6 0.000001447 0.000000675 0.000000471 20 6 0.000001158 0.000000388 0.000000260 21 6 0.000000093 -0.000000232 0.000000119 22 6 -0.000000298 -0.000000154 -0.000000034 23 6 -0.000001134 0.000000024 -0.000000489 24 6 -0.000000735 -0.000000148 -0.000000370 25 6 -0.000000707 -0.000000249 -0.000000264 26 6 -0.000001180 -0.000000150 -0.000000448 27 6 -0.000001169 -0.000000227 -0.000000475 28 6 -0.000000675 -0.000000369 -0.000000194 29 6 -0.000000239 -0.000000533 0.000000108 30 6 -0.000000240 -0.000000356 0.000000073 31 6 -0.000000564 -0.000000684 -0.000000401 32 1 0.000000174 0.000000326 -0.000000036 33 1 0.000001266 -0.000000642 0.000000834 34 1 -0.000000105 0.000000901 -0.000000406 35 1 0.000001558 0.000001553 0.000000117 36 1 0.000000358 -0.000000540 0.000000395 37 1 -0.000001573 0.000000182 -0.000000835 38 1 -0.000001558 0.000000043 -0.000000743 39 1 -0.000001532 -0.000000129 -0.000000681 40 1 0.000000140 -0.000000653 0.000000323 41 1 0.000000111 -0.000000504 0.000000268 42 1 0.000000600 -0.000000851 0.000000617 43 1 -0.000000165 -0.000000976 0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001956 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000056 Search for a local minimum. Step number 90 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 90 DE= 3.55D-11 DEPred=-1.95D-11 R=-1.82D+00 Trust test=-1.82D+00 RLast= 8.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00051 0.00198 0.00230 0.00349 0.00916 Eigenvalues --- 0.01220 0.01518 0.01534 0.01583 0.01827 Eigenvalues --- 0.01866 0.01961 0.01996 0.02019 0.02112 Eigenvalues --- 0.02129 0.02154 0.02171 0.02188 0.02218 Eigenvalues --- 0.02230 0.02235 0.02255 0.02306 0.02420 Eigenvalues --- 0.02458 0.02534 0.02589 0.02636 0.02794 Eigenvalues --- 0.02829 0.03713 0.04251 0.05305 0.05616 Eigenvalues --- 0.05762 0.05874 0.06588 0.06733 0.07521 Eigenvalues --- 0.07670 0.08531 0.09158 0.10146 0.12500 Eigenvalues --- 0.13128 0.14513 0.15578 0.15891 0.15940 Eigenvalues --- 0.15995 0.15999 0.16011 0.16022 0.16121 Eigenvalues --- 0.16544 0.17680 0.19732 0.20519 0.21335 Eigenvalues --- 0.22004 0.22432 0.22913 0.23089 0.23978 Eigenvalues --- 0.24161 0.24311 0.24419 0.24693 0.24989 Eigenvalues --- 0.25194 0.25845 0.26216 0.27174 0.28205 Eigenvalues --- 0.29366 0.29825 0.30759 0.31845 0.32481 Eigenvalues --- 0.33169 0.34286 0.34447 0.35024 0.35113 Eigenvalues --- 0.35310 0.35356 0.35418 0.35474 0.35514 Eigenvalues --- 0.35550 0.35599 0.35772 0.35837 0.35945 Eigenvalues --- 0.36006 0.36176 0.36880 0.40328 0.42203 Eigenvalues --- 0.42761 0.43673 0.44190 0.46043 0.46444 Eigenvalues --- 0.46928 0.48084 0.48319 0.49606 0.49809 Eigenvalues --- 0.51259 0.51433 0.51955 0.53010 0.53736 Eigenvalues --- 0.54604 0.56418 0.57254 0.59130 0.60656 Eigenvalues --- 0.64940 0.67555 1.31575 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-5.95593206D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51155 0.48845 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29530 0.00000 0.00000 -0.00000 0.00000 3.29530 R2 3.24082 -0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 -0.00000 0.00000 -0.00000 0.00000 2.54103 R4 2.55793 -0.00000 -0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 -0.00000 0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 0.00000 0.00000 -0.00000 0.00000 2.49691 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 -0.00000 -0.00000 0.00000 -0.00000 2.53143 R12 2.74701 -0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 -0.00000 0.00000 -0.00000 2.45495 R14 2.60339 -0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05060 -0.00000 0.00000 -0.00000 0.00000 2.05060 R20 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96315 0.00000 -0.00000 0.00000 0.00000 2.96315 R22 2.77290 0.00000 0.00000 -0.00000 0.00000 2.77290 R23 2.79373 0.00000 0.00000 -0.00000 0.00000 2.79373 R24 2.77552 -0.00000 0.00000 -0.00000 -0.00000 2.77552 R25 2.98652 -0.00000 0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 0.00000 -0.00000 0.00000 0.00000 2.54025 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 -0.00000 -0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 -0.00000 -0.00000 0.00000 -0.00000 2.54930 R30 2.05727 -0.00000 -0.00000 0.00000 -0.00000 2.05727 R31 2.51989 -0.00000 -0.00000 0.00000 -0.00000 2.51989 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 0.00000 2.57993 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64456 0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 -0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 -0.00000 -0.00000 0.00000 0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 -0.00000 0.00000 -0.00000 2.64082 R44 2.70926 -0.00000 -0.00000 0.00000 -0.00000 2.70926 R45 2.61590 -0.00000 -0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 0.00000 -0.00000 0.00000 0.00000 1.55365 A2 1.86980 0.00000 -0.00000 -0.00000 -0.00000 1.86980 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-0.00000 0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.260079D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733220 5.276123 7.319197 2 9 0 -1.124124 7.878280 3.771784 3 9 0 3.834245 9.718506 3.961297 4 8 0 3.139165 5.677386 4.877622 5 1 0 3.376283 5.429702 3.957926 6 7 0 5.318379 7.406725 0.969500 7 7 0 4.494917 6.002089 2.518946 8 7 0 4.996979 7.113144 3.110083 9 7 0 2.017015 7.547526 8.471828 10 7 0 -0.448303 9.374267 15.437638 11 6 0 4.707988 6.228370 1.237044 12 6 0 5.478148 7.936525 2.169347 13 6 0 4.934100 7.260024 4.554931 14 6 0 3.530491 6.987242 5.059302 15 6 0 2.380841 8.044489 4.920567 16 6 0 1.044649 7.520215 4.566558 17 6 0 0.090941 8.347737 4.105432 18 6 0 0.283531 9.778258 4.193619 19 6 0 1.558991 10.217534 4.182511 20 6 0 2.589619 9.395837 4.384404 21 6 0 3.039691 7.615085 6.291398 22 6 0 2.290600 6.927855 7.363300 23 6 0 1.090194 5.482068 8.895655 24 6 0 1.333284 6.743648 9.357389 25 6 0 0.942626 7.293547 10.668645 26 6 0 0.246516 6.522489 11.606369 27 6 0 -0.113349 7.052195 12.832520 28 6 0 0.221023 8.374220 13.142806 29 6 0 0.916145 9.154769 12.215201 30 6 0 1.270882 8.614304 10.991158 31 6 0 -0.149407 8.927591 14.412452 32 1 0 4.413041 5.519291 0.476855 33 1 0 5.925053 8.892370 2.399124 34 1 0 0.837723 6.466649 4.694943 35 1 0 -0.579334 10.398498 4.430144 36 1 0 3.646764 8.420248 6.691235 37 1 0 0.580674 4.667203 9.387363 38 1 0 -0.020466 5.496271 11.382990 39 1 0 -0.652403 6.446778 13.551778 40 1 0 1.175124 10.179316 12.455963 41 1 0 1.809264 9.212544 10.267214 42 1 0 5.278838 8.256599 4.810873 43 1 0 5.595443 6.522479 5.016087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245929 0.000000 3 F 5.951855 5.292237 0.000000 4 O 2.845871 4.923662 4.201600 0.000000 5 H 3.744514 5.126777 4.313187 0.981536 0.000000 6 N 7.596807 7.041377 4.061752 4.797186 4.075665 7 N 5.585374 6.055023 4.040868 2.739863 1.910401 8 N 5.634129 6.204126 2.977319 2.938889 2.485854 9 N 2.562883 5.662734 5.325446 4.204160 5.167988 10 N 9.352161 11.780784 12.254189 11.749502 12.726777 11 C 6.837295 6.569675 4.512874 4.002324 3.132812 12 C 6.900955 6.794202 3.014789 4.231939 3.728407 13 C 4.671473 6.139840 2.757937 2.414676 2.476547 14 C 3.356373 4.910916 2.959339 1.379081 1.913828 15 C 3.719770 3.692168 2.415558 2.485976 2.958833 16 C 3.617610 2.337402 3.602871 2.807094 3.190171 17 C 4.739217 1.344653 3.988999 4.125376 4.396607 18 C 5.669220 2.401948 3.558809 5.043775 5.341405 19 C 5.855484 3.583282 2.339818 4.857270 5.126044 20 C 5.130154 4.058346 1.353599 3.791061 4.065827 21 C 2.869491 4.873918 3.238066 2.400695 3.214698 22 C 1.743800 5.046052 4.663068 2.909009 3.875531 23 C 1.714968 6.074462 7.058691 4.514535 5.441517 24 C 2.543188 6.206869 6.649993 4.946356 5.920684 25 C 3.989215 7.223577 7.696129 6.400992 7.377692 26 C 4.705695 8.068306 9.029589 7.372765 8.335965 27 C 6.079554 9.154290 10.069326 8.703410 9.673078 28 C 6.767523 9.480054 9.958042 9.170700 10.148294 29 C 6.299394 8.779716 8.772687 8.418674 9.386745 30 C 4.984025 7.641803 7.563667 7.035005 8.002547 31 C 8.197059 10.736617 11.212568 10.596770 11.574231 32 H 7.352429 6.861601 5.487235 4.584158 3.633283 33 H 7.406471 7.252824 2.737583 4.923438 4.573419 34 H 3.017611 2.587232 4.482405 2.439866 2.839496 35 H 6.319277 2.661153 4.490200 6.026307 6.368582 36 H 3.733834 5.619457 3.028727 3.327183 4.060481 37 H 2.444679 6.689700 8.095899 5.282434 6.154317 38 H 4.431512 8.051241 9.368437 7.234355 8.165409 39 H 6.775448 9.895454 11.082037 9.497838 10.454986 40 H 7.123141 9.273418 8.913060 9.030841 9.981010 41 H 4.918537 7.250907 6.642375 6.581313 7.521473 42 H 5.267479 6.497749 2.223916 3.351864 3.512631 43 H 4.666314 6.966998 3.798551 2.601280 2.690453 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197789 6.630624 6.149568 0.000000 10 N 15.698817 14.237262 13.665006 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431815 12 C 1.321305 2.197955 1.339576 7.200835 14.602653 13 C 3.608948 2.433211 1.453655 4.892251 12.323701 14 C 4.483189 2.890337 2.442517 3.774899 11.368314 15 C 4.964554 3.795853 3.315032 3.604274 10.971835 16 C 5.587170 4.289728 4.231778 4.024596 11.128648 17 C 6.168118 5.235838 5.155982 4.838957 11.391376 18 C 6.431859 5.899132 5.522091 5.126812 11.275050 19 C 5.688329 5.399730 4.754693 5.073161 11.463779 20 C 4.802527 4.315972 3.553866 4.522296 11.463134 21 C 5.792964 4.353256 3.768778 2.409295 9.945578 22 C 7.090658 5.402205 5.044668 1.299105 8.870257 23 C 9.187262 7.247412 7.169116 2.303202 7.766191 24 C 9.310066 7.570346 7.251760 1.377653 6.860295 25 C 10.641119 8.983553 8.579171 2.458622 5.385850 26 C 11.817303 10.044948 9.752059 3.743090 4.826389 27 C 13.052226 11.344983 10.983850 4.878467 3.505832 28 C 13.232855 11.694425 11.182826 5.072184 2.591206 29 C 12.202504 10.805756 10.184528 4.219951 3.506281 30 C 10.875390 9.433793 8.845825 2.835799 4.827456 31 C 14.591870 13.099000 12.550739 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589194 16.196251 33 H 2.149191 3.226975 2.128950 7.345685 14.520838 34 H 5.902452 4.280870 4.497682 4.101692 11.203285 35 H 7.463899 6.980624 6.605406 5.586079 11.055819 36 H 6.046468 4.896412 4.044287 2.566756 9.704602 37 H 10.040480 8.017379 8.055471 3.346273 7.734409 38 H 11.857228 9.960713 9.809690 4.102906 5.626906 39 H 13.960137 12.182612 11.890692 5.843229 3.488312 40 H 12.521687 11.278943 10.552415 4.848549 3.489127 41 H 10.100612 8.806555 8.111322 2.457409 5.644116 42 H 3.934462 3.309119 2.068724 4.954277 12.123427 43 H 4.151327 2.778071 2.083241 5.079175 12.380158 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070877 3.611972 1.516218 0.000000 15 C 4.720408 4.144174 2.695961 1.568029 0.000000 16 C 5.116110 5.057257 3.898161 2.589647 1.478376 17 C 5.834080 5.739296 4.984110 3.819859 2.449499 18 C 6.396786 5.871431 5.300928 4.368287 2.816579 19 C 5.874129 4.961413 4.502990 3.884632 2.437681 20 C 4.942288 3.921692 3.176061 2.672463 1.468741 21 C 5.500245 4.800074 2.594257 1.467356 1.580396 22 C 6.622995 6.176975 3.871093 2.617110 2.687371 23 C 8.502925 8.397721 6.064538 4.789385 4.902356 24 C 8.808754 8.382768 6.024626 4.833282 4.740776 25 C 10.211153 9.655177 7.301402 6.185111 5.972669 26 C 11.292217 10.882411 8.499422 7.339250 7.181350 27 C 12.584874 12.072702 9.697340 8.585145 8.354917 28 C 12.902895 12.175621 9.859316 8.844169 8.507570 29 C 11.977555 11.100233 8.855154 7.920851 7.522615 30 C 10.613630 9.797185 7.528496 6.552869 6.197482 31 C 14.299352 13.510929 11.215772 10.236603 9.862956 32 H 1.080589 3.137197 4.464567 4.892094 5.500276 33 H 3.150964 1.079889 2.879938 4.054625 4.431480 34 H 5.195459 5.483859 4.174847 2.766726 2.218490 35 H 7.452626 6.918498 6.345356 5.378027 3.813726 36 H 5.973168 4.902594 2.750845 2.174911 2.208851 37 H 9.268207 9.315228 7.001959 5.728535 5.882085 38 H 11.217597 11.003673 8.618639 7.404142 7.350007 39 H 13.432579 13.013944 10.621376 9.482133 9.287144 40 H 12.407871 11.373680 9.223799 8.393312 7.924231 41 H 9.942428 8.981336 6.797581 5.919202 5.502517 42 H 4.148715 2.668301 1.085132 2.174787 2.907819 43 H 3.892974 3.180757 1.092709 2.117050 3.557992 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772647 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333470 0.000000 21 C 2.638990 3.743041 4.083677 3.662324 2.647692 22 C 3.118502 4.179506 4.711688 4.634076 3.879970 23 C 4.785102 5.670697 6.420054 6.697621 6.157698 24 C 4.861937 5.630237 6.080737 6.236841 5.774346 25 C 6.107148 6.701675 6.966646 7.141396 6.828169 26 C 7.154818 7.721386 8.096312 8.395810 8.118069 27 C 8.359793 8.825091 9.067499 9.361557 9.174386 28 C 8.657928 9.038349 9.058872 9.245261 9.130364 29 C 7.822405 8.191496 8.070608 8.128150 8.011243 30 C 6.521020 6.991176 6.966792 7.000788 6.782261 31 C 10.017391 10.326116 10.263314 10.451520 10.405925 32 H 5.663517 6.312466 7.000428 6.629553 5.798397 33 H 5.513522 6.102866 5.985965 4.898880 3.914068 34 H 1.081342 2.108008 3.394880 3.853823 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477833 4.397217 4.403819 3.725954 2.718603 37 H 5.620953 6.456389 7.292884 7.671620 7.171153 38 H 7.189893 7.817040 8.373463 8.753965 8.426112 39 H 9.206869 9.664349 9.977468 10.338860 10.161122 40 H 8.326497 8.617512 8.319983 8.282441 8.231932 41 H 5.995507 6.455082 6.287802 6.172216 5.937172 42 H 4.304684 5.236433 5.258283 4.251748 2.951548 43 H 4.680522 5.870299 6.284343 5.535452 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615456 2.219634 1.365238 0.000000 25 C 4.864293 3.588324 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975517 4.405987 3.776835 2.419854 28 C 7.447346 6.306965 5.211362 4.269107 2.794645 29 C 6.478542 5.512641 4.953626 3.762260 2.420059 30 C 5.120045 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331458 7.342474 9.050905 9.478810 10.911660 33 H 5.010646 6.458452 8.786975 8.609227 9.785999 34 H 2.952327 3.073059 4.321935 4.696883 6.031573 35 H 4.930416 5.374504 6.848313 6.426023 7.132739 36 H 1.084756 2.125580 4.475312 3.907884 4.939798 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228584 6.869495 5.064266 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457907 3.726152 4.039144 2.673909 2.143539 42 H 2.759941 4.148495 6.475199 6.207030 7.351441 43 H 3.058117 4.073786 6.035791 6.087842 7.361702 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384276 0.000000 31 C 3.716904 2.452468 1.433681 2.452535 3.717610 32 H 11.926123 13.247658 13.643678 12.776296 11.401879 33 H 11.074090 12.194437 12.175021 11.023310 9.775565 34 H 6.936891 8.213864 8.682484 7.986640 6.666511 35 H 8.197785 9.056203 8.980464 8.024364 7.046528 36 H 6.270704 7.329761 7.304833 6.205642 4.916484 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631928 9.740282 9.747637 8.640826 7.374794 43 H 8.487806 9.693685 9.917505 8.980647 7.666749 31 32 33 34 35 31 C 0.000000 32 H 15.054345 0.000000 33 H 13.461811 4.166409 0.000000 34 H 10.072767 5.610049 6.085707 0.000000 35 H 10.099251 8.022404 6.978576 4.187793 0.000000 36 H 8.618904 6.900816 4.882183 3.961369 5.185163 37 H 6.628383 9.737054 9.759605 5.032185 7.665989 38 H 4.579107 11.772862 11.295686 6.812349 8.525622 39 H 2.673611 14.052493 13.176704 8.981336 9.941108 40 H 2.673770 13.255148 11.196341 8.609946 8.218268 41 H 4.593538 10.782899 8.885329 6.287610 6.417420 42 H 11.050177 5.198670 2.576495 4.789661 6.249069 43 H 11.272957 4.796779 3.545916 4.768873 7.314009 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634062 2.243046 0.000000 39 H 8.333335 4.693583 2.450806 0.000000 40 H 6.514247 6.336645 4.950920 4.297965 0.000000 41 H 4.097776 4.789959 4.289936 4.949507 2.475359 42 H 2.495237 7.476681 8.882272 10.717205 8.887334 43 H 3.194527 6.906375 8.551549 10.578248 9.394862 41 42 43 41 H 0.000000 42 H 6.536317 0.000000 43 H 7.010417 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202178 0.0637650 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4142956973 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000013 -0.000006 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2012. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2254 210. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2012. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1162 218. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001030 0.000000091 -0.000000524 2 9 0.000000617 0.000001907 -0.000000487 3 9 0.000001344 -0.000000099 0.000000682 4 8 -0.000000446 0.000000014 -0.000000208 5 1 -0.000000380 0.000000062 -0.000000219 6 7 0.000000888 -0.000000133 0.000000449 7 7 0.000000114 -0.000000105 0.000000071 8 7 0.000000380 -0.000000392 0.000000346 9 7 -0.000000237 -0.000000256 -0.000000017 10 7 -0.000000641 -0.000000566 -0.000000006 11 6 0.000000374 0.000000024 0.000000167 12 6 0.000000876 -0.000000423 0.000000634 13 6 0.000000230 -0.000000671 0.000000385 14 6 0.000000035 -0.000000212 0.000000092 15 6 0.000000518 0.000000289 0.000000132 16 6 0.000000324 0.000000896 -0.000000185 17 6 0.000000786 0.000001404 -0.000000191 18 6 0.000001330 0.000001272 0.000000109 19 6 0.000001445 0.000000719 0.000000402 20 6 0.000001126 0.000000348 0.000000414 21 6 0.000000118 -0.000000252 0.000000168 22 6 -0.000000338 -0.000000120 -0.000000100 23 6 -0.000001173 0.000000058 -0.000000580 24 6 -0.000000728 -0.000000129 -0.000000311 25 6 -0.000000726 -0.000000219 -0.000000266 26 6 -0.000001210 -0.000000123 -0.000000487 27 6 -0.000001141 -0.000000075 -0.000000422 28 6 -0.000000701 -0.000000381 -0.000000072 29 6 -0.000000271 -0.000000584 0.000000211 30 6 -0.000000244 -0.000000398 0.000000073 31 6 -0.000000599 -0.000000602 -0.000000391 32 1 0.000000219 0.000000316 -0.000000038 33 1 0.000001227 -0.000000640 0.000000846 34 1 -0.000000093 0.000000952 -0.000000433 35 1 0.000001539 0.000001577 0.000000094 36 1 0.000000368 -0.000000548 0.000000392 37 1 -0.000001581 0.000000161 -0.000000814 38 1 -0.000001577 0.000000019 -0.000000765 39 1 -0.000001520 -0.000000134 -0.000000693 40 1 0.000000172 -0.000000684 0.000000327 41 1 0.000000126 -0.000000498 0.000000245 42 1 0.000000603 -0.000000851 0.000000626 43 1 -0.000000121 -0.000001015 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001907 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000043 Search for a local minimum. Step number 91 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 91 DE= 3.27D-11 DEPred=-1.26D-11 R=-2.60D+00 Trust test=-2.60D+00 RLast= 3.54D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00060 0.00188 0.00253 0.00455 0.00947 Eigenvalues --- 0.01212 0.01458 0.01539 0.01583 0.01828 Eigenvalues --- 0.01865 0.01963 0.01988 0.02035 0.02113 Eigenvalues --- 0.02133 0.02157 0.02173 0.02184 0.02216 Eigenvalues --- 0.02232 0.02235 0.02261 0.02302 0.02416 Eigenvalues --- 0.02458 0.02534 0.02592 0.02633 0.02806 Eigenvalues --- 0.02870 0.03687 0.04247 0.05292 0.05621 Eigenvalues --- 0.05755 0.05884 0.06585 0.06745 0.07525 Eigenvalues --- 0.07682 0.08454 0.09159 0.10168 0.12481 Eigenvalues --- 0.12962 0.14470 0.15544 0.15892 0.15939 Eigenvalues --- 0.15991 0.15999 0.16009 0.16022 0.16119 Eigenvalues --- 0.16526 0.17645 0.19713 0.20479 0.21343 Eigenvalues --- 0.21998 0.22311 0.22914 0.23092 0.23988 Eigenvalues --- 0.24162 0.24311 0.24388 0.24706 0.24985 Eigenvalues --- 0.25183 0.25844 0.26247 0.27030 0.28209 Eigenvalues --- 0.29354 0.29853 0.30741 0.31855 0.32476 Eigenvalues --- 0.33179 0.34270 0.34427 0.35025 0.35113 Eigenvalues --- 0.35295 0.35350 0.35399 0.35464 0.35490 Eigenvalues --- 0.35534 0.35600 0.35759 0.35841 0.35953 Eigenvalues --- 0.36004 0.36179 0.36888 0.40423 0.42221 Eigenvalues --- 0.42760 0.43914 0.44267 0.46035 0.46360 Eigenvalues --- 0.46930 0.48134 0.48314 0.49487 0.49779 Eigenvalues --- 0.51165 0.51380 0.51971 0.53050 0.53844 Eigenvalues --- 0.54548 0.56449 0.57332 0.59112 0.60687 Eigenvalues --- 0.64945 0.67714 1.29570 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-4.23751967D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.96238033D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005516 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 0.00000 0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 -0.00000 0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 -0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96315 -0.00000 0.00000 -0.00000 -0.00000 2.96314 R22 2.77290 -0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98651 0.00000 0.00000 0.00000 0.00000 2.98652 R26 2.54025 -0.00000 0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 -0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 -0.00000 0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 -0.00000 0.00000 0.00000 0.00000 2.05727 R31 2.51989 0.00000 0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57993 0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64303 0.00000 0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 -0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 -0.00000 0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 -0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 -0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79617 0.00000 0.00000 0.00000 0.00000 1.79617 A5 1.90787 0.00000 0.00000 -0.00000 -0.00000 1.90787 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99788 -0.00000 0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 -0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 -0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 -0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88966 -0.00000 0.00000 0.00000 0.00000 1.88966 A17 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A19 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A20 1.90505 0.00000 0.00000 -0.00000 -0.00000 1.90505 A21 1.97114 0.00000 0.00000 0.00000 0.00000 1.97115 A22 2.00502 0.00000 0.00000 0.00000 0.00000 2.00502 A23 2.00656 0.00000 0.00000 0.00000 0.00000 2.00656 A24 2.12703 -0.00000 0.00000 -0.00000 -0.00000 2.12703 A25 2.10828 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.18930 A45 2.02629 -0.00000 0.00000 0.00000 0.00000 2.02629 A46 2.14644 0.00000 0.00000 0.00000 0.00000 2.14644 A47 1.92981 0.00000 0.00000 -0.00000 -0.00000 1.92981 A48 1.94080 -0.00000 0.00000 -0.00000 -0.00000 1.94080 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19489 0.00000 0.00000 0.00000 0.00000 2.19489 A51 2.09906 -0.00000 0.00000 -0.00000 -0.00000 2.09906 A52 1.93382 -0.00000 0.00000 0.00000 0.00000 1.93382 A53 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A54 2.24915 0.00000 0.00000 -0.00000 -0.00000 2.24915 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07772 -0.00000 0.00000 -0.00000 -0.00000 2.07772 A57 2.21202 0.00000 0.00000 0.00000 0.00000 2.21202 A58 2.12018 0.00000 0.00000 0.00000 0.00000 2.12018 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07434 -0.00000 0.00000 -0.00000 -0.00000 2.07434 A61 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A62 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.07288 0.00000 0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A66 2.09413 0.00000 0.00000 -0.00000 -0.00000 2.09413 A67 2.09400 0.00000 0.00000 -0.00000 -0.00000 2.09400 A68 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.09369 0.00000 0.00000 -0.00000 -0.00000 2.09369 A72 2.09932 -0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 -0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 0.00000 -0.00000 -0.00000 2.07645 A75 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A76 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00920 0.00000 0.00000 -0.00000 -0.00000 0.00920 D2 3.12517 0.00000 0.00000 -0.00000 -0.00000 3.12517 D3 -0.00783 -0.00000 0.00000 0.00000 0.00000 -0.00783 D4 3.14005 0.00000 0.00000 0.00001 0.00001 3.14006 D5 -0.81324 -0.00000 0.00000 0.00002 0.00002 -0.81322 D6 1.73350 -0.00000 0.00000 0.00002 0.00002 1.73352 D7 2.95449 0.00000 0.00000 0.00002 0.00002 2.95451 D8 -0.00820 0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D10 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D11 -3.13188 -0.00000 0.00000 0.00000 0.00000 -3.13188 D12 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D13 3.12649 0.00000 0.00000 -0.00000 -0.00000 3.12649 D14 0.00525 -0.00000 0.00000 0.00000 0.00000 0.00525 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D17 3.13461 -0.00000 0.00000 -0.00000 -0.00000 3.13461 D18 -3.12953 -0.00000 0.00000 0.00000 0.00000 -3.12953 D19 0.01014 -0.00000 0.00000 0.00000 0.00000 0.01014 D20 -0.87099 -0.00000 0.00000 -0.00002 -0.00002 -0.87101 D21 -3.02768 -0.00000 0.00000 -0.00002 -0.00002 -3.02770 D22 1.18541 -0.00000 0.00000 -0.00002 -0.00002 1.18539 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-2.56369 D41 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 D42 -0.07523 0.00000 0.00000 -0.00000 -0.00000 -0.07523 D43 0.10053 -0.00000 0.00000 -0.00000 -0.00000 0.10053 D44 2.67384 -0.00000 0.00000 -0.00000 -0.00000 2.67384 D45 -2.36174 -0.00000 0.00000 0.00000 0.00000 -2.36174 D46 0.21157 -0.00000 0.00000 0.00000 0.00000 0.21157 D47 -2.85262 0.00000 0.00000 -0.00001 -0.00001 -2.85263 D48 0.30341 -0.00000 0.00000 -0.00001 -0.00001 0.30340 D49 -0.25728 0.00000 0.00000 -0.00000 -0.00000 -0.25728 D50 2.89876 -0.00000 0.00000 -0.00000 -0.00000 2.89875 D51 2.32186 0.00000 0.00000 -0.00001 -0.00001 2.32185 D52 -0.80529 0.00000 0.00000 -0.00001 -0.00001 -0.80530 D53 0.03045 0.00000 0.00000 0.00000 0.00000 0.03046 D54 3.04216 -0.00000 0.00000 0.00000 0.00000 3.04216 D55 -2.52106 -0.00000 0.00000 0.00000 0.00000 -2.52106 D56 0.49064 -0.00000 0.00000 0.00000 0.00000 0.49064 D57 1.19108 -0.00000 0.00000 0.00000 0.00000 1.19108 D58 -2.08040 -0.00000 0.00000 0.00000 0.00000 -2.08040 D59 -0.21496 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0.00000 0.00000 0.00015 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14150 D97 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14122 -0.00000 0.00000 0.00001 0.00001 3.14123 D100 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D104 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 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 0.000310 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.239612D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733218 5.276129 7.319195 2 9 0 -1.124134 7.878234 3.771768 3 9 0 3.834212 9.718522 3.961285 4 8 0 3.139177 5.677393 4.877625 5 1 0 3.376317 5.429700 3.957937 6 7 0 5.318384 7.406723 0.969505 7 7 0 4.494967 6.002077 2.518965 8 7 0 4.996988 7.113156 3.110091 9 7 0 2.017002 7.547535 8.471822 10 7 0 -0.448255 9.374251 15.437661 11 6 0 4.708034 6.228349 1.237061 12 6 0 5.478130 7.936544 2.169346 13 6 0 4.934095 7.260051 4.554936 14 6 0 3.530487 6.987254 5.059300 15 6 0 2.380827 8.044488 4.920556 16 6 0 1.044641 7.520197 4.566545 17 6 0 0.090924 8.347706 4.105418 18 6 0 0.283496 9.778231 4.193606 19 6 0 1.558951 10.217521 4.182497 20 6 0 2.589589 9.395838 4.384391 21 6 0 3.039676 7.615097 6.291393 22 6 0 2.290590 6.927864 7.363296 23 6 0 1.090193 5.482074 8.895653 24 6 0 1.333275 6.743655 9.357385 25 6 0 0.942622 7.293552 10.668643 26 6 0 0.246434 6.522523 11.606333 27 6 0 -0.113417 7.052224 12.832490 28 6 0 0.221045 8.374217 13.142816 29 6 0 0.916241 9.154739 12.215244 30 6 0 1.270964 8.614278 10.991195 31 6 0 -0.149370 8.927583 14.412469 32 1 0 4.413116 5.519251 0.476879 33 1 0 5.924998 8.892408 2.399114 34 1 0 0.837730 6.466628 4.694928 35 1 0 -0.579376 10.398461 4.430132 36 1 0 3.646740 8.420269 6.691229 37 1 0 0.580685 4.667203 9.387366 38 1 0 -0.020623 5.496332 11.382920 39 1 0 -0.652531 6.446829 13.551721 40 1 0 1.175288 10.179261 12.456037 41 1 0 1.809404 9.212498 10.267277 42 1 0 5.278817 8.256633 4.810870 43 1 0 5.595447 6.522520 5.016103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245918 0.000000 3 F 5.951856 5.292237 0.000000 4 O 2.845874 4.923662 4.201604 0.000000 5 H 3.744517 5.126797 4.313198 0.981536 0.000000 6 N 7.596802 7.041380 4.061764 4.797179 4.075656 7 N 5.585380 6.055063 4.040897 2.739865 1.910402 8 N 5.634130 6.204136 2.977332 2.938886 2.485849 9 N 2.562883 5.662739 5.325447 4.204160 5.167990 10 N 9.352161 11.780830 12.254193 11.749501 12.726778 11 C 6.837296 6.569707 4.512900 4.002321 3.132808 12 C 6.900950 6.794192 3.014789 4.231930 3.728397 13 C 4.671476 6.139841 2.757943 2.414676 2.476543 14 C 3.356375 4.910915 2.959343 1.379081 1.913830 15 C 3.719768 3.692168 2.415558 2.485976 2.958843 16 C 3.617604 2.337402 3.602871 2.807094 3.190187 17 C 4.739207 1.344653 3.989000 4.125376 4.396627 18 C 5.669208 2.401949 3.558809 5.043775 5.341423 19 C 5.855476 3.583282 2.339818 4.857271 5.126059 20 C 5.130150 4.058346 1.353599 3.791063 4.065840 21 C 2.869491 4.873918 3.238069 2.400695 3.214701 22 C 1.743800 5.046050 4.663070 2.909010 3.875534 23 C 1.714968 6.074458 7.058692 4.514537 5.441521 24 C 2.543188 6.206872 6.649994 4.946357 5.920687 25 C 3.989215 7.223588 7.696130 6.400993 7.377695 26 C 4.705696 8.068260 9.029580 7.372768 8.335969 27 C 6.079555 9.154263 10.069320 8.703413 9.673081 28 C 6.767524 9.480087 9.958044 9.170700 10.148296 29 C 6.299394 8.779800 8.772699 8.418671 9.386746 30 C 4.984025 7.641884 7.563679 7.035002 8.002547 31 C 8.197060 10.736658 11.212572 10.596769 11.574233 32 H 7.352431 6.861650 5.487266 4.584157 3.633282 33 H 7.406463 7.252792 2.737559 4.923427 4.573408 34 H 3.017609 2.587232 4.482405 2.439863 2.839507 35 H 6.319261 2.661155 4.490200 6.026306 6.368599 36 H 3.733835 5.619457 3.028729 3.327183 4.060482 37 H 2.444678 6.689699 8.095901 5.282436 6.154320 38 H 4.431513 8.051139 9.368421 7.234361 8.165415 39 H 6.775449 9.895393 11.082026 9.497843 10.454991 40 H 7.123141 9.273543 8.913078 9.030836 9.981009 41 H 4.918535 7.251037 6.642397 6.581307 7.521472 42 H 5.267482 6.497747 2.223916 3.351864 3.512628 43 H 4.666319 6.967001 3.798555 2.601283 2.690448 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197787 6.630631 6.149566 0.000000 10 N 15.698816 14.237265 13.664999 7.611655 0.000000 11 C 1.353764 1.319043 2.091559 7.830944 15.431820 12 C 1.321305 2.197955 1.339576 7.200829 14.602644 13 C 3.608948 2.433210 1.453655 4.892246 12.323685 14 C 4.483185 2.890346 2.442518 3.774899 11.368312 15 C 4.964553 3.795876 3.315036 3.604278 10.971849 16 C 5.587168 4.289758 4.231783 4.024602 11.128675 17 C 6.168123 5.235877 5.155992 4.838960 11.391410 18 C 6.431871 5.899173 5.522104 5.126810 11.275080 19 C 5.688342 5.399769 4.754707 5.073159 11.463799 20 C 4.802535 4.316004 3.553877 4.522297 11.463146 21 C 5.792963 4.353265 3.768779 2.409294 9.945577 22 C 7.090656 5.402213 5.044668 1.299105 8.870257 23 C 9.187258 7.247417 7.169115 2.303202 7.766191 24 C 9.310063 7.570352 7.251759 1.377652 6.860294 25 C 10.641117 8.983558 8.579169 2.458621 5.385850 26 C 11.817300 10.044956 9.752063 3.743089 4.826388 27 C 13.052223 11.344990 10.983852 4.878467 3.505830 28 C 13.232853 11.694429 11.182821 5.072183 2.591205 29 C 12.202502 10.805757 10.184516 4.219951 3.506281 30 C 10.875388 9.433794 8.845814 2.835798 4.827456 31 C 14.591868 13.099003 12.550733 6.472170 1.157525 32 H 2.150521 2.099984 3.132929 8.589203 16.196263 33 H 2.149191 3.226975 2.128950 7.345673 14.520821 34 H 5.902441 4.280889 4.497681 4.101703 11.203318 35 H 7.463913 6.980667 6.605419 5.586073 11.055853 36 H 6.046469 4.896420 4.044287 2.566754 9.704594 37 H 10.040475 8.017382 8.055470 3.346272 7.734410 38 H 11.857226 9.960724 9.809702 4.102906 5.626904 39 H 13.960135 12.182620 11.890698 5.843229 3.488309 40 H 12.521686 11.278942 10.552397 4.848549 3.489128 41 H 10.100610 8.806554 8.111303 2.457408 5.644117 42 H 3.934463 3.309120 2.068724 4.954274 12.123411 43 H 4.151329 2.778060 2.083240 5.079166 12.380128 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481926 2.538633 0.000000 14 C 4.070880 3.611966 1.516218 0.000000 15 C 4.720423 4.144164 2.695960 1.568028 0.000000 16 C 5.116130 5.057245 3.898161 2.589646 1.478376 17 C 5.834112 5.739287 4.984112 3.819859 2.449499 18 C 6.396823 5.871427 5.300930 4.368287 2.816579 19 C 5.874165 4.961410 4.502993 3.884632 2.437680 20 C 4.942315 3.921687 3.176064 2.672465 1.468741 21 C 5.500251 4.800068 2.594256 1.467357 1.580397 22 C 6.622999 6.176970 3.871091 2.617111 2.687372 23 C 8.502926 8.397715 6.064537 4.789385 4.902357 24 C 8.808757 8.382762 6.024623 4.833282 4.740778 25 C 10.211157 9.655170 7.301396 6.185110 5.972674 26 C 11.292219 10.882408 8.499430 7.339252 7.181338 27 C 12.584877 12.072698 9.697343 8.585146 8.354911 28 C 12.902900 12.175612 9.859304 8.844168 8.507581 29 C 11.977560 11.100220 8.855129 7.920846 7.522642 30 C 10.613635 9.797172 7.528472 6.552864 6.197509 31 C 14.299357 13.510920 11.215758 10.236600 9.862969 32 H 1.080589 3.137197 4.464566 4.892101 5.500299 33 H 3.150964 1.079889 2.879939 4.054613 4.431455 34 H 5.195467 5.483842 4.174844 2.766724 2.218490 35 H 7.452666 6.918494 6.345357 5.378025 3.813725 36 H 5.973174 4.902591 2.750842 2.174911 2.208852 37 H 9.268207 9.315222 7.001957 5.728536 5.882087 38 H 11.217598 11.003675 8.618660 7.404148 7.349980 39 H 13.432581 13.013942 10.621386 9.482136 9.287129 40 H 12.407877 11.373663 9.223763 8.393306 7.924269 41 H 9.942434 8.981318 6.797542 5.919194 5.502562 42 H 4.148716 2.668301 1.085132 2.174787 2.907815 43 H 3.892968 3.180763 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411875 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638991 3.743040 4.083674 3.662322 2.647692 22 C 3.118503 4.179503 4.711682 4.634071 3.879969 23 C 4.785102 5.670692 6.420045 6.697615 6.157696 24 C 4.861941 5.630238 6.080732 6.236837 5.774345 25 C 6.107158 6.701683 6.966648 7.141396 6.828171 26 C 7.154796 7.721347 8.096267 8.395776 8.118051 27 C 8.359781 8.825067 9.067468 9.361533 9.174374 28 C 8.657949 9.038373 9.058891 9.245273 9.130373 29 C 7.822455 8.191564 8.070674 8.128198 8.011271 30 C 6.521071 6.991243 6.966858 7.000835 6.782290 31 C 10.017415 10.326146 10.263339 10.451537 10.405936 32 H 5.663548 6.312512 7.000480 6.629601 5.798433 33 H 5.513493 6.102835 5.985936 4.898852 3.914042 34 H 1.081343 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181819 1.088659 2.160209 3.324107 36 H 3.477834 4.397216 4.403815 3.725951 2.718603 37 H 5.620955 6.456388 7.292878 7.671616 7.171153 38 H 7.189839 7.816957 8.373373 8.753900 8.426076 39 H 9.206839 9.664300 9.977409 10.338816 10.161098 40 H 8.326570 8.617614 8.320089 8.282519 8.231978 41 H 5.995589 6.455195 6.287919 6.172304 5.937225 42 H 4.304681 5.236430 5.258280 4.251746 2.951545 43 H 4.680523 5.870301 6.284344 5.535453 4.205972 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890044 2.424744 0.000000 24 C 3.615456 2.219634 1.365237 0.000000 25 C 4.864292 3.588323 2.539040 1.474582 0.000000 26 C 6.102827 4.727181 3.023615 2.507566 1.399438 27 C 7.283184 5.975517 4.405988 3.776835 2.419854 28 C 7.447344 6.306965 5.211362 4.269107 2.794645 29 C 6.478540 5.512641 4.953626 3.762260 2.420059 30 C 5.120043 4.128593 3.772887 2.484441 1.398629 31 C 8.822953 7.722896 6.621427 5.702775 4.228325 32 H 6.331467 7.342482 9.050909 9.478817 10.911669 33 H 5.010633 6.458441 8.786965 8.609216 9.785986 34 H 2.952329 3.073065 4.321941 4.696894 6.031590 35 H 4.930410 5.374494 6.848299 6.426014 7.132738 36 H 1.084756 2.125579 4.475311 3.907882 4.939794 37 H 4.931710 3.482991 1.079534 2.208833 2.944551 38 H 6.306999 4.852666 2.724080 2.737088 2.160564 39 H 8.228584 6.869495 5.064267 4.650159 3.401998 40 H 6.932078 6.144224 5.894670 4.629253 3.402385 41 H 4.457904 3.726150 4.039143 2.673908 2.143538 42 H 2.759940 4.148494 6.475199 6.207028 7.351436 43 H 3.058113 4.073782 6.035790 6.087835 7.361690 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421107 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384277 0.000000 31 C 3.716904 2.452468 1.433680 2.452534 3.717610 32 H 11.926128 13.247665 13.643689 12.776310 11.401892 33 H 11.074084 12.194428 12.175005 11.023288 9.775543 34 H 6.936878 8.213861 8.682511 7.986692 6.666564 35 H 8.197726 9.056160 8.980484 8.024442 7.046603 36 H 6.270707 7.329762 7.304826 6.205628 4.916468 37 H 2.911657 4.247232 5.289111 5.314835 4.316034 38 H 1.083652 2.128535 3.381991 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403063 2.154166 1.083850 2.145713 41 H 3.387021 3.865791 3.390328 2.143747 1.082517 42 H 8.631936 9.740286 9.747625 8.640799 7.374769 43 H 8.487819 9.693690 9.917482 8.980600 7.666703 31 32 33 34 35 31 C 0.000000 32 H 15.054357 0.000000 33 H 13.461794 4.166409 0.000000 34 H 10.072798 5.610067 6.085677 0.000000 35 H 10.099279 8.022460 6.978546 4.187793 0.000000 36 H 8.618896 6.900824 4.882174 3.961371 5.185157 37 H 6.628384 9.737057 9.759595 5.032193 7.665978 38 H 4.579107 11.772862 11.295686 6.812303 8.525510 39 H 2.673611 14.052496 13.176698 8.981316 9.941032 40 H 2.673770 13.255166 11.196313 8.610017 8.218396 41 H 4.593538 10.782916 8.885300 6.287688 6.417557 42 H 11.050162 5.198671 2.576496 4.789657 6.249065 43 H 11.272930 4.796771 3.545928 4.768873 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634073 2.243048 0.000000 39 H 8.333339 4.693585 2.450806 0.000000 40 H 6.514226 6.336645 4.950920 4.297964 0.000000 41 H 4.097749 4.789958 4.289936 4.949507 2.475359 42 H 2.495236 7.476681 8.882295 10.717217 8.887295 43 H 3.194520 6.906372 8.551588 10.578267 9.394795 41 42 43 41 H 0.000000 42 H 6.536274 0.000000 43 H 7.010344 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202165 0.0637649 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4134421841 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000034 -0.000031 0.000021 Rot= 1.000000 0.000001 -0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2068 296. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 2225 2132. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000865 0.000000212 -0.000000524 2 9 0.000000600 0.000001968 -0.000000471 3 9 0.000001275 -0.000000236 0.000000680 4 8 -0.000000433 -0.000000075 -0.000000103 5 1 -0.000000463 0.000000181 -0.000000270 6 7 0.000000811 -0.000000286 0.000000592 7 7 -0.000000091 -0.000000109 0.000000242 8 7 0.000000270 -0.000000606 0.000000243 9 7 -0.000000197 -0.000000133 0.000000070 10 7 -0.000000963 0.000000032 0.000001077 11 6 0.000000543 0.000000341 -0.000000128 12 6 0.000000962 -0.000000276 0.000000567 13 6 0.000000494 -0.000000680 0.000000455 14 6 0.000000432 -0.000000288 0.000000111 15 6 0.000000271 0.000000326 0.000000330 16 6 0.000000515 0.000000688 -0.000000248 17 6 0.000000789 0.000001549 -0.000000173 18 6 0.000001136 0.000001260 0.000000095 19 6 0.000001457 0.000000796 0.000000493 20 6 0.000001394 0.000000215 0.000000316 21 6 -0.000000138 -0.000000123 -0.000000154 22 6 -0.000000343 -0.000000259 -0.000000124 23 6 -0.000001364 -0.000000111 -0.000000384 24 6 -0.000000649 -0.000000182 -0.000000421 25 6 -0.000000724 -0.000000335 -0.000000271 26 6 -0.000001276 -0.000000257 -0.000000296 27 6 -0.000001209 -0.000000490 -0.000000570 28 6 -0.000000579 -0.000000181 -0.000000224 29 6 -0.000000186 -0.000000541 -0.000000025 30 6 -0.000000192 -0.000000070 0.000000129 31 6 -0.000000414 -0.000001214 -0.000001271 32 1 0.000000150 0.000000296 0.000000053 33 1 0.000001284 -0.000000705 0.000000821 34 1 -0.000000107 0.000001073 -0.000000378 35 1 0.000001522 0.000001524 0.000000067 36 1 0.000000354 -0.000000585 0.000000371 37 1 -0.000001572 0.000000221 -0.000000837 38 1 -0.000001533 0.000000090 -0.000000730 39 1 -0.000001527 -0.000000146 -0.000000684 40 1 0.000000156 -0.000000621 0.000000305 41 1 0.000000077 -0.000000529 0.000000314 42 1 0.000000591 -0.000000848 0.000000596 43 1 -0.000000261 -0.000000887 0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001968 RMS 0.000000683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001339 RMS 0.000000116 Search for a local minimum. Step number 92 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 92 DE= -1.09D-11 DEPred=-2.24D-11 R= 4.87D-01 Trust test= 4.87D-01 RLast= 1.87D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00069 0.00201 0.00231 0.00329 0.00940 Eigenvalues --- 0.01244 0.01507 0.01541 0.01585 0.01827 Eigenvalues --- 0.01865 0.01962 0.01993 0.02033 0.02113 Eigenvalues --- 0.02131 0.02158 0.02172 0.02187 0.02217 Eigenvalues --- 0.02232 0.02235 0.02258 0.02304 0.02427 Eigenvalues --- 0.02462 0.02535 0.02590 0.02637 0.02773 Eigenvalues --- 0.02874 0.03757 0.04279 0.05293 0.05614 Eigenvalues --- 0.05768 0.05868 0.06612 0.06739 0.07525 Eigenvalues --- 0.07680 0.08510 0.09149 0.10147 0.12464 Eigenvalues --- 0.13176 0.14327 0.15598 0.15891 0.15942 Eigenvalues --- 0.15998 0.16000 0.16010 0.16023 0.16119 Eigenvalues --- 0.16550 0.17687 0.19680 0.20524 0.21323 Eigenvalues --- 0.22006 0.22430 0.22905 0.23068 0.23973 Eigenvalues --- 0.24167 0.24294 0.24417 0.24683 0.24992 Eigenvalues --- 0.25187 0.25827 0.26167 0.27178 0.28147 Eigenvalues --- 0.29368 0.29851 0.30832 0.31844 0.32456 Eigenvalues --- 0.33170 0.34259 0.34450 0.35023 0.35115 Eigenvalues --- 0.35298 0.35357 0.35414 0.35475 0.35502 Eigenvalues --- 0.35536 0.35599 0.35750 0.35850 0.35956 Eigenvalues --- 0.36007 0.36177 0.36855 0.40405 0.42213 Eigenvalues --- 0.42761 0.43597 0.44162 0.46042 0.46460 Eigenvalues --- 0.46932 0.48094 0.48289 0.49562 0.49769 Eigenvalues --- 0.51257 0.51524 0.51955 0.53011 0.53703 Eigenvalues --- 0.54602 0.56404 0.57212 0.59178 0.60736 Eigenvalues --- 0.64954 0.67415 1.32996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-9.32897418D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50189 0.49811 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002544 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 -0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 -0.00000 0.00000 0.00000 0.00000 2.54103 R4 2.55793 -0.00000 -0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 -0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 -0.00000 0.00000 -0.00000 2.49691 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 -0.00000 0.00000 -0.00000 0.00000 2.05060 R20 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96314 0.00000 0.00000 0.00000 0.00000 2.96315 R22 2.77290 0.00000 -0.00000 0.00000 0.00000 2.77290 R23 2.79373 -0.00000 -0.00000 0.00000 -0.00000 2.79373 R24 2.77552 -0.00000 -0.00000 0.00000 0.00000 2.77552 R25 2.98652 -0.00000 -0.00000 -0.00000 -0.00000 2.98652 R26 2.54025 0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 -0.00000 -0.00000 0.00000 -0.00000 2.73277 R29 2.54930 0.00000 0.00000 -0.00000 0.00000 2.54930 R30 2.05727 -0.00000 -0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.307792D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733208 5.276131 7.319193 2 9 0 -1.124128 7.878249 3.771763 3 9 0 3.834225 9.718513 3.961287 4 8 0 3.139173 5.677390 4.877627 5 1 0 3.376299 5.429702 3.957934 6 7 0 5.318390 7.406724 0.969507 7 7 0 4.494939 6.002088 2.518958 8 7 0 4.996985 7.113152 3.110090 9 7 0 2.017007 7.547532 8.471826 10 7 0 -0.448267 9.374256 15.437657 11 6 0 4.708013 6.228363 1.237055 12 6 0 5.478147 7.936534 2.169351 13 6 0 4.934097 7.260040 4.554937 14 6 0 3.530488 6.987249 5.059302 15 6 0 2.380831 8.044487 4.920559 16 6 0 1.044644 7.520202 4.566546 17 6 0 0.090931 8.347716 4.105415 18 6 0 0.283509 9.778239 4.193601 19 6 0 1.558967 10.217524 4.182496 20 6 0 2.589601 9.395836 4.384393 21 6 0 3.039678 7.615094 6.291395 22 6 0 2.290590 6.927863 7.363297 23 6 0 1.090184 5.482075 8.895652 24 6 0 1.333276 6.743654 9.357387 25 6 0 0.942625 7.293550 10.668646 26 6 0 0.246474 6.522507 11.606352 27 6 0 -0.113382 7.052209 12.832507 28 6 0 0.221040 8.374217 13.142815 29 6 0 0.916201 9.154752 12.215228 30 6 0 1.270928 8.614290 10.991181 31 6 0 -0.149380 8.927583 14.412466 32 1 0 4.413079 5.519275 0.476870 33 1 0 5.925039 8.892386 2.399125 34 1 0 0.837726 6.466635 4.694931 35 1 0 -0.579361 10.398473 4.430123 36 1 0 3.646744 8.420263 6.691231 37 1 0 0.580667 4.667208 9.387360 38 1 0 -0.020550 5.496304 11.382954 39 1 0 -0.652467 6.446804 13.551751 40 1 0 1.175218 10.179284 12.456007 41 1 0 1.809340 9.212520 10.267250 42 1 0 5.278825 8.256620 4.810874 43 1 0 5.595445 6.522504 5.016100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245917 0.000000 3 F 5.951854 5.292236 0.000000 4 O 2.845873 4.923663 4.201601 0.000000 5 H 3.744515 5.126781 4.313189 0.981536 0.000000 6 N 7.596807 7.041379 4.061756 4.797185 4.075663 7 N 5.585376 6.055033 4.040875 2.739863 1.910402 8 N 5.634131 6.204129 2.977323 2.938888 2.485853 9 N 2.562883 5.662747 5.325449 4.204159 5.167988 10 N 9.352161 11.780828 12.254196 11.749501 12.726776 11 C 6.837296 6.569683 4.512881 4.002324 3.132811 12 C 6.900955 6.794201 3.014790 4.231937 3.728405 13 C 4.671477 6.139840 2.757939 2.414676 2.476547 14 C 3.356374 4.910916 2.959340 1.379081 1.913828 15 C 3.719766 3.692168 2.415558 2.485976 2.958835 16 C 3.617602 2.337402 3.602870 2.807095 3.190174 17 C 4.739206 1.344653 3.988999 4.125376 4.396611 18 C 5.669208 2.401948 3.558809 5.043775 5.341409 19 C 5.855475 3.583282 2.339818 4.857270 5.126047 20 C 5.130149 4.058346 1.353599 3.791061 4.065830 21 C 2.869491 4.873919 3.238068 2.400695 3.214699 22 C 1.743800 5.046053 4.663069 2.909009 3.875532 23 C 1.714968 6.074460 7.058691 4.514535 5.441518 24 C 2.543188 6.206879 6.649995 4.946356 5.920684 25 C 3.989215 7.223596 7.696133 6.400992 7.377693 26 C 4.705695 8.068295 9.029587 7.372766 8.335966 27 C 6.079554 9.154291 10.069326 8.703411 9.673078 28 C 6.767523 9.480089 9.958047 9.170699 10.148294 29 C 6.299394 8.779778 8.772698 8.418672 9.386745 30 C 4.984025 7.641862 7.563677 7.035003 8.002546 31 C 8.197059 10.736657 11.212575 10.596768 11.574231 32 H 7.352429 6.861613 5.487243 4.584158 3.633283 33 H 7.406471 7.252818 2.737579 4.923436 4.573417 34 H 3.017604 2.587232 4.482405 2.439865 2.839497 35 H 6.319263 2.661154 4.490200 6.026307 6.368586 36 H 3.733835 5.619458 3.028729 3.327182 4.060481 37 H 2.444679 6.689697 8.095900 5.282435 6.154317 38 H 4.431512 8.051197 9.368430 7.234357 8.165411 39 H 6.775448 9.895437 11.082034 9.497839 10.454987 40 H 7.123141 9.273503 8.913075 9.030837 9.981009 41 H 4.918536 7.250992 6.642391 6.581310 7.521472 42 H 5.267483 6.497748 2.223915 3.351864 3.512631 43 H 4.666321 6.966999 3.798552 2.601281 2.690454 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197789 6.630625 6.149566 0.000000 10 N 15.698817 14.237260 13.665001 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830941 15.431816 12 C 1.321305 2.197955 1.339576 7.200834 14.602649 13 C 3.608948 2.433211 1.453655 4.892247 12.323690 14 C 4.483189 2.890339 2.442518 3.774899 11.368312 15 C 4.964555 3.795858 3.315033 3.604280 10.971847 16 C 5.587170 4.289735 4.231779 4.024606 11.128673 17 C 6.168121 5.235848 5.155985 4.838968 11.391410 18 C 6.431865 5.899143 5.522095 5.126820 11.275083 19 C 5.688335 5.399740 4.754697 5.073166 11.463801 20 C 4.802531 4.315980 3.553870 4.522301 11.463147 21 C 5.792965 4.353258 3.768779 2.409295 9.945577 22 C 7.090658 5.402207 5.044668 1.299105 8.870257 23 C 9.187262 7.247413 7.169116 2.303202 7.766191 24 C 9.310066 7.570347 7.251759 1.377653 6.860294 25 C 10.641119 8.983553 8.579169 2.458622 5.385850 26 C 11.817303 10.044951 9.752060 3.743089 4.826389 27 C 13.052226 11.344985 10.983850 4.878467 3.505831 28 C 13.232855 11.694424 11.182822 5.072183 2.591206 29 C 12.202504 10.805754 10.184520 4.219951 3.506280 30 C 10.875390 9.433791 8.845818 2.835799 4.827455 31 C 14.591870 13.098999 12.550734 6.472170 1.157525 32 H 2.150521 2.099984 3.132929 8.589198 16.196256 33 H 2.149191 3.226975 2.128950 7.345682 14.520831 34 H 5.902449 4.280873 4.497681 4.101704 11.203311 35 H 7.463906 6.980635 6.605411 5.586086 11.055858 36 H 6.046469 4.896414 4.044287 2.566753 9.704595 37 H 10.040479 8.017380 8.055472 3.346273 7.734409 38 H 11.857228 9.960717 9.809696 4.102906 5.626906 39 H 13.960137 12.182614 11.890694 5.843229 3.488311 40 H 12.521688 11.278940 10.552404 4.848549 3.489127 41 H 10.100612 8.806552 8.111311 2.457409 5.644116 42 H 3.934462 3.309119 2.068724 4.954274 12.123415 43 H 4.151328 2.778069 2.083241 5.079167 12.380136 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070878 3.611971 1.516218 0.000000 15 C 4.720412 4.144173 2.695961 1.568029 0.000000 16 C 5.116115 5.057255 3.898161 2.589647 1.478376 17 C 5.834089 5.739295 4.984111 3.819859 2.449499 18 C 6.396797 5.871433 5.300929 4.368287 2.816579 19 C 5.874140 4.961415 4.502991 3.884631 2.437680 20 C 4.942296 3.921692 3.176062 2.672463 1.468741 21 C 5.500247 4.800073 2.594257 1.467357 1.580396 22 C 6.622996 6.176975 3.871092 2.617110 2.687371 23 C 8.502926 8.397721 6.064539 4.789385 4.902355 24 C 8.808755 8.382767 6.024623 4.833282 4.740779 25 C 10.211155 9.655175 7.301397 6.185110 5.972675 26 C 11.292218 10.882411 8.499424 7.339250 7.181346 27 C 12.584875 12.072701 9.697340 8.585145 8.354917 28 C 12.902897 12.175617 9.859307 8.844168 8.507580 29 C 11.977557 11.100227 8.855138 7.920848 7.522634 30 C 10.613632 9.797179 7.528481 6.552866 6.197500 31 C 14.299354 13.510925 11.215762 10.236601 9.862967 32 H 1.080589 3.137197 4.464567 4.892096 5.500282 33 H 3.150964 1.079889 2.879939 4.054623 4.431476 34 H 5.195460 5.483855 4.174846 2.766726 2.218490 35 H 7.452639 6.918499 6.345357 5.378027 3.813726 36 H 5.973170 4.902594 2.750845 2.174911 2.208852 37 H 9.268208 9.315227 7.001960 5.728536 5.882084 38 H 11.217597 11.003675 8.618648 7.404145 7.349994 39 H 13.432580 13.013944 10.621379 9.482134 9.287139 40 H 12.407873 11.373672 9.223777 8.393309 7.924257 41 H 9.942431 8.981328 6.797558 5.919198 5.502546 42 H 4.148715 2.668300 1.085132 2.174787 2.907818 43 H 3.892973 3.180758 1.092709 2.117050 3.557992 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638991 3.743041 4.083675 3.662323 2.647691 22 C 3.118504 4.179507 4.711687 4.634074 3.879970 23 C 4.785102 5.670694 6.420049 6.697617 6.157697 24 C 4.861944 5.630244 6.080741 6.236843 5.774348 25 C 6.107160 6.701689 6.966658 7.141403 6.828175 26 C 7.154813 7.721375 8.096298 8.395799 8.118064 27 C 8.359794 8.825090 9.067495 9.361553 9.174385 28 C 8.657948 9.038376 9.058897 9.245278 9.130375 29 C 7.822442 8.191547 8.070659 8.128187 8.011265 30 C 6.521056 6.991225 6.966841 7.000823 6.782283 31 C 10.017413 10.326146 10.263344 10.451540 10.405937 32 H 5.663525 6.312478 7.000443 6.629567 5.798407 33 H 5.513516 6.102861 5.985962 4.898877 3.914064 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477834 4.397217 4.403817 3.725952 2.718602 37 H 5.620952 6.456386 7.292878 7.671616 7.171152 38 H 7.189870 7.817004 8.373423 8.753936 8.426096 39 H 9.206861 9.664335 9.977449 10.338845 10.161114 40 H 8.326547 8.617582 8.320057 8.282495 8.231964 41 H 5.995560 6.455155 6.287879 6.172274 5.937207 42 H 4.304683 5.236432 5.258282 4.251747 2.951547 43 H 4.680522 5.870299 6.284343 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615456 2.219634 1.365238 0.000000 25 C 4.864293 3.588323 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283184 5.975517 4.405987 3.776835 2.419854 28 C 7.447345 6.306965 5.211361 4.269107 2.794645 29 C 6.478541 5.512641 4.953626 3.762260 2.420059 30 C 5.120045 4.128594 3.772887 2.484441 1.398630 31 C 8.822954 7.722896 6.621426 5.702775 4.228325 32 H 6.331460 7.342477 9.050907 9.478812 10.911664 33 H 5.010644 6.458450 8.786974 8.609225 9.785995 34 H 2.952329 3.073064 4.321938 4.696893 6.031588 35 H 4.930413 5.374501 6.848306 6.426026 7.132752 36 H 1.084756 2.125579 4.475312 3.907882 4.939795 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228584 6.869495 5.064266 4.650159 3.401998 40 H 6.932080 6.144224 5.894670 4.629253 3.402385 41 H 4.457906 3.726151 4.039144 2.673909 2.143539 42 H 2.759941 4.148495 6.475200 6.207028 7.351437 43 H 3.058116 4.073784 6.035792 6.087837 7.361692 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717609 32 H 11.926125 13.247660 13.643682 12.776302 11.401884 33 H 11.074090 12.194435 12.175015 11.023301 9.775557 34 H 6.936890 8.213869 8.682506 7.986676 6.666547 35 H 8.197767 9.056196 8.980493 8.024426 7.046585 36 H 6.270704 7.329761 7.304828 6.205633 4.916474 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631931 9.740282 9.747628 8.640809 7.374778 43 H 8.487809 9.693684 9.917488 8.980617 7.666720 31 32 33 34 35 31 C 0.000000 32 H 15.054350 0.000000 33 H 13.461804 4.166409 0.000000 34 H 10.072792 5.610052 6.085700 0.000000 35 H 10.099286 8.022421 6.978572 4.187793 0.000000 36 H 8.618898 6.900818 4.882182 3.961371 5.185160 37 H 6.628382 9.737055 9.759604 5.032187 7.665981 38 H 4.579107 11.772861 11.295689 6.812329 8.525573 39 H 2.673611 14.052494 13.176704 8.981332 9.941083 40 H 2.673770 13.255156 11.196330 8.609992 8.218358 41 H 4.593538 10.782906 8.885317 6.287659 6.417510 42 H 11.050166 5.198670 2.576495 4.789660 6.249068 43 H 11.272937 4.796777 3.545918 4.768873 7.314009 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634067 2.243046 0.000000 39 H 8.333336 4.693583 2.450806 0.000000 40 H 6.514234 6.336645 4.950920 4.297964 0.000000 41 H 4.097760 4.789958 4.289936 4.949507 2.475359 42 H 2.495237 7.476683 8.882283 10.717209 8.887311 43 H 3.194525 6.906376 8.551568 10.578254 9.394821 41 42 43 41 H 0.000000 42 H 6.536292 0.000000 43 H 7.010374 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202171 0.0637649 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4137954446 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000019 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2842. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2754 146. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2842. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3004 500. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001003 -0.000000021 -0.000000507 2 9 0.000000765 0.000001959 -0.000000417 3 9 0.000001312 -0.000000149 0.000000675 4 8 -0.000000452 0.000000009 -0.000000259 5 1 -0.000000399 0.000000074 -0.000000190 6 7 0.000000902 -0.000000079 0.000000224 7 7 0.000000174 0.000000107 0.000000152 8 7 0.000000330 -0.000000539 0.000000300 9 7 -0.000000371 -0.000000214 0.000000078 10 7 -0.000000639 -0.000000610 -0.000000172 11 6 0.000000267 -0.000000070 0.000000230 12 6 0.000000893 -0.000000467 0.000000924 13 6 0.000000277 -0.000000641 0.000000265 14 6 0.000000135 -0.000000280 0.000000045 15 6 0.000000677 0.000000359 0.000000136 16 6 0.000000284 0.000000868 -0.000000219 17 6 0.000000492 0.000001466 -0.000000286 18 6 0.000001410 0.000001269 0.000000140 19 6 0.000001481 0.000000618 0.000000443 20 6 0.000001080 0.000000498 0.000000328 21 6 0.000000160 -0.000000235 0.000000132 22 6 -0.000000395 -0.000000157 -0.000000016 23 6 -0.000001127 0.000000102 -0.000000551 24 6 -0.000000707 -0.000000123 -0.000000358 25 6 -0.000000710 -0.000000239 -0.000000281 26 6 -0.000001149 -0.000000122 -0.000000556 27 6 -0.000001186 -0.000000224 -0.000000455 28 6 -0.000000699 -0.000000401 -0.000000143 29 6 -0.000000209 -0.000000494 0.000000092 30 6 -0.000000237 -0.000000465 0.000000021 31 6 -0.000000689 -0.000000456 0.000000010 32 1 0.000000197 0.000000321 -0.000000070 33 1 0.000001250 -0.000000617 0.000000825 34 1 -0.000000110 0.000000860 -0.000000414 35 1 0.000001535 0.000001564 0.000000114 36 1 0.000000388 -0.000000523 0.000000419 37 1 -0.000001551 0.000000182 -0.000000831 38 1 -0.000001577 0.000000032 -0.000000751 39 1 -0.000001551 -0.000000129 -0.000000675 40 1 0.000000170 -0.000000657 0.000000345 41 1 0.000000136 -0.000000506 0.000000266 42 1 0.000000594 -0.000000871 0.000000634 43 1 -0.000000147 -0.000001001 0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001959 RMS 0.000000657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000048 Search for a local minimum. Step number 93 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 93 DE= -8.64D-12 DEPred=-2.31D-11 R= 3.74D-01 Trust test= 3.74D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00051 0.00191 0.00285 0.00320 0.00931 Eigenvalues --- 0.01232 0.01459 0.01538 0.01592 0.01828 Eigenvalues --- 0.01865 0.01967 0.01994 0.02031 0.02112 Eigenvalues --- 0.02130 0.02160 0.02172 0.02186 0.02218 Eigenvalues --- 0.02231 0.02235 0.02258 0.02312 0.02413 Eigenvalues --- 0.02462 0.02535 0.02592 0.02637 0.02787 Eigenvalues --- 0.02863 0.03709 0.04427 0.05320 0.05623 Eigenvalues --- 0.05773 0.05889 0.06615 0.06737 0.07513 Eigenvalues --- 0.07670 0.08458 0.09160 0.10240 0.12529 Eigenvalues --- 0.12973 0.14615 0.15546 0.15893 0.15938 Eigenvalues --- 0.15995 0.15999 0.16010 0.16023 0.16133 Eigenvalues --- 0.16531 0.17667 0.19816 0.20607 0.21361 Eigenvalues --- 0.22004 0.22377 0.22924 0.23137 0.24000 Eigenvalues --- 0.24158 0.24316 0.24389 0.24723 0.24988 Eigenvalues --- 0.25202 0.25840 0.26301 0.27061 0.28220 Eigenvalues --- 0.29331 0.29886 0.30641 0.31893 0.32491 Eigenvalues --- 0.33191 0.34278 0.34440 0.35026 0.35108 Eigenvalues --- 0.35298 0.35354 0.35408 0.35472 0.35510 Eigenvalues --- 0.35546 0.35603 0.35766 0.35837 0.35943 Eigenvalues --- 0.36004 0.36183 0.36868 0.40409 0.42213 Eigenvalues --- 0.42761 0.43752 0.44483 0.46032 0.46390 Eigenvalues --- 0.46932 0.48146 0.48338 0.49524 0.49778 Eigenvalues --- 0.51115 0.51367 0.51984 0.53079 0.53908 Eigenvalues --- 0.54593 0.56475 0.57300 0.59128 0.60701 Eigenvalues --- 0.64954 0.67626 1.29856 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-3.12622501D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58036 0.41964 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002402 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 -0.00000 0.00000 3.29530 R2 3.24082 -0.00000 -0.00000 0.00000 0.00000 3.24082 R3 2.54103 -0.00000 -0.00000 0.00000 0.00000 2.54103 R4 2.55793 -0.00000 0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 -0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60609 -0.00000 -0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 0.00000 0.00000 2.49263 R11 2.53143 -0.00000 -0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 -0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 -0.00000 0.00000 -0.00000 2.45495 R14 2.60339 -0.00000 -0.00000 0.00000 -0.00000 2.60339 R15 2.18741 -0.00000 -0.00000 0.00000 0.00000 2.18741 R16 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05060 -0.00000 -0.00000 0.00000 0.00000 2.05060 R20 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96315 0.00000 -0.00000 0.00000 -0.00000 2.96315 R22 2.77290 0.00000 -0.00000 0.00000 0.00000 2.77290 R23 2.79373 0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 0.00000 -0.00000 0.00000 0.00000 2.77552 R25 2.98652 0.00000 0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 0.00000 -0.00000 0.00000 0.00000 2.54025 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73277 -0.00000 0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 -0.00000 -0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 -0.00000 0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.041092D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733254 5.276115 7.319208 2 9 0 -1.124132 7.878254 3.771812 3 9 0 3.834227 9.718508 3.961281 4 8 0 3.139180 5.677386 4.877624 5 1 0 3.376296 5.429703 3.957927 6 7 0 5.318371 7.406729 0.969491 7 7 0 4.494920 6.002094 2.518943 8 7 0 4.996978 7.113153 3.110076 9 7 0 2.017020 7.547528 8.471827 10 7 0 -0.448319 9.374274 15.437628 11 6 0 4.707987 6.228372 1.237040 12 6 0 5.478141 7.936534 2.169337 13 6 0 4.934102 7.260036 4.554924 14 6 0 3.530497 6.987245 5.059300 15 6 0 2.380840 8.044485 4.920569 16 6 0 1.044649 7.520202 4.566569 17 6 0 0.090932 8.347718 4.105451 18 6 0 0.283514 9.778241 4.193638 19 6 0 1.558971 10.217523 4.182518 20 6 0 2.589607 9.395833 4.384402 21 6 0 3.039698 7.615087 6.291398 22 6 0 2.290615 6.927854 7.363303 23 6 0 1.090222 5.482062 8.895664 24 6 0 1.333296 6.743647 9.357391 25 6 0 0.942629 7.293549 10.668643 26 6 0 0.246460 6.522511 11.606341 27 6 0 -0.113410 7.052218 12.832489 28 6 0 0.221016 8.374225 13.142799 29 6 0 0.916195 9.154754 12.215220 30 6 0 1.270936 8.614287 10.991180 31 6 0 -0.149419 8.927597 14.412444 32 1 0 4.413042 5.519289 0.476854 33 1 0 5.925041 8.892382 2.399110 34 1 0 0.837731 6.466635 4.694956 35 1 0 -0.579353 10.398476 4.430172 36 1 0 3.646769 8.420254 6.691232 37 1 0 0.580715 4.667192 9.387376 38 1 0 -0.020569 5.496311 11.382940 39 1 0 -0.652510 6.446818 13.551726 40 1 0 1.175214 10.179286 12.456001 41 1 0 1.809362 9.212512 10.267255 42 1 0 5.278833 8.256615 4.810861 43 1 0 5.595453 6.522499 5.016080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245932 0.000000 3 F 5.951859 5.292235 0.000000 4 O 2.845871 4.923664 4.201600 0.000000 5 H 3.744514 5.126782 4.313185 0.981536 0.000000 6 N 7.596807 7.041391 4.061750 4.797187 4.075664 7 N 5.585373 6.055032 4.040865 2.739861 1.910400 8 N 5.634128 6.204133 2.977317 2.938888 2.485853 9 N 2.562883 5.662717 5.325450 4.204161 5.167988 10 N 9.352161 11.780750 12.254193 11.749503 12.726777 11 C 6.837295 6.569688 4.512870 4.002324 3.132811 12 C 6.900955 6.794213 3.014788 4.231939 3.728406 13 C 4.671471 6.139842 2.757938 2.414676 2.476547 14 C 3.356372 4.910917 2.959341 1.379081 1.913828 15 C 3.719773 3.692168 2.415558 2.485976 2.958834 16 C 3.617613 2.337402 3.602870 2.807096 3.190174 17 C 4.739219 1.344653 3.988998 4.125377 4.396612 18 C 5.669222 2.401948 3.558809 5.043776 5.341409 19 C 5.855486 3.583281 2.339818 4.857270 5.126045 20 C 5.130156 4.058346 1.353599 3.791061 4.065827 21 C 2.869491 4.873916 3.238071 2.400695 3.214699 22 C 1.743800 5.046045 4.663073 2.909009 3.875532 23 C 1.714968 6.074451 7.058695 4.514535 5.441518 24 C 2.543188 6.206849 6.649997 4.946356 5.920684 25 C 3.989215 7.223549 7.696133 6.400993 7.377693 26 C 4.705695 8.068234 9.029585 7.372767 8.335966 27 C 6.079554 9.154221 10.069324 8.703413 9.673079 28 C 6.767523 9.480022 9.958046 9.170701 10.148295 29 C 6.299394 8.779723 8.772699 8.418674 9.386746 30 C 4.984025 7.641817 7.563679 7.035004 8.002547 31 C 8.197059 10.736584 11.212573 10.596771 11.574232 32 H 7.352429 6.861615 5.487231 4.584157 3.633282 33 H 7.406472 7.252834 2.737584 4.923438 4.573419 34 H 3.017615 2.587232 4.482404 2.439867 2.839499 35 H 6.319277 2.661154 4.490200 6.026308 6.368585 36 H 3.733833 5.619455 3.028735 3.327183 4.060481 37 H 2.444679 6.689693 8.095903 5.282434 6.154317 38 H 4.431512 8.051135 9.368427 7.234358 8.165411 39 H 6.775448 9.895360 11.082031 9.497841 10.454988 40 H 7.123141 9.273450 8.913077 9.030840 9.981010 41 H 4.918536 7.250960 6.642396 6.581312 7.521473 42 H 5.267477 6.497749 2.223917 3.351864 3.512631 43 H 4.666311 6.967001 3.798552 2.601281 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197791 6.630624 6.149569 0.000000 10 N 15.698820 14.237262 13.665009 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830940 15.431815 12 C 1.321305 2.197955 1.339576 7.200838 14.602657 13 C 3.608948 2.433211 1.453655 4.892254 12.323705 14 C 4.483190 2.890337 2.442517 3.774900 11.368315 15 C 4.964558 3.795853 3.315033 3.604270 10.971828 16 C 5.587177 4.289732 4.231781 4.024586 11.128633 17 C 6.168130 5.235845 5.155988 4.838942 11.391350 18 C 6.431872 5.899138 5.522096 5.126795 11.275021 19 C 5.688339 5.399734 4.754697 5.073150 11.463760 20 C 4.802531 4.315973 3.553867 4.522293 11.463127 21 C 5.792966 4.353256 3.768779 2.409295 9.945578 22 C 7.090660 5.402205 5.044668 1.299105 8.870257 23 C 9.187263 7.247411 7.169116 2.303202 7.766191 24 C 9.310068 7.570346 7.251761 1.377653 6.860294 25 C 10.641121 8.983553 8.579173 2.458622 5.385850 26 C 11.817304 10.044951 9.752066 3.743089 4.826389 27 C 13.052227 11.344986 10.983856 4.878467 3.505832 28 C 13.232857 11.694425 11.182829 5.072183 2.591206 29 C 12.202507 10.805754 10.184526 4.219951 3.506280 30 C 10.875393 9.433791 8.845823 2.835799 4.827455 31 C 14.591872 13.099000 12.550742 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589195 16.196250 33 H 2.149191 3.226975 2.128950 7.345689 14.520844 34 H 5.902457 4.280872 4.497685 4.101684 11.203272 35 H 7.463913 6.980631 6.605412 5.586057 11.055780 36 H 6.046470 4.896412 4.044287 2.566759 9.704605 37 H 10.040480 8.017378 8.055471 3.346273 7.734409 38 H 11.857229 9.960718 9.809701 4.102906 5.626906 39 H 13.960139 12.182615 11.890701 5.843229 3.488312 40 H 12.521690 11.278941 10.552410 4.848549 3.489127 41 H 10.100615 8.806552 8.111314 2.457409 5.644116 42 H 3.934462 3.309119 2.068723 4.954281 12.123433 43 H 4.151327 2.778072 2.083241 5.079179 12.380165 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070878 3.611973 1.516218 0.000000 15 C 4.720410 4.144177 2.695960 1.568029 0.000000 16 C 5.116116 5.057263 3.898162 2.589647 1.478376 17 C 5.834091 5.739305 4.984112 3.819860 2.449499 18 C 6.396797 5.871442 5.300929 4.368287 2.816579 19 C 5.874136 4.961421 4.502990 3.884631 2.437680 20 C 4.942291 3.921696 3.176061 2.672464 1.468741 21 C 5.500246 4.800075 2.594257 1.467357 1.580396 22 C 6.622996 6.176977 3.871093 2.617111 2.687370 23 C 8.502925 8.397722 6.064538 4.789385 4.902355 24 C 8.808754 8.382770 6.024629 4.833282 4.740771 25 C 10.211154 9.655180 7.301406 6.185112 5.972663 26 C 11.292216 10.882416 8.499436 7.339252 7.181332 27 C 12.584874 12.072708 9.697353 8.585147 8.354900 28 C 12.902896 12.175624 9.859321 8.844170 8.507564 29 C 11.977556 11.100234 8.855149 7.920850 7.522621 30 C 10.613631 9.797185 7.528490 6.552868 6.197489 31 C 14.299353 13.510933 11.215776 10.236604 9.862950 32 H 1.080589 3.137197 4.464567 4.892095 5.500278 33 H 3.150964 1.079889 2.879938 4.054626 4.431483 34 H 5.195463 5.483863 4.174847 2.766726 2.218490 35 H 7.452639 6.918508 6.345356 5.378026 3.813726 36 H 5.973169 4.902596 2.750844 2.174911 2.208852 37 H 9.268207 9.315228 7.001958 5.728535 5.882085 38 H 11.217595 11.003680 8.618659 7.404146 7.349979 39 H 13.432578 13.013951 10.621394 9.482136 9.287121 40 H 12.407873 11.373679 9.223788 8.393311 7.924244 41 H 9.942430 8.981333 6.797565 5.919200 5.502538 42 H 4.148715 2.668300 1.085132 2.174787 2.907817 43 H 3.892975 3.180755 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743039 4.083674 3.662322 2.647693 22 C 3.118498 4.179500 4.711681 4.634071 3.879970 23 C 4.785097 5.670688 6.420045 6.697616 6.157698 24 C 4.861926 5.630220 6.080719 6.236830 5.774342 25 C 6.107134 6.701652 6.966622 7.141380 6.828163 26 C 7.154780 7.721329 8.096253 8.395769 8.118049 27 C 8.359758 8.825037 9.067442 9.361518 9.174367 28 C 8.657913 9.038323 9.058845 9.245243 9.130358 29 C 7.822412 8.191503 8.070614 8.128157 8.011251 30 C 6.521032 6.991189 6.966805 7.000800 6.782272 31 C 10.017376 10.326090 10.263285 10.451501 10.405918 32 H 5.663523 6.312477 7.000440 6.629561 5.798400 33 H 5.513527 6.102875 5.985976 4.898888 3.914073 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477832 4.397215 4.403815 3.725952 2.718605 37 H 5.620951 6.456384 7.292879 7.671617 7.171154 38 H 7.189836 7.816956 8.373378 8.753906 8.426080 39 H 9.206821 9.664276 9.977391 10.338806 10.161094 40 H 8.326519 8.617540 8.320013 8.282466 8.231951 41 H 5.995542 6.455130 6.287853 6.172258 5.937201 42 H 4.304683 5.236432 5.258281 4.251746 2.951546 43 H 4.680523 5.870300 6.284343 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615457 2.219634 1.365237 0.000000 25 C 4.864294 3.588323 2.539039 1.474582 0.000000 26 C 6.102828 4.727181 3.023613 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269106 2.794645 29 C 6.478542 5.512641 4.953625 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331459 7.342475 9.050905 9.478809 10.911660 33 H 5.010648 6.458455 8.786977 8.609231 9.786003 34 H 2.952326 3.073056 4.321931 4.696873 6.031560 35 H 4.930411 5.374494 6.848301 6.426001 7.132708 36 H 1.084756 2.125580 4.475313 3.907886 4.939801 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457907 3.726151 4.039144 2.673909 2.143539 42 H 2.759941 4.148495 6.475200 6.207034 7.351446 43 H 3.058115 4.073786 6.035792 6.087847 7.361709 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717610 32 H 11.926120 13.247655 13.643677 12.776298 11.401881 33 H 11.074099 12.194445 12.175026 11.023312 9.775566 34 H 6.936855 8.213831 8.682471 7.986646 6.666521 35 H 8.197711 9.056130 8.980427 8.024368 7.046540 36 H 6.270711 7.329769 7.304836 6.205640 4.916481 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631943 9.740296 9.747643 8.640822 7.374789 43 H 8.487831 9.693708 9.917512 8.980638 7.666736 31 32 33 34 35 31 C 0.000000 32 H 15.054344 0.000000 33 H 13.461816 4.166409 0.000000 34 H 10.072754 5.610053 6.085711 0.000000 35 H 10.099212 8.022418 6.978586 4.187793 0.000000 36 H 8.618907 6.900816 4.882186 3.961368 5.185157 37 H 6.628382 9.737053 9.759606 5.032183 7.665980 38 H 4.579107 11.772856 11.295697 6.812293 8.525518 39 H 2.673611 14.052488 13.176714 8.981291 9.941011 40 H 2.673770 13.255152 11.196340 8.609965 8.218302 41 H 4.593538 10.782904 8.885325 6.287641 6.417477 42 H 11.050182 5.198669 2.576495 4.789661 6.249066 43 H 11.272964 4.796780 3.545913 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634074 2.243046 0.000000 39 H 8.333344 4.693583 2.450806 0.000000 40 H 6.514241 6.336645 4.950920 4.297965 0.000000 41 H 4.097765 4.789958 4.289936 4.949507 2.475359 42 H 2.495237 7.476681 8.882295 10.717225 8.887324 43 H 3.194524 6.906374 8.551589 10.578281 9.394841 41 42 43 41 H 0.000000 42 H 6.536299 0.000000 43 H 7.010386 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202182 0.0637650 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4145084803 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000038 -0.000023 0.000016 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1732. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 2220 2134. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1732. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 3399 2653. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001017 0.000000076 -0.000000515 2 9 0.000000609 0.000001921 -0.000000479 3 9 0.000001419 -0.000000073 0.000000638 4 8 -0.000000459 -0.000000014 -0.000000183 5 1 -0.000000398 0.000000061 -0.000000241 6 7 0.000000901 -0.000000080 0.000000568 7 7 0.000000055 -0.000000132 0.000000015 8 7 0.000000501 -0.000000356 0.000000320 9 7 -0.000000279 -0.000000273 -0.000000047 10 7 -0.000000606 -0.000000664 -0.000000239 11 6 0.000000309 -0.000000011 0.000000195 12 6 0.000000898 -0.000000414 0.000000533 13 6 0.000000223 -0.000000676 0.000000342 14 6 0.000000016 -0.000000100 0.000000157 15 6 0.000000446 0.000000125 0.000000075 16 6 0.000000332 0.000000955 -0.000000196 17 6 0.000000770 0.000001240 -0.000000146 18 6 0.000001337 0.000001350 0.000000114 19 6 0.000001492 0.000000767 0.000000379 20 6 0.000001067 0.000000346 0.000000496 21 6 0.000000138 -0.000000224 0.000000173 22 6 -0.000000357 -0.000000101 -0.000000119 23 6 -0.000001175 0.000000095 -0.000000628 24 6 -0.000000698 -0.000000115 -0.000000286 25 6 -0.000000733 -0.000000213 -0.000000236 26 6 -0.000001166 -0.000000096 -0.000000533 27 6 -0.000001146 -0.000000178 -0.000000455 28 6 -0.000000695 -0.000000438 -0.000000150 29 6 -0.000000242 -0.000000505 0.000000099 30 6 -0.000000255 -0.000000464 0.000000059 31 6 -0.000000699 -0.000000404 0.000000029 32 1 0.000000203 0.000000321 -0.000000047 33 1 0.000001241 -0.000000673 0.000000862 34 1 -0.000000091 0.000000967 -0.000000442 35 1 0.000001518 0.000001580 0.000000102 36 1 0.000000378 -0.000000557 0.000000408 37 1 -0.000001561 0.000000148 -0.000000793 38 1 -0.000001536 0.000000006 -0.000000741 39 1 -0.000001504 -0.000000136 -0.000000658 40 1 0.000000138 -0.000000668 0.000000339 41 1 0.000000109 -0.000000495 0.000000238 42 1 0.000000613 -0.000000838 0.000000645 43 1 -0.000000096 -0.000001060 0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001921 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000027 Search for a local minimum. Step number 94 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 94 DE= -2.14D-11 DEPred=-1.04D-11 R= 2.05D+00 Trust test= 2.05D+00 RLast= 7.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00054 0.00192 0.00248 0.00331 0.00946 Eigenvalues --- 0.01243 0.01500 0.01544 0.01586 0.01826 Eigenvalues --- 0.01867 0.01960 0.01995 0.02032 0.02112 Eigenvalues --- 0.02129 0.02154 0.02171 0.02187 0.02217 Eigenvalues --- 0.02229 0.02235 0.02257 0.02307 0.02431 Eigenvalues --- 0.02458 0.02535 0.02593 0.02636 0.02787 Eigenvalues --- 0.02819 0.03677 0.04282 0.05318 0.05627 Eigenvalues --- 0.05792 0.05883 0.06575 0.06743 0.07533 Eigenvalues --- 0.07665 0.08547 0.09162 0.10172 0.12558 Eigenvalues --- 0.13090 0.14472 0.15611 0.15890 0.15939 Eigenvalues --- 0.15996 0.15999 0.16010 0.16023 0.16112 Eigenvalues --- 0.16591 0.17593 0.19775 0.20578 0.21349 Eigenvalues --- 0.22001 0.22393 0.22912 0.23117 0.23979 Eigenvalues --- 0.24204 0.24302 0.24421 0.24716 0.24995 Eigenvalues --- 0.25193 0.25867 0.26197 0.27108 0.28180 Eigenvalues --- 0.29487 0.29819 0.30817 0.31800 0.32444 Eigenvalues --- 0.33175 0.34284 0.34464 0.35025 0.35107 Eigenvalues --- 0.35305 0.35357 0.35406 0.35470 0.35494 Eigenvalues --- 0.35536 0.35609 0.35774 0.35849 0.35955 Eigenvalues --- 0.36010 0.36186 0.36854 0.40404 0.42211 Eigenvalues --- 0.42761 0.43744 0.44267 0.46036 0.46465 Eigenvalues --- 0.46932 0.48072 0.48313 0.49624 0.49732 Eigenvalues --- 0.51309 0.51412 0.52024 0.53034 0.53784 Eigenvalues --- 0.54599 0.56467 0.57262 0.59172 0.60670 Eigenvalues --- 0.64946 0.67432 1.33618 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.12736084D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51966 0.48034 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000780 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 -0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 -0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 0.00000 -0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 0.00000 0.00000 -0.00000 0.00000 2.55793 R5 1.85483 0.00000 -0.00000 0.00000 -0.00000 1.85483 R6 2.60609 0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 -0.00000 -0.00000 0.00000 0.00000 2.49691 R9 2.56053 0.00000 0.00000 -0.00000 0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 -0.00000 -0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 0.00000 -0.00000 0.00000 0.00000 2.86524 R19 2.05060 0.00000 -0.00000 0.00000 0.00000 2.05060 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96315 -0.00000 0.00000 -0.00000 -0.00000 2.96314 R22 2.77290 -0.00000 -0.00000 0.00000 0.00000 2.77290 R23 2.79373 -0.00000 -0.00000 0.00000 0.00000 2.79373 R24 2.77552 0.00000 -0.00000 0.00000 0.00000 2.77552 R25 2.98651 -0.00000 0.00000 0.00000 0.00000 2.98652 R26 2.54025 -0.00000 -0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73277 0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 0.00000 0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 0.00000 0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 0.00000 0.00000 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-0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 0.00000 0.00000 -0.00000 0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 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 0.000041 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.815921D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733251 5.276115 7.319206 2 9 0 -1.124133 7.878264 3.771817 3 9 0 3.834229 9.718508 3.961279 4 8 0 3.139177 5.677386 4.877621 5 1 0 3.376294 5.429702 3.957926 6 7 0 5.318372 7.406726 0.969491 7 7 0 4.494923 6.002090 2.518943 8 7 0 4.996979 7.113150 3.110076 9 7 0 2.017019 7.547527 8.471826 10 7 0 -0.448321 9.374274 15.437627 11 6 0 4.707990 6.228368 1.237039 12 6 0 5.478140 7.936532 2.169336 13 6 0 4.934102 7.260034 4.554923 14 6 0 3.530497 6.987244 5.059299 15 6 0 2.380842 8.044486 4.920569 16 6 0 1.044649 7.520206 4.566569 17 6 0 0.090932 8.347725 4.105456 18 6 0 0.283517 9.778247 4.193646 19 6 0 1.558975 10.217527 4.182524 20 6 0 2.589610 9.395835 4.384404 21 6 0 3.039699 7.615085 6.291398 22 6 0 2.290614 6.927854 7.363302 23 6 0 1.090220 5.482062 8.895662 24 6 0 1.333294 6.743647 9.357389 25 6 0 0.942628 7.293548 10.668641 26 6 0 0.246471 6.522507 11.606345 27 6 0 -0.113399 7.052214 12.832493 28 6 0 0.221014 8.374225 13.142798 29 6 0 0.916182 9.154758 12.215214 30 6 0 1.270924 8.614291 10.991173 31 6 0 -0.149421 8.927597 14.412442 32 1 0 4.413046 5.519285 0.476854 33 1 0 5.925039 8.892380 2.399110 34 1 0 0.837730 6.466639 4.694953 35 1 0 -0.579347 10.398483 4.430184 36 1 0 3.646771 8.420251 6.691232 37 1 0 0.580711 4.667192 9.387374 38 1 0 -0.020548 5.496303 11.382949 39 1 0 -0.652490 6.446811 13.551734 40 1 0 1.175192 10.179293 12.455990 41 1 0 1.809340 9.212519 10.267245 42 1 0 5.278834 8.256612 4.810861 43 1 0 5.595452 6.522495 5.016079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245931 0.000000 3 F 5.951860 5.292235 0.000000 4 O 2.845871 4.923665 4.201601 0.000000 5 H 3.744514 5.126787 4.313186 0.981536 0.000000 6 N 7.596807 7.041396 4.061750 4.797186 4.075664 7 N 5.585374 6.055040 4.040867 2.739862 1.910400 8 N 5.634128 6.204137 2.977318 2.938888 2.485853 9 N 2.562883 5.662712 5.325452 4.204161 5.167989 10 N 9.352161 11.780742 12.254195 11.749504 12.726778 11 C 6.837296 6.569697 4.512872 4.002324 3.132811 12 C 6.900955 6.794215 3.014787 4.231938 3.728405 13 C 4.671471 6.139843 2.757939 2.414676 2.476547 14 C 3.356372 4.910917 2.959342 1.379081 1.913828 15 C 3.719773 3.692169 2.415559 2.485976 2.958835 16 C 3.617614 2.337403 3.602869 2.807096 3.190177 17 C 4.739219 1.344653 3.988998 4.125378 4.396616 18 C 5.669220 2.401948 3.558809 5.043776 5.341412 19 C 5.855484 3.583281 2.339818 4.857270 5.126047 20 C 5.130157 4.058346 1.353599 3.791062 4.065829 21 C 2.869491 4.873915 3.238073 2.400695 3.214699 22 C 1.743800 5.046042 4.663074 2.909010 3.875532 23 C 1.714968 6.074449 7.058697 4.514535 5.441518 24 C 2.543188 6.206845 6.649999 4.946357 5.920685 25 C 3.989215 7.223543 7.696135 6.400994 7.377694 26 C 4.705695 8.068237 9.029588 7.372767 8.335966 27 C 6.079554 9.154223 10.069327 8.703413 9.673079 28 C 6.767523 9.480015 9.958048 9.170701 10.148295 29 C 6.299394 8.779708 8.772699 8.418675 9.386746 30 C 4.984025 7.641802 7.563679 7.035005 8.002548 31 C 8.197059 10.736576 11.212574 10.596771 11.574233 32 H 7.352430 6.861627 5.487233 4.584157 3.633282 33 H 7.406471 7.252833 2.737580 4.923437 4.573418 34 H 3.017617 2.587232 4.482403 2.439866 2.839500 35 H 6.319274 2.661155 4.490200 6.026307 6.368589 36 H 3.733832 5.619454 3.028738 3.327183 4.060482 37 H 2.444679 6.689690 8.095905 5.282434 6.154317 38 H 4.431512 8.051147 9.368431 7.234358 8.165411 39 H 6.775448 9.895367 11.082034 9.497841 10.454988 40 H 7.123141 9.273429 8.913076 9.030840 9.981011 41 H 4.918536 7.250937 6.642395 6.581312 7.521473 42 H 5.267477 6.497749 2.223918 3.351864 3.512631 43 H 4.666311 6.967003 3.798554 2.601282 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197791 6.630626 6.149570 0.000000 10 N 15.698820 14.237264 13.665010 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830941 15.431816 12 C 1.321305 2.197955 1.339576 7.200837 14.602657 13 C 3.608948 2.433211 1.453655 4.892254 12.323706 14 C 4.483190 2.890338 2.442518 3.774900 11.368315 15 C 4.964558 3.795856 3.315033 3.604270 10.971828 16 C 5.587178 4.289737 4.231782 4.024585 11.128631 17 C 6.168134 5.235853 5.155991 4.838938 11.391343 18 C 6.431878 5.899146 5.522100 5.126789 11.275012 19 C 5.688343 5.399740 4.754699 5.073146 11.463753 20 C 4.802533 4.315978 3.553869 4.522292 11.463125 21 C 5.792966 4.353257 3.768779 2.409295 9.945578 22 C 7.090660 5.402206 5.044669 1.299105 8.870257 23 C 9.187263 7.247412 7.169116 2.303202 7.766191 24 C 9.310068 7.570347 7.251761 1.377652 6.860294 25 C 10.641121 8.983554 8.579173 2.458622 5.385850 26 C 11.817304 10.044952 9.752065 3.743089 4.826389 27 C 13.052227 11.344986 10.983856 4.878467 3.505832 28 C 13.232857 11.694427 11.182829 5.072183 2.591206 29 C 12.202507 10.805756 10.184528 4.219951 3.506280 30 C 10.875393 9.433793 8.845824 2.835799 4.827455 31 C 14.591872 13.099002 12.550742 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589196 16.196252 33 H 2.149191 3.226975 2.128950 7.345688 14.520842 34 H 5.902456 4.280875 4.497685 4.101684 11.203272 35 H 7.463920 6.980640 6.605415 5.586049 11.055766 36 H 6.046470 4.896413 4.044287 2.566759 9.704605 37 H 10.040480 8.017378 8.055471 3.346273 7.734409 38 H 11.857229 9.960718 9.809699 4.102906 5.626906 39 H 13.960139 12.182616 11.890700 5.843229 3.488311 40 H 12.521690 11.278943 10.552412 4.848549 3.489127 41 H 10.100615 8.806554 8.111317 2.457409 5.644116 42 H 3.934462 3.309119 2.068723 4.954281 12.123433 43 H 4.151327 2.778071 2.083241 5.079179 12.380165 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070878 3.611973 1.516218 0.000000 15 C 4.720412 4.144176 2.695960 1.568029 0.000000 16 C 5.116120 5.057262 3.898163 2.589647 1.478376 17 C 5.834098 5.739307 4.984113 3.819860 2.449500 18 C 6.396806 5.871444 5.300930 4.368287 2.816579 19 C 5.874143 4.961423 4.502991 3.884631 2.437679 20 C 4.942295 3.921696 3.176061 2.672464 1.468741 21 C 5.500247 4.800075 2.594257 1.467357 1.580396 22 C 6.622997 6.176977 3.871093 2.617111 2.687370 23 C 8.502925 8.397722 6.064538 4.789385 4.902355 24 C 8.808755 8.382770 6.024629 4.833283 4.740771 25 C 10.211154 9.655179 7.301406 6.185112 5.972663 26 C 11.292217 10.882415 8.499434 7.339252 7.181334 27 C 12.584875 12.072707 9.697351 8.585147 8.354902 28 C 12.902897 12.175624 9.859321 8.844170 8.507563 29 C 11.977557 11.100234 8.855151 7.920851 7.522618 30 C 10.613632 9.797185 7.528492 6.552869 6.197486 31 C 14.299354 13.510933 11.215777 10.236604 9.862950 32 H 1.080589 3.137197 4.464567 4.892096 5.500282 33 H 3.150964 1.079889 2.879938 4.054625 4.431480 34 H 5.195465 5.483862 4.174847 2.766726 2.218490 35 H 7.452648 6.918511 6.345356 5.378026 3.813725 36 H 5.973170 4.902595 2.750844 2.174911 2.208852 37 H 9.268207 9.315228 7.001958 5.728535 5.882086 38 H 11.217596 11.003679 8.618656 7.404146 7.349984 39 H 13.432579 13.013949 10.621391 9.482136 9.287125 40 H 12.407874 11.373680 9.223792 8.393312 7.924239 41 H 9.942431 8.981334 6.797569 5.919200 5.502532 42 H 4.148715 2.668300 1.085132 2.174787 2.907816 43 H 3.892974 3.180756 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772645 2.378497 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743038 4.083672 3.662321 2.647693 22 C 3.118497 4.179497 4.711678 4.634069 3.879970 23 C 4.785097 5.670686 6.420042 6.697613 6.157698 24 C 4.861925 5.630216 6.080714 6.236826 5.774341 25 C 6.107132 6.701648 6.966615 7.141376 6.828162 26 C 7.154784 7.721331 8.096254 8.395770 8.118051 27 C 8.359760 8.825038 9.067441 9.361517 9.174368 28 C 8.657911 9.038317 9.058836 9.245237 9.130356 29 C 7.822405 8.191490 8.070598 8.128146 8.011246 30 C 6.521024 6.991176 6.966789 7.000788 6.782267 31 C 10.017373 10.326083 10.263277 10.451495 10.405916 32 H 5.663529 6.312487 7.000451 6.629570 5.798406 33 H 5.513525 6.102874 5.985974 4.898887 3.914070 34 H 1.081342 2.108008 3.394880 3.853821 3.427202 35 H 3.307634 2.181819 1.088659 2.160210 3.324107 36 H 3.477832 4.397214 4.403813 3.725950 2.718605 37 H 5.620951 6.456382 7.292875 7.671615 7.171154 38 H 7.189844 7.816965 8.373386 8.753911 8.426085 39 H 9.206826 9.664281 9.977395 10.338809 10.161098 40 H 8.326509 8.617522 8.319992 8.282451 8.231944 41 H 5.995530 6.455110 6.287829 6.172240 5.937192 42 H 4.304683 5.236432 5.258281 4.251746 2.951545 43 H 4.680523 5.870301 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615456 2.219634 1.365237 0.000000 25 C 4.864294 3.588323 2.539039 1.474582 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269107 2.794645 29 C 6.478542 5.512641 4.953626 3.762260 2.420059 30 C 5.120045 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331460 7.342476 9.050906 9.478811 10.911661 33 H 5.010646 6.458453 8.786976 8.609229 9.786002 34 H 2.952327 3.073057 4.321932 4.696874 6.031561 35 H 4.930408 5.374489 6.848295 6.425992 7.132698 36 H 1.084756 2.125580 4.475313 3.907886 4.939801 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064266 4.650159 3.401998 40 H 6.932081 6.144224 5.894670 4.629253 3.402385 41 H 4.457907 3.726151 4.039144 2.673909 2.143539 42 H 2.759940 4.148495 6.475200 6.207034 7.351446 43 H 3.058115 4.073785 6.035792 6.087846 7.361709 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717609 32 H 11.926122 13.247657 13.643679 12.776299 11.401882 33 H 11.074096 12.194443 12.175024 11.023311 9.775565 34 H 6.936861 8.213836 8.682471 7.986642 6.666517 35 H 8.197710 9.056127 8.980414 8.024347 7.046519 36 H 6.270710 7.329768 7.304836 6.205642 4.916482 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631941 9.740295 9.747643 8.640824 7.374791 43 H 8.487827 9.693705 9.917512 8.980641 7.666740 31 32 33 34 35 31 C 0.000000 32 H 15.054346 0.000000 33 H 13.461815 4.166409 0.000000 34 H 10.072754 5.610057 6.085707 0.000000 35 H 10.099199 8.022431 6.978585 4.187793 0.000000 36 H 8.618907 6.900818 4.882185 3.961369 5.185154 37 H 6.628382 9.737055 9.759605 5.032184 7.665975 38 H 4.579107 11.772858 11.295694 6.812303 8.525525 39 H 2.673611 14.052490 13.176712 8.981298 9.941013 40 H 2.673770 13.255153 11.196340 8.609958 8.218274 41 H 4.593538 10.782904 8.885326 6.287632 6.417447 42 H 11.050183 5.198669 2.576495 4.789660 6.249065 43 H 11.272964 4.796779 3.545915 4.768875 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634072 2.243046 0.000000 39 H 8.333343 4.693583 2.450806 0.000000 40 H 6.514243 6.336645 4.950920 4.297964 0.000000 41 H 4.097768 4.789958 4.289936 4.949507 2.475359 42 H 2.495236 7.476681 8.882291 10.717222 8.887327 43 H 3.194522 6.906374 8.551582 10.578276 9.394847 41 42 43 41 H 0.000000 42 H 6.536304 0.000000 43 H 7.010393 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202181 0.0637651 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4144838841 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2842. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2718 80. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2842. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3284 1188. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 A.U. after 3 cycles NFock= 3 Conv=0.29D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000965 0.000000197 -0.000000492 2 9 0.000000639 0.000001937 -0.000000463 3 9 0.000001306 -0.000000108 0.000000695 4 8 -0.000000427 -0.000000012 -0.000000195 5 1 -0.000000410 0.000000091 -0.000000219 6 7 0.000000853 -0.000000191 0.000000589 7 7 -0.000000017 -0.000000183 0.000000065 8 7 0.000000477 -0.000000422 0.000000476 9 7 -0.000000203 -0.000000209 -0.000000145 10 7 -0.000000669 -0.000000548 -0.000000029 11 6 0.000000435 0.000000204 0.000000081 12 6 0.000000893 -0.000000430 0.000000349 13 6 0.000000214 -0.000000670 0.000000406 14 6 0.000000071 -0.000000156 0.000000181 15 6 0.000000423 0.000000315 0.000000099 16 6 0.000000397 0.000000920 -0.000000189 17 6 0.000000729 0.000001314 -0.000000183 18 6 0.000001281 0.000001238 0.000000120 19 6 0.000001559 0.000000862 0.000000384 20 6 0.000001151 0.000000185 0.000000444 21 6 0.000000057 -0.000000235 0.000000143 22 6 -0.000000287 -0.000000175 -0.000000187 23 6 -0.000001178 0.000000002 -0.000000605 24 6 -0.000000783 -0.000000185 -0.000000224 25 6 -0.000000724 -0.000000219 -0.000000236 26 6 -0.000001220 -0.000000130 -0.000000476 27 6 -0.000001169 -0.000000168 -0.000000470 28 6 -0.000000684 -0.000000390 -0.000000136 29 6 -0.000000235 -0.000000544 0.000000137 30 6 -0.000000221 -0.000000380 0.000000087 31 6 -0.000000630 -0.000000563 -0.000000235 32 1 0.000000186 0.000000332 -0.000000006 33 1 0.000001266 -0.000000663 0.000000874 34 1 -0.000000100 0.000000981 -0.000000425 35 1 0.000001515 0.000001580 0.000000081 36 1 0.000000344 -0.000000574 0.000000389 37 1 -0.000001571 0.000000158 -0.000000792 38 1 -0.000001562 0.000000024 -0.000000758 39 1 -0.000001531 -0.000000127 -0.000000683 40 1 0.000000163 -0.000000674 0.000000335 41 1 0.000000135 -0.000000503 0.000000247 42 1 0.000000612 -0.000000842 0.000000627 43 1 -0.000000123 -0.000001038 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001937 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000030 Search for a local minimum. Step number 95 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 95 DE= 5.00D-12 DEPred=-3.82D-12 R=-1.31D+00 Trust test=-1.31D+00 RLast= 2.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00041 0.00196 0.00306 0.00352 0.00935 Eigenvalues --- 0.01212 0.01460 0.01530 0.01590 0.01826 Eigenvalues --- 0.01867 0.01959 0.01996 0.02026 0.02112 Eigenvalues --- 0.02128 0.02161 0.02172 0.02187 0.02218 Eigenvalues --- 0.02228 0.02235 0.02258 0.02317 0.02419 Eigenvalues --- 0.02457 0.02534 0.02590 0.02641 0.02763 Eigenvalues --- 0.02835 0.03703 0.04292 0.05327 0.05617 Eigenvalues --- 0.05781 0.05883 0.06606 0.06738 0.07514 Eigenvalues --- 0.07612 0.08459 0.09173 0.10195 0.12469 Eigenvalues --- 0.13058 0.14535 0.15544 0.15894 0.15943 Eigenvalues --- 0.15988 0.15999 0.16007 0.16023 0.16122 Eigenvalues --- 0.16536 0.17709 0.19794 0.20615 0.21366 Eigenvalues --- 0.21997 0.22396 0.22906 0.23126 0.23966 Eigenvalues --- 0.24177 0.24315 0.24404 0.24717 0.24989 Eigenvalues --- 0.25204 0.25847 0.26258 0.27100 0.28305 Eigenvalues --- 0.29413 0.29833 0.30806 0.31889 0.32432 Eigenvalues --- 0.33175 0.34281 0.34446 0.35027 0.35109 Eigenvalues --- 0.35301 0.35355 0.35408 0.35471 0.35503 Eigenvalues --- 0.35539 0.35597 0.35781 0.35834 0.35961 Eigenvalues --- 0.36004 0.36183 0.36879 0.40396 0.42223 Eigenvalues --- 0.42762 0.43729 0.44234 0.46033 0.46431 Eigenvalues --- 0.46937 0.48212 0.48347 0.49573 0.49749 Eigenvalues --- 0.51252 0.51514 0.51994 0.53085 0.53995 Eigenvalues --- 0.54628 0.56449 0.57334 0.59129 0.60676 Eigenvalues --- 0.64949 0.67608 1.30586 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.26197715D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57342 0.42658 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000621 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 -0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 0.00000 0.00000 -0.00000 0.00000 3.24082 R3 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 -0.00000 -0.00000 0.00000 0.00000 2.55793 R5 1.85483 -0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 -0.00000 -0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 -0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R18 2.86524 0.00000 -0.00000 0.00000 0.00000 2.86524 R19 2.05060 0.00000 -0.00000 0.00000 0.00000 2.05060 R20 2.06492 0.00000 -0.00000 0.00000 0.00000 2.06492 R21 2.96314 -0.00000 0.00000 0.00000 0.00000 2.96315 R22 2.77290 -0.00000 -0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 -0.00000 -0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 -0.00000 -0.00000 -0.00000 -0.00000 2.77552 R25 2.98652 -0.00000 -0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 -0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 0.00000 -0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 0.00000 0.00000 0.00000 0.00000 2.05727 R31 2.51989 0.00000 0.00000 0.00000 0.00000 2.51989 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64456 0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 0.00000 -0.00000 0.00000 -0.00000 2.04780 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 -0.00000 0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 -0.00000 -0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 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-0.00022 D109 -0.00026 -0.00000 -0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 0.00000 0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.501161D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733251 5.276115 7.319208 2 9 0 -1.124131 7.878255 3.771808 3 9 0 3.834229 9.718508 3.961285 4 8 0 3.139178 5.677386 4.877624 5 1 0 3.376293 5.429703 3.957927 6 7 0 5.318372 7.406731 0.969493 7 7 0 4.494917 6.002096 2.518942 8 7 0 4.996978 7.113153 3.110077 9 7 0 2.017020 7.547528 8.471827 10 7 0 -0.448319 9.374275 15.437629 11 6 0 4.707984 6.228375 1.237039 12 6 0 5.478143 7.936534 2.169338 13 6 0 4.934102 7.260034 4.554925 14 6 0 3.530497 6.987244 5.059301 15 6 0 2.380840 8.044485 4.920569 16 6 0 1.044649 7.520203 4.566568 17 6 0 0.090933 8.347719 4.105448 18 6 0 0.283516 9.778242 4.193634 19 6 0 1.558974 10.217524 4.182517 20 6 0 2.589608 9.395833 4.384403 21 6 0 3.039698 7.615086 6.291399 22 6 0 2.290613 6.927854 7.363303 23 6 0 1.090220 5.482062 8.895664 24 6 0 1.333295 6.743647 9.357391 25 6 0 0.942629 7.293549 10.668643 26 6 0 0.246465 6.522510 11.606344 27 6 0 -0.113404 7.052217 12.832492 28 6 0 0.221016 8.374225 13.142800 29 6 0 0.916190 9.154756 12.215219 30 6 0 1.270932 8.614289 10.991178 31 6 0 -0.149419 8.927597 14.412444 32 1 0 4.413037 5.519294 0.476852 33 1 0 5.925046 8.892380 2.399113 34 1 0 0.837730 6.466636 4.694955 35 1 0 -0.579351 10.398477 4.430165 36 1 0 3.646769 8.420253 6.691233 37 1 0 0.580713 4.667192 9.387376 38 1 0 -0.020559 5.496307 11.382945 39 1 0 -0.652500 6.446815 13.551731 40 1 0 1.175206 10.179289 12.455998 41 1 0 1.809353 9.212515 10.267252 42 1 0 5.278834 8.256612 4.810863 43 1 0 5.595452 6.522495 5.016079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245932 0.000000 3 F 5.951858 5.292236 0.000000 4 O 2.845871 4.923663 4.201600 0.000000 5 H 3.744514 5.126779 4.313185 0.981536 0.000000 6 N 7.596808 7.041388 4.061750 4.797188 4.075666 7 N 5.585373 6.055026 4.040863 2.739862 1.910400 8 N 5.634128 6.204131 2.977317 2.938889 2.485854 9 N 2.562883 5.662719 5.325448 4.204161 5.167988 10 N 9.352161 11.780754 12.254191 11.749503 12.726777 11 C 6.837296 6.569682 4.512869 4.002324 3.132812 12 C 6.900956 6.794212 3.014789 4.231940 3.728407 13 C 4.671471 6.139841 2.757938 2.414676 2.476547 14 C 3.356372 4.910916 2.959340 1.379081 1.913828 15 C 3.719773 3.692168 2.415558 2.485976 2.958833 16 C 3.617613 2.337402 3.602870 2.807095 3.190172 17 C 4.739220 1.344653 3.988999 4.125376 4.396609 18 C 5.669223 2.401948 3.558809 5.043775 5.341406 19 C 5.855486 3.583282 2.339818 4.857270 5.126044 20 C 5.130156 4.058346 1.353599 3.791061 4.065827 21 C 2.869491 4.873917 3.238070 2.400695 3.214699 22 C 1.743800 5.046046 4.663071 2.909009 3.875532 23 C 1.714968 6.074454 7.058694 4.514535 5.441518 24 C 2.543188 6.206852 6.649995 4.946356 5.920684 25 C 3.989215 7.223553 7.696131 6.400993 7.377693 26 C 4.705695 8.068242 9.029584 7.372767 8.335966 27 C 6.079554 9.154229 10.069322 8.703412 9.673079 28 C 6.767523 9.480026 9.958043 9.170701 10.148294 29 C 6.299394 8.779724 8.772696 8.418674 9.386745 30 C 4.984025 7.641818 7.563676 7.035004 8.002547 31 C 8.197059 10.736588 11.212570 10.596770 11.574232 32 H 7.352429 6.861607 5.487229 4.584157 3.633283 33 H 7.406473 7.252836 2.737587 4.923439 4.573420 34 H 3.017615 2.587232 4.482404 2.439866 2.839497 35 H 6.319279 2.661153 4.490200 6.026307 6.368583 36 H 3.733832 5.619456 3.028733 3.327183 4.060481 37 H 2.444679 6.689696 8.095902 5.282434 6.154317 38 H 4.431512 8.051146 9.368427 7.234358 8.165411 39 H 6.775448 9.895370 11.082029 9.497841 10.454988 40 H 7.123141 9.273449 8.913073 9.030840 9.981010 41 H 4.918536 7.250957 6.642392 6.581312 7.521473 42 H 5.267477 6.497750 2.223917 3.351864 3.512631 43 H 4.666311 6.967000 3.798552 2.601280 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197791 6.630624 6.149569 0.000000 10 N 15.698819 14.237262 13.665009 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431814 12 C 1.321305 2.197955 1.339576 7.200838 14.602656 13 C 3.608948 2.433211 1.453655 4.892253 12.323705 14 C 4.483190 2.890336 2.442518 3.774900 11.368315 15 C 4.964557 3.795851 3.315032 3.604270 10.971829 16 C 5.587176 4.289728 4.231780 4.024587 11.128634 17 C 6.168127 5.235839 5.155986 4.838944 11.391353 18 C 6.431868 5.899132 5.522094 5.126798 11.275025 19 C 5.688335 5.399729 4.754695 5.073152 11.463762 20 C 4.802529 4.315970 3.553866 4.522292 11.463127 21 C 5.792966 4.353255 3.768778 2.409295 9.945578 22 C 7.090660 5.402205 5.044668 1.299105 8.870257 23 C 9.187263 7.247411 7.169116 2.303202 7.766191 24 C 9.310067 7.570345 7.251761 1.377653 6.860294 25 C 10.641121 8.983553 8.579173 2.458622 5.385850 26 C 11.817304 10.044951 9.752065 3.743090 4.826389 27 C 13.052227 11.344985 10.983856 4.878467 3.505832 28 C 13.232857 11.694425 11.182828 5.072184 2.591206 29 C 12.202506 10.805754 10.184526 4.219951 3.506280 30 C 10.875392 9.433791 8.845823 2.835799 4.827455 31 C 14.591872 13.099000 12.550742 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589194 16.196249 33 H 2.149191 3.226975 2.128950 7.345689 14.520843 34 H 5.902457 4.280869 4.497684 4.101684 11.203273 35 H 7.463909 6.980625 6.605409 5.586061 11.055786 36 H 6.046469 4.896411 4.044287 2.566758 9.704604 37 H 10.040481 8.017378 8.055471 3.346273 7.734409 38 H 11.857230 9.960717 9.809700 4.102906 5.626906 39 H 13.960139 12.182615 11.890700 5.843229 3.488311 40 H 12.521689 11.278940 10.552410 4.848549 3.489127 41 H 10.100613 8.806551 8.111315 2.457409 5.644116 42 H 3.934462 3.309119 2.068724 4.954280 12.123432 43 H 4.151326 2.778073 2.083241 5.079179 12.380166 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070877 3.611974 1.516218 0.000000 15 C 4.720408 4.144177 2.695961 1.568029 0.000000 16 C 5.116112 5.057263 3.898162 2.589647 1.478376 17 C 5.834085 5.739305 4.984112 3.819859 2.449499 18 C 6.396790 5.871440 5.300929 4.368287 2.816579 19 C 5.874131 4.961420 4.502990 3.884632 2.437680 20 C 4.942287 3.921695 3.176061 2.672463 1.468741 21 C 5.500245 4.800075 2.594257 1.467357 1.580396 22 C 6.622995 6.176977 3.871093 2.617110 2.687370 23 C 8.502925 8.397723 6.064538 4.789385 4.902355 24 C 8.808754 8.382770 6.024628 4.833282 4.740772 25 C 10.211153 9.655179 7.301406 6.185112 5.972664 26 C 11.292216 10.882416 8.499434 7.339252 7.181333 27 C 12.584874 12.072707 9.697352 8.585147 8.354902 28 C 12.902895 12.175624 9.859320 8.844170 8.507564 29 C 11.977555 11.100233 8.855150 7.920850 7.522620 30 C 10.613630 9.797185 7.528491 6.552868 6.197489 31 C 14.299352 13.510932 11.215776 10.236603 9.862950 32 H 1.080589 3.137197 4.464567 4.892094 5.500275 33 H 3.150964 1.079889 2.879938 4.054627 4.431485 34 H 5.195461 5.483864 4.174847 2.766726 2.218490 35 H 7.452631 6.918506 6.345356 5.378027 3.813726 36 H 5.973168 4.902595 2.750844 2.174911 2.208852 37 H 9.268207 9.315229 7.001958 5.728535 5.882086 38 H 11.217596 11.003680 8.618658 7.404146 7.349982 39 H 13.432578 13.013950 10.621392 9.482136 9.287123 40 H 12.407871 11.373679 9.223790 8.393311 7.924243 41 H 9.942429 8.981333 6.797567 5.919200 5.502536 42 H 4.148715 2.668300 1.085132 2.174787 2.907818 43 H 3.892975 3.180755 1.092709 2.117050 3.557992 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743039 4.083675 3.662323 2.647692 22 C 3.118499 4.179501 4.711683 4.634072 3.879970 23 C 4.785098 5.670690 6.420048 6.697618 6.157698 24 C 4.861928 5.630223 6.080723 6.236832 5.774342 25 C 6.107136 6.701656 6.966626 7.141383 6.828164 26 C 7.154784 7.721335 8.096260 8.395774 8.118050 27 C 8.359761 8.825043 9.067449 9.361522 9.174368 28 C 8.657915 9.038327 9.058849 9.245245 9.130358 29 C 7.822412 8.191504 8.070615 8.128158 8.011250 30 C 6.521031 6.991190 6.966806 7.000800 6.782271 31 C 10.017377 10.326093 10.263290 10.451504 10.405918 32 H 5.663519 6.312470 7.000432 6.629554 5.798396 33 H 5.513529 6.102876 5.985976 4.898890 3.914075 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477832 4.397216 4.403817 3.725953 2.718604 37 H 5.620952 6.456386 7.292881 7.671619 7.171154 38 H 7.189842 7.816965 8.373388 8.753912 8.426083 39 H 9.206826 9.664284 9.977400 10.338812 10.161097 40 H 8.326517 8.617539 8.320012 8.282465 8.231949 41 H 5.995539 6.455127 6.287850 6.172255 5.937198 42 H 4.304684 5.236433 5.258283 4.251748 2.951547 43 H 4.680522 5.870300 6.284343 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615456 2.219634 1.365238 0.000000 25 C 4.864294 3.588323 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269107 2.794645 29 C 6.478542 5.512641 4.953626 3.762260 2.420059 30 C 5.120045 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331457 7.342474 9.050905 9.478809 10.911659 33 H 5.010648 6.458455 8.786977 8.609231 9.786003 34 H 2.952326 3.073056 4.321931 4.696874 6.031562 35 H 4.930413 5.374497 6.848305 6.426005 7.132714 36 H 1.084756 2.125580 4.475312 3.907885 4.939800 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869495 5.064266 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457907 3.726151 4.039144 2.673909 2.143539 42 H 2.759941 4.148495 6.475199 6.207033 7.351445 43 H 3.058116 4.073786 6.035792 6.087847 7.361709 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717609 32 H 11.926120 13.247655 13.643676 12.776297 11.401880 33 H 11.074098 12.194444 12.175025 11.023311 9.775566 34 H 6.936859 8.213834 8.682472 7.986645 6.666521 35 H 8.197721 9.056140 8.980433 8.024372 7.046543 36 H 6.270711 7.329768 7.304835 6.205640 4.916481 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631941 9.740295 9.747642 8.640822 7.374789 43 H 8.487829 9.693707 9.917513 8.980640 7.666739 31 32 33 34 35 31 C 0.000000 32 H 15.054343 0.000000 33 H 13.461815 4.166409 0.000000 34 H 10.072755 5.610050 6.085713 0.000000 35 H 10.099219 8.022409 6.978587 4.187793 0.000000 36 H 8.618906 6.900815 4.882186 3.961368 5.185160 37 H 6.628382 9.737054 9.759607 5.032184 7.665984 38 H 4.579107 11.772857 11.295696 6.812298 8.525530 39 H 2.673611 14.052488 13.176713 8.981295 9.941023 40 H 2.673770 13.255151 11.196340 8.609963 8.218303 41 H 4.593538 10.782902 8.885326 6.287638 6.417475 42 H 11.050181 5.198669 2.576495 4.789661 6.249068 43 H 11.272965 4.796780 3.545913 4.768874 7.314009 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634073 2.243046 0.000000 39 H 8.333343 4.693583 2.450806 0.000000 40 H 6.514242 6.336645 4.950920 4.297964 0.000000 41 H 4.097766 4.789958 4.289936 4.949507 2.475359 42 H 2.495237 7.476681 8.882292 10.717223 8.887324 43 H 3.194525 6.906374 8.551586 10.578279 9.394844 41 42 43 41 H 0.000000 42 H 6.536301 0.000000 43 H 7.010390 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202182 0.0637650 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4145394451 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2842. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1152 222. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2842. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3105 2922. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 A.U. after 2 cycles NFock= 2 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 -0.000000955 0.000000249 -0.000000456 2 9 0.000000604 0.000001943 -0.000000457 3 9 0.000001278 -0.000000108 0.000000645 4 8 -0.000000445 -0.000000033 -0.000000193 5 1 -0.000000401 0.000000077 -0.000000218 6 7 0.000000806 -0.000000184 0.000000623 7 7 0.000000078 -0.000000288 0.000000042 8 7 0.000000445 -0.000000327 0.000000476 9 7 -0.000000167 -0.000000150 -0.000000226 10 7 -0.000000670 -0.000000561 -0.000000036 11 6 0.000000476 0.000000200 0.000000079 12 6 0.000000857 -0.000000421 0.000000310 13 6 0.000000216 -0.000000694 0.000000464 14 6 -0.000000012 -0.000000113 0.000000104 15 6 0.000000469 0.000000271 0.000000086 16 6 0.000000385 0.000000956 -0.000000223 17 6 0.000000778 0.000001233 -0.000000172 18 6 0.000001212 0.000001299 0.000000138 19 6 0.000001577 0.000000845 0.000000413 20 6 0.000001206 0.000000205 0.000000434 21 6 0.000000046 -0.000000249 0.000000259 22 6 -0.000000267 -0.000000198 -0.000000232 23 6 -0.000001164 -0.000000024 -0.000000633 24 6 -0.000000839 -0.000000260 -0.000000165 25 6 -0.000000717 -0.000000197 -0.000000242 26 6 -0.000001192 -0.000000173 -0.000000415 27 6 -0.000001083 -0.000000050 -0.000000407 28 6 -0.000000716 -0.000000382 -0.000000073 29 6 -0.000000356 -0.000000581 0.000000208 30 6 -0.000000268 -0.000000326 0.000000078 31 6 -0.000000575 -0.000000611 -0.000000390 32 1 0.000000215 0.000000313 -0.000000006 33 1 0.000001229 -0.000000644 0.000000878 34 1 -0.000000090 0.000000987 -0.000000451 35 1 0.000001532 0.000001589 0.000000147 36 1 0.000000358 -0.000000573 0.000000375 37 1 -0.000001581 0.000000158 -0.000000788 38 1 -0.000001518 -0.000000008 -0.000000751 39 1 -0.000001476 -0.000000152 -0.000000686 40 1 0.000000123 -0.000000668 0.000000293 41 1 0.000000100 -0.000000477 0.000000212 42 1 0.000000611 -0.000000844 0.000000618 43 1 -0.000000107 -0.000001030 0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001943 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000065 Search for a local minimum. Step number 96 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 96 DE= 1.36D-11 DEPred=-3.50D-12 R=-3.90D+00 Trust test=-3.90D+00 RLast= 2.64D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00025 0.00132 0.00212 0.00322 0.00946 Eigenvalues --- 0.01242 0.01512 0.01571 0.01603 0.01826 Eigenvalues --- 0.01866 0.01951 0.01987 0.02029 0.02112 Eigenvalues --- 0.02127 0.02170 0.02181 0.02215 0.02227 Eigenvalues --- 0.02234 0.02237 0.02254 0.02309 0.02445 Eigenvalues --- 0.02470 0.02535 0.02593 0.02633 0.02767 Eigenvalues --- 0.02890 0.03730 0.04203 0.05300 0.05619 Eigenvalues --- 0.05798 0.05962 0.06568 0.06754 0.07547 Eigenvalues --- 0.07828 0.08805 0.09317 0.10159 0.12516 Eigenvalues --- 0.13191 0.14427 0.15689 0.15893 0.15943 Eigenvalues --- 0.15997 0.16006 0.16021 0.16095 0.16125 Eigenvalues --- 0.16841 0.17695 0.19758 0.20529 0.21333 Eigenvalues --- 0.22004 0.22347 0.22909 0.23154 0.23986 Eigenvalues --- 0.24215 0.24309 0.24563 0.24673 0.24986 Eigenvalues --- 0.25198 0.26004 0.26263 0.27086 0.28274 Eigenvalues --- 0.29549 0.29821 0.31117 0.31846 0.32443 Eigenvalues --- 0.33201 0.34261 0.34489 0.35024 0.35140 Eigenvalues --- 0.35346 0.35350 0.35411 0.35471 0.35505 Eigenvalues --- 0.35550 0.35614 0.35770 0.35882 0.35986 Eigenvalues --- 0.36018 0.36202 0.36940 0.40675 0.42254 Eigenvalues --- 0.42761 0.43991 0.45516 0.46092 0.46615 Eigenvalues --- 0.46930 0.48152 0.48356 0.49570 0.50017 Eigenvalues --- 0.51324 0.51819 0.52354 0.53086 0.53761 Eigenvalues --- 0.54617 0.56521 0.57229 0.59227 0.61033 Eigenvalues --- 0.64950 0.68115 1.52168 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-1.00885549D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24267 0.75733 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000817 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 -0.00000 -0.00000 0.00000 -0.00000 3.24082 R3 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 -0.00000 -0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 -0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60609 0.00000 0.00000 -0.00000 0.00000 2.60609 R7 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 -0.00000 0.00000 0.00000 2.49263 R11 2.53143 0.00000 -0.00000 0.00000 0.00000 2.53143 R12 2.74701 0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 0.00000 -0.00000 0.00000 0.00000 2.60339 R15 2.18741 0.00000 -0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86524 0.00000 -0.00000 0.00000 0.00000 2.86524 R19 2.05060 0.00000 -0.00000 0.00000 0.00000 2.05060 R20 2.06492 0.00000 -0.00000 0.00000 0.00000 2.06492 R21 2.96315 0.00000 -0.00000 0.00000 -0.00000 2.96315 R22 2.77290 -0.00000 0.00000 -0.00000 0.00000 2.77290 R23 2.79373 -0.00000 0.00000 -0.00000 0.00000 2.79373 R24 2.77552 -0.00000 0.00000 -0.00000 -0.00000 2.77552 R25 2.98651 -0.00000 0.00000 0.00000 0.00000 2.98652 R26 2.54025 -0.00000 -0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 -0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73277 0.00000 0.00000 -0.00000 0.00000 2.73277 R29 2.54930 0.00000 -0.00000 0.00000 -0.00000 2.54930 R30 2.05727 0.00000 -0.00000 0.00000 0.00000 2.05727 R31 2.51989 -0.00000 -0.00000 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-0.00026 0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 0.00000 3.14140 D111 3.14148 0.00000 -0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.124601D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733261 5.276111 7.319210 2 9 0 -1.124133 7.878265 3.771825 3 9 0 3.834231 9.718507 3.961282 4 8 0 3.139178 5.677385 4.877621 5 1 0 3.376292 5.429702 3.957924 6 7 0 5.318366 7.406729 0.969488 7 7 0 4.494917 6.002092 2.518939 8 7 0 4.996977 7.113150 3.110073 9 7 0 2.017023 7.547526 8.471826 10 7 0 -0.448334 9.374279 15.437620 11 6 0 4.707982 6.228372 1.237036 12 6 0 5.478138 7.936532 2.169333 13 6 0 4.934103 7.260032 4.554921 14 6 0 3.530499 6.987242 5.059299 15 6 0 2.380843 8.044485 4.920571 16 6 0 1.044650 7.520206 4.566574 17 6 0 0.090934 8.347726 4.105461 18 6 0 0.283519 9.778248 4.193650 19 6 0 1.558978 10.217527 4.182528 20 6 0 2.589612 9.395834 4.384406 21 6 0 3.039703 7.615084 6.291399 22 6 0 2.290619 6.927851 7.363304 23 6 0 1.090229 5.482059 8.895665 24 6 0 1.333299 6.743645 9.357391 25 6 0 0.942630 7.293548 10.668641 26 6 0 0.246470 6.522507 11.606344 27 6 0 -0.113403 7.052216 12.832491 28 6 0 0.221009 8.374227 13.142795 29 6 0 0.916179 9.154759 12.215212 30 6 0 1.270924 8.614291 10.991173 31 6 0 -0.149430 8.927601 14.412437 32 1 0 4.413035 5.519290 0.476850 33 1 0 5.925040 8.892379 2.399107 34 1 0 0.837730 6.466640 4.694959 35 1 0 -0.579345 10.398484 4.430188 36 1 0 3.646776 8.420249 6.691233 37 1 0 0.580722 4.667188 9.387378 38 1 0 -0.020548 5.496303 11.382948 39 1 0 -0.652496 6.446813 13.551731 40 1 0 1.175189 10.179294 12.455988 41 1 0 1.809343 9.212518 10.267245 42 1 0 5.278837 8.256609 4.810859 43 1 0 5.595453 6.522492 5.016074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245936 0.000000 3 F 5.951860 5.292236 0.000000 4 O 2.845870 4.923665 4.201600 0.000000 5 H 3.744513 5.126785 4.313186 0.981536 0.000000 6 N 7.596807 7.041395 4.061750 4.797186 4.075664 7 N 5.585373 6.055036 4.040866 2.739862 1.910400 8 N 5.634127 6.204136 2.977318 2.938888 2.485853 9 N 2.562883 5.662707 5.325450 4.204161 5.167988 10 N 9.352161 11.780727 12.254191 11.749504 12.726777 11 C 6.837295 6.569693 4.512871 4.002324 3.132811 12 C 6.900954 6.794215 3.014788 4.231938 3.728406 13 C 4.671469 6.139843 2.757939 2.414676 2.476547 14 C 3.356371 4.910917 2.959341 1.379081 1.913828 15 C 3.719775 3.692168 2.415558 2.485976 2.958834 16 C 3.617617 2.337403 3.602870 2.807096 3.190176 17 C 4.739223 1.344653 3.988998 4.125378 4.396614 18 C 5.669225 2.401948 3.558809 5.043776 5.341410 19 C 5.855488 3.583282 2.339818 4.857270 5.126046 20 C 5.130158 4.058346 1.353599 3.791061 4.065828 21 C 2.869491 4.873915 3.238072 2.400695 3.214699 22 C 1.743800 5.046042 4.663073 2.909009 3.875532 23 C 1.714968 6.074449 7.058695 4.514534 5.441517 24 C 2.543188 6.206841 6.649997 4.946356 5.920684 25 C 3.989215 7.223536 7.696132 6.400993 7.377693 26 C 4.705695 8.068229 9.029585 7.372767 8.335966 27 C 6.079555 9.154212 10.069323 8.703413 9.673079 28 C 6.767523 9.480003 9.958044 9.170701 10.148295 29 C 6.299394 8.779697 8.772696 8.418675 9.386746 30 C 4.984025 7.641794 7.563676 7.035005 8.002547 31 C 8.197059 10.736562 11.212570 10.596771 11.574232 32 H 7.352429 6.861622 5.487231 4.584157 3.633283 33 H 7.406470 7.252835 2.737582 4.923438 4.573418 34 H 3.017619 2.587232 4.482404 2.439866 2.839500 35 H 6.319280 2.661154 4.490200 6.026307 6.368587 36 H 3.733832 5.619454 3.028736 3.327183 4.060481 37 H 2.444679 6.689692 8.095904 5.282433 6.154316 38 H 4.431512 8.051139 9.368429 7.234358 8.165411 39 H 6.775448 9.895355 11.082031 9.497841 10.454988 40 H 7.123141 9.273419 8.913072 9.030840 9.981010 41 H 4.918536 7.250930 6.642392 6.581312 7.521473 42 H 5.267475 6.497750 2.223918 3.351864 3.512631 43 H 4.666307 6.967002 3.798553 2.601281 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197791 6.630625 6.149570 0.000000 10 N 15.698819 14.237264 13.665011 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830940 15.431815 12 C 1.321305 2.197955 1.339576 7.200838 14.602658 13 C 3.608948 2.433211 1.453655 4.892255 12.323709 14 C 4.483190 2.890337 2.442518 3.774900 11.368316 15 C 4.964558 3.795854 3.315033 3.604268 10.971823 16 C 5.587178 4.289734 4.231782 4.024581 11.128622 17 C 6.168132 5.235849 5.155990 4.838934 11.391332 18 C 6.431874 5.899142 5.522098 5.126787 11.275002 19 C 5.688340 5.399736 4.754698 5.073144 11.463746 20 C 4.802532 4.315975 3.553868 4.522290 11.463120 21 C 5.792966 4.353256 3.768779 2.409295 9.945578 22 C 7.090660 5.402205 5.044668 1.299105 8.870257 23 C 9.187262 7.247411 7.169116 2.303202 7.766191 24 C 9.310067 7.570346 7.251762 1.377653 6.860294 25 C 10.641121 8.983554 8.579174 2.458622 5.385850 26 C 11.817304 10.044952 9.752066 3.743090 4.826389 27 C 13.052227 11.344986 10.983857 4.878467 3.505831 28 C 13.232857 11.694427 11.182830 5.072184 2.591206 29 C 12.202506 10.805756 10.184529 4.219951 3.506280 30 C 10.875392 9.433793 8.845825 2.835799 4.827455 31 C 14.591872 13.099002 12.550744 6.472170 1.157525 32 H 2.150521 2.099984 3.132929 8.589195 16.196249 33 H 2.149191 3.226975 2.128950 7.345689 14.520845 34 H 5.902458 4.280874 4.497685 4.101679 11.203262 35 H 7.463916 6.980635 6.605413 5.586047 11.055755 36 H 6.046470 4.896413 4.044287 2.566760 9.704607 37 H 10.040480 8.017378 8.055470 3.346273 7.734409 38 H 11.857229 9.960718 9.809700 4.102906 5.626905 39 H 13.960139 12.182616 11.890701 5.843229 3.488311 40 H 12.521690 11.278943 10.552414 4.848550 3.489127 41 H 10.100614 8.806554 8.111318 2.457409 5.644116 42 H 3.934462 3.309119 2.068724 4.954282 12.123437 43 H 4.151327 2.778071 2.083241 5.079181 12.380172 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070878 3.611973 1.516218 0.000000 15 C 4.720411 4.144176 2.695960 1.568029 0.000000 16 C 5.116118 5.057263 3.898163 2.589647 1.478376 17 C 5.834095 5.739307 4.984113 3.819860 2.449499 18 C 6.396801 5.871443 5.300930 4.368287 2.816579 19 C 5.874139 4.961422 4.502991 3.884631 2.437680 20 C 4.942292 3.921695 3.176061 2.672464 1.468741 21 C 5.500247 4.800075 2.594257 1.467357 1.580396 22 C 6.622996 6.176977 3.871093 2.617110 2.687369 23 C 8.502925 8.397722 6.064538 4.789384 4.902355 24 C 8.808755 8.382770 6.024629 4.833282 4.740770 25 C 10.211154 9.655180 7.301408 6.185112 5.972661 26 C 11.292217 10.882416 8.499436 7.339252 7.181331 27 C 12.584874 12.072708 9.697354 8.585147 8.354899 28 C 12.902896 12.175625 9.859324 8.844171 8.507560 29 C 11.977556 11.100235 8.855154 7.920851 7.522614 30 C 10.613631 9.797186 7.528495 6.552869 6.197484 31 C 14.299353 13.510934 11.215780 10.236604 9.862945 32 H 1.080589 3.137197 4.464567 4.892095 5.500279 33 H 3.150964 1.079889 2.879938 4.054626 4.431482 34 H 5.195465 5.483863 4.174847 2.766726 2.218490 35 H 7.452643 6.918509 6.345356 5.378026 3.813725 36 H 5.973169 4.902595 2.750844 2.174911 2.208852 37 H 9.268206 9.315228 7.001957 5.728534 5.882086 38 H 11.217596 11.003679 8.618658 7.404146 7.349982 39 H 13.432578 13.013951 10.621393 9.482136 9.287121 40 H 12.407873 11.373681 9.223795 8.393312 7.924236 41 H 9.942430 8.981335 6.797571 5.919200 5.502530 42 H 4.148715 2.668301 1.085132 2.174787 2.907817 43 H 3.892974 3.180756 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411875 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743038 4.083672 3.662322 2.647693 22 C 3.118497 4.179497 4.711679 4.634070 3.879970 23 C 4.785097 5.670687 6.420044 6.697615 6.157698 24 C 4.861923 5.630214 6.080713 6.236826 5.774340 25 C 6.107128 6.701642 6.966611 7.141373 6.828160 26 C 7.154779 7.721325 8.096249 8.395767 8.118048 27 C 8.359754 8.825029 9.067434 9.361513 9.174365 28 C 8.657904 9.038308 9.058828 9.245231 9.130352 29 C 7.822399 8.191482 8.070591 8.128141 8.011242 30 C 6.521019 6.991170 6.966784 7.000785 6.782264 31 C 10.017365 10.326073 10.263267 10.451489 10.405911 32 H 5.663526 6.312482 7.000445 6.629564 5.798402 33 H 5.513526 6.102875 5.985975 4.898888 3.914072 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477832 4.397214 4.403814 3.725951 2.718604 37 H 5.620952 6.456384 7.292878 7.671618 7.171155 38 H 7.189839 7.816960 8.373381 8.753909 8.426082 39 H 9.206819 9.664273 9.977387 10.338804 10.161094 40 H 8.326502 8.617514 8.319984 8.282445 8.231940 41 H 5.995526 6.455105 6.287825 6.172237 5.937189 42 H 4.304684 5.236433 5.258282 4.251747 2.951546 43 H 4.680523 5.870301 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615456 2.219634 1.365238 0.000000 25 C 4.864294 3.588324 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975517 4.405987 3.776835 2.419854 28 C 7.447346 6.306965 5.211362 4.269107 2.794645 29 C 6.478542 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331459 7.342475 9.050905 9.478809 10.911660 33 H 5.010647 6.458454 8.786976 8.609230 9.786003 34 H 2.952326 3.073055 4.321931 4.696870 6.031555 35 H 4.930409 5.374491 6.848299 6.425992 7.132695 36 H 1.084756 2.125580 4.475313 3.907887 4.939802 37 H 4.931710 3.482991 1.079534 2.208833 2.944551 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869495 5.064266 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457907 3.726152 4.039144 2.673909 2.143539 42 H 2.759940 4.148495 6.475199 6.207034 7.351448 43 H 3.058115 4.073786 6.035791 6.087848 7.361712 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421107 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452467 1.433680 2.452534 3.717609 32 H 11.926120 13.247655 13.643677 12.776297 11.401880 33 H 11.074098 12.194445 12.175026 11.023313 9.775567 34 H 6.936854 8.213828 8.682463 7.986635 6.666511 35 H 8.197706 9.056120 8.980406 8.024340 7.046514 36 H 6.270712 7.329769 7.304838 6.205643 4.916483 37 H 2.911656 4.247231 5.289110 5.314834 4.316035 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631943 9.740297 9.747646 8.640827 7.374793 43 H 8.487831 9.693710 9.917518 8.980647 7.666745 31 32 33 34 35 31 C 0.000000 32 H 15.054344 0.000000 33 H 13.461817 4.166409 0.000000 34 H 10.072745 5.610056 6.085710 0.000000 35 H 10.099189 8.022423 6.978586 4.187793 0.000000 36 H 8.618909 6.900817 4.882185 3.961368 5.185155 37 H 6.628382 9.737054 9.759605 5.032184 7.665980 38 H 4.579107 11.772857 11.295695 6.812297 8.525521 39 H 2.673611 14.052488 13.176713 8.981290 9.941006 40 H 2.673770 13.255151 11.196342 8.609950 8.218266 41 H 4.593537 10.782903 8.885327 6.287627 6.417443 42 H 11.050186 5.198669 2.576495 4.789661 6.249066 43 H 11.272971 4.796779 3.545914 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634073 2.243046 0.000000 39 H 8.333344 4.693583 2.450806 0.000000 40 H 6.514245 6.336645 4.950920 4.297964 0.000000 41 H 4.097770 4.789959 4.289936 4.949507 2.475359 42 H 2.495236 7.476680 8.882293 10.717225 8.887330 43 H 3.194524 6.906372 8.551586 10.578281 9.394853 41 42 43 41 H 0.000000 42 H 6.536306 0.000000 43 H 7.010397 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202184 0.0637651 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4146843429 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3426 1148. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1143 252. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 A.U. after 4 cycles NFock= 4 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 -0.000001032 -0.000000005 -0.000000525 2 9 0.000000618 0.000001916 -0.000000484 3 9 0.000001379 -0.000000119 0.000000667 4 8 -0.000000445 -0.000000014 -0.000000210 5 1 -0.000000405 0.000000072 -0.000000223 6 7 0.000000921 -0.000000085 0.000000422 7 7 0.000000068 -0.000000021 0.000000072 8 7 0.000000456 -0.000000435 0.000000291 9 7 -0.000000318 -0.000000260 0.000000123 10 7 -0.000000645 -0.000000560 -0.000000048 11 6 0.000000296 -0.000000051 0.000000206 12 6 0.000000877 -0.000000403 0.000000719 13 6 0.000000238 -0.000000671 0.000000317 14 6 0.000000127 -0.000000155 0.000000095 15 6 0.000000511 0.000000188 0.000000151 16 6 0.000000312 0.000000901 -0.000000195 17 6 0.000000753 0.000001377 -0.000000175 18 6 0.000001387 0.000001348 0.000000100 19 6 0.000001401 0.000000693 0.000000412 20 6 0.000001120 0.000000398 0.000000424 21 6 0.000000136 -0.000000183 0.000000038 22 6 -0.000000403 -0.000000139 -0.000000015 23 6 -0.000001173 0.000000120 -0.000000557 24 6 -0.000000673 -0.000000075 -0.000000367 25 6 -0.000000715 -0.000000240 -0.000000279 26 6 -0.000001167 -0.000000118 -0.000000564 27 6 -0.000001183 -0.000000292 -0.000000477 28 6 -0.000000667 -0.000000399 -0.000000173 29 6 -0.000000179 -0.000000471 0.000000034 30 6 -0.000000239 -0.000000460 0.000000026 31 6 -0.000000699 -0.000000490 -0.000000060 32 1 0.000000194 0.000000315 -0.000000052 33 1 0.000001258 -0.000000665 0.000000850 34 1 -0.000000099 0.000000929 -0.000000425 35 1 0.000001530 0.000001558 0.000000087 36 1 0.000000380 -0.000000545 0.000000418 37 1 -0.000001562 0.000000166 -0.000000816 38 1 -0.000001554 0.000000030 -0.000000742 39 1 -0.000001523 -0.000000141 -0.000000655 40 1 0.000000153 -0.000000650 0.000000343 41 1 0.000000102 -0.000000506 0.000000265 42 1 0.000000607 -0.000000853 0.000000630 43 1 -0.000000144 -0.000001011 0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001916 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000026 Search for a local minimum. Step number 97 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 97 DE= -3.41D-11 DEPred=-1.12D-11 R= 3.03D+00 Trust test= 3.03D+00 RLast= 2.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00031 0.00162 0.00303 0.00320 0.00920 Eigenvalues --- 0.01173 0.01495 0.01533 0.01589 0.01826 Eigenvalues --- 0.01867 0.01971 0.01997 0.02034 0.02111 Eigenvalues --- 0.02127 0.02150 0.02171 0.02186 0.02217 Eigenvalues --- 0.02227 0.02235 0.02257 0.02309 0.02415 Eigenvalues --- 0.02458 0.02535 0.02594 0.02631 0.02746 Eigenvalues --- 0.02847 0.03733 0.04184 0.05313 0.05612 Eigenvalues --- 0.05782 0.05893 0.06618 0.06745 0.07513 Eigenvalues --- 0.07672 0.08464 0.09175 0.10403 0.12448 Eigenvalues --- 0.12959 0.14281 0.15545 0.15894 0.15949 Eigenvalues --- 0.15989 0.16000 0.16007 0.16021 0.16130 Eigenvalues --- 0.16555 0.17811 0.19751 0.20506 0.21425 Eigenvalues --- 0.21991 0.22243 0.22894 0.23130 0.23972 Eigenvalues --- 0.24180 0.24294 0.24374 0.24634 0.24991 Eigenvalues --- 0.25214 0.25843 0.26227 0.26920 0.28185 Eigenvalues --- 0.29353 0.29893 0.30644 0.31955 0.32498 Eigenvalues --- 0.33174 0.34254 0.34443 0.35023 0.35093 Eigenvalues --- 0.35236 0.35357 0.35372 0.35456 0.35483 Eigenvalues --- 0.35534 0.35597 0.35740 0.35848 0.35933 Eigenvalues --- 0.36003 0.36186 0.36885 0.40467 0.42211 Eigenvalues --- 0.42762 0.43687 0.44001 0.46030 0.46410 Eigenvalues --- 0.46945 0.48188 0.48370 0.49421 0.49739 Eigenvalues --- 0.50907 0.51354 0.52002 0.53068 0.53741 Eigenvalues --- 0.54327 0.56424 0.57146 0.59112 0.60779 Eigenvalues --- 0.64965 0.67545 1.29387 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-5.80196662D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.11353 -0.11353 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001227 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 -0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 -0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 0.00000 -0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 0.00000 -0.00000 0.00000 0.00000 2.55793 R5 1.85483 0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 0.00000 -0.00000 0.00000 0.00000 2.55824 R8 2.49691 0.00000 -0.00000 0.00000 0.00000 2.49691 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 -0.00000 0.00000 0.00000 2.45495 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 0.00000 -0.00000 0.00000 0.00000 2.18741 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96315 -0.00000 -0.00000 -0.00000 -0.00000 2.96314 R22 2.77290 0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 0.00000 -0.00000 0.00000 0.00000 2.77552 R25 2.98652 0.00000 0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 0.00000 -0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 -0.00000 -0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 -0.00000 0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 0.00000 -0.00000 -0.00000 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D109 -0.00026 0.00000 -0.00000 0.00000 0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 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 0.000059 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-7.669282D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733242 5.276118 7.319205 2 9 0 -1.124130 7.878251 3.771798 3 9 0 3.834228 9.718508 3.961283 4 8 0 3.139179 5.677386 4.877625 5 1 0 3.376293 5.429703 3.957928 6 7 0 5.318379 7.406731 0.969496 7 7 0 4.494915 6.002099 2.518944 8 7 0 4.996979 7.113154 3.110079 9 7 0 2.017017 7.547528 8.471827 10 7 0 -0.448310 9.374272 15.437634 11 6 0 4.707986 6.228377 1.237041 12 6 0 5.478149 7.936533 2.169342 13 6 0 4.934101 7.260036 4.554927 14 6 0 3.530496 6.987245 5.059301 15 6 0 2.380838 8.044484 4.920567 16 6 0 1.044648 7.520201 4.566563 17 6 0 0.090933 8.347716 4.105441 18 6 0 0.283514 9.778239 4.193627 19 6 0 1.558971 10.217522 4.182512 20 6 0 2.589606 9.395832 4.384400 21 6 0 3.039694 7.615087 6.291398 22 6 0 2.290609 6.927855 7.363302 23 6 0 1.090213 5.482065 8.895662 24 6 0 1.333291 6.743648 9.357391 25 6 0 0.942629 7.293549 10.668644 26 6 0 0.246467 6.522509 11.606346 27 6 0 -0.113400 7.052216 12.832495 28 6 0 0.221021 8.374224 13.142803 29 6 0 0.916193 9.154755 12.215221 30 6 0 1.270932 8.614289 10.991179 31 6 0 -0.149412 8.927596 14.412448 32 1 0 4.413038 5.519298 0.476854 33 1 0 5.925055 8.892377 2.399118 34 1 0 0.837730 6.466634 4.694950 35 1 0 -0.579354 10.398474 4.430157 36 1 0 3.646763 8.420255 6.691233 37 1 0 0.580704 4.667195 9.387374 38 1 0 -0.020557 5.496307 11.382947 39 1 0 -0.652494 6.446814 13.551735 40 1 0 1.175209 10.179288 12.456000 41 1 0 1.809352 9.212516 10.267252 42 1 0 5.278833 8.256613 4.810866 43 1 0 5.595451 6.522497 5.016083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245929 0.000000 3 F 5.951857 5.292236 0.000000 4 O 2.845871 4.923663 4.201600 0.000000 5 H 3.744514 5.126776 4.313185 0.981536 0.000000 6 N 7.596810 7.041388 4.061749 4.797189 4.075667 7 N 5.585373 6.055019 4.040859 2.739861 1.910400 8 N 5.634129 6.204129 2.977316 2.938889 2.485855 9 N 2.562883 5.662726 5.325450 4.204160 5.167988 10 N 9.352161 11.780770 12.254193 11.749503 12.726777 11 C 6.837296 6.569677 4.512866 4.002325 3.132813 12 C 6.900958 6.794214 3.014791 4.231941 3.728409 13 C 4.671473 6.139841 2.757938 2.414676 2.476548 14 C 3.356373 4.910916 2.959340 1.379081 1.913828 15 C 3.719771 3.692168 2.415558 2.485976 2.958831 16 C 3.617611 2.337402 3.602870 2.807095 3.190170 17 C 4.739216 1.344653 3.988998 4.125377 4.396607 18 C 5.669219 2.401948 3.558809 5.043775 5.341404 19 C 5.855483 3.583281 2.339818 4.857270 5.126042 20 C 5.130155 4.058346 1.353599 3.791061 4.065825 21 C 2.869491 4.873917 3.238070 2.400695 3.214698 22 C 1.743800 5.046048 4.663072 2.909009 3.875531 23 C 1.714968 6.074455 7.058694 4.514535 5.441518 24 C 2.543188 6.206858 6.649996 4.946356 5.920684 25 C 3.989215 7.223562 7.696133 6.400993 7.377692 26 C 4.705695 8.068253 9.029586 7.372767 8.335966 27 C 6.079554 9.154242 10.069324 8.703412 9.673078 28 C 6.767523 9.480040 9.958046 9.170700 10.148294 29 C 6.299394 8.779736 8.772698 8.418673 9.386745 30 C 4.984025 7.641828 7.563678 7.035004 8.002546 31 C 8.197059 10.736603 11.212573 10.596770 11.574231 32 H 7.352429 6.861599 5.487225 4.584157 3.633283 33 H 7.406476 7.252842 2.737592 4.923441 4.573422 34 H 3.017613 2.587232 4.482404 2.439866 2.839494 35 H 6.319274 2.661154 4.490200 6.026307 6.368581 36 H 3.733833 5.619456 3.028734 3.327183 4.060481 37 H 2.444679 6.689696 8.095902 5.282434 6.154317 38 H 4.431512 8.051157 9.368428 7.234358 8.165411 39 H 6.775448 9.895384 11.082032 9.497841 10.454988 40 H 7.123141 9.273462 8.913075 9.030839 9.981009 41 H 4.918536 7.250966 6.642394 6.581311 7.521472 42 H 5.267478 6.497750 2.223918 3.351864 3.512632 43 H 4.666314 6.967000 3.798552 2.601280 2.690456 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197792 6.630622 6.149568 0.000000 10 N 15.698819 14.237260 13.665007 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431814 12 C 1.321305 2.197955 1.339576 7.200838 14.602656 13 C 3.608948 2.433211 1.453655 4.892252 12.323702 14 C 4.483191 2.890334 2.442518 3.774900 11.368315 15 C 4.964558 3.795846 3.315031 3.604273 10.971832 16 C 5.587176 4.289722 4.231778 4.024592 11.128643 17 C 6.168127 5.235833 5.155985 4.838949 11.391365 18 C 6.431869 5.899126 5.522093 5.126803 11.275036 19 C 5.688336 5.399723 4.754693 5.073155 11.463770 20 C 4.802530 4.315965 3.553865 4.522295 11.463131 21 C 5.792966 4.353253 3.768778 2.409295 9.945578 22 C 7.090661 5.402203 5.044669 1.299105 8.870257 23 C 9.187265 7.247411 7.169117 2.303202 7.766191 24 C 9.310068 7.570344 7.251761 1.377652 6.860294 25 C 10.641122 8.983551 8.579172 2.458621 5.385850 26 C 11.817305 10.044949 9.752065 3.743089 4.826389 27 C 13.052228 11.344984 10.983854 4.878467 3.505832 28 C 13.232857 11.694423 11.182827 5.072183 2.591206 29 C 12.202506 10.805752 10.184525 4.219951 3.506280 30 C 10.875392 9.433789 8.845822 2.835799 4.827455 31 C 14.591872 13.098998 12.550740 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589193 16.196248 33 H 2.149191 3.226975 2.128950 7.345691 14.520843 34 H 5.902457 4.280863 4.497683 4.101689 11.203282 35 H 7.463910 6.980619 6.605408 5.586066 11.055799 36 H 6.046470 4.896410 4.044287 2.566757 9.704602 37 H 10.040482 8.017378 8.055472 3.346273 7.734409 38 H 11.857231 9.960716 9.809699 4.102906 5.626906 39 H 13.960140 12.182613 11.890699 5.843229 3.488311 40 H 12.521689 11.278937 10.552409 4.848549 3.489127 41 H 10.100613 8.806549 8.111313 2.457409 5.644116 42 H 3.934462 3.309119 2.068723 4.954279 12.123428 43 H 4.151326 2.778074 2.083241 5.079177 12.380161 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070877 3.611975 1.516218 0.000000 15 C 4.720405 4.144180 2.695960 1.568029 0.000000 16 C 5.116109 5.057265 3.898162 2.589647 1.478376 17 C 5.834081 5.739307 4.984111 3.819859 2.449499 18 C 6.396786 5.871443 5.300929 4.368287 2.816579 19 C 5.874127 4.961423 4.502990 3.884631 2.437680 20 C 4.942284 3.921698 3.176061 2.672463 1.468741 21 C 5.500244 4.800077 2.594257 1.467357 1.580395 22 C 6.622995 6.176979 3.871094 2.617111 2.687370 23 C 8.502925 8.397724 6.064539 4.789385 4.902355 24 C 8.808754 8.382771 6.024628 4.833282 4.740773 25 C 10.211153 9.655180 7.301404 6.185111 5.972666 26 C 11.292216 10.882417 8.499433 7.339252 7.181336 27 C 12.584873 12.072708 9.697350 8.585147 8.354905 28 C 12.902894 12.175624 9.859318 8.844170 8.507568 29 C 11.977554 11.100233 8.855147 7.920850 7.522623 30 C 10.613629 9.797185 7.528489 6.552868 6.197491 31 C 14.299351 13.510932 11.215774 10.236603 9.862954 32 H 1.080589 3.137197 4.464567 4.892093 5.500272 33 H 3.150964 1.079889 2.879938 4.054629 4.431490 34 H 5.195457 5.483866 4.174847 2.766726 2.218490 35 H 7.452627 6.918510 6.345356 5.378026 3.813726 36 H 5.973167 4.902597 2.750845 2.174911 2.208852 37 H 9.268208 9.315231 7.001959 5.728535 5.882085 38 H 11.217596 11.003681 8.618656 7.404146 7.349984 39 H 13.432578 13.013951 10.621390 9.482136 9.287126 40 H 12.407870 11.373678 9.223787 8.393311 7.924246 41 H 9.942428 8.981333 6.797565 5.919199 5.502539 42 H 4.148714 2.668300 1.085132 2.174787 2.907818 43 H 3.892976 3.180753 1.092709 2.117049 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638990 3.743039 4.083674 3.662322 2.647692 22 C 3.118500 4.179502 4.711683 4.634072 3.879970 23 C 4.785099 5.670691 6.420047 6.697617 6.157698 24 C 4.861932 5.630227 6.080726 6.236834 5.774344 25 C 6.107141 6.701663 6.966632 7.141387 6.828166 26 C 7.154790 7.721343 8.096268 8.395778 8.118053 27 C 8.359768 8.825052 9.067458 9.361528 9.174372 28 C 8.657922 9.038337 9.058859 9.245251 9.130362 29 C 7.822419 8.191513 8.070625 8.128164 8.011253 30 C 6.521037 6.991198 6.966813 7.000805 6.782274 31 C 10.017385 10.326104 10.263300 10.451511 10.405922 32 H 5.663513 6.312463 7.000425 6.629548 5.798391 33 H 5.513534 6.102883 5.985984 4.898897 3.914081 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477833 4.397216 4.403817 3.725952 2.718604 37 H 5.620952 6.456386 7.292880 7.671618 7.171154 38 H 7.189847 7.816972 8.373394 8.753916 8.426086 39 H 9.206833 9.664294 9.977409 10.338818 10.161100 40 H 8.326524 8.617548 8.320022 8.282471 8.231953 41 H 5.995545 6.455134 6.287857 6.172260 5.937200 42 H 4.304684 5.236433 5.258283 4.251748 2.951547 43 H 4.680522 5.870299 6.284343 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615456 2.219634 1.365237 0.000000 25 C 4.864293 3.588323 2.539039 1.474582 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269107 2.794645 29 C 6.478542 5.512641 4.953625 3.762260 2.420059 30 C 5.120045 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331456 7.342473 9.050905 9.478808 10.911659 33 H 5.010651 6.458457 8.786979 8.609232 9.786004 34 H 2.952327 3.073058 4.321933 4.696879 6.031568 35 H 4.930412 5.374497 6.848303 6.426009 7.132721 36 H 1.084756 2.125580 4.475312 3.907884 4.939799 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064266 4.650159 3.401998 40 H 6.932080 6.144224 5.894670 4.629253 3.402385 41 H 4.457906 3.726151 4.039144 2.673908 2.143539 42 H 2.759941 4.148495 6.475200 6.207032 7.351443 43 H 3.058117 4.073786 6.035793 6.087845 7.361706 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717610 32 H 11.926120 13.247655 13.643675 12.776295 11.401878 33 H 11.074099 12.194445 12.175026 11.023312 9.775567 34 H 6.936866 8.213842 8.682480 7.986653 6.666527 35 H 8.197729 9.056149 8.980444 8.024382 7.046551 36 H 6.270709 7.329766 7.304833 6.205638 4.916479 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631939 9.740292 9.747639 8.640819 7.374786 43 H 8.487826 9.693703 9.917508 8.980636 7.666735 31 32 33 34 35 31 C 0.000000 32 H 15.054343 0.000000 33 H 13.461816 4.166409 0.000000 34 H 10.072763 5.610045 6.085717 0.000000 35 H 10.099231 8.022402 6.978595 4.187793 0.000000 36 H 8.618904 6.900814 4.882188 3.961369 5.185159 37 H 6.628382 9.737054 9.759609 5.032185 7.665982 38 H 4.579107 11.772857 11.295698 6.812305 8.525537 39 H 2.673611 14.052488 13.176714 8.981303 9.941033 40 H 2.673770 13.255149 11.196340 8.609970 8.218314 41 H 4.593538 10.782900 8.885326 6.287644 6.417483 42 H 11.050178 5.198669 2.576495 4.789661 6.249068 43 H 11.272960 4.796781 3.545910 4.768873 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634071 2.243046 0.000000 39 H 8.333341 4.693583 2.450806 0.000000 40 H 6.514239 6.336645 4.950920 4.297964 0.000000 41 H 4.097764 4.789958 4.289936 4.949507 2.475359 42 H 2.495237 7.476681 8.882290 10.717220 8.887321 43 H 3.194526 6.906375 8.551583 10.578275 9.394840 41 42 43 41 H 0.000000 42 H 6.536298 0.000000 43 H 7.010387 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202181 0.0637650 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4144522213 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3181. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2605 2478. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3181. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3178 1135. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000928 0.000000212 -0.000000473 2 9 0.000000601 0.000001934 -0.000000443 3 9 0.000001236 -0.000000122 0.000000688 4 8 -0.000000487 -0.000000001 -0.000000139 5 1 -0.000000386 0.000000080 -0.000000253 6 7 0.000000792 -0.000000169 0.000000538 7 7 0.000000127 -0.000000214 0.000000052 8 7 0.000000439 -0.000000376 0.000000418 9 7 -0.000000262 -0.000000213 -0.000000216 10 7 -0.000000665 -0.000000604 -0.000000154 11 6 0.000000399 0.000000150 0.000000083 12 6 0.000000872 -0.000000422 0.000000498 13 6 0.000000254 -0.000000676 0.000000453 14 6 0.000000025 -0.000000205 0.000000083 15 6 0.000000466 0.000000394 0.000000046 16 6 0.000000387 0.000000867 -0.000000198 17 6 0.000000760 0.000001397 -0.000000196 18 6 0.000001229 0.000001161 0.000000146 19 6 0.000001617 0.000000877 0.000000415 20 6 0.000001179 0.000000213 0.000000373 21 6 0.000000091 -0.000000297 0.000000268 22 6 -0.000000252 -0.000000132 -0.000000198 23 6 -0.000001166 -0.000000044 -0.000000563 24 6 -0.000000784 -0.000000194 -0.000000233 25 6 -0.000000734 -0.000000226 -0.000000214 26 6 -0.000001183 -0.000000146 -0.000000435 27 6 -0.000001143 -0.000000237 -0.000000505 28 6 -0.000000683 -0.000000441 -0.000000234 29 6 -0.000000242 -0.000000512 0.000000071 30 6 -0.000000247 -0.000000346 0.000000085 31 6 -0.000000660 -0.000000436 0.000000008 32 1 0.000000212 0.000000329 -0.000000020 33 1 0.000001242 -0.000000647 0.000000845 34 1 -0.000000087 0.000000986 -0.000000427 35 1 0.000001517 0.000001604 0.000000122 36 1 0.000000363 -0.000000564 0.000000366 37 1 -0.000001574 0.000000159 -0.000000802 38 1 -0.000001543 0.000000020 -0.000000738 39 1 -0.000001517 -0.000000141 -0.000000664 40 1 0.000000133 -0.000000646 0.000000327 41 1 0.000000109 -0.000000485 0.000000252 42 1 0.000000607 -0.000000867 0.000000624 43 1 -0.000000114 -0.000001017 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001934 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000048 Search for a local minimum. Step number 98 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 98 Trust test= 0.00D+00 RLast= 3.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00045 0.00135 0.00179 0.00309 0.00908 Eigenvalues --- 0.01221 0.01516 0.01564 0.01586 0.01826 Eigenvalues --- 0.01868 0.01971 0.01999 0.02020 0.02109 Eigenvalues --- 0.02124 0.02163 0.02171 0.02196 0.02219 Eigenvalues --- 0.02229 0.02235 0.02255 0.02314 0.02430 Eigenvalues --- 0.02463 0.02535 0.02592 0.02630 0.02764 Eigenvalues --- 0.02803 0.03735 0.04284 0.05323 0.05626 Eigenvalues --- 0.05800 0.05910 0.06587 0.06732 0.07539 Eigenvalues --- 0.07783 0.08526 0.09202 0.10136 0.12487 Eigenvalues --- 0.13164 0.14416 0.15652 0.15897 0.15945 Eigenvalues --- 0.15998 0.16001 0.16020 0.16021 0.16111 Eigenvalues --- 0.16661 0.17631 0.19775 0.20522 0.21322 Eigenvalues --- 0.22010 0.22403 0.22914 0.23099 0.24001 Eigenvalues --- 0.24130 0.24300 0.24441 0.24695 0.24991 Eigenvalues --- 0.25198 0.25900 0.26241 0.27056 0.28127 Eigenvalues --- 0.29408 0.29876 0.30840 0.31793 0.32454 Eigenvalues --- 0.33187 0.34256 0.34451 0.35022 0.35124 Eigenvalues --- 0.35300 0.35364 0.35412 0.35473 0.35504 Eigenvalues --- 0.35538 0.35608 0.35729 0.35854 0.35937 Eigenvalues --- 0.36005 0.36192 0.36876 0.40394 0.42227 Eigenvalues --- 0.42759 0.44120 0.44242 0.46057 0.46515 Eigenvalues --- 0.46922 0.47930 0.48325 0.49474 0.49934 Eigenvalues --- 0.51143 0.51370 0.52003 0.53030 0.53589 Eigenvalues --- 0.54530 0.56534 0.57131 0.59131 0.60827 Eigenvalues --- 0.64933 0.67822 1.35795 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-5.87496579D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.49895176D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00020708 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 3.29530 -0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 0.00000 0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 -0.00000 0.00000 0.00000 0.00000 2.54103 R4 2.55793 -0.00000 0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 -0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 0.00000 0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 -0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96314 0.00000 0.00000 -0.00001 -0.00001 2.96313 R22 2.77290 0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 -0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 -0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98651 -0.00000 0.00000 0.00001 0.00001 2.98652 R26 2.54025 0.00000 0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 -0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 0.00000 0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 0.00000 0.00000 0.00000 0.00000 2.05727 R31 2.51989 -0.00000 0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57993 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64456 0.00000 0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 0.00000 0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 -0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64280 0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 0.00000 0.00000 0.00000 0.00000 2.70926 R45 2.61590 -0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55365 0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79617 -0.00000 0.00000 0.00000 0.00000 1.79617 A5 1.90787 -0.00000 0.00000 -0.00000 -0.00000 1.90787 A6 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99788 0.00000 0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 -0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 -0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 -0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 -0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93104 -0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88966 0.00000 0.00000 -0.00000 -0.00000 1.88966 A17 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A19 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A20 1.90505 -0.00000 0.00000 -0.00000 -0.00000 1.90505 A21 1.97114 0.00000 0.00000 0.00000 0.00000 1.97115 A22 2.00502 0.00000 0.00000 0.00000 0.00000 2.00502 A23 2.00656 -0.00000 0.00000 -0.00000 -0.00000 2.00656 A24 2.12703 -0.00000 0.00000 -0.00000 -0.00000 2.12703 A25 2.10828 0.00000 0.00000 -0.00001 -0.00001 2.10827 A26 2.03169 0.00000 0.00000 0.00001 0.00001 2.03169 A27 2.15129 -0.00000 0.00000 0.00001 0.00001 2.15130 A28 1.94695 0.00000 0.00000 -0.00000 -0.00000 1.94695 A29 2.08076 -0.00000 0.00000 -0.00001 -0.00001 2.08074 A30 2.10293 -0.00000 0.00000 -0.00000 -0.00000 2.10293 A31 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A32 2.08294 0.00000 0.00000 -0.00000 -0.00000 2.08293 A33 2.09989 0.00000 0.00000 0.00000 0.00000 2.09990 A34 2.10749 0.00000 0.00000 0.00000 0.00000 2.10749 A35 2.07241 -0.00000 0.00000 0.00000 0.00000 2.07241 A36 2.08697 0.00000 0.00000 -0.00000 -0.00000 2.08697 A37 2.03479 0.00000 0.00000 -0.00000 -0.00000 2.03478 A38 2.06154 0.00000 0.00000 0.00001 0.00001 2.06154 A39 2.17201 -0.00000 0.00000 -0.00000 -0.00000 2.17201 A40 2.12803 -0.00000 0.00000 0.00001 0.00001 2.12804 A41 2.05346 -0.00000 0.00000 0.00000 0.00000 2.05346 A42 2.11350 -0.00000 0.00000 0.00000 0.00000 2.11350 A43 2.10873 0.00000 0.00000 -0.00001 -0.00001 2.10872 A44 2.18929 -0.00000 0.00000 0.00000 0.00000 2.18930 A45 2.02629 0.00000 0.00000 0.00000 0.00000 2.02629 A46 2.14644 0.00000 0.00000 -0.00001 -0.00001 2.14643 A47 1.92981 -0.00000 0.00000 -0.00000 -0.00000 1.92981 A48 1.94080 0.00000 0.00000 0.00001 0.00001 1.94081 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19489 -0.00000 0.00000 -0.00000 -0.00000 2.19489 A51 2.09906 0.00000 0.00000 0.00000 0.00000 2.09906 A52 1.93382 -0.00000 0.00000 0.00000 0.00000 1.93382 A53 2.10020 0.00000 0.00000 -0.00000 -0.00000 2.10020 A54 2.24915 0.00000 0.00000 0.00000 0.00000 2.24915 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 A57 2.21202 -0.00000 0.00000 0.00000 0.00000 2.21202 A58 2.12018 -0.00000 0.00000 -0.00000 -0.00000 2.12018 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08867 A60 2.07434 -0.00000 0.00000 -0.00000 -0.00000 2.07434 A61 2.10873 -0.00000 0.00000 0.00000 0.00000 2.10873 A62 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A66 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A67 2.09400 0.00000 0.00000 -0.00000 -0.00000 2.09400 A68 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09528 -0.00000 0.00000 -0.00000 -0.00000 2.09528 A70 2.09017 -0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A72 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A73 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07645 0.00000 0.00000 0.00000 0.00000 2.07646 A75 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A76 3.14156 -0.00000 0.00000 -0.00001 -0.00001 3.14155 A77 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14183 D1 0.00920 -0.00000 0.00000 -0.00001 -0.00001 0.00919 D2 3.12517 -0.00000 0.00000 -0.00001 -0.00001 3.12515 D3 -0.00783 0.00000 0.00000 0.00000 0.00000 -0.00782 D4 3.14006 -0.00000 0.00000 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1.18539 D23 2.25195 -0.00000 0.00000 -0.00003 -0.00003 2.25192 D24 0.09526 -0.00000 0.00000 -0.00002 -0.00002 0.09524 D25 -1.97484 -0.00000 0.00000 -0.00002 -0.00002 -1.97486 D26 -0.00786 0.00000 0.00000 0.00001 0.00001 -0.00785 D27 -3.12538 -0.00000 0.00000 0.00001 0.00001 -3.12536 D28 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00162 D29 -3.14061 0.00000 0.00000 0.00001 0.00001 -3.14059 D30 1.15003 0.00000 0.00000 -0.00001 -0.00001 1.15001 D31 -1.34979 -0.00000 0.00000 -0.00002 -0.00002 -1.34980 D32 -2.65835 0.00000 0.00000 -0.00002 -0.00002 -2.65837 D33 -3.01849 -0.00000 0.00000 -0.00001 -0.00001 -3.01850 D34 0.76488 -0.00000 0.00000 -0.00002 -0.00002 0.76486 D35 -0.54368 0.00000 0.00000 -0.00002 -0.00002 -0.54370 D36 -0.92345 -0.00000 0.00000 -0.00001 -0.00001 -0.92346 D37 2.85992 -0.00000 0.00000 -0.00002 -0.00002 2.85991 D38 1.55136 0.00000 0.00000 -0.00002 -0.00002 1.55134 D39 -0.03814 -0.00000 0.00000 0.00002 0.00002 -0.03812 D40 -2.56368 -0.00000 0.00000 -0.00000 -0.00000 -2.56369 D41 2.45032 0.00000 0.00000 0.00003 0.00003 2.45035 D42 -0.07523 -0.00000 0.00000 0.00000 0.00000 -0.07523 D43 0.10053 0.00000 0.00000 -0.00002 -0.00002 0.10050 D44 2.67384 0.00000 0.00000 0.00000 0.00000 2.67384 D45 -2.36174 -0.00000 0.00000 -0.00001 -0.00001 -2.36175 D46 0.21157 0.00000 0.00000 0.00001 0.00001 0.21158 D47 -2.85263 -0.00000 0.00000 -0.00005 -0.00005 -2.85268 D48 0.30341 -0.00000 0.00000 -0.00004 -0.00004 0.30337 D49 -0.25728 -0.00000 0.00000 -0.00002 -0.00002 -0.25730 D50 2.89876 0.00000 0.00000 -0.00001 -0.00001 2.89874 D51 2.32186 -0.00000 0.00000 -0.00005 -0.00005 2.32181 D52 -0.80529 -0.00000 0.00000 -0.00004 -0.00004 -0.80534 D53 0.03046 0.00000 0.00000 0.00005 0.00005 0.03051 D54 3.04216 0.00000 0.00000 0.00005 0.00005 3.04221 D55 -2.52106 -0.00000 0.00000 0.00002 0.00002 -2.52104 D56 0.49064 0.00000 0.00000 0.00002 0.00002 0.49066 D57 1.19108 0.00000 0.00000 0.00006 0.00006 1.19114 D58 -2.08040 0.00000 0.00000 0.00005 0.00005 -2.08035 D59 -0.21496 0.00000 0.00000 0.00002 0.00002 -0.21494 D60 -2.56676 0.00000 0.00000 0.00002 0.00002 -2.56674 D61 2.31334 0.00000 0.00000 -0.00001 -0.00001 2.31332 D62 -0.03847 0.00000 0.00000 -0.00001 -0.00001 -0.03848 D63 3.13311 0.00000 0.00000 0.00001 0.00001 3.13312 D64 -0.20402 0.00000 0.00000 0.00001 0.00001 -0.20401 D65 -0.02306 0.00000 0.00000 0.00000 0.00000 -0.02306 D66 2.92299 -0.00000 0.00000 0.00000 0.00000 2.92299 D67 -2.84909 -0.00000 0.00000 0.00001 0.00001 -2.84908 D68 0.46852 -0.00000 0.00000 0.00001 0.00001 0.46853 D69 0.48412 0.00000 0.00000 0.00001 0.00001 0.48413 D70 -2.48146 0.00000 0.00000 0.00001 0.00001 -2.48145 D71 -0.25695 -0.00000 0.00000 -0.00001 -0.00001 -0.25696 D72 2.69625 -0.00000 0.00000 -0.00001 -0.00001 2.69624 D73 2.76717 0.00000 0.00000 -0.00001 -0.00001 2.76716 D74 -0.24004 0.00000 0.00000 -0.00000 -0.00000 -0.24004 D75 -0.09102 0.00000 0.00000 0.00011 0.00011 -0.09090 D76 3.02346 0.00000 0.00000 0.00010 0.00010 3.02357 D77 1.24800 0.00000 0.00000 0.00010 0.00010 1.24809 D78 -1.92071 0.00000 0.00000 0.00009 0.00009 -1.92062 D79 -2.68763 0.00000 0.00000 0.00009 0.00009 -2.68754 D80 0.42685 0.00000 0.00000 0.00008 0.00008 0.42693 D81 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D82 -3.13557 -0.00000 0.00000 -0.00002 -0.00002 -3.13559 D83 3.13995 0.00000 0.00000 0.00003 0.00003 3.13998 D84 -0.00095 -0.00000 0.00000 0.00001 0.00001 -0.00094 D85 3.14099 0.00000 0.00000 0.00024 0.00024 3.14123 D86 -0.00061 0.00000 0.00000 0.00024 0.00024 -0.00037 D87 -0.00132 0.00000 0.00000 0.00026 0.00026 -0.00106 D88 3.14026 0.00000 0.00000 0.00026 0.00026 3.14052 D89 -3.14151 0.00000 0.00000 0.00002 0.00002 -3.14150 D90 0.00022 0.00000 0.00000 0.00003 0.00003 0.00026 D91 0.00009 0.00000 0.00000 0.00001 0.00001 0.00010 D92 -3.14136 -0.00000 0.00000 0.00003 0.00003 -3.14133 D93 -3.14143 -0.00000 0.00000 -0.00001 -0.00001 -3.14144 D94 0.00010 -0.00000 0.00000 -0.00001 -0.00001 0.00009 D95 0.00015 -0.00000 0.00000 -0.00001 -0.00001 0.00014 D96 -3.14151 0.00000 0.00000 -0.00001 -0.00001 -3.14152 D97 -0.00022 0.00000 0.00000 -0.00001 -0.00001 -0.00023 D98 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14123 0.00000 0.00000 -0.00002 -0.00002 3.14121 D100 -0.00025 0.00000 0.00000 -0.00001 -0.00001 -0.00026 D101 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D103 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D104 0.00020 -0.00000 0.00000 -0.00001 -0.00001 0.00019 D105 0.00012 0.00000 0.00000 0.00001 0.00001 0.00013 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14158 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 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 0.001141 0.000006 NO RMS Displacement 0.000207 0.000004 NO Predicted change in Energy=-1.060048D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733345 5.276061 7.319223 2 9 0 -1.124142 7.878507 3.772053 3 9 0 3.834326 9.718479 3.961276 4 8 0 3.139126 5.677367 4.877573 5 1 0 3.376227 5.429688 3.957871 6 7 0 5.318307 7.406686 0.969432 7 7 0 4.494863 6.002041 2.518879 8 7 0 4.996955 7.113082 3.110019 9 7 0 2.017062 7.547492 8.471818 10 7 0 -0.448562 9.374340 15.437493 11 6 0 4.707905 6.228336 1.236975 12 6 0 5.478114 7.936468 2.169283 13 6 0 4.934118 7.259940 4.554872 14 6 0 3.530512 6.987202 5.059275 15 6 0 2.380910 8.044500 4.920605 16 6 0 1.044671 7.520301 4.566654 17 6 0 0.090968 8.347890 4.105639 18 6 0 0.283632 9.778399 4.193888 19 6 0 1.559113 10.217608 4.182700 20 6 0 2.589719 9.395858 4.384477 21 6 0 3.039785 7.615030 6.291409 22 6 0 2.290684 6.927808 7.363307 23 6 0 1.090293 5.482017 8.895669 24 6 0 1.333340 6.743612 9.357384 25 6 0 0.942632 7.293530 10.668616 26 6 0 0.246720 6.522401 11.606430 27 6 0 -0.113211 7.052131 12.832551 28 6 0 0.220897 8.374250 13.142719 29 6 0 0.915828 9.154867 12.215028 30 6 0 1.270631 8.614378 10.991016 31 6 0 -0.149604 8.927648 14.412334 32 1 0 4.412931 5.519273 0.476782 33 1 0 5.925035 8.892305 2.399060 34 1 0 0.837710 6.466738 4.695000 35 1 0 -0.579181 10.398672 4.430519 36 1 0 3.646906 8.420158 6.691247 37 1 0 0.580771 4.667152 9.387375 38 1 0 -0.020045 5.496105 11.383149 39 1 0 -0.652110 6.446658 13.551878 40 1 0 1.174605 10.179486 12.455699 41 1 0 1.808866 9.212673 10.267006 42 1 0 5.278897 8.256499 4.810820 43 1 0 5.595450 6.522365 5.015996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245986 0.000000 3 F 5.951891 5.292231 0.000000 4 O 2.845860 4.923682 4.201606 0.000000 5 H 3.744509 5.126848 4.313189 0.981536 0.000000 6 N 7.596799 7.041481 4.061738 4.797180 4.075655 7 N 5.585367 6.055146 4.040882 2.739867 1.910401 8 N 5.634110 6.204192 2.977321 2.938886 2.485845 9 N 2.562883 5.662555 5.325469 4.204164 5.167992 10 N 9.352162 11.780341 12.254188 11.749512 12.726783 11 C 6.837293 6.569815 4.512877 4.002323 3.132808 12 C 6.900938 6.794264 3.014771 4.231931 3.728394 13 C 4.671441 6.139865 2.757955 2.414678 2.476541 14 C 3.356364 4.910924 2.959354 1.379082 1.913830 15 C 3.719806 3.692170 2.415562 2.485973 2.958844 16 C 3.617668 2.337403 3.602866 2.807102 3.190210 17 C 4.739267 1.344654 3.988995 4.125390 4.396666 18 C 5.669254 2.401950 3.558809 5.043782 5.341455 19 C 5.855512 3.583279 2.339819 4.857271 5.126074 20 C 5.130189 4.058347 1.353598 3.791064 4.065845 21 C 2.869488 4.873897 3.238103 2.400696 3.214703 22 C 1.743800 5.045986 4.663099 2.909009 3.875534 23 C 1.714968 6.074400 7.058722 4.514529 5.441514 24 C 2.543189 6.206700 6.650018 4.946357 5.920686 25 C 3.989216 7.223319 7.696148 6.400996 7.377696 26 C 4.705695 8.068194 9.029630 7.372762 8.335964 27 C 6.079555 9.154098 10.069359 8.703411 9.673079 28 C 6.767525 9.479678 9.958048 9.170708 10.148300 29 C 6.299395 8.779203 8.772669 8.418689 9.386755 30 C 4.984027 7.641327 7.563650 7.035019 8.002556 31 C 8.197061 10.736201 11.212570 10.596780 11.574238 32 H 7.352436 6.861776 5.487241 4.584161 3.633285 33 H 7.406449 7.252848 2.737544 4.923428 4.573405 34 H 3.017684 2.587236 4.482396 2.439867 2.839525 35 H 6.319298 2.661163 4.490199 6.026307 6.368630 36 H 3.733821 5.619429 3.028779 3.327185 4.060483 37 H 2.444679 6.689647 8.095930 5.282427 6.154312 38 H 4.431511 8.051314 9.368501 7.234344 8.165404 39 H 6.775447 9.895352 11.082083 9.497834 10.454984 40 H 7.123142 9.272781 8.913017 9.030859 9.981022 41 H 4.918541 7.250307 6.642331 6.581335 7.521488 42 H 5.267451 6.497756 2.223937 3.351865 3.512625 43 H 4.666260 6.967025 3.798570 2.601291 2.690450 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354974 0.000000 9 N 8.197794 6.630640 6.149582 0.000000 10 N 15.698829 14.237290 13.665049 7.611656 0.000000 11 C 1.353764 1.319043 2.091559 7.830949 15.431825 12 C 1.321306 2.197955 1.339576 7.200842 14.602684 13 C 3.608949 2.433212 1.453656 4.892276 12.323773 14 C 4.483189 2.890350 2.442519 3.774905 11.368328 15 C 4.964562 3.795882 3.315035 3.604235 10.971751 16 C 5.587207 4.289793 4.231804 4.024498 11.128447 17 C 6.168204 5.235944 5.156038 4.838800 11.391031 18 C 6.431958 5.899237 5.522147 5.126637 11.274663 19 C 5.688402 5.399809 4.754733 5.073043 11.463517 20 C 4.802554 4.316019 3.553884 4.522250 11.463018 21 C 5.792971 4.353271 3.768781 2.409295 9.945581 22 C 7.090660 5.402215 5.044669 1.299105 8.870258 23 C 9.187256 7.247411 7.169109 2.303202 7.766191 24 C 9.310068 7.570357 7.251768 1.377653 6.860294 25 C 10.641124 8.983569 8.579189 2.458622 5.385850 26 C 11.817304 10.044953 9.752058 3.743090 4.826388 27 C 13.052230 11.344993 10.983858 4.878468 3.505829 28 C 13.232864 11.694449 11.182860 5.072185 2.591205 29 C 12.202516 10.805791 10.184580 4.219952 3.506281 30 C 10.875400 9.433826 8.845874 2.835800 4.827456 31 C 14.591880 13.099027 12.550778 6.472171 1.157524 32 H 2.150520 2.099985 3.132930 8.589205 16.196250 33 H 2.149190 3.226976 2.128950 7.345690 14.520876 34 H 5.902466 4.280913 4.497693 4.101616 11.203116 35 H 7.464011 6.980734 6.605461 5.585857 11.055306 36 H 6.046476 4.896424 4.044289 2.566782 9.704646 37 H 10.040471 8.017374 8.055461 3.346272 7.734409 38 H 11.857226 9.960705 9.809667 4.102906 5.626903 39 H 13.960139 12.182614 11.890688 5.843229 3.488309 40 H 12.521702 11.278987 10.552485 4.848550 3.489130 41 H 10.100626 8.806600 8.111391 2.457412 5.644116 42 H 3.934462 3.309121 2.068723 4.954308 12.123512 43 H 4.151326 2.778061 2.083240 5.079217 12.380285 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070886 3.611968 1.516218 0.000000 15 C 4.720434 4.144167 2.695953 1.568022 0.000000 16 C 5.116173 5.057273 3.898169 2.589648 1.478378 17 C 5.834197 5.739346 4.984129 3.819864 2.449500 18 C 6.396911 5.871489 5.300940 4.368284 2.816576 19 C 5.874222 4.961454 4.502996 3.884627 2.437674 20 C 4.942335 3.921700 3.176064 2.672464 1.468742 21 C 5.500260 4.800073 2.594253 1.467357 1.580400 22 C 6.623003 6.176973 3.871093 2.617111 2.687365 23 C 8.502924 8.397713 6.064529 4.789381 4.902361 24 C 8.808759 8.382771 6.024642 4.833285 4.740750 25 C 10.211160 9.655187 7.301436 6.185117 5.972623 26 C 11.292221 10.882409 8.499420 7.339249 7.181351 27 C 12.584880 12.072708 9.697355 8.585148 8.354898 28 C 12.902905 12.175644 9.859374 8.844181 8.507500 29 C 11.977566 11.100268 8.855247 7.920868 7.522499 30 C 10.613640 9.797216 7.528584 6.552886 6.197367 31 C 14.299362 13.510957 11.215838 10.236616 9.862878 32 H 1.080589 3.137197 4.464568 4.892107 5.500313 33 H 3.150964 1.079889 2.879940 4.054614 4.431455 34 H 5.195497 5.483859 4.174848 2.766724 2.218490 35 H 7.452764 6.918559 6.345357 5.378014 3.813718 36 H 5.973181 4.902595 2.750840 2.174912 2.208854 37 H 9.268202 9.315217 7.001948 5.728531 5.882093 38 H 11.217599 11.003656 8.618596 7.404135 7.350059 39 H 13.432583 13.013941 10.621369 9.482132 9.287151 40 H 12.407884 11.373728 9.223923 8.393335 7.924076 41 H 9.942443 8.981381 6.797709 5.919228 5.502351 42 H 4.148716 2.668300 1.085132 2.174786 2.907805 43 H 3.892967 3.180759 1.092709 2.117053 3.557986 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411875 1.446120 0.000000 19 C 2.772641 2.378494 1.349030 0.000000 20 C 2.436817 2.723921 2.345357 1.333468 0.000000 21 C 2.638984 3.743020 4.083643 3.662302 2.647697 22 C 3.118471 4.179447 4.711618 4.634031 3.879964 23 C 4.785087 5.670650 6.419996 6.697589 6.157701 24 C 4.861858 5.630099 6.080585 6.236744 5.774314 25 C 6.107027 6.701468 6.966417 7.141246 6.828110 26 C 7.154787 7.721304 8.096214 8.395755 8.118067 27 C 8.359721 8.824946 9.067333 9.361455 9.174359 28 C 8.657755 9.038052 9.058541 9.245038 9.130269 29 C 7.822150 8.191080 8.070140 8.127824 8.011088 30 C 6.520773 6.990782 6.966352 7.000481 6.782113 31 C 10.017201 10.325790 10.262948 10.451273 10.405817 32 H 5.663598 6.312610 7.000581 6.629665 5.798456 33 H 5.513512 6.102880 5.985984 4.898886 3.914049 34 H 1.081343 2.108010 3.394881 3.853817 3.427201 35 H 3.307634 2.181823 1.088659 2.160208 3.324106 36 H 3.477825 4.397190 4.403775 3.725924 2.718606 37 H 5.620945 6.456352 7.292836 7.671595 7.171160 38 H 7.189965 7.817106 8.373514 8.754016 8.426170 39 H 9.206847 9.664278 9.977379 10.338814 10.161126 40 H 8.326174 8.616990 8.319389 8.282017 8.231723 41 H 5.995175 6.454569 6.287221 6.171795 5.936956 42 H 4.304681 5.236434 5.258275 4.251738 2.951540 43 H 4.680532 5.870317 6.284348 5.535451 4.205971 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890043 2.424744 0.000000 24 C 3.615456 2.219634 1.365238 0.000000 25 C 4.864294 3.588324 2.539040 1.474583 0.000000 26 C 6.102827 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975517 4.405987 3.776835 2.419854 28 C 7.447348 6.306966 5.211363 4.269108 2.794646 29 C 6.478546 5.512642 4.953626 3.762260 2.420059 30 C 5.120049 4.128595 3.772888 2.484442 1.398630 31 C 8.822958 7.722897 6.621428 5.702776 4.228326 32 H 6.331478 7.342488 9.050909 9.478817 10.911665 33 H 5.010637 6.458444 8.786963 8.609228 9.786010 34 H 2.952327 3.073041 4.321932 4.696821 6.031474 35 H 4.930364 5.374408 6.848227 6.425823 7.132439 36 H 1.084756 2.125585 4.475313 3.907900 4.939824 37 H 4.931708 3.482991 1.079534 2.208834 2.944551 38 H 6.306997 4.852666 2.724079 2.737087 2.160564 39 H 8.228584 6.869494 5.064265 4.650159 3.401998 40 H 6.932085 6.144225 5.894670 4.629254 3.402385 41 H 4.457914 3.726154 4.039147 2.673911 2.143540 42 H 2.759937 4.148497 6.475195 6.207052 7.351482 43 H 3.058107 4.073786 6.035779 6.087872 7.361761 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783518 2.421107 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384277 0.000000 31 C 3.716904 2.452469 1.433681 2.452534 3.717610 32 H 11.926133 13.247665 13.643680 12.776294 11.401878 33 H 11.074086 12.194441 12.175048 11.023354 9.775603 34 H 6.936875 8.213810 8.682340 7.986424 6.666302 35 H 8.197640 9.055971 8.980025 8.023758 7.045966 36 H 6.270708 7.329775 7.304871 6.205703 4.916545 37 H 2.911657 4.247231 5.289111 5.314835 4.316036 38 H 1.083652 2.128535 3.381991 3.867094 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867363 3.403063 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143746 1.082517 42 H 8.631931 9.740304 9.747707 8.640934 7.374896 43 H 8.487800 9.693710 9.917607 8.980813 7.666905 31 32 33 34 35 31 C 0.000000 32 H 15.054346 0.000000 33 H 13.461844 4.166408 0.000000 34 H 10.072608 5.610103 6.085688 0.000000 35 H 10.098766 8.022577 6.978595 4.187796 0.000000 36 H 8.618945 6.900833 4.882178 3.961368 5.185096 37 H 6.628385 9.737054 9.759592 5.032188 7.665914 38 H 4.579108 11.772877 11.295663 6.812430 8.525659 39 H 2.673613 14.052502 13.176698 8.981328 9.940972 40 H 2.673770 13.255142 11.196402 8.609672 8.217502 41 H 4.593537 10.782896 8.885385 6.287333 6.416693 42 H 11.050255 5.198671 2.576495 4.789656 6.249049 43 H 11.273074 4.796771 3.545926 4.768881 7.314000 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634046 2.243046 0.000000 39 H 8.333337 4.693583 2.450805 0.000000 40 H 6.514324 6.336646 4.950920 4.297965 0.000000 41 H 4.097869 4.789961 4.289937 4.949507 2.475357 42 H 2.495232 7.476675 8.882233 10.717204 8.887479 43 H 3.194512 6.906358 8.551469 10.578233 9.395083 41 42 43 41 H 0.000000 42 H 6.536464 0.000000 43 H 7.010641 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202217 0.0637660 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4170231220 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000127 0.000115 -0.000069 Rot= 1.000000 -0.000002 0.000002 0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3426 1148. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2091 367. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 A.U. after 5 cycles NFock= 5 Conv=0.56D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000911 0.000000039 -0.000000447 2 9 0.000000885 0.000002124 -0.000000435 3 9 0.000001458 -0.000000395 0.000000661 4 8 -0.000000030 0.000000083 -0.000000583 5 1 -0.000000665 0.000000030 -0.000000147 6 7 0.000000969 -0.000000155 0.000000758 7 7 -0.000000296 0.000000048 0.000000561 8 7 0.000000716 -0.000001056 0.000000537 9 7 0.000000037 -0.000000052 0.000000348 10 7 -0.000001269 0.000000784 0.000002669 11 6 0.000000717 0.000000474 -0.000000104 12 6 0.000000524 -0.000000070 -0.000000168 13 6 0.000000371 -0.000000402 -0.000000112 14 6 0.000000719 -0.000000821 0.000000689 15 6 0.000000245 0.000000901 0.000000959 16 6 0.000000578 0.000000813 -0.000000397 17 6 0.000000303 0.000000955 -0.000000185 18 6 0.000001348 0.000001794 -0.000000092 19 6 0.000001516 0.000000943 0.000000452 20 6 0.000001178 -0.000000296 0.000000667 21 6 -0.000000242 0.000000484 -0.000001517 22 6 -0.000000617 -0.000000464 0.000000128 23 6 -0.000001420 -0.000000051 -0.000000513 24 6 -0.000000727 -0.000000211 -0.000000458 25 6 -0.000000701 -0.000000356 -0.000000366 26 6 -0.000001322 -0.000000272 -0.000000421 27 6 -0.000001372 -0.000000561 -0.000000316 28 6 -0.000000424 0.000000095 -0.000000118 29 6 -0.000000133 -0.000000447 0.000000077 30 6 -0.000000163 -0.000000123 0.000000141 31 6 -0.000000179 -0.000002233 -0.000003110 32 1 0.000000078 0.000000195 0.000000167 33 1 0.000001411 -0.000000777 0.000001015 34 1 -0.000000171 0.000000987 -0.000000324 35 1 0.000001411 0.000001263 -0.000000010 36 1 0.000000317 -0.000000714 0.000000635 37 1 -0.000001524 0.000000307 -0.000000839 38 1 -0.000001519 0.000000197 -0.000000711 39 1 -0.000001497 -0.000000063 -0.000000709 40 1 0.000000168 -0.000000712 0.000000335 41 1 0.000000081 -0.000000603 0.000000297 42 1 0.000000616 -0.000000768 0.000000609 43 1 -0.000000462 -0.000000913 0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003110 RMS 0.000000831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003117 RMS 0.000000260 Search for a local minimum. Step number 99 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 99 DE= 9.19D-11 DEPred=-1.06D-10 R=-8.67D-01 Trust test=-8.67D-01 RLast= 5.91D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00051 0.00151 0.00207 0.00344 0.00862 Eigenvalues --- 0.01171 0.01479 0.01551 0.01587 0.01825 Eigenvalues --- 0.01870 0.01970 0.02004 0.02026 0.02111 Eigenvalues --- 0.02126 0.02142 0.02171 0.02189 0.02217 Eigenvalues --- 0.02226 0.02235 0.02256 0.02304 0.02435 Eigenvalues --- 0.02452 0.02536 0.02590 0.02622 0.02745 Eigenvalues --- 0.02811 0.03742 0.04140 0.05313 0.05575 Eigenvalues --- 0.05793 0.05908 0.06567 0.06740 0.07512 Eigenvalues --- 0.07615 0.08485 0.09189 0.10138 0.12431 Eigenvalues --- 0.13054 0.14343 0.15633 0.15896 0.15954 Eigenvalues --- 0.15995 0.15998 0.16010 0.16023 0.16120 Eigenvalues --- 0.16619 0.17787 0.19764 0.20419 0.21356 Eigenvalues --- 0.22002 0.22387 0.22903 0.23143 0.23970 Eigenvalues --- 0.24175 0.24289 0.24440 0.24706 0.24992 Eigenvalues --- 0.25204 0.25881 0.26250 0.27044 0.28233 Eigenvalues --- 0.29371 0.29850 0.30842 0.31934 0.32303 Eigenvalues --- 0.33153 0.34261 0.34462 0.35026 0.35082 Eigenvalues --- 0.35277 0.35361 0.35399 0.35471 0.35498 Eigenvalues --- 0.35540 0.35603 0.35733 0.35859 0.35956 Eigenvalues --- 0.36005 0.36192 0.36919 0.40411 0.42237 Eigenvalues --- 0.42759 0.43700 0.44148 0.46047 0.46438 Eigenvalues --- 0.46928 0.48155 0.48350 0.49538 0.49839 Eigenvalues --- 0.50912 0.51504 0.51999 0.53098 0.53968 Eigenvalues --- 0.54372 0.56528 0.57376 0.59110 0.60825 Eigenvalues --- 0.64961 0.67976 1.30778 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-4.36789837D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39925 0.60075 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012328 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 3.29530 0.00000 -0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 -0.00000 -0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 -0.00000 -0.00000 0.00000 -0.00000 1.85483 R6 2.60609 -0.00000 -0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 -0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 0.00000 -0.00000 0.00000 0.00000 2.60339 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 0.00000 2.04069 R18 2.86524 0.00000 -0.00000 0.00000 0.00000 2.86524 R19 2.05060 0.00000 -0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96313 -0.00000 0.00001 0.00001 0.00001 2.96314 R22 2.77290 -0.00000 -0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 0.00000 -0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 -0.00000 -0.00000 -0.00000 -0.00000 2.77552 R25 2.98652 -0.00000 -0.00001 -0.00000 -0.00001 2.98652 R26 2.54025 0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 0.00000 -0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 -0.00000 -0.00000 0.00000 -0.00000 2.05727 R31 2.51989 0.00000 0.00000 0.00000 0.00000 2.51989 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 -0.00000 0.00000 -0.00000 0.00000 2.04989 R34 2.57993 -0.00000 -0.00000 0.00000 -0.00000 2.57993 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 -0.00000 0.00000 -0.00000 2.78656 R37 2.64456 0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 -0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 0.00000 0.00000 -0.00000 0.00000 2.64082 R44 2.70926 -0.00000 -0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 -0.00000 -0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 0.00000 -0.00000 0.00000 -0.00000 1.86980 A3 1.79679 -0.00000 -0.00000 0.00000 -0.00000 1.79679 A4 1.79617 -0.00000 -0.00000 -0.00000 -0.00000 1.79617 A5 1.90787 0.00000 0.00000 -0.00000 0.00000 1.90787 A6 2.09492 -0.00000 0.00000 -0.00000 0.00000 2.09492 A7 2.28028 0.00000 -0.00000 0.00000 -0.00000 2.28028 A8 1.95486 -0.00000 -0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 0.00000 0.00000 0.00000 0.00000 1.99788 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 -0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 -0.00000 -0.00000 -0.00000 -0.00000 1.93104 A16 1.88966 0.00000 0.00000 0.00000 0.00000 1.88966 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90191 A18 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A19 1.87388 -0.00000 -0.00000 -0.00000 -0.00000 1.87388 A20 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A21 1.97115 -0.00000 -0.00000 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0.00000 -0.00002 0.00024 D91 0.00010 0.00000 -0.00001 0.00000 -0.00001 0.00010 D92 -3.14133 0.00000 -0.00002 0.00000 -0.00002 -3.14134 D93 -3.14144 0.00000 0.00001 -0.00000 0.00001 -3.14144 D94 0.00009 0.00000 0.00001 -0.00000 0.00001 0.00009 D95 0.00014 0.00000 0.00001 -0.00000 0.00001 0.00015 D96 -3.14152 -0.00000 0.00001 -0.00000 0.00001 -3.14151 D97 -0.00023 -0.00000 0.00000 -0.00000 0.00000 -0.00023 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14121 -0.00000 0.00001 -0.00000 0.00001 3.14122 D100 -0.00026 -0.00000 0.00001 -0.00000 0.00001 -0.00025 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14128 0.00000 0.00000 -0.00000 0.00000 -3.14128 D103 3.14158 -0.00000 0.00001 -0.00000 0.00001 3.14159 D104 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00020 D105 0.00013 0.00000 -0.00000 0.00000 -0.00000 0.00013 D106 3.14158 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14152 0.00000 -0.00000 0.00000 -0.00000 3.14152 D108 -0.00022 0.00000 -0.00000 0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 -0.00000 0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000666 0.000006 NO RMS Displacement 0.000123 0.000004 NO Predicted change in Energy=-1.727536D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733283 5.276095 7.319215 2 9 0 -1.124126 7.878351 3.771884 3 9 0 3.834277 9.718495 3.961299 4 8 0 3.139157 5.677378 4.877606 5 1 0 3.376262 5.429698 3.957906 6 7 0 5.318338 7.406720 0.969471 7 7 0 4.494886 6.002080 2.518917 8 7 0 4.996967 7.113125 3.110056 9 7 0 2.017038 7.547512 8.471827 10 7 0 -0.448414 9.374301 15.437578 11 6 0 4.707940 6.228369 1.237013 12 6 0 5.478129 7.936510 2.169320 13 6 0 4.934109 7.259994 4.554906 14 6 0 3.530504 6.987226 5.059294 15 6 0 2.380868 8.044492 4.920587 16 6 0 1.044660 7.520242 4.566601 17 6 0 0.090954 8.347785 4.105509 18 6 0 0.283569 9.778302 4.193710 19 6 0 1.559036 10.217557 4.182576 20 6 0 2.589656 9.395842 4.384434 21 6 0 3.039732 7.615063 6.291405 22 6 0 2.290640 6.927835 7.363307 23 6 0 1.090245 5.482045 8.895667 24 6 0 1.333313 6.743632 9.357391 25 6 0 0.942632 7.293540 10.668636 26 6 0 0.246575 6.522463 11.606385 27 6 0 -0.113320 7.052179 12.832523 28 6 0 0.220970 8.374234 13.142771 29 6 0 0.916042 9.154801 12.215144 30 6 0 1.270808 8.614325 10.991114 31 6 0 -0.149492 8.927616 14.412403 32 1 0 4.412976 5.519299 0.476824 33 1 0 5.925046 8.892349 2.399098 34 1 0 0.837722 6.466678 4.694979 35 1 0 -0.579280 10.398553 4.430265 36 1 0 3.646823 8.420214 6.691241 37 1 0 0.580728 4.667178 9.387376 38 1 0 -0.020341 5.496221 11.383036 39 1 0 -0.652332 6.446748 13.551799 40 1 0 1.174958 10.179370 12.455878 41 1 0 1.809150 9.212581 10.267153 42 1 0 5.278863 8.256562 4.810851 43 1 0 5.595450 6.522437 5.016046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245959 0.000000 3 F 5.951865 5.292237 0.000000 4 O 2.845867 4.923666 4.201600 0.000000 5 H 3.744512 5.126792 4.313185 0.981536 0.000000 6 N 7.596804 7.041399 4.061745 4.797184 4.075662 7 N 5.585370 6.055049 4.040867 2.739862 1.910400 8 N 5.634122 6.204141 2.977316 2.938888 2.485852 9 N 2.562883 5.662670 5.325447 4.204162 5.167989 10 N 9.352162 11.780614 12.254179 11.749507 12.726779 11 C 6.837293 6.569704 4.512870 4.002323 3.132810 12 C 6.900949 6.794216 3.014782 4.231936 3.728403 13 C 4.671460 6.139845 2.757939 2.414676 2.476546 14 C 3.356369 4.910918 2.959342 1.379081 1.913828 15 C 3.719785 3.692168 2.415558 2.485976 2.958836 16 C 3.617635 2.337403 3.602870 2.807096 3.190180 17 C 4.739244 1.344653 3.988999 4.125379 4.396620 18 C 5.669244 2.401948 3.558809 5.043776 5.341415 19 C 5.855503 3.583282 2.339818 4.857271 5.126049 20 C 5.130168 4.058346 1.353599 3.791061 4.065830 21 C 2.869490 4.873912 3.238074 2.400695 3.214699 22 C 1.743800 5.046032 4.663074 2.909009 3.875532 23 C 1.714968 6.074445 7.058698 4.514533 5.441517 24 C 2.543188 6.206809 6.649996 4.946357 5.920685 25 C 3.989215 7.223481 7.696129 6.400995 7.377694 26 C 4.705695 8.068250 9.029594 7.372765 8.335965 27 C 6.079554 9.154205 10.069328 8.703412 9.673078 28 C 6.767523 9.479911 9.958035 9.170704 10.148296 29 C 6.299394 8.779536 8.772674 8.418680 9.386749 30 C 4.984026 7.641640 7.563655 7.035010 8.002550 31 C 8.197059 10.736458 11.212559 10.596774 11.574234 32 H 7.352429 6.861636 5.487232 4.584156 3.633282 33 H 7.406464 7.252831 2.737572 4.923436 4.573416 34 H 3.017637 2.587233 4.482404 2.439867 2.839506 35 H 6.319301 2.661154 4.490200 6.026308 6.368591 36 H 3.733828 5.619450 3.028739 3.327183 4.060482 37 H 2.444679 6.689687 8.095906 5.282432 6.154315 38 H 4.431511 8.051243 9.368450 7.234352 8.165408 39 H 6.775448 9.895394 11.082043 9.497838 10.454986 40 H 7.123141 9.273199 8.913038 9.030848 9.981014 41 H 4.918538 7.250710 6.642355 6.581321 7.521478 42 H 5.267467 6.497751 2.223919 3.351864 3.512630 43 H 4.666293 6.967004 3.798553 2.601282 2.690452 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197789 6.630628 6.149573 0.000000 10 N 15.698819 14.237271 13.665024 7.611656 0.000000 11 C 1.353764 1.319044 2.091559 7.830940 15.431815 12 C 1.321305 2.197955 1.339576 7.200838 14.602666 13 C 3.608948 2.433211 1.453655 4.892263 12.323733 14 C 4.483189 2.890339 2.442518 3.774901 11.368320 15 C 4.964555 3.795858 3.315032 3.604257 10.971797 16 C 5.587177 4.289741 4.231784 4.024557 11.128565 17 C 6.168134 5.235859 5.155994 4.838902 11.391244 18 C 6.431875 5.899150 5.522100 5.126756 11.274910 19 C 5.688339 5.399743 4.754699 5.073124 11.463682 20 C 4.802529 4.315979 3.553868 4.522278 11.463085 21 C 5.792964 4.353258 3.768779 2.409296 9.945580 22 C 7.090658 5.402207 5.044669 1.299105 8.870257 23 C 9.187259 7.247410 7.169114 2.303202 7.766191 24 C 9.310065 7.570348 7.251764 1.377653 6.860295 25 C 10.641119 8.983557 8.579179 2.458622 5.385850 26 C 11.817302 10.044950 9.752062 3.743090 4.826389 27 C 13.052226 11.344987 10.983856 4.878467 3.505831 28 C 13.232856 11.694432 11.182840 5.072184 2.591206 29 C 12.202506 10.805766 10.184548 4.219952 3.506280 30 C 10.875392 9.433802 8.845843 2.835799 4.827455 31 C 14.591872 13.099008 12.550756 6.472170 1.157525 32 H 2.150521 2.099984 3.132929 8.589194 16.196244 33 H 2.149191 3.226975 2.128950 7.345689 14.520855 34 H 5.902458 4.280881 4.497688 4.101655 11.203207 35 H 7.463917 6.980643 6.605415 5.586012 11.055639 36 H 6.046469 4.896414 4.044287 2.566767 9.704620 37 H 10.040476 8.017376 8.055468 3.346273 7.734409 38 H 11.857227 9.960711 9.809686 4.102906 5.626905 39 H 13.960137 12.182613 11.890695 5.843229 3.488311 40 H 12.521690 11.278956 10.552440 4.848550 3.489127 41 H 10.100615 8.806568 8.111345 2.457410 5.644116 42 H 3.934462 3.309120 2.068724 4.954291 12.123464 43 H 4.151328 2.778069 2.083241 5.079196 12.380216 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070878 3.611971 1.516218 0.000000 15 C 4.720411 4.144172 2.695960 1.568029 0.000000 16 C 5.116122 5.057261 3.898163 2.589647 1.478376 17 C 5.834102 5.739306 4.984114 3.819860 2.449499 18 C 6.396807 5.871440 5.300930 4.368287 2.816578 19 C 5.874143 4.961418 4.502991 3.884632 2.437680 20 C 4.942294 3.921691 3.176061 2.672464 1.468741 21 C 5.500247 4.800073 2.594256 1.467356 1.580396 22 C 6.622995 6.176975 3.871094 2.617110 2.687368 23 C 8.502923 8.397719 6.064536 4.789383 4.902357 24 C 8.808754 8.382770 6.024635 4.833283 4.740763 25 C 10.211153 9.655182 7.301418 6.185114 5.972647 26 C 11.292216 10.882412 8.499428 7.339250 7.181342 27 C 12.584873 12.072706 9.697353 8.585147 8.354901 28 C 12.902895 12.175630 9.859342 8.844174 8.507538 29 C 11.977556 11.100246 8.855190 7.920857 7.522570 30 C 10.613630 9.797196 7.528530 6.552875 6.197438 31 C 14.299353 13.510940 11.215802 10.236608 9.862921 32 H 1.080589 3.137197 4.464567 4.892096 5.500282 33 H 3.150964 1.079889 2.879939 4.054623 4.431475 34 H 5.195470 5.483862 4.174848 2.766726 2.218489 35 H 7.452650 6.918507 6.345356 5.378025 3.813725 36 H 5.973170 4.902594 2.750844 2.174911 2.208852 37 H 9.268204 9.315225 7.001956 5.728533 5.882087 38 H 11.217595 11.003670 8.618632 7.404141 7.350015 39 H 13.432578 13.013945 10.621382 9.482134 9.287136 40 H 12.407872 11.373697 9.223845 8.393321 7.924174 41 H 9.942430 8.981351 6.797626 5.919211 5.502459 42 H 4.148715 2.668301 1.085132 2.174787 2.907816 43 H 3.892973 3.180758 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411875 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638987 3.743036 4.083670 3.662321 2.647693 22 C 3.118490 4.179489 4.711671 4.634066 3.879968 23 C 4.785096 5.670685 6.420043 6.697617 6.157700 24 C 4.861904 5.630189 6.080690 6.236812 5.774332 25 C 6.107097 6.701599 6.966569 7.141345 6.828145 26 C 7.154793 7.721345 8.096272 8.395786 8.118061 27 C 8.359753 8.825027 9.067434 9.361516 9.174368 28 C 8.657856 9.038237 9.058754 9.245181 9.130325 29 C 7.822310 8.191351 8.070451 8.128040 8.011186 30 C 6.520931 6.991042 6.966649 7.000688 6.782209 31 C 10.017312 10.325992 10.263182 10.451430 10.405880 32 H 5.663533 6.312492 7.000454 6.629570 5.798405 33 H 5.513521 6.102869 5.985967 4.898878 3.914063 34 H 1.081343 2.108009 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160209 3.324107 36 H 3.477830 4.397211 4.403811 3.725950 2.718605 37 H 5.620950 6.456382 7.292877 7.671619 7.171156 38 H 7.189901 7.817045 8.373469 8.753974 8.426123 39 H 9.206843 9.664306 9.977424 10.338834 10.161113 40 H 8.326382 8.617333 8.319787 8.282300 8.231858 41 H 5.995394 6.454915 6.287619 6.172083 5.937100 42 H 4.304684 5.236433 5.258281 4.251746 2.951546 43 H 4.680524 5.870302 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365238 0.000000 25 C 4.864294 3.588324 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975517 4.405987 3.776835 2.419854 28 C 7.447347 6.306965 5.211362 4.269107 2.794645 29 C 6.478544 5.512641 4.953626 3.762260 2.420059 30 C 5.120047 4.128594 3.772888 2.484442 1.398630 31 C 8.822956 7.722896 6.621426 5.702775 4.228325 32 H 6.331460 7.342475 9.050904 9.478808 10.911657 33 H 5.010644 6.458451 8.786972 8.609230 9.786005 34 H 2.952323 3.073046 4.321927 4.696850 6.031524 35 H 4.930406 5.374483 6.848298 6.425965 7.132643 36 H 1.084756 2.125582 4.475312 3.907891 4.939809 37 H 4.931710 3.482991 1.079534 2.208833 2.944551 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869495 5.064265 4.650159 3.401998 40 H 6.932083 6.144225 5.894670 4.629254 3.402385 41 H 4.457910 3.726152 4.039145 2.673910 2.143539 42 H 2.759940 4.148497 6.475198 6.207040 7.351460 43 H 3.058115 4.073788 6.035789 6.087858 7.361732 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421107 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384276 0.000000 31 C 3.716904 2.452468 1.433680 2.452534 3.717610 32 H 11.926121 13.247655 13.643673 12.776290 11.401873 33 H 11.074093 12.194443 12.175033 11.023328 9.775581 34 H 6.936865 8.213824 8.682416 7.986552 6.666429 35 H 8.197732 9.056118 8.980314 8.024167 7.046350 36 H 6.270709 7.329770 7.304849 6.205665 4.916507 37 H 2.911656 4.247230 5.289110 5.314834 4.316035 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631935 9.740297 9.747668 8.640868 7.374833 43 H 8.487817 9.693708 9.917553 8.980713 7.666809 31 32 33 34 35 31 C 0.000000 32 H 15.054339 0.000000 33 H 13.461826 4.166409 0.000000 34 H 10.072693 5.610063 6.085706 0.000000 35 H 10.099083 8.022434 6.978577 4.187793 0.000000 36 H 8.618921 6.900818 4.882182 3.961366 5.185151 37 H 6.628383 9.737052 9.759602 5.032180 7.665979 38 H 4.579107 11.772862 11.295682 6.812353 8.525626 39 H 2.673612 14.052490 13.176706 8.981309 9.941051 40 H 2.673770 13.255141 11.196364 8.609841 8.218020 41 H 4.593537 10.782893 8.885349 6.287509 6.417195 42 H 11.050211 5.198670 2.576496 4.789661 6.249065 43 H 11.273011 4.796777 3.545918 4.768875 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634060 2.243046 0.000000 39 H 8.333340 4.693583 2.450805 0.000000 40 H 6.514275 6.336645 4.950920 4.297965 0.000000 41 H 4.097808 4.789959 4.289937 4.949507 2.475358 42 H 2.495236 7.476679 8.882266 10.717214 8.887388 43 H 3.194524 6.906370 8.551537 10.578260 9.394946 41 42 43 41 H 0.000000 42 H 6.536368 0.000000 43 H 7.010496 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202198 0.0637654 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4156472237 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000077 -0.000066 0.000040 Rot= 1.000000 0.000001 -0.000001 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2328 1822. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2225 2132. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001009 0.000000066 -0.000000517 2 9 0.000000620 0.000001931 -0.000000495 3 9 0.000001494 -0.000000063 0.000000633 4 8 -0.000000401 -0.000000074 -0.000000226 5 1 -0.000000426 0.000000068 -0.000000223 6 7 0.000000900 -0.000000106 0.000000542 7 7 0.000000016 -0.000000097 0.000000092 8 7 0.000000468 -0.000000468 0.000000383 9 7 -0.000000273 -0.000000248 0.000000031 10 7 -0.000000646 -0.000000538 -0.000000011 11 6 0.000000377 0.000000072 0.000000146 12 6 0.000000882 -0.000000386 0.000000492 13 6 0.000000280 -0.000000664 0.000000318 14 6 0.000000076 -0.000000105 0.000000137 15 6 0.000000444 0.000000083 0.000000248 16 6 0.000000310 0.000000933 -0.000000242 17 6 0.000000845 0.000001180 -0.000000142 18 6 0.000001359 0.000001467 0.000000063 19 6 0.000001380 0.000000728 0.000000434 20 6 0.000001046 0.000000314 0.000000457 21 6 0.000000036 -0.000000085 -0.000000027 22 6 -0.000000350 -0.000000173 -0.000000048 23 6 -0.000001180 0.000000081 -0.000000586 24 6 -0.000000697 -0.000000100 -0.000000315 25 6 -0.000000725 -0.000000238 -0.000000258 26 6 -0.000001184 -0.000000098 -0.000000547 27 6 -0.000001191 -0.000000290 -0.000000480 28 6 -0.000000650 -0.000000372 -0.000000170 29 6 -0.000000184 -0.000000489 0.000000049 30 6 -0.000000236 -0.000000443 0.000000051 31 6 -0.000000700 -0.000000541 -0.000000129 32 1 0.000000188 0.000000309 -0.000000026 33 1 0.000001256 -0.000000676 0.000000867 34 1 -0.000000091 0.000000996 -0.000000433 35 1 0.000001516 0.000001538 0.000000111 36 1 0.000000363 -0.000000562 0.000000439 37 1 -0.000001565 0.000000169 -0.000000804 38 1 -0.000001536 0.000000026 -0.000000740 39 1 -0.000001505 -0.000000132 -0.000000648 40 1 0.000000132 -0.000000652 0.000000341 41 1 0.000000095 -0.000000503 0.000000248 42 1 0.000000612 -0.000000834 0.000000632 43 1 -0.000000147 -0.000001022 0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001931 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000032 Search for a local minimum. Step number 100 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 100 DE= -1.06D-10 DEPred=-1.73D-10 R= 6.13D-01 Trust test= 6.13D-01 RLast= 3.61D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00039 0.00182 0.00228 0.00323 0.00922 Eigenvalues --- 0.01188 0.01523 0.01559 0.01592 0.01825 Eigenvalues --- 0.01866 0.01970 0.02009 0.02038 0.02111 Eigenvalues --- 0.02127 0.02148 0.02171 0.02187 0.02217 Eigenvalues --- 0.02227 0.02235 0.02257 0.02302 0.02429 Eigenvalues --- 0.02459 0.02538 0.02594 0.02632 0.02769 Eigenvalues --- 0.02858 0.03749 0.04174 0.05286 0.05614 Eigenvalues --- 0.05783 0.05895 0.06588 0.06744 0.07536 Eigenvalues --- 0.07807 0.08464 0.09159 0.10103 0.12518 Eigenvalues --- 0.13097 0.14270 0.15610 0.15898 0.15956 Eigenvalues --- 0.15996 0.16000 0.16007 0.16025 0.16119 Eigenvalues --- 0.16601 0.17707 0.19753 0.20444 0.21350 Eigenvalues --- 0.22000 0.22360 0.22894 0.23097 0.23986 Eigenvalues --- 0.24179 0.24297 0.24444 0.24701 0.24991 Eigenvalues --- 0.25205 0.25885 0.26241 0.27061 0.28226 Eigenvalues --- 0.29399 0.29875 0.30828 0.31887 0.32388 Eigenvalues --- 0.33174 0.34256 0.34461 0.35024 0.35109 Eigenvalues --- 0.35298 0.35368 0.35409 0.35471 0.35499 Eigenvalues --- 0.35537 0.35598 0.35733 0.35880 0.35961 Eigenvalues --- 0.36007 0.36190 0.36867 0.40429 0.42237 Eigenvalues --- 0.42758 0.43556 0.44087 0.46043 0.46454 Eigenvalues --- 0.46925 0.48116 0.48282 0.49462 0.49810 Eigenvalues --- 0.51323 0.51443 0.52038 0.53078 0.53753 Eigenvalues --- 0.54459 0.56530 0.57256 0.59166 0.60805 Eigenvalues --- 0.64942 0.67871 1.32574 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.48198395D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.81828 0.18172 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002470 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 -0.00000 0.00000 3.29530 R2 3.24082 0.00000 -0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 0.00000 -0.00000 0.00000 0.00000 2.55793 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 0.00000 0.00000 -0.00000 0.00000 2.60609 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 0.00000 -0.00000 2.49263 R11 2.53143 0.00000 -0.00000 0.00000 0.00000 2.53143 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 -0.00000 0.00000 0.00000 2.45495 R14 2.60339 -0.00000 -0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 0.00000 -0.00000 0.00000 0.00000 2.18741 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86524 0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 0.00000 0.00000 -0.00000 0.00000 2.05060 R20 2.06492 -0.00000 0.00000 -0.00000 0.00000 2.06492 R21 2.96314 -0.00000 -0.00000 0.00000 0.00000 2.96315 R22 2.77290 0.00000 0.00000 -0.00000 0.00000 2.77290 R23 2.79373 -0.00000 0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 0.00000 0.00000 -0.00000 0.00000 2.77552 R25 2.98652 -0.00000 0.00000 -0.00000 -0.00000 2.98652 R26 2.54025 -0.00000 -0.00000 0.00000 -0.00000 2.54025 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 0.00000 0.00000 -0.00000 0.00000 2.73277 R29 2.54930 -0.00000 -0.00000 0.00000 0.00000 2.54930 R30 2.05727 -0.00000 0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 0.00000 -0.00000 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-0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 0.00000 -0.00000 0.00000 0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 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 0.000126 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-7.819493D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733241 5.276107 7.319202 2 9 0 -1.124118 7.878353 3.771839 3 9 0 3.834283 9.718495 3.961309 4 8 0 3.139150 5.677378 4.877609 5 1 0 3.376256 5.429699 3.957909 6 7 0 5.318355 7.406719 0.969484 7 7 0 4.494885 6.002083 2.518924 8 7 0 4.996971 7.113124 3.110067 9 7 0 2.017030 7.547513 8.471828 10 7 0 -0.448378 9.374291 15.437598 11 6 0 4.707948 6.228372 1.237022 12 6 0 5.478144 7.936506 2.169334 13 6 0 4.934106 7.259991 4.554917 14 6 0 3.530497 6.987226 5.059297 15 6 0 2.380863 8.044493 4.920581 16 6 0 1.044658 7.520244 4.566582 17 6 0 0.090958 8.347786 4.105477 18 6 0 0.283573 9.778303 4.193678 19 6 0 1.559040 10.217559 4.182558 20 6 0 2.589657 9.395842 4.384429 21 6 0 3.039717 7.615066 6.291404 22 6 0 2.290620 6.927839 7.363304 23 6 0 1.090210 5.482055 8.895658 24 6 0 1.333297 6.743636 9.357389 25 6 0 0.942628 7.293540 10.668640 26 6 0 0.246605 6.522451 11.606404 27 6 0 -0.113279 7.052165 12.832546 28 6 0 0.220987 8.374229 13.142783 29 6 0 0.916026 9.154807 12.215141 30 6 0 1.270783 8.614333 10.991107 31 6 0 -0.149464 8.927608 14.412420 32 1 0 4.412982 5.519304 0.476830 33 1 0 5.925066 8.892341 2.399117 34 1 0 0.837718 6.466680 4.694959 35 1 0 -0.579279 10.398555 4.430222 36 1 0 3.646806 8.420216 6.691243 37 1 0 0.580682 4.667193 9.387362 38 1 0 -0.020289 5.496202 11.383065 39 1 0 -0.652265 6.446725 13.551834 40 1 0 1.174925 10.179382 12.455866 41 1 0 1.809100 9.212597 10.267134 42 1 0 5.278861 8.256558 4.810865 43 1 0 5.595442 6.522432 5.016060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245948 0.000000 3 F 5.951860 5.292237 0.000000 4 O 2.845870 4.923664 4.201600 0.000000 5 H 3.744513 5.126782 4.313186 0.981536 0.000000 6 N 7.596806 7.041385 4.061748 4.797186 4.075664 7 N 5.585372 6.055029 4.040865 2.739862 1.910400 8 N 5.634126 6.204131 2.977317 2.938888 2.485854 9 N 2.562883 5.662699 5.325445 4.204161 5.167988 10 N 9.352162 11.780678 12.254178 11.749506 12.726778 11 C 6.837295 6.569683 4.512870 4.002323 3.132811 12 C 6.900953 6.794209 3.014786 4.231938 3.728406 13 C 4.671467 6.139842 2.757938 2.414676 2.476547 14 C 3.356371 4.910917 2.959341 1.379081 1.913828 15 C 3.719779 3.692168 2.415558 2.485976 2.958833 16 C 3.617625 2.337402 3.602870 2.807096 3.190174 17 C 4.739233 1.344653 3.988999 4.125377 4.396611 18 C 5.669234 2.401948 3.558809 5.043775 5.341408 19 C 5.855495 3.583282 2.339818 4.857271 5.126045 20 C 5.130162 4.058346 1.353599 3.791061 4.065827 21 C 2.869491 4.873915 3.238070 2.400695 3.214698 22 C 1.743800 5.046041 4.663070 2.909009 3.875531 23 C 1.714968 6.074455 7.058694 4.514534 5.441517 24 C 2.543188 6.206838 6.649993 4.946357 5.920684 25 C 3.989215 7.223524 7.696127 6.400994 7.377693 26 C 4.705695 8.068318 9.029597 7.372764 8.335965 27 C 6.079555 9.154277 10.069330 8.703411 9.673078 28 C 6.767524 9.479968 9.958034 9.170703 10.148295 29 C 6.299394 8.779571 8.772668 8.418679 9.386748 30 C 4.984026 7.641665 7.563648 7.035010 8.002549 31 C 8.197059 10.736519 11.212558 10.596773 11.574233 32 H 7.352429 6.861609 5.487230 4.584156 3.633282 33 H 7.406469 7.252830 2.737581 4.923438 4.573419 34 H 3.017628 2.587232 4.482405 2.439866 2.839498 35 H 6.319290 2.661153 4.490200 6.026307 6.368585 36 H 3.733830 5.619453 3.028732 3.327183 4.060481 37 H 2.444679 6.689692 8.095902 5.282434 6.154316 38 H 4.431512 8.051325 9.368455 7.234351 8.165408 39 H 6.775448 9.895479 11.082048 9.497837 10.454986 40 H 7.123141 9.273222 8.913030 9.030847 9.981013 41 H 4.918538 7.250712 6.642344 6.581321 7.521477 42 H 5.267473 6.497751 2.223918 3.351864 3.512631 43 H 4.666303 6.967001 3.798553 2.601280 2.690453 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197789 6.630625 6.149571 0.000000 10 N 15.698817 14.237266 13.665018 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830938 15.431813 12 C 1.321305 2.197955 1.339576 7.200837 14.602661 13 C 3.608948 2.433211 1.453655 4.892258 12.323722 14 C 4.483189 2.890336 2.442517 3.774900 11.368318 15 C 4.964553 3.795851 3.315031 3.604264 10.971809 16 C 5.587171 4.289729 4.231779 4.024575 11.128595 17 C 6.168123 5.235842 5.155986 4.838927 11.391292 18 C 6.431864 5.899135 5.522093 5.126780 11.274959 19 C 5.688332 5.399731 4.754694 5.073139 11.463714 20 C 4.802526 4.315971 3.553866 4.522285 11.463100 21 C 5.792964 4.353255 3.768778 2.409295 9.945579 22 C 7.090658 5.402205 5.044669 1.299105 8.870257 23 C 9.187261 7.247411 7.169115 2.303202 7.766192 24 C 9.310066 7.570346 7.251762 1.377653 6.860295 25 C 10.641119 8.983554 8.579176 2.458622 5.385850 26 C 11.817303 10.044947 9.752056 3.743090 4.826389 27 C 13.052226 11.344983 10.983850 4.878467 3.505832 28 C 13.232855 11.694428 11.182835 5.072184 2.591206 29 C 12.202504 10.805762 10.184544 4.219951 3.506281 30 C 10.875390 9.433799 8.845841 2.835799 4.827456 31 C 14.591870 13.099004 12.550749 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589192 16.196244 33 H 2.149191 3.226975 2.128950 7.345688 14.520849 34 H 5.902453 4.280870 4.497683 4.101673 11.203237 35 H 7.463905 6.980628 6.605409 5.586040 11.055703 36 H 6.046469 4.896412 4.044287 2.566762 9.704613 37 H 10.040479 8.017378 8.055471 3.346272 7.734410 38 H 11.857228 9.960708 9.809680 4.102906 5.626906 39 H 13.960137 12.182609 11.890687 5.843229 3.488311 40 H 12.521687 11.278952 10.552437 4.848549 3.489127 41 H 10.100612 8.806565 8.111344 2.457410 5.644116 42 H 3.934462 3.309119 2.068724 4.954285 12.123450 43 H 4.151327 2.778071 2.083241 5.079189 12.380198 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070877 3.611972 1.516218 0.000000 15 C 4.720406 4.144173 2.695960 1.568029 0.000000 16 C 5.116111 5.057258 3.898162 2.589647 1.478376 17 C 5.834085 5.739301 4.984112 3.819860 2.449499 18 C 6.396790 5.871436 5.300929 4.368287 2.816578 19 C 5.874131 4.961416 4.502991 3.884632 2.437680 20 C 4.942287 3.921691 3.176061 2.672464 1.468741 21 C 5.500245 4.800074 2.594257 1.467356 1.580396 22 C 6.622994 6.176976 3.871095 2.617110 2.687369 23 C 8.502924 8.397721 6.064537 4.789384 4.902357 24 C 8.808753 8.382770 6.024631 4.833283 4.740769 25 C 10.211152 9.655180 7.301412 6.185112 5.972656 26 C 11.292216 10.882409 8.499417 7.339249 7.181357 27 C 12.584873 12.072703 9.697341 8.585145 8.354917 28 C 12.902894 12.175626 9.859333 8.844172 8.507549 29 C 11.977553 11.100243 8.855185 7.920856 7.522575 30 C 10.613628 9.797194 7.528527 6.552874 6.197441 31 C 14.299351 13.510936 11.215792 10.236606 9.862933 32 H 1.080589 3.137197 4.464567 4.892094 5.500274 33 H 3.150964 1.079889 2.879938 4.054625 4.431479 34 H 5.195460 5.483860 4.174847 2.766726 2.218489 35 H 7.452632 6.918502 6.345356 5.378026 3.813725 36 H 5.973168 4.902595 2.750846 2.174911 2.208852 37 H 9.268206 9.315227 7.001958 5.728534 5.882086 38 H 11.217597 11.003667 8.618618 7.404139 7.350035 39 H 13.432578 13.013941 10.621368 9.482132 9.287155 40 H 12.407868 11.373694 9.223842 8.393319 7.924175 41 H 9.942426 8.981350 6.797628 5.919210 5.502454 42 H 4.148715 2.668301 1.085132 2.174787 2.907818 43 H 3.892974 3.180756 1.092709 2.117050 3.557992 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411875 1.446119 0.000000 19 C 2.772647 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333470 0.000000 21 C 2.638989 3.743038 4.083673 3.662322 2.647692 22 C 3.118496 4.179497 4.711678 4.634070 3.879969 23 C 4.785100 5.670692 6.420049 6.697619 6.157699 24 C 4.861920 5.630212 6.080711 6.236824 5.774338 25 C 6.107120 6.701632 6.966601 7.141365 6.828154 26 C 7.154829 7.721397 8.096323 8.395820 8.118078 27 C 8.359789 8.825082 9.067489 9.361552 9.174386 28 C 8.657884 9.038280 9.058798 9.245209 9.130337 29 C 7.822327 8.191377 8.070477 8.128056 8.011191 30 C 6.520942 6.991061 6.966667 7.000697 6.782211 31 C 10.017341 10.326038 10.263230 10.451460 10.405894 32 H 5.663518 6.312470 7.000433 6.629555 5.798396 33 H 5.513523 6.102870 5.985969 4.898882 3.914068 34 H 1.081342 2.108008 3.394880 3.853823 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477831 4.397214 4.403814 3.725951 2.718603 37 H 5.620951 6.456384 7.292878 7.671618 7.171154 38 H 7.189944 7.817109 8.373530 8.754015 8.426145 39 H 9.206886 9.664371 9.977489 10.338878 10.161135 40 H 8.326391 8.617350 8.319803 8.282308 8.231858 41 H 5.995392 6.454914 6.287617 6.172077 5.937092 42 H 4.304684 5.236433 5.258283 4.251748 2.951548 43 H 4.680522 5.870300 6.284343 5.535452 4.205971 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615456 2.219634 1.365238 0.000000 25 C 4.864294 3.588323 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975517 4.405987 3.776835 2.419854 28 C 7.447346 6.306965 5.211362 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621427 5.702775 4.228325 32 H 6.331457 7.342473 9.050904 9.478807 10.911657 33 H 5.010646 6.458453 8.786975 8.609230 9.786003 34 H 2.952326 3.073053 4.321933 4.696867 6.031547 35 H 4.930410 5.374492 6.848305 6.425991 7.132684 36 H 1.084756 2.125581 4.475312 3.907887 4.939804 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724079 2.737088 2.160564 39 H 8.228584 6.869495 5.064266 4.650159 3.401998 40 H 6.932082 6.144224 5.894670 4.629254 3.402385 41 H 4.457909 3.726152 4.039145 2.673909 2.143539 42 H 2.759941 4.148496 6.475199 6.207036 7.351452 43 H 3.058117 4.073789 6.035791 6.087853 7.361721 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384276 0.000000 31 C 3.716904 2.452468 1.433680 2.452534 3.717610 32 H 11.926124 13.247657 13.643672 12.776287 11.401870 33 H 11.074089 12.194438 12.175029 11.023325 9.775579 34 H 6.936901 8.213861 8.682444 7.986569 6.666441 35 H 8.197796 9.056187 8.980370 8.024201 7.046375 36 H 6.270700 7.329761 7.304842 6.205660 4.916503 37 H 2.911656 4.247231 5.289110 5.314835 4.316035 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631922 9.740283 9.747656 8.640861 7.374828 43 H 8.487797 9.693687 9.917537 8.980706 7.666806 31 32 33 34 35 31 C 0.000000 32 H 15.054339 0.000000 33 H 13.461820 4.166409 0.000000 34 H 10.072722 5.610049 6.085708 0.000000 35 H 10.099143 8.022410 6.978580 4.187793 0.000000 36 H 8.618914 6.900815 4.882184 3.961368 5.185156 37 H 6.628383 9.737053 9.759605 5.032183 7.665980 38 H 4.579107 11.772867 11.295678 6.812398 8.525700 39 H 2.673611 14.052494 13.176700 8.981352 9.941132 40 H 2.673770 13.255136 11.196362 8.609851 8.218043 41 H 4.593537 10.782888 8.885349 6.287509 6.417195 42 H 11.050198 5.198670 2.576496 4.789661 6.249068 43 H 11.272994 4.796779 3.545915 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634051 2.243046 0.000000 39 H 8.333330 4.693583 2.450805 0.000000 40 H 6.514271 6.336645 4.950920 4.297965 0.000000 41 H 4.097807 4.789959 4.289936 4.949507 2.475358 42 H 2.495238 7.476681 8.882250 10.717197 8.887383 43 H 3.194528 6.906375 8.551511 10.578233 9.394944 41 42 43 41 H 0.000000 42 H 6.536369 0.000000 43 H 7.010503 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202192 0.0637653 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4152680792 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000039 0.000025 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1121. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3426 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1121. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1149 254. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000945 0.000000055 -0.000000477 2 9 0.000000782 0.000001979 -0.000000408 3 9 0.000001195 -0.000000197 0.000000691 4 8 -0.000000510 0.000000012 -0.000000122 5 1 -0.000000383 0.000000048 -0.000000299 6 7 0.000000868 -0.000000094 0.000000359 7 7 0.000000188 0.000000047 0.000000136 8 7 0.000000390 -0.000000488 0.000000285 9 7 -0.000000369 -0.000000207 -0.000000012 10 7 -0.000000678 -0.000000533 -0.000000036 11 6 0.000000298 -0.000000040 0.000000180 12 6 0.000000848 -0.000000438 0.000000844 13 6 0.000000268 -0.000000680 0.000000310 14 6 0.000000145 -0.000000185 0.000000048 15 6 0.000000713 0.000000310 0.000000168 16 6 0.000000243 0.000000825 -0.000000224 17 6 0.000000458 0.000001460 -0.000000272 18 6 0.000001372 0.000001262 0.000000117 19 6 0.000001454 0.000000605 0.000000457 20 6 0.000001276 0.000000544 0.000000291 21 6 0.000000125 -0.000000232 0.000000118 22 6 -0.000000351 -0.000000133 -0.000000063 23 6 -0.000001139 0.000000030 -0.000000507 24 6 -0.000000731 -0.000000164 -0.000000388 25 6 -0.000000721 -0.000000261 -0.000000270 26 6 -0.000001244 -0.000000131 -0.000000434 27 6 -0.000001172 -0.000000113 -0.000000503 28 6 -0.000000698 -0.000000335 -0.000000101 29 6 -0.000000242 -0.000000627 0.000000166 30 6 -0.000000188 -0.000000315 0.000000128 31 6 -0.000000598 -0.000000634 -0.000000336 32 1 0.000000209 0.000000323 -0.000000065 33 1 0.000001252 -0.000000639 0.000000809 34 1 -0.000000091 0.000000870 -0.000000409 35 1 0.000001526 0.000001576 0.000000118 36 1 0.000000382 -0.000000536 0.000000403 37 1 -0.000001553 0.000000168 -0.000000816 38 1 -0.000001616 0.000000039 -0.000000778 39 1 -0.000001583 -0.000000125 -0.000000715 40 1 0.000000207 -0.000000676 0.000000337 41 1 0.000000169 -0.000000519 0.000000284 42 1 0.000000597 -0.000000872 0.000000626 43 1 -0.000000151 -0.000000980 0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001979 RMS 0.000000658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000400 RMS 0.000000079 Search for a local minimum. Step number 101 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 101 DE= -1.36D-11 DEPred=-7.82D-12 R= 1.74D+00 Trust test= 1.74D+00 RLast= 9.37D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 Eigenvalues --- 0.00036 0.00171 0.00196 0.00323 0.00956 Eigenvalues --- 0.01215 0.01518 0.01564 0.01613 0.01824 Eigenvalues --- 0.01867 0.01965 0.02008 0.02044 0.02113 Eigenvalues --- 0.02127 0.02169 0.02181 0.02206 0.02222 Eigenvalues --- 0.02227 0.02235 0.02256 0.02314 0.02444 Eigenvalues --- 0.02469 0.02542 0.02595 0.02637 0.02757 Eigenvalues --- 0.03011 0.03730 0.04148 0.05262 0.05628 Eigenvalues --- 0.05764 0.05914 0.06600 0.06753 0.07534 Eigenvalues --- 0.07826 0.08502 0.09238 0.10236 0.12516 Eigenvalues --- 0.13085 0.14332 0.15653 0.15896 0.15950 Eigenvalues --- 0.15999 0.16004 0.16024 0.16050 0.16117 Eigenvalues --- 0.16608 0.17735 0.19752 0.20347 0.21379 Eigenvalues --- 0.22010 0.22383 0.22911 0.23198 0.24001 Eigenvalues --- 0.24192 0.24299 0.24490 0.24726 0.24990 Eigenvalues --- 0.25186 0.25940 0.26239 0.26999 0.28225 Eigenvalues --- 0.29412 0.29876 0.30993 0.31897 0.32426 Eigenvalues --- 0.33182 0.34136 0.34470 0.35028 0.35099 Eigenvalues --- 0.35316 0.35373 0.35412 0.35471 0.35508 Eigenvalues --- 0.35540 0.35608 0.35734 0.35878 0.35957 Eigenvalues --- 0.36006 0.36195 0.36913 0.40468 0.42242 Eigenvalues --- 0.42756 0.43744 0.44451 0.46063 0.46434 Eigenvalues --- 0.46923 0.48165 0.48312 0.49469 0.49732 Eigenvalues --- 0.51391 0.51508 0.51959 0.53208 0.54129 Eigenvalues --- 0.54451 0.56544 0.57127 0.59163 0.60722 Eigenvalues --- 0.64955 0.68063 1.37924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-1.56909668D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32049 0.67951 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003916 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 -0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 -0.00000 -0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 0.00000 -0.00000 0.00000 0.00000 2.60609 R7 2.55824 0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 0.00000 0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 -0.00000 0.00000 -0.00000 0.00000 2.56053 R10 2.49263 -0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 -0.00000 -0.00000 0.00000 0.00000 2.53143 R12 2.74701 -0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 -0.00000 0.00000 0.00000 2.45495 R14 2.60339 -0.00000 0.00000 -0.00000 0.00000 2.60339 R15 2.18741 0.00000 -0.00000 0.00000 0.00000 2.18741 R16 2.04202 0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04069 0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 -0.00000 -0.00000 0.00000 0.00000 2.05060 R20 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96315 0.00000 -0.00000 0.00000 -0.00000 2.96315 R22 2.77290 0.00000 -0.00000 0.00000 0.00000 2.77290 R23 2.79373 0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 0.00000 -0.00000 0.00000 0.00000 2.77552 R25 2.98652 -0.00000 0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 0.00000 0.00000 -0.00000 0.00000 2.54025 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 -0.00000 -0.00000 0.00000 0.00000 2.73277 R29 2.54930 -0.00000 -0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 0.00000 0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 -0.00000 -0.00000 -0.00000 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-0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 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 0.000222 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-6.754375D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733248 5.276110 7.319205 2 9 0 -1.124124 7.878312 3.771828 3 9 0 3.834260 9.718500 3.961295 4 8 0 3.139163 5.677381 4.877616 5 1 0 3.376271 5.429701 3.957917 6 7 0 5.318362 7.406723 0.969487 7 7 0 4.494896 6.002089 2.518932 8 7 0 4.996974 7.113135 3.110071 9 7 0 2.017026 7.547519 8.471828 10 7 0 -0.448356 9.374285 15.437609 11 6 0 4.707961 6.228373 1.237029 12 6 0 5.478144 7.936517 2.169336 13 6 0 4.934105 7.260010 4.554920 14 6 0 3.530498 6.987234 5.059299 15 6 0 2.380854 8.044489 4.920576 16 6 0 1.044655 7.520226 4.566576 17 6 0 0.090947 8.347758 4.105467 18 6 0 0.283548 9.778278 4.193662 19 6 0 1.559012 10.217543 4.182542 20 6 0 2.589637 9.395838 4.384417 21 6 0 3.039709 7.615075 6.291401 22 6 0 2.290619 6.927846 7.363304 23 6 0 1.090217 5.482058 8.895661 24 6 0 1.333297 6.743641 9.357390 25 6 0 0.942629 7.293544 10.668641 26 6 0 0.246546 6.522476 11.606378 27 6 0 -0.113333 7.052187 12.832522 28 6 0 0.220998 8.374227 13.142790 29 6 0 0.916095 9.154785 12.215173 30 6 0 1.270846 8.614314 10.991137 31 6 0 -0.149447 8.927604 14.412429 32 1 0 4.413002 5.519301 0.476839 33 1 0 5.925060 8.892356 2.399115 34 1 0 0.837723 6.466661 4.694957 35 1 0 -0.579309 10.398522 4.430203 36 1 0 3.646791 8.420233 6.691238 37 1 0 0.580698 4.667192 9.387369 38 1 0 -0.020403 5.496246 11.383014 39 1 0 -0.652366 6.446763 13.551790 40 1 0 1.175042 10.179343 12.455921 41 1 0 1.809208 9.212562 10.267184 42 1 0 5.278851 8.256581 4.810863 43 1 0 5.595447 6.522459 5.016068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245943 0.000000 3 F 5.951860 5.292236 0.000000 4 O 2.845869 4.923665 4.201600 0.000000 5 H 3.744512 5.126781 4.313184 0.981536 0.000000 6 N 7.596807 7.041387 4.061746 4.797187 4.075665 7 N 5.585371 6.055027 4.040862 2.739862 1.910400 8 N 5.634126 6.204132 2.977316 2.938889 2.485855 9 N 2.562883 5.662707 5.325448 4.204160 5.167987 10 N 9.352161 11.780707 12.254186 11.749504 12.726777 11 C 6.837294 6.569682 4.512866 4.002324 3.132812 12 C 6.900954 6.794212 3.014786 4.231939 3.728407 13 C 4.671468 6.139842 2.757938 2.414676 2.476548 14 C 3.356371 4.910917 2.959340 1.379081 1.913828 15 C 3.719776 3.692168 2.415558 2.485976 2.958832 16 C 3.617621 2.337403 3.602870 2.807096 3.190172 17 C 4.739228 1.344653 3.988998 4.125378 4.396610 18 C 5.669229 2.401948 3.558809 5.043776 5.341407 19 C 5.855491 3.583281 2.339818 4.857270 5.126043 20 C 5.130160 4.058346 1.353599 3.791061 4.065826 21 C 2.869491 4.873915 3.238071 2.400695 3.214698 22 C 1.743800 5.046043 4.663072 2.909009 3.875531 23 C 1.714968 6.074455 7.058695 4.514534 5.441516 24 C 2.543188 6.206844 6.649996 4.946356 5.920683 25 C 3.989215 7.223535 7.696131 6.400993 7.377692 26 C 4.705695 8.068284 9.029593 7.372764 8.335964 27 C 6.079554 9.154254 10.069329 8.703410 9.673077 28 C 6.767523 9.479990 9.958041 9.170701 10.148294 29 C 6.299394 8.779633 8.772683 8.418676 9.386746 30 C 4.984025 7.641728 7.563663 7.035007 8.002548 31 C 8.197059 10.736545 11.212566 10.596771 11.574232 32 H 7.352428 6.861607 5.487226 4.584157 3.633282 33 H 7.406471 7.252836 2.737584 4.923439 4.573420 34 H 3.017624 2.587232 4.482404 2.439867 2.839496 35 H 6.319285 2.661154 4.490200 6.026307 6.368583 36 H 3.733831 5.619454 3.028735 3.327183 4.060481 37 H 2.444679 6.689694 8.095904 5.282433 6.154315 38 H 4.431511 8.051248 9.368445 7.234353 8.165408 39 H 6.775448 9.895430 11.082042 9.497838 10.454986 40 H 7.123141 9.273316 8.913052 9.030844 9.981011 41 H 4.918537 7.250815 6.642368 6.581317 7.521475 42 H 5.267474 6.497751 2.223918 3.351864 3.512632 43 H 4.666305 6.967001 3.798552 2.601280 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197790 6.630624 6.149570 0.000000 10 N 15.698818 14.237264 13.665014 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830938 15.431813 12 C 1.321305 2.197955 1.339576 7.200838 14.602660 13 C 3.608948 2.433211 1.453655 4.892257 12.323716 14 C 4.483189 2.890336 2.442517 3.774900 11.368317 15 C 4.964555 3.795850 3.315032 3.604267 10.971817 16 C 5.587173 4.289727 4.231779 4.024580 11.128611 17 C 6.168126 5.235840 5.155987 4.838933 11.391315 18 C 6.431868 5.899134 5.522095 5.126786 11.274983 19 C 5.688334 5.399729 4.754695 5.073143 11.463732 20 C 4.802527 4.315969 3.553866 4.522288 11.463111 21 C 5.792965 4.353254 3.768779 2.409295 9.945579 22 C 7.090659 5.402204 5.044669 1.299105 8.870257 23 C 9.187262 7.247410 7.169116 2.303202 7.766191 24 C 9.310066 7.570345 7.251762 1.377653 6.860295 25 C 10.641120 8.983553 8.579175 2.458622 5.385850 26 C 11.817303 10.044948 9.752060 3.743090 4.826389 27 C 13.052226 11.344983 10.983852 4.878467 3.505832 28 C 13.232856 11.694426 11.182833 5.072184 2.591206 29 C 12.202505 10.805759 10.184537 4.219951 3.506280 30 C 10.875391 9.433795 8.845834 2.835799 4.827455 31 C 14.591871 13.099002 12.550747 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589192 16.196245 33 H 2.149191 3.226975 2.128950 7.345690 14.520849 34 H 5.902454 4.280868 4.497684 4.101678 11.203252 35 H 7.463909 6.980627 6.605410 5.586046 11.055732 36 H 6.046469 4.896412 4.044287 2.566760 9.704609 37 H 10.040479 8.017377 8.055470 3.346273 7.734409 38 H 11.857228 9.960711 9.809688 4.102906 5.626906 39 H 13.960138 12.182611 11.890693 5.843229 3.488312 40 H 12.521689 11.278947 10.552427 4.848549 3.489127 41 H 10.100613 8.806559 8.111333 2.457410 5.644116 42 H 3.934462 3.309119 2.068724 4.954284 12.123444 43 H 4.151327 2.778073 2.083241 5.079185 12.380185 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070877 3.611973 1.516218 0.000000 15 C 4.720406 4.144176 2.695961 1.568029 0.000000 16 C 5.116110 5.057261 3.898162 2.589647 1.478376 17 C 5.834085 5.739304 4.984112 3.819860 2.449499 18 C 6.396791 5.871440 5.300930 4.368287 2.816579 19 C 5.874130 4.961419 4.502990 3.884631 2.437680 20 C 4.942286 3.921694 3.176061 2.672463 1.468741 21 C 5.500245 4.800075 2.594258 1.467357 1.580395 22 C 6.622994 6.176977 3.871094 2.617110 2.687369 23 C 8.502924 8.397722 6.064538 4.789384 4.902356 24 C 8.808753 8.382770 6.024630 4.833282 4.740770 25 C 10.211152 9.655180 7.301410 6.185112 5.972659 26 C 11.292215 10.882413 8.499425 7.339250 7.181347 27 C 12.584873 12.072705 9.697346 8.585146 8.354910 28 C 12.902894 12.175626 9.859328 8.844171 8.507555 29 C 11.977554 11.100240 8.855171 7.920854 7.522594 30 C 10.613629 9.797191 7.528512 6.552872 6.197462 31 C 14.299351 13.510936 11.215786 10.236605 9.862940 32 H 1.080589 3.137197 4.464567 4.892093 5.500273 33 H 3.150964 1.079889 2.879938 4.054627 4.431484 34 H 5.195459 5.483863 4.174848 2.766727 2.218490 35 H 7.452632 6.918507 6.345356 5.378026 3.813725 36 H 5.973168 4.902596 2.750846 2.174911 2.208851 37 H 9.268206 9.315228 7.001958 5.728535 5.882086 38 H 11.217595 11.003672 8.618635 7.404142 7.350012 39 H 13.432577 13.013946 10.621378 9.482134 9.287141 40 H 12.407870 11.373689 9.223821 8.393316 7.924204 41 H 9.942428 8.981344 6.797603 5.919206 5.502490 42 H 4.148715 2.668300 1.085132 2.174787 2.907818 43 H 3.892975 3.180756 1.092709 2.117049 3.557992 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743038 4.083672 3.662321 2.647692 22 C 3.118498 4.179498 4.711679 4.634070 3.879969 23 C 4.785100 5.670691 6.420048 6.697617 6.157699 24 C 4.861924 5.630216 6.080714 6.236826 5.774340 25 C 6.107126 6.701641 6.966609 7.141371 6.828158 26 C 7.154809 7.721369 8.096294 8.395798 8.118067 27 C 8.359777 8.825063 9.067469 9.361537 9.174379 28 C 8.657896 9.038298 9.058817 9.245222 9.130346 29 C 7.822362 8.191429 8.070533 8.128097 8.011216 30 C 6.520980 6.991114 6.966724 7.000739 6.782237 31 C 10.017356 10.326059 10.263252 10.451476 10.405904 32 H 5.663516 6.312469 7.000432 6.629553 5.798394 33 H 5.513528 6.102876 5.985977 4.898889 3.914074 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477832 4.397214 4.403813 3.725950 2.718603 37 H 5.620952 6.456385 7.292879 7.671618 7.171154 38 H 7.189900 7.817046 8.373468 8.753970 8.426119 39 H 9.206860 9.664332 9.977449 10.338848 10.161119 40 H 8.326444 8.617428 8.319889 8.282372 8.231897 41 H 5.995455 6.455003 6.287714 6.172151 5.937138 42 H 4.304685 5.236434 5.258283 4.251748 2.951548 43 H 4.680523 5.870300 6.284343 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615457 2.219634 1.365238 0.000000 25 C 4.864294 3.588323 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023613 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484442 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331456 7.342473 9.050903 9.478807 10.911657 33 H 5.010648 6.458455 8.786977 8.609231 9.786005 34 H 2.952326 3.073055 4.321933 4.696871 6.031554 35 H 4.930409 5.374492 6.848303 6.425994 7.132692 36 H 1.084756 2.125581 4.475312 3.907886 4.939802 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932082 6.144225 5.894670 4.629254 3.402385 41 H 4.457909 3.726152 4.039145 2.673909 2.143539 42 H 2.759942 4.148496 6.475199 6.207035 7.351450 43 H 3.058117 4.073787 6.035791 6.087850 7.361716 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717609 32 H 11.926121 13.247655 13.643673 12.776290 11.401874 33 H 11.074094 12.194442 12.175029 11.023321 9.775575 34 H 6.936883 8.213849 8.682455 7.986601 6.666475 35 H 8.197760 9.056162 8.980392 8.024268 7.046441 36 H 6.270705 7.329765 7.304840 6.205652 4.916494 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631931 9.740289 9.747652 8.640846 7.374813 43 H 8.487810 9.693696 9.917527 8.980679 7.666778 31 32 33 34 35 31 C 0.000000 32 H 15.054340 0.000000 33 H 13.461821 4.166409 0.000000 34 H 10.072736 5.610047 6.085712 0.000000 35 H 10.099169 8.022410 6.978587 4.187793 0.000000 36 H 8.618911 6.900815 4.882186 3.961368 5.185155 37 H 6.628382 9.737052 9.759607 5.032184 7.665981 38 H 4.579107 11.772861 11.295687 6.812355 8.525624 39 H 2.673611 14.052490 13.176707 8.981327 9.941081 40 H 2.673770 13.255142 11.196355 8.609899 8.218147 41 H 4.593537 10.782893 8.885342 6.287565 6.417310 42 H 11.050193 5.198669 2.576495 4.789662 6.249068 43 H 11.272982 4.796781 3.545913 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634060 2.243045 0.000000 39 H 8.333336 4.693583 2.450805 0.000000 40 H 6.514259 6.336645 4.950920 4.297965 0.000000 41 H 4.097790 4.789959 4.289936 4.949507 2.475359 42 H 2.495238 7.476681 8.882269 10.717209 8.887360 43 H 3.194527 6.906373 8.551542 10.578253 9.394902 41 42 43 41 H 0.000000 42 H 6.536342 0.000000 43 H 7.010455 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202188 0.0637652 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4149981659 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000041 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2504. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3308 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2504. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1177 245. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001024 0.000000066 -0.000000522 2 9 0.000000536 0.000001874 -0.000000490 3 9 0.000001324 -0.000000078 0.000000657 4 8 -0.000000417 0.000000015 -0.000000271 5 1 -0.000000389 0.000000061 -0.000000179 6 7 0.000000913 -0.000000071 0.000000417 7 7 0.000000078 -0.000000111 0.000000017 8 7 0.000000445 -0.000000351 0.000000381 9 7 -0.000000263 -0.000000284 -0.000000076 10 7 -0.000000585 -0.000000721 -0.000000356 11 6 0.000000312 -0.000000018 0.000000249 12 6 0.000000901 -0.000000486 0.000000597 13 6 0.000000181 -0.000000660 0.000000401 14 6 -0.000000092 -0.000000199 0.000000119 15 6 0.000000531 0.000000334 -0.000000029 16 6 0.000000326 0.000000968 -0.000000149 17 6 0.000000856 0.000001327 -0.000000149 18 6 0.000001368 0.000001223 0.000000134 19 6 0.000001579 0.000000823 0.000000351 20 6 0.000000992 0.000000254 0.000000490 21 6 0.000000195 -0.000000285 0.000000245 22 6 -0.000000336 -0.000000103 -0.000000086 23 6 -0.000001096 0.000000075 -0.000000629 24 6 -0.000000759 -0.000000085 -0.000000258 25 6 -0.000000711 -0.000000184 -0.000000242 26 6 -0.000001138 -0.000000105 -0.000000562 27 6 -0.000001135 -0.000000075 -0.000000390 28 6 -0.000000736 -0.000000466 -0.000000106 29 6 -0.000000270 -0.000000511 0.000000181 30 6 -0.000000275 -0.000000520 0.000000017 31 6 -0.000000687 -0.000000363 0.000000078 32 1 0.000000211 0.000000341 -0.000000054 33 1 0.000001233 -0.000000648 0.000000861 34 1 -0.000000087 0.000000947 -0.000000441 35 1 0.000001511 0.000001602 0.000000097 36 1 0.000000374 -0.000000535 0.000000401 37 1 -0.000001582 0.000000146 -0.000000808 38 1 -0.000001556 -0.000000004 -0.000000751 39 1 -0.000001507 -0.000000137 -0.000000673 40 1 0.000000137 -0.000000673 0.000000327 41 1 0.000000114 -0.000000482 0.000000226 42 1 0.000000605 -0.000000846 0.000000636 43 1 -0.000000076 -0.000001051 0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001874 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000035 Search for a local minimum. Step number 102 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 102 DE= -3.18D-11 DEPred=-6.75D-11 R= 4.71D-01 Trust test= 4.71D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00043 0.00206 0.00261 0.00324 0.00923 Eigenvalues --- 0.01213 0.01524 0.01559 0.01593 0.01825 Eigenvalues --- 0.01871 0.01965 0.02003 0.02030 0.02113 Eigenvalues --- 0.02126 0.02159 0.02171 0.02192 0.02218 Eigenvalues --- 0.02227 0.02235 0.02256 0.02320 0.02440 Eigenvalues --- 0.02461 0.02538 0.02595 0.02635 0.02797 Eigenvalues --- 0.02856 0.03753 0.04175 0.05309 0.05644 Eigenvalues --- 0.05794 0.05908 0.06597 0.06748 0.07541 Eigenvalues --- 0.07824 0.08552 0.09211 0.10282 0.12469 Eigenvalues --- 0.13117 0.14174 0.15592 0.15892 0.15953 Eigenvalues --- 0.15998 0.16005 0.16024 0.16037 0.16133 Eigenvalues --- 0.16592 0.17776 0.19797 0.20432 0.21416 Eigenvalues --- 0.21990 0.22293 0.22904 0.23066 0.24001 Eigenvalues --- 0.24184 0.24310 0.24439 0.24692 0.24993 Eigenvalues --- 0.25213 0.25906 0.26206 0.27034 0.28306 Eigenvalues --- 0.29330 0.29878 0.30821 0.31925 0.32397 Eigenvalues --- 0.33182 0.34037 0.34469 0.35023 0.35101 Eigenvalues --- 0.35309 0.35366 0.35410 0.35471 0.35503 Eigenvalues --- 0.35542 0.35610 0.35741 0.35891 0.35936 Eigenvalues --- 0.36006 0.36191 0.36898 0.40532 0.42260 Eigenvalues --- 0.42759 0.43613 0.43934 0.46049 0.46445 Eigenvalues --- 0.46913 0.47995 0.48278 0.49425 0.49796 Eigenvalues --- 0.51318 0.51518 0.52018 0.53130 0.53802 Eigenvalues --- 0.54488 0.56539 0.57024 0.59132 0.60709 Eigenvalues --- 0.64933 0.67978 1.38710 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-1.19064702D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82299 0.17701 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001472 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 -0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R4 2.55793 0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 -0.00000 -0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 -0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 -0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 -0.00000 -0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 -0.00000 -0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 -0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05060 0.00000 -0.00000 0.00000 0.00000 2.05060 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96315 -0.00000 0.00000 -0.00000 -0.00000 2.96315 R22 2.77290 -0.00000 -0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 -0.00000 -0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 -0.00000 -0.00000 -0.00000 -0.00000 2.77552 R25 2.98651 0.00000 0.00000 0.00000 0.00000 2.98652 R26 2.54025 -0.00000 -0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 0.00000 -0.00000 0.00000 -0.00000 2.73277 R29 2.54930 0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 0.00000 0.00000 0.00000 0.00000 2.05727 R31 2.51989 -0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 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 0.000070 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.157512D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733265 5.276103 7.319209 2 9 0 -1.124125 7.878330 3.771854 3 9 0 3.834267 9.718497 3.961296 4 8 0 3.139160 5.677380 4.877611 5 1 0 3.376267 5.429699 3.957912 6 7 0 5.318351 7.406722 0.969480 7 7 0 4.494892 6.002085 2.518925 8 7 0 4.996971 7.113131 3.110064 9 7 0 2.017032 7.547516 8.471827 10 7 0 -0.448382 9.374292 15.437595 11 6 0 4.707952 6.228371 1.237022 12 6 0 5.478137 7.936514 2.169328 13 6 0 4.934107 7.260003 4.554914 14 6 0 3.530501 6.987230 5.059297 15 6 0 2.380860 8.044490 4.920581 16 6 0 1.044657 7.520233 4.566588 17 6 0 0.090950 8.347770 4.105486 18 6 0 0.283558 9.778289 4.193684 19 6 0 1.559023 10.217550 4.182557 20 6 0 2.589645 9.395840 4.384425 21 6 0 3.039720 7.615070 6.291403 22 6 0 2.290629 6.927841 7.363305 23 6 0 1.090230 5.482052 8.895664 24 6 0 1.333304 6.743637 9.357390 25 6 0 0.942630 7.293542 10.668639 26 6 0 0.246558 6.522470 11.606381 27 6 0 -0.113328 7.052184 12.832522 28 6 0 0.220986 8.374230 13.142781 29 6 0 0.916071 9.154792 12.215160 30 6 0 1.270829 8.614319 10.991127 31 6 0 -0.149467 8.927609 14.412417 32 1 0 4.412990 5.519300 0.476832 33 1 0 5.925053 8.892353 2.399107 34 1 0 0.837723 6.466669 4.694968 35 1 0 -0.579296 10.398536 4.430230 36 1 0 3.646806 8.420224 6.691240 37 1 0 0.580712 4.667186 9.387372 38 1 0 -0.020376 5.496236 11.383023 39 1 0 -0.652352 6.446756 13.551793 40 1 0 1.175005 10.179355 12.455902 41 1 0 1.809182 9.212570 10.267170 42 1 0 5.278856 8.256573 4.810858 43 1 0 5.595448 6.522449 5.016058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245950 0.000000 3 F 5.951862 5.292236 0.000000 4 O 2.845868 4.923666 4.201600 0.000000 5 H 3.744512 5.126786 4.313185 0.981536 0.000000 6 N 7.596805 7.041392 4.061745 4.797186 4.075663 7 N 5.585371 6.055038 4.040864 2.739862 1.910400 8 N 5.634124 6.204137 2.977316 2.938888 2.485853 9 N 2.562883 5.662690 5.325448 4.204161 5.167988 10 N 9.352161 11.780664 12.254183 11.749505 12.726778 11 C 6.837294 6.569692 4.512868 4.002323 3.132811 12 C 6.900952 6.794214 3.014784 4.231938 3.728405 13 C 4.671464 6.139844 2.757938 2.414676 2.476547 14 C 3.356370 4.910917 2.959341 1.379081 1.913828 15 C 3.719780 3.692168 2.415558 2.485976 2.958834 16 C 3.617627 2.337403 3.602870 2.807096 3.190176 17 C 4.739235 1.344653 3.988998 4.125378 4.396615 18 C 5.669236 2.401948 3.558809 5.043776 5.341411 19 C 5.855497 3.583282 2.339818 4.857271 5.126046 20 C 5.130164 4.058346 1.353599 3.791061 4.065828 21 C 2.869491 4.873914 3.238072 2.400695 3.214699 22 C 1.743800 5.046038 4.663073 2.909009 3.875532 23 C 1.714968 6.074450 7.058696 4.514533 5.441516 24 C 2.543188 6.206827 6.649996 4.946356 5.920684 25 C 3.989215 7.223510 7.696130 6.400994 7.377693 26 C 4.705695 8.068267 9.029594 7.372765 8.335965 27 C 6.079554 9.154230 10.069329 8.703411 9.673078 28 C 6.767523 9.479954 9.958038 9.170702 10.148295 29 C 6.299394 8.779589 8.772679 8.418678 9.386748 30 C 4.984026 7.641688 7.563660 7.035009 8.002549 31 C 8.197059 10.736505 11.212563 10.596772 11.574233 32 H 7.352428 6.861621 5.487228 4.584156 3.633282 33 H 7.406468 7.252833 2.737578 4.923437 4.573418 34 H 3.017629 2.587233 4.482404 2.439867 2.839501 35 H 6.319292 2.661154 4.490200 6.026308 6.368587 36 H 3.733830 5.619452 3.028737 3.327183 4.060482 37 H 2.444679 6.689691 8.095905 5.282432 6.154315 38 H 4.431511 8.051244 9.368447 7.234353 8.165408 39 H 6.775448 9.895412 11.082043 9.497838 10.454986 40 H 7.123141 9.273263 8.913046 9.030846 9.981013 41 H 4.918538 7.250767 6.642362 6.581319 7.521477 42 H 5.267471 6.497751 2.223919 3.351864 3.512631 43 H 4.666299 6.967003 3.798553 2.601281 2.690454 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197789 6.630626 6.149572 0.000000 10 N 15.698819 14.237267 13.665019 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431814 12 C 1.321305 2.197955 1.339576 7.200838 14.602662 13 C 3.608948 2.433211 1.453655 4.892259 12.323723 14 C 4.483189 2.890337 2.442518 3.774901 11.368318 15 C 4.964554 3.795853 3.315032 3.604262 10.971808 16 C 5.587175 4.289734 4.231782 4.024569 11.128589 17 C 6.168129 5.235849 5.155990 4.838918 11.391283 18 C 6.431870 5.899141 5.522097 5.126772 11.274950 19 C 5.688336 5.399736 4.754697 5.073134 11.463710 20 C 4.802528 4.315973 3.553867 4.522283 11.463100 21 C 5.792964 4.353256 3.768779 2.409295 9.945579 22 C 7.090658 5.402205 5.044669 1.299105 8.870257 23 C 9.187260 7.247410 7.169115 2.303202 7.766191 24 C 9.310066 7.570346 7.251763 1.377653 6.860295 25 C 10.641120 8.983555 8.579177 2.458622 5.385850 26 C 11.817303 10.044949 9.752061 3.743090 4.826389 27 C 13.052226 11.344985 10.983854 4.878467 3.505831 28 C 13.232856 11.694429 11.182836 5.072184 2.591206 29 C 12.202506 10.805762 10.184542 4.219951 3.506280 30 C 10.875391 9.433799 8.845838 2.835799 4.827455 31 C 14.591871 13.099005 12.550751 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589192 16.196244 33 H 2.149191 3.226975 2.128950 7.345689 14.520851 34 H 5.902456 4.280874 4.497686 4.101667 11.203231 35 H 7.463912 6.980634 6.605413 5.586031 11.055690 36 H 6.046469 4.896413 4.044287 2.566763 9.704614 37 H 10.040478 8.017376 8.055469 3.346273 7.734409 38 H 11.857227 9.960711 9.809687 4.102906 5.626905 39 H 13.960137 12.182611 11.890694 5.843229 3.488311 40 H 12.521689 11.278951 10.552433 4.848550 3.489127 41 H 10.100614 8.806563 8.111338 2.457410 5.644116 42 H 3.934462 3.309119 2.068724 4.954287 12.123453 43 H 4.151327 2.778071 2.083241 5.079190 12.380199 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070877 3.611972 1.516218 0.000000 15 C 4.720408 4.144174 2.695960 1.568029 0.000000 16 C 5.116116 5.057261 3.898163 2.589647 1.478376 17 C 5.834093 5.739305 4.984113 3.819860 2.449499 18 C 6.396798 5.871440 5.300930 4.368287 2.816578 19 C 5.874136 4.961418 4.502991 3.884631 2.437680 20 C 4.942289 3.921692 3.176061 2.672463 1.468741 21 C 5.500245 4.800074 2.594257 1.467357 1.580396 22 C 6.622995 6.176976 3.871094 2.617110 2.687368 23 C 8.502923 8.397720 6.064537 4.789384 4.902356 24 C 8.808753 8.382770 6.024632 4.833283 4.740767 25 C 10.211152 9.655181 7.301414 6.185113 5.972654 26 C 11.292215 10.882412 8.499426 7.339250 7.181344 27 C 12.584873 12.072706 9.697349 8.585146 8.354906 28 C 12.902894 12.175628 9.859335 8.844173 8.507547 29 C 11.977555 11.100243 8.855180 7.920855 7.522583 30 C 10.613629 9.797193 7.528520 6.552873 6.197451 31 C 14.299351 13.510938 11.215793 10.236606 9.862931 32 H 1.080589 3.137197 4.464567 4.892094 5.500277 33 H 3.150964 1.079889 2.879939 4.054625 4.431479 34 H 5.195464 5.483862 4.174848 2.766726 2.218489 35 H 7.452640 6.918506 6.345356 5.378026 3.813725 36 H 5.973169 4.902595 2.750845 2.174911 2.208852 37 H 9.268205 9.315226 7.001957 5.728534 5.882087 38 H 11.217595 11.003671 8.618634 7.404141 7.350013 39 H 13.432577 13.013945 10.621380 9.482134 9.287139 40 H 12.407871 11.373693 9.223832 8.393318 7.924191 41 H 9.942429 8.981347 6.797613 5.919208 5.502476 42 H 4.148715 2.668301 1.085132 2.174787 2.907817 43 H 3.892974 3.180757 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638988 3.743037 4.083671 3.662321 2.647692 22 C 3.118494 4.179494 4.711676 4.634068 3.879969 23 C 4.785098 5.670688 6.420046 6.697617 6.157699 24 C 4.861914 5.630203 6.080703 6.236819 5.774336 25 C 6.107113 6.701621 6.966591 7.141359 6.828152 26 C 7.154801 7.721357 8.096283 8.395792 8.118064 27 C 8.359765 8.825045 9.067453 9.361527 9.174374 28 C 8.657878 9.038269 9.058788 9.245203 9.130337 29 C 7.822338 8.191393 8.070496 8.128072 8.011203 30 C 6.520957 6.991081 6.966690 7.000716 6.782224 31 C 10.017335 10.326027 10.263220 10.451456 10.405893 32 H 5.663524 6.312480 7.000442 6.629561 5.798399 33 H 5.513524 6.102873 5.985972 4.898884 3.914068 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477831 4.397213 4.403812 3.725950 2.718604 37 H 5.620951 6.456383 7.292878 7.671619 7.171155 38 H 7.189899 7.817044 8.373467 8.753971 8.426120 39 H 9.206851 9.664319 9.977437 10.338841 10.161116 40 H 8.326416 8.617385 8.319843 8.282341 8.231880 41 H 5.995427 6.454963 6.287671 6.172121 5.937121 42 H 4.304684 5.236433 5.258282 4.251747 2.951547 43 H 4.680523 5.870301 6.284343 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365238 0.000000 25 C 4.864294 3.588323 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975517 4.405987 3.776835 2.419854 28 C 7.447347 6.306965 5.211362 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120047 4.128594 3.772887 2.484442 1.398630 31 C 8.822956 7.722896 6.621426 5.702775 4.228325 32 H 6.331458 7.342474 9.050903 9.478807 10.911657 33 H 5.010646 6.458453 8.786974 8.609230 9.786005 34 H 2.952325 3.073051 4.321930 4.696861 6.031540 35 H 4.930408 5.374488 6.848301 6.425981 7.132670 36 H 1.084756 2.125581 4.475312 3.907888 4.939805 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064266 4.650159 3.401998 40 H 6.932082 6.144225 5.894670 4.629254 3.402385 41 H 4.457909 3.726152 4.039145 2.673909 2.143539 42 H 2.759941 4.148496 6.475198 6.207037 7.351454 43 H 3.058116 4.073788 6.035790 6.087854 7.361723 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421107 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452467 1.433680 2.452534 3.717609 32 H 11.926121 13.247655 13.643672 12.776290 11.401873 33 H 11.074093 12.194442 12.175031 11.023324 9.775577 34 H 6.936874 8.213837 8.682437 7.986579 6.666454 35 H 8.197747 9.056142 8.980357 8.024223 7.046400 36 H 6.270707 7.329767 7.304844 6.205658 4.916500 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631933 9.740293 9.747659 8.640856 7.374822 43 H 8.487814 9.693702 9.917539 8.980694 7.666792 31 32 33 34 35 31 C 0.000000 32 H 15.054339 0.000000 33 H 13.461823 4.166409 0.000000 34 H 10.072716 5.610055 6.085709 0.000000 35 H 10.099130 8.022420 6.978582 4.187793 0.000000 36 H 8.618916 6.900816 4.882184 3.961367 5.185153 37 H 6.628382 9.737052 9.759604 5.032182 7.665980 38 H 4.579107 11.772861 11.295684 6.812353 8.525624 39 H 2.673611 14.052489 13.176707 8.981318 9.941066 40 H 2.673770 13.255141 11.196359 8.609872 8.218091 41 H 4.593537 10.782893 8.885345 6.287539 6.417259 42 H 11.050201 5.198670 2.576495 4.789661 6.249067 43 H 11.272995 4.796779 3.545916 4.768875 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634060 2.243045 0.000000 39 H 8.333338 4.693583 2.450805 0.000000 40 H 6.514266 6.336645 4.950920 4.297964 0.000000 41 H 4.097798 4.789959 4.289936 4.949507 2.475358 42 H 2.495237 7.476680 8.882268 10.717211 8.887372 43 H 3.194525 6.906372 8.551540 10.578256 9.394922 41 42 43 41 H 0.000000 42 H 6.536353 0.000000 43 H 7.010474 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202193 0.0637653 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4153257985 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000001 0.000003 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 3308 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2995. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3104 2921. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001041 0.000000093 -0.000000514 2 9 0.000000689 0.000001930 -0.000000469 3 9 0.000001354 -0.000000100 0.000000693 4 8 -0.000000449 -0.000000018 -0.000000169 5 1 -0.000000384 0.000000076 -0.000000242 6 7 0.000000914 -0.000000164 0.000000445 7 7 0.000000056 -0.000000036 0.000000076 8 7 0.000000392 -0.000000424 0.000000364 9 7 -0.000000242 -0.000000261 0.000000025 10 7 -0.000000582 -0.000000640 -0.000000190 11 6 0.000000355 0.000000025 0.000000137 12 6 0.000000899 -0.000000434 0.000000670 13 6 0.000000223 -0.000000675 0.000000353 14 6 0.000000126 -0.000000135 0.000000085 15 6 0.000000516 0.000000213 0.000000250 16 6 0.000000297 0.000000884 -0.000000206 17 6 0.000000692 0.000001440 -0.000000252 18 6 0.000001304 0.000001277 0.000000102 19 6 0.000001372 0.000000681 0.000000413 20 6 0.000001210 0.000000404 0.000000372 21 6 0.000000120 -0.000000241 0.000000133 22 6 -0.000000358 -0.000000114 -0.000000128 23 6 -0.000001189 0.000000087 -0.000000550 24 6 -0.000000728 -0.000000151 -0.000000301 25 6 -0.000000734 -0.000000238 -0.000000254 26 6 -0.000001189 -0.000000107 -0.000000554 27 6 -0.000001202 -0.000000359 -0.000000543 28 6 -0.000000645 -0.000000443 -0.000000236 29 6 -0.000000117 -0.000000456 -0.000000002 30 6 -0.000000230 -0.000000450 0.000000035 31 6 -0.000000784 -0.000000340 0.000000219 32 1 0.000000205 0.000000318 -0.000000044 33 1 0.000001254 -0.000000640 0.000000843 34 1 -0.000000097 0.000000925 -0.000000421 35 1 0.000001555 0.000001559 0.000000081 36 1 0.000000368 -0.000000554 0.000000389 37 1 -0.000001568 0.000000171 -0.000000816 38 1 -0.000001594 0.000000051 -0.000000758 39 1 -0.000001560 -0.000000127 -0.000000656 40 1 0.000000190 -0.000000655 0.000000371 41 1 0.000000133 -0.000000506 0.000000275 42 1 0.000000602 -0.000000855 0.000000624 43 1 -0.000000132 -0.000001011 0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001930 RMS 0.000000657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000058 Search for a local minimum. Step number 103 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 103 DE= 4.05D-11 DEPred=-4.16D-12 R=-9.73D+00 Trust test=-9.73D+00 RLast= 3.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 Eigenvalues --- 0.00049 0.00196 0.00284 0.00335 0.00922 Eigenvalues --- 0.01219 0.01524 0.01543 0.01595 0.01826 Eigenvalues --- 0.01867 0.01974 0.02008 0.02036 0.02113 Eigenvalues --- 0.02127 0.02161 0.02171 0.02191 0.02218 Eigenvalues --- 0.02229 0.02235 0.02259 0.02317 0.02432 Eigenvalues --- 0.02461 0.02536 0.02594 0.02637 0.02817 Eigenvalues --- 0.02825 0.03732 0.04213 0.05295 0.05642 Eigenvalues --- 0.05788 0.05906 0.06597 0.06743 0.07532 Eigenvalues --- 0.07819 0.08398 0.09185 0.10291 0.12547 Eigenvalues --- 0.13046 0.14301 0.15546 0.15889 0.15948 Eigenvalues --- 0.15995 0.16003 0.16010 0.16025 0.16123 Eigenvalues --- 0.16563 0.17770 0.19808 0.20454 0.21410 Eigenvalues --- 0.21992 0.22353 0.22901 0.23147 0.23983 Eigenvalues --- 0.24166 0.24326 0.24414 0.24725 0.24989 Eigenvalues --- 0.25184 0.25862 0.26220 0.27092 0.28345 Eigenvalues --- 0.29225 0.29829 0.30756 0.31923 0.32407 Eigenvalues --- 0.33168 0.33990 0.34438 0.35023 0.35093 Eigenvalues --- 0.35293 0.35364 0.35403 0.35471 0.35516 Eigenvalues --- 0.35548 0.35604 0.35773 0.35888 0.35939 Eigenvalues --- 0.36003 0.36188 0.36871 0.40522 0.42253 Eigenvalues --- 0.42760 0.43461 0.44064 0.46034 0.46399 Eigenvalues --- 0.46913 0.48104 0.48316 0.49443 0.49672 Eigenvalues --- 0.51199 0.51527 0.51948 0.53136 0.53895 Eigenvalues --- 0.54618 0.56528 0.56988 0.59137 0.60632 Eigenvalues --- 0.64944 0.67897 1.31201 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-8.39265346D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34623 0.65377 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002296 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 -0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 0.00000 0.00000 -0.00000 0.00000 3.24082 R3 2.54103 -0.00000 -0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 0.00000 -0.00000 0.00000 -0.00000 2.55793 R5 1.85483 0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 0.00000 0.00000 -0.00000 0.00000 2.60609 R7 2.55824 0.00000 -0.00000 0.00000 -0.00000 2.55824 R8 2.49691 0.00000 -0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 -0.00000 0.00000 2.49263 R11 2.53143 -0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 -0.00000 0.00000 -0.00000 0.00000 2.74701 R13 2.45495 -0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 -0.00000 0.00000 -0.00000 0.00000 2.18741 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 -0.00000 -0.00000 0.00000 -0.00000 2.06492 R21 2.96315 -0.00000 0.00000 0.00000 0.00000 2.96315 R22 2.77290 -0.00000 0.00000 -0.00000 0.00000 2.77290 R23 2.79373 0.00000 0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 0.00000 0.00000 -0.00000 0.00000 2.77552 R25 2.98652 0.00000 -0.00000 0.00000 -0.00000 2.98651 R26 2.54025 0.00000 0.00000 -0.00000 0.00000 2.54025 R27 2.04344 0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73277 -0.00000 0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 -0.00000 -0.00000 0.00000 0.00000 2.54930 R30 2.05727 -0.00000 -0.00000 0.00000 -0.00000 2.05727 R31 2.51989 0.00000 -0.00000 0.00000 0.00000 2.51989 R32 2.79168 0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 0.00000 -0.00000 2.04989 R34 2.57993 -0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 -0.00000 0.00000 -0.00000 0.00000 2.64303 R39 2.61407 0.00000 -0.00000 0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 -0.00000 0.00000 -0.00000 2.04780 R41 2.64280 0.00000 0.00000 -0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 -0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 0.00000 0.00000 2.70926 R45 2.61590 -0.00000 -0.00000 0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 -0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 0.00000 -0.00000 2.04566 A1 1.55365 -0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 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D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.232521D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733231 5.276116 7.319200 2 9 0 -1.124123 7.878306 3.771809 3 9 0 3.834258 9.718501 3.961297 4 8 0 3.139161 5.677383 4.877618 5 1 0 3.376272 5.429701 3.957920 6 7 0 5.318370 7.406723 0.969493 7 7 0 4.494902 6.002089 2.518937 8 7 0 4.996976 7.113137 3.110076 9 7 0 2.017022 7.547521 8.471828 10 7 0 -0.448335 9.374277 15.437621 11 6 0 4.707971 6.228372 1.237034 12 6 0 5.478148 7.936518 2.169342 13 6 0 4.934103 7.260012 4.554925 14 6 0 3.530495 6.987236 5.059300 15 6 0 2.380849 8.044490 4.920572 16 6 0 1.044653 7.520224 4.566568 17 6 0 0.090946 8.347754 4.105452 18 6 0 0.283545 9.778274 4.193645 19 6 0 1.559008 10.217542 4.182531 20 6 0 2.589633 9.395838 4.384413 21 6 0 3.039702 7.615078 6.291400 22 6 0 2.290610 6.927849 7.363302 23 6 0 1.090203 5.482063 8.895657 24 6 0 1.333291 6.743643 9.357389 25 6 0 0.942628 7.293544 10.668643 26 6 0 0.246546 6.522476 11.606380 27 6 0 -0.113327 7.052185 12.832527 28 6 0 0.221008 8.374224 13.142796 29 6 0 0.916103 9.154783 12.215179 30 6 0 1.270848 8.614314 10.991140 31 6 0 -0.149432 8.927598 14.412438 32 1 0 4.413015 5.519298 0.476845 33 1 0 5.925062 8.892358 2.399121 34 1 0 0.837722 6.466659 4.694950 35 1 0 -0.579315 10.398518 4.430179 36 1 0 3.646781 8.420237 6.691238 37 1 0 0.580681 4.667198 9.387364 38 1 0 -0.020405 5.496248 11.383015 39 1 0 -0.652358 6.446761 13.551795 40 1 0 1.175054 10.179339 12.455929 41 1 0 1.809209 9.212562 10.267187 42 1 0 5.278847 8.256584 4.810869 43 1 0 5.595444 6.522463 5.016076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245936 0.000000 3 F 5.951857 5.292236 0.000000 4 O 2.845870 4.923664 4.201600 0.000000 5 H 3.744513 5.126778 4.313185 0.981536 0.000000 6 N 7.596807 7.041383 4.061748 4.797187 4.075666 7 N 5.585373 6.055024 4.040863 2.739862 1.910401 8 N 5.634128 6.204130 2.977317 2.938889 2.485855 9 N 2.562883 5.662719 5.325447 4.204160 5.167987 10 N 9.352161 11.780738 12.254187 11.749503 12.726777 11 C 6.837295 6.569678 4.512868 4.002324 3.132812 12 C 6.900955 6.794209 3.014788 4.231939 3.728408 13 C 4.671470 6.139841 2.757938 2.414676 2.476548 14 C 3.356372 4.910917 2.959340 1.379081 1.913828 15 C 3.719773 3.692168 2.415558 2.485976 2.958832 16 C 3.617616 2.337402 3.602870 2.807095 3.190171 17 C 4.739223 1.344653 3.988999 4.125377 4.396608 18 C 5.669225 2.401948 3.558809 5.043775 5.341406 19 C 5.855488 3.583282 2.339818 4.857270 5.126043 20 C 5.130157 4.058346 1.353599 3.791061 4.065826 21 C 2.869491 4.873917 3.238069 2.400695 3.214698 22 C 1.743800 5.046047 4.663070 2.909009 3.875531 23 C 1.714968 6.074458 7.058693 4.514534 5.441517 24 C 2.543188 6.206855 6.649995 4.946356 5.920683 25 C 3.989215 7.223553 7.696130 6.400993 7.377692 26 C 4.705695 8.068303 9.029593 7.372764 8.335964 27 C 6.079554 9.154278 10.069329 8.703410 9.673077 28 C 6.767523 9.480017 9.958041 9.170700 10.148294 29 C 6.299394 8.779659 8.772683 8.418676 9.386746 30 C 4.984026 7.641750 7.563663 7.035006 8.002547 31 C 8.197059 10.736575 11.212567 10.596770 11.574231 32 H 7.352428 6.861603 5.487228 4.584157 3.633283 33 H 7.406472 7.252833 2.737585 4.923439 4.573420 34 H 3.017618 2.587232 4.482404 2.439866 2.839495 35 H 6.319281 2.661153 4.490200 6.026307 6.368582 36 H 3.733832 5.619455 3.028732 3.327183 4.060481 37 H 2.444679 6.689695 8.095902 5.282433 6.154316 38 H 4.431511 8.051264 9.368444 7.234353 8.165408 39 H 6.775448 9.895454 11.082042 9.497837 10.454986 40 H 7.123141 9.273344 8.913052 9.030843 9.981011 41 H 4.918537 7.250835 6.642367 6.581316 7.521474 42 H 5.267476 6.497750 2.223918 3.351864 3.512632 43 H 4.666310 6.967000 3.798552 2.601280 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197790 6.630623 6.149569 0.000000 10 N 15.698818 14.237263 13.665011 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431813 12 C 1.321305 2.197955 1.339576 7.200837 14.602657 13 C 3.608948 2.433211 1.453655 4.892254 12.323710 14 C 4.483189 2.890336 2.442518 3.774900 11.368316 15 C 4.964555 3.795850 3.315032 3.604270 10.971824 16 C 5.587172 4.289726 4.231779 4.024587 11.128626 17 C 6.168123 5.235838 5.155985 4.838944 11.391340 18 C 6.431864 5.899131 5.522093 5.126797 11.275010 19 C 5.688332 5.399728 4.754694 5.073151 11.463751 20 C 4.802527 4.315969 3.553866 4.522292 11.463120 21 C 5.792965 4.353255 3.768779 2.409295 9.945579 22 C 7.090659 5.402204 5.044668 1.299105 8.870257 23 C 9.187262 7.247411 7.169116 2.303202 7.766191 24 C 9.310066 7.570345 7.251761 1.377653 6.860295 25 C 10.641120 8.983553 8.579173 2.458622 5.385850 26 C 11.817303 10.044947 9.752059 3.743090 4.826389 27 C 13.052226 11.344983 10.983850 4.878467 3.505832 28 C 13.232856 11.694426 11.182830 5.072184 2.591206 29 C 12.202505 10.805758 10.184534 4.219951 3.506280 30 C 10.875391 9.433795 8.845831 2.835799 4.827455 31 C 14.591871 13.099001 12.550744 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589193 16.196247 33 H 2.149191 3.226975 2.128950 7.345688 14.520844 34 H 5.902453 4.280867 4.497683 4.101685 11.203266 35 H 7.463905 6.980624 6.605409 5.586060 11.055767 36 H 6.046469 4.896412 4.044287 2.566758 9.704606 37 H 10.040480 8.017378 8.055471 3.346273 7.734409 38 H 11.857229 9.960711 9.809687 4.102906 5.626906 39 H 13.960138 12.182610 11.890691 5.843229 3.488311 40 H 12.521688 11.278946 10.552423 4.848550 3.489127 41 H 10.100613 8.806558 8.111330 2.457409 5.644116 42 H 3.934462 3.309119 2.068724 4.954281 12.123437 43 H 4.151327 2.778072 2.083241 5.079180 12.380174 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070877 3.611973 1.516218 0.000000 15 C 4.720405 4.144175 2.695961 1.568029 0.000000 16 C 5.116109 5.057260 3.898162 2.589647 1.478376 17 C 5.834082 5.739302 4.984112 3.819859 2.449499 18 C 6.396787 5.871437 5.300929 4.368287 2.816579 19 C 5.874129 4.961417 4.502990 3.884631 2.437680 20 C 4.942286 3.921693 3.176061 2.672463 1.468741 21 C 5.500245 4.800075 2.594258 1.467357 1.580395 22 C 6.622994 6.176977 3.871094 2.617110 2.687370 23 C 8.502924 8.397722 6.064538 4.789384 4.902356 24 C 8.808753 8.382770 6.024628 4.833282 4.740773 25 C 10.211152 9.655179 7.301406 6.185112 5.972664 26 C 11.292216 10.882411 8.499421 7.339249 7.181351 27 C 12.584873 12.072704 9.697342 8.585145 8.354916 28 C 12.902894 12.175624 9.859323 8.844171 8.507562 29 C 11.977554 11.100238 8.855166 7.920853 7.522601 30 C 10.613629 9.797189 7.528508 6.552871 6.197467 31 C 14.299351 13.510933 11.215780 10.236604 9.862947 32 H 1.080589 3.137197 4.464567 4.892093 5.500273 33 H 3.150964 1.079889 2.879938 4.054626 4.431483 34 H 5.195458 5.483862 4.174847 2.766726 2.218490 35 H 7.452629 6.918503 6.345356 5.378027 3.813726 36 H 5.973168 4.902595 2.750846 2.174911 2.208852 37 H 9.268206 9.315228 7.001959 5.728535 5.882085 38 H 11.217596 11.003672 8.618632 7.404141 7.350015 39 H 13.432578 13.013944 10.621374 9.482133 9.287147 40 H 12.407869 11.373686 9.223815 8.393315 7.924211 41 H 9.942427 8.981342 6.797598 5.919205 5.502495 42 H 4.148715 2.668301 1.085132 2.174787 2.907819 43 H 3.892975 3.180756 1.092709 2.117049 3.557992 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743039 4.083674 3.662322 2.647692 22 C 3.118499 4.179501 4.711683 4.634072 3.879970 23 C 4.785101 5.670693 6.420050 6.697619 6.157698 24 C 4.861930 5.630225 6.080724 6.236833 5.774342 25 C 6.107136 6.701656 6.966625 7.141382 6.828163 26 C 7.154819 7.721384 8.096310 8.395809 8.118071 27 C 8.359788 8.825082 9.067489 9.361550 9.174385 28 C 8.657910 9.038319 9.058840 9.245238 9.130354 29 C 7.822376 8.191450 8.070556 8.128113 8.011224 30 C 6.520991 6.991132 6.966744 7.000753 6.782243 31 C 10.017370 10.326082 10.263277 10.451494 10.405912 32 H 5.663515 6.312466 7.000428 6.629552 5.798394 33 H 5.513527 6.102874 5.985974 4.898887 3.914073 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477832 4.397215 4.403815 3.725951 2.718603 37 H 5.620952 6.456386 7.292880 7.671618 7.171153 38 H 7.189908 7.817059 8.373480 8.753978 8.426122 39 H 9.206871 9.664351 9.977468 10.338861 10.161125 40 H 8.326458 8.617450 8.319914 8.282390 8.231906 41 H 5.995466 6.455021 6.287733 6.172165 5.937144 42 H 4.304685 5.236433 5.258283 4.251748 2.951548 43 H 4.680522 5.870300 6.284343 5.535452 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615456 2.219634 1.365238 0.000000 25 C 4.864294 3.588324 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975517 4.405987 3.776835 2.419854 28 C 7.447346 6.306965 5.211362 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331456 7.342473 9.050904 9.478808 10.911658 33 H 5.010648 6.458454 8.786976 8.609230 9.786003 34 H 2.952327 3.073057 4.321934 4.696877 6.031563 35 H 4.930412 5.374497 6.848307 6.426007 7.132713 36 H 1.084756 2.125580 4.475312 3.907885 4.939800 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869495 5.064266 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457908 3.726152 4.039145 2.673909 2.143539 42 H 2.759942 4.148496 6.475199 6.207033 7.351446 43 H 3.058117 4.073787 6.035791 6.087846 7.361710 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717609 32 H 11.926122 13.247657 13.643674 12.776292 11.401875 33 H 11.074092 12.194439 12.175026 11.023318 9.775572 34 H 6.936892 8.213860 8.682468 7.986614 6.666486 35 H 8.197781 9.056188 8.980422 8.024299 7.046467 36 H 6.270703 7.329762 7.304837 6.205649 4.916491 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631927 9.740284 9.747646 8.640840 7.374807 43 H 8.487804 9.693688 9.917518 8.980670 7.666770 31 32 33 34 35 31 C 0.000000 32 H 15.054341 0.000000 33 H 13.461817 4.166409 0.000000 34 H 10.072749 5.610047 6.085711 0.000000 35 H 10.099203 8.022406 6.978584 4.187793 0.000000 36 H 8.618908 6.900815 4.882185 3.961369 5.185158 37 H 6.628382 9.737053 9.759606 5.032184 7.665983 38 H 4.579107 11.772863 11.295685 6.812363 8.525641 39 H 2.673611 14.052492 13.176705 8.981339 9.941106 40 H 2.673770 13.255143 11.196351 8.609911 8.218181 41 H 4.593537 10.782894 8.885339 6.287575 6.417335 42 H 11.050186 5.198669 2.576495 4.789662 6.249069 43 H 11.272972 4.796780 3.545914 4.768874 7.314009 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634059 2.243045 0.000000 39 H 8.333334 4.693583 2.450805 0.000000 40 H 6.514256 6.336645 4.950920 4.297965 0.000000 41 H 4.097787 4.789959 4.289936 4.949507 2.475359 42 H 2.495238 7.476681 8.882266 10.717204 8.887353 43 H 3.194527 6.906374 8.551537 10.578245 9.394892 41 42 43 41 H 0.000000 42 H 6.536336 0.000000 43 H 7.010448 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202184 0.0637651 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4147422043 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000009 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2328 1822. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3308 319. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000993 0.000000059 -0.000000503 2 9 0.000000637 0.000001917 -0.000000456 3 9 0.000001254 -0.000000127 0.000000700 4 8 -0.000000457 -0.000000006 -0.000000225 5 1 -0.000000377 0.000000067 -0.000000207 6 7 0.000000867 -0.000000131 0.000000407 7 7 0.000000104 -0.000000072 0.000000059 8 7 0.000000389 -0.000000397 0.000000358 9 7 -0.000000318 -0.000000246 -0.000000050 10 7 -0.000000636 -0.000000624 -0.000000190 11 6 0.000000337 0.000000026 0.000000185 12 6 0.000000916 -0.000000469 0.000000681 13 6 0.000000231 -0.000000664 0.000000393 14 6 -0.000000001 -0.000000207 0.000000056 15 6 0.000000604 0.000000389 0.000000083 16 6 0.000000322 0.000000885 -0.000000181 17 6 0.000000703 0.000001408 -0.000000217 18 6 0.000001329 0.000001239 0.000000122 19 6 0.000001538 0.000000714 0.000000417 20 6 0.000001137 0.000000366 0.000000344 21 6 0.000000160 -0.000000284 0.000000240 22 6 -0.000000327 -0.000000102 -0.000000091 23 6 -0.000001130 0.000000065 -0.000000566 24 6 -0.000000734 -0.000000131 -0.000000293 25 6 -0.000000717 -0.000000220 -0.000000252 26 6 -0.000001157 -0.000000127 -0.000000515 27 6 -0.000001155 -0.000000207 -0.000000471 28 6 -0.000000695 -0.000000437 -0.000000184 29 6 -0.000000227 -0.000000499 0.000000090 30 6 -0.000000255 -0.000000439 0.000000041 31 6 -0.000000680 -0.000000426 0.000000033 32 1 0.000000202 0.000000333 -0.000000048 33 1 0.000001242 -0.000000631 0.000000843 34 1 -0.000000096 0.000000923 -0.000000427 35 1 0.000001527 0.000001592 0.000000112 36 1 0.000000369 -0.000000551 0.000000383 37 1 -0.000001575 0.000000159 -0.000000816 38 1 -0.000001557 0.000000021 -0.000000746 39 1 -0.000001526 -0.000000139 -0.000000666 40 1 0.000000145 -0.000000656 0.000000333 41 1 0.000000114 -0.000000492 0.000000252 42 1 0.000000600 -0.000000861 0.000000622 43 1 -0.000000111 -0.000001018 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001917 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000021 Search for a local minimum. Step number 104 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 104 DE= 2.27D-12 DEPred=-2.23D-11 R=-1.02D-01 Trust test=-1.02D-01 RLast= 5.37D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 Eigenvalues --- 0.00050 0.00206 0.00210 0.00376 0.00919 Eigenvalues --- 0.01239 0.01527 0.01565 0.01594 0.01826 Eigenvalues --- 0.01868 0.01976 0.02008 0.02028 0.02112 Eigenvalues --- 0.02127 0.02157 0.02171 0.02192 0.02219 Eigenvalues --- 0.02228 0.02235 0.02257 0.02317 0.02434 Eigenvalues --- 0.02455 0.02536 0.02593 0.02636 0.02783 Eigenvalues --- 0.02861 0.03744 0.04219 0.05281 0.05624 Eigenvalues --- 0.05784 0.05907 0.06596 0.06740 0.07535 Eigenvalues --- 0.07830 0.08562 0.09195 0.10324 0.12614 Eigenvalues --- 0.13110 0.14316 0.15620 0.15899 0.15951 Eigenvalues --- 0.15998 0.16002 0.16014 0.16025 0.16128 Eigenvalues --- 0.16605 0.17789 0.19812 0.20487 0.21375 Eigenvalues --- 0.22010 0.22389 0.22913 0.23050 0.24007 Eigenvalues --- 0.24200 0.24320 0.24435 0.24707 0.24990 Eigenvalues --- 0.25201 0.25892 0.26232 0.27126 0.28362 Eigenvalues --- 0.29409 0.29821 0.30814 0.31912 0.32375 Eigenvalues --- 0.33175 0.33974 0.34456 0.35026 0.35108 Eigenvalues --- 0.35292 0.35370 0.35409 0.35473 0.35514 Eigenvalues --- 0.35544 0.35604 0.35765 0.35880 0.35934 Eigenvalues --- 0.36007 0.36189 0.36867 0.40470 0.42244 Eigenvalues --- 0.42759 0.43641 0.44379 0.46044 0.46472 Eigenvalues --- 0.46923 0.48066 0.48293 0.49578 0.49812 Eigenvalues --- 0.51214 0.51559 0.51997 0.53127 0.53538 Eigenvalues --- 0.54544 0.56508 0.56925 0.59132 0.60651 Eigenvalues --- 0.64965 0.67855 1.33756 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-9.14479734D-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: 0.81987 0.18013 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001326 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 -0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 -0.00000 0.00000 -0.00000 0.00000 2.54103 R4 2.55793 -0.00000 0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 -0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 0.00000 -0.00000 0.00000 0.00000 2.60609 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 -0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 -0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 -0.00000 -0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 0.00000 2.86524 R19 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96315 0.00000 -0.00000 -0.00000 -0.00000 2.96314 R22 2.77290 0.00000 -0.00000 0.00000 0.00000 2.77290 R23 2.79373 0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 -0.00000 -0.00000 0.00000 0.00000 2.77552 R25 2.98651 0.00000 0.00000 0.00000 0.00000 2.98652 R26 2.54025 0.00000 -0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 -0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 -0.00000 -0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 0.00000 0.00000 -0.00000 0.00000 2.05727 R31 2.51989 -0.00000 -0.00000 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-0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.968465D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733255 5.276107 7.319207 2 9 0 -1.124126 7.878318 3.771839 3 9 0 3.834261 9.718499 3.961293 4 8 0 3.139162 5.677381 4.877614 5 1 0 3.376271 5.429700 3.957915 6 7 0 5.318360 7.406722 0.969485 7 7 0 4.494897 6.002087 2.518930 8 7 0 4.996973 7.113134 3.110069 9 7 0 2.017027 7.547519 8.471827 10 7 0 -0.448364 9.374286 15.437605 11 6 0 4.707961 6.228371 1.237027 12 6 0 5.478143 7.936516 2.169333 13 6 0 4.934105 7.260008 4.554918 14 6 0 3.530498 6.987233 5.059297 15 6 0 2.380855 8.044490 4.920577 16 6 0 1.044655 7.520229 4.566580 17 6 0 0.090947 8.347762 4.105474 18 6 0 0.283550 9.778281 4.193670 19 6 0 1.559014 10.217545 4.182547 20 6 0 2.589638 9.395839 4.384419 21 6 0 3.039713 7.615074 6.291402 22 6 0 2.290622 6.927845 7.363304 23 6 0 1.090222 5.482056 8.895662 24 6 0 1.333299 6.743640 9.357390 25 6 0 0.942629 7.293543 10.668640 26 6 0 0.246547 6.522475 11.606378 27 6 0 -0.113334 7.052186 12.832521 28 6 0 0.220994 8.374228 13.142787 29 6 0 0.916089 9.154787 12.215170 30 6 0 1.270842 8.614315 10.991135 31 6 0 -0.149453 8.927605 14.412426 32 1 0 4.413002 5.519298 0.476837 33 1 0 5.925057 8.892355 2.399112 34 1 0 0.837723 6.466664 4.694961 35 1 0 -0.579306 10.398527 4.430214 36 1 0 3.646795 8.420230 6.691239 37 1 0 0.580705 4.667189 9.387370 38 1 0 -0.020399 5.496245 11.383014 39 1 0 -0.652365 6.446762 13.551789 40 1 0 1.175035 10.179345 12.455917 41 1 0 1.809203 9.212564 10.267181 42 1 0 5.278851 8.256580 4.810861 43 1 0 5.595447 6.522457 5.016065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245945 0.000000 3 F 5.951861 5.292236 0.000000 4 O 2.845869 4.923665 4.201600 0.000000 5 H 3.744512 5.126784 4.313185 0.981536 0.000000 6 N 7.596806 7.041393 4.061746 4.797187 4.075665 7 N 5.585371 6.055034 4.040863 2.739862 1.910400 8 N 5.634125 6.204135 2.977316 2.938889 2.485854 9 N 2.562883 5.662699 5.325449 4.204161 5.167988 10 N 9.352161 11.780691 12.254187 11.749505 12.726778 11 C 6.837294 6.569690 4.512867 4.002324 3.132811 12 C 6.900953 6.794215 3.014786 4.231939 3.728407 13 C 4.671466 6.139843 2.757939 2.414676 2.476547 14 C 3.356371 4.910917 2.959341 1.379081 1.913828 15 C 3.719778 3.692168 2.415558 2.485976 2.958833 16 C 3.617624 2.337403 3.602870 2.807096 3.190175 17 C 4.739231 1.344653 3.988998 4.125378 4.396613 18 C 5.669232 2.401948 3.558809 5.043776 5.341410 19 C 5.855493 3.583282 2.339818 4.857270 5.126045 20 C 5.130162 4.058346 1.353599 3.791061 4.065827 21 C 2.869491 4.873915 3.238072 2.400695 3.214699 22 C 1.743800 5.046040 4.663073 2.909009 3.875531 23 C 1.714968 6.074452 7.058696 4.514534 5.441517 24 C 2.543188 6.206836 6.649997 4.946356 5.920684 25 C 3.989215 7.223524 7.696132 6.400993 7.377693 26 C 4.705695 8.068274 9.029594 7.372765 8.335964 27 C 6.079554 9.154243 10.069330 8.703411 9.673078 28 C 6.767523 9.479976 9.958041 9.170702 10.148295 29 C 6.299394 8.779618 8.772683 8.418677 9.386747 30 C 4.984026 7.641714 7.563664 7.035008 8.002548 31 C 8.197059 10.736530 11.212567 10.596772 11.574232 32 H 7.352428 6.861617 5.487227 4.584157 3.633282 33 H 7.406470 7.252837 2.737582 4.923439 4.573419 34 H 3.017626 2.587232 4.482404 2.439867 2.839499 35 H 6.319287 2.661154 4.490200 6.026307 6.368586 36 H 3.733831 5.619453 3.028737 3.327183 4.060482 37 H 2.444679 6.689693 8.095905 5.282432 6.154315 38 H 4.431511 8.051241 9.368446 7.234353 8.165408 39 H 6.775448 9.895420 11.082043 9.497838 10.454986 40 H 7.123141 9.273299 8.913052 9.030844 9.981012 41 H 4.918537 7.250800 6.642368 6.581317 7.521476 42 H 5.267473 6.497751 2.223919 3.351864 3.512631 43 H 4.666302 6.967002 3.798553 2.601281 2.690454 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197790 6.630625 6.149571 0.000000 10 N 15.698819 14.237265 13.665016 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431814 12 C 1.321305 2.197955 1.339576 7.200838 14.602661 13 C 3.608948 2.433211 1.453655 4.892257 12.323718 14 C 4.483190 2.890336 2.442518 3.774901 11.368317 15 C 4.964556 3.795852 3.315032 3.604265 10.971815 16 C 5.587176 4.289732 4.231781 4.024575 11.128603 17 C 6.168130 5.235846 5.155990 4.838926 11.391304 18 C 6.431872 5.899139 5.522097 5.126780 11.274972 19 C 5.688337 5.399733 4.754697 5.073139 11.463725 20 C 4.802529 4.315972 3.553867 4.522287 11.463108 21 C 5.792965 4.353255 3.768779 2.409295 9.945579 22 C 7.090659 5.402205 5.044668 1.299105 8.870257 23 C 9.187262 7.247410 7.169115 2.303202 7.766191 24 C 9.310067 7.570346 7.251762 1.377653 6.860295 25 C 10.641120 8.983554 8.579175 2.458622 5.385850 26 C 11.817304 10.044948 9.752061 3.743090 4.826389 27 C 13.052227 11.344984 10.983853 4.878467 3.505832 28 C 13.232857 11.694428 11.182834 5.072184 2.591206 29 C 12.202506 10.805760 10.184539 4.219951 3.506280 30 C 10.875392 9.433797 8.845835 2.835799 4.827455 31 C 14.591872 13.099003 12.550748 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589193 16.196246 33 H 2.149191 3.226975 2.128950 7.345690 14.520850 34 H 5.902457 4.280872 4.497685 4.101673 11.203245 35 H 7.463914 6.980632 6.605413 5.586039 11.055717 36 H 6.046470 4.896412 4.044287 2.566762 9.704611 37 H 10.040479 8.017377 8.055470 3.346273 7.734409 38 H 11.857229 9.960711 9.809688 4.102906 5.626906 39 H 13.960138 12.182611 11.890693 5.843229 3.488311 40 H 12.521690 11.278949 10.552428 4.848550 3.489127 41 H 10.100614 8.806561 8.111334 2.457410 5.644116 42 H 3.934462 3.309119 2.068724 4.954285 12.123446 43 H 4.151327 2.778072 2.083241 5.079186 12.380189 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070877 3.611973 1.516218 0.000000 15 C 4.720408 4.144176 2.695960 1.568029 0.000000 16 C 5.116115 5.057263 3.898163 2.589647 1.478376 17 C 5.834091 5.739307 4.984113 3.819860 2.449499 18 C 6.396797 5.871442 5.300930 4.368287 2.816579 19 C 5.874135 4.961421 4.502990 3.884631 2.437680 20 C 4.942288 3.921694 3.176061 2.672463 1.468741 21 C 5.500245 4.800075 2.594257 1.467357 1.580396 22 C 6.622995 6.176977 3.871094 2.617110 2.687369 23 C 8.502924 8.397721 6.064537 4.789384 4.902357 24 C 8.808753 8.382770 6.024631 4.833282 4.740769 25 C 10.211153 9.655181 7.301411 6.185112 5.972658 26 C 11.292216 10.882413 8.499425 7.339250 7.181346 27 C 12.584873 12.072706 9.697347 8.585146 8.354909 28 C 12.902895 12.175627 9.859330 8.844172 8.507553 29 C 11.977555 11.100241 8.855173 7.920854 7.522591 30 C 10.613629 9.797192 7.528514 6.552872 6.197459 31 C 14.299352 13.510937 11.215788 10.236605 9.862937 32 H 1.080589 3.137197 4.464567 4.892094 5.500276 33 H 3.150964 1.079889 2.879938 4.054626 4.431482 34 H 5.195463 5.483863 4.174848 2.766726 2.218490 35 H 7.452639 6.918509 6.345356 5.378026 3.813725 36 H 5.973169 4.902595 2.750845 2.174911 2.208852 37 H 9.268205 9.315227 7.001957 5.728534 5.882087 38 H 11.217596 11.003672 8.618635 7.404142 7.350011 39 H 13.432578 13.013946 10.621379 9.482134 9.287140 40 H 12.407871 11.373690 9.223824 8.393317 7.924200 41 H 9.942429 8.981345 6.797605 5.919207 5.502486 42 H 4.148715 2.668301 1.085132 2.174787 2.907817 43 H 3.892975 3.180756 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743037 4.083672 3.662321 2.647692 22 C 3.118496 4.179496 4.711677 4.634069 3.879969 23 C 4.785099 5.670689 6.420047 6.697617 6.157699 24 C 4.861920 5.630210 6.080709 6.236823 5.774339 25 C 6.107121 6.701633 6.966602 7.141367 6.828156 26 C 7.154805 7.721362 8.096288 8.395795 8.118065 27 C 8.359771 8.825055 9.067461 9.361533 9.174377 28 C 8.657890 9.038287 9.058806 9.245216 9.130344 29 C 7.822355 8.191417 8.070521 8.128089 8.011213 30 C 6.520972 6.991103 6.966713 7.000732 6.782234 31 C 10.017348 10.326047 10.263240 10.451470 10.405901 32 H 5.663522 6.312477 7.000439 6.629559 5.798398 33 H 5.513527 6.102876 5.985976 4.898888 3.914072 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181819 1.088659 2.160210 3.324107 36 H 3.477831 4.397213 4.403813 3.725950 2.718604 37 H 5.620952 6.456385 7.292879 7.671618 7.171155 38 H 7.189897 7.817041 8.373463 8.753968 8.426118 39 H 9.206855 9.664324 9.977442 10.338844 10.161118 40 H 8.326436 8.617415 8.319875 8.282364 8.231893 41 H 5.995447 6.454991 6.287701 6.172143 5.937134 42 H 4.304684 5.236433 5.258282 4.251747 2.951547 43 H 4.680523 5.870301 6.284343 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365238 0.000000 25 C 4.864294 3.588323 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975517 4.405987 3.776835 2.419854 28 C 7.447346 6.306965 5.211362 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331458 7.342474 9.050904 9.478808 10.911657 33 H 5.010647 6.458454 8.786976 8.609231 9.786005 34 H 2.952326 3.073053 4.321932 4.696866 6.031548 35 H 4.930408 5.374489 6.848302 6.425988 7.132683 36 H 1.084756 2.125581 4.475312 3.907887 4.939804 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869495 5.064266 4.650159 3.401998 40 H 6.932082 6.144225 5.894670 4.629254 3.402385 41 H 4.457909 3.726152 4.039145 2.673909 2.143539 42 H 2.759941 4.148496 6.475198 6.207036 7.351451 43 H 3.058116 4.073787 6.035790 6.087851 7.361718 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384276 0.000000 31 C 3.716904 2.452468 1.433680 2.452534 3.717610 32 H 11.926121 13.247656 13.643674 12.776291 11.401874 33 H 11.074094 12.194442 12.175030 11.023322 9.775576 34 H 6.936878 8.213844 8.682449 7.986594 6.666468 35 H 8.197752 9.056152 8.980378 8.024253 7.046427 36 H 6.270706 7.329766 7.304841 6.205654 4.916496 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631932 9.740290 9.747654 8.640848 7.374815 43 H 8.487811 9.693697 9.917530 8.980682 7.666781 31 32 33 34 35 31 C 0.000000 32 H 15.054340 0.000000 33 H 13.461821 4.166409 0.000000 34 H 10.072729 5.610052 6.085711 0.000000 35 H 10.099155 8.022418 6.978587 4.187793 0.000000 36 H 8.618913 6.900816 4.882185 3.961368 5.185154 37 H 6.628382 9.737052 9.759605 5.032184 7.665980 38 H 4.579107 11.772861 11.295686 6.812352 8.525619 39 H 2.673611 14.052490 13.176707 8.981322 9.941072 40 H 2.673770 13.255143 11.196356 8.609891 8.218130 41 H 4.593537 10.782894 8.885342 6.287557 6.417294 42 H 11.050195 5.198669 2.576495 4.789661 6.249067 43 H 11.272985 4.796780 3.545914 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634061 2.243045 0.000000 39 H 8.333337 4.693583 2.450805 0.000000 40 H 6.514261 6.336645 4.950920 4.297965 0.000000 41 H 4.097793 4.789959 4.289936 4.949507 2.475359 42 H 2.495237 7.476680 8.882269 10.717210 8.887363 43 H 3.194525 6.906372 8.551542 10.578254 9.394906 41 42 43 41 H 0.000000 42 H 6.536344 0.000000 43 H 7.010459 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202189 0.0637652 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4150467684 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000010 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3426 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2119. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1162 218. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 A.U. after 3 cycles NFock= 3 Conv=0.37D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001023 0.000000135 -0.000000528 2 9 0.000000580 0.000001900 -0.000000503 3 9 0.000001428 -0.000000071 0.000000660 4 8 -0.000000437 0.000000009 -0.000000199 5 1 -0.000000390 0.000000073 -0.000000232 6 7 0.000000894 -0.000000150 0.000000530 7 7 0.000000023 -0.000000153 0.000000066 8 7 0.000000433 -0.000000380 0.000000371 9 7 -0.000000179 -0.000000256 -0.000000031 10 7 -0.000000639 -0.000000550 0.000000008 11 6 0.000000389 0.000000075 0.000000117 12 6 0.000000898 -0.000000397 0.000000534 13 6 0.000000233 -0.000000666 0.000000398 14 6 0.000000063 -0.000000180 0.000000139 15 6 0.000000392 0.000000199 0.000000155 16 6 0.000000370 0.000000895 -0.000000174 17 6 0.000000871 0.000001394 -0.000000162 18 6 0.000001279 0.000001244 0.000000114 19 6 0.000001387 0.000000855 0.000000359 20 6 0.000001136 0.000000220 0.000000493 21 6 0.000000091 -0.000000243 0.000000135 22 6 -0.000000339 -0.000000130 -0.000000148 23 6 -0.000001195 0.000000041 -0.000000592 24 6 -0.000000741 -0.000000134 -0.000000279 25 6 -0.000000728 -0.000000225 -0.000000250 26 6 -0.000001206 -0.000000123 -0.000000496 27 6 -0.000001151 -0.000000175 -0.000000450 28 6 -0.000000679 -0.000000390 -0.000000125 29 6 -0.000000237 -0.000000538 0.000000140 30 6 -0.000000240 -0.000000397 0.000000067 31 6 -0.000000645 -0.000000569 -0.000000281 32 1 0.000000207 0.000000316 -0.000000022 33 1 0.000001241 -0.000000664 0.000000854 34 1 -0.000000088 0.000001006 -0.000000427 35 1 0.000001547 0.000001564 0.000000062 36 1 0.000000363 -0.000000555 0.000000388 37 1 -0.000001581 0.000000164 -0.000000808 38 1 -0.000001565 0.000000026 -0.000000756 39 1 -0.000001517 -0.000000133 -0.000000676 40 1 0.000000163 -0.000000672 0.000000334 41 1 0.000000113 -0.000000497 0.000000246 42 1 0.000000605 -0.000000849 0.000000626 43 1 -0.000000123 -0.000001021 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001900 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000038 Search for a local minimum. Step number 105 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 105 DE= 2.27D-12 DEPred=-3.97D-12 R=-5.73D-01 Trust test=-5.73D-01 RLast= 3.59D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 Eigenvalues --- 0.00053 0.00204 0.00306 0.00351 0.00935 Eigenvalues --- 0.01230 0.01504 0.01542 0.01592 0.01827 Eigenvalues --- 0.01868 0.01973 0.02007 0.02040 0.02113 Eigenvalues --- 0.02131 0.02152 0.02171 0.02189 0.02218 Eigenvalues --- 0.02230 0.02235 0.02260 0.02308 0.02428 Eigenvalues --- 0.02457 0.02537 0.02589 0.02634 0.02790 Eigenvalues --- 0.02893 0.03743 0.04207 0.05260 0.05623 Eigenvalues --- 0.05770 0.05890 0.06557 0.06750 0.07533 Eigenvalues --- 0.07782 0.08527 0.09174 0.10261 0.12532 Eigenvalues --- 0.13037 0.14278 0.15564 0.15896 0.15946 Eigenvalues --- 0.15991 0.16000 0.16007 0.16025 0.16121 Eigenvalues --- 0.16561 0.17753 0.19777 0.20447 0.21380 Eigenvalues --- 0.22005 0.22361 0.22906 0.23070 0.24006 Eigenvalues --- 0.24162 0.24318 0.24408 0.24690 0.24986 Eigenvalues --- 0.25186 0.25864 0.26124 0.27061 0.28364 Eigenvalues --- 0.29259 0.29780 0.30737 0.31904 0.32383 Eigenvalues --- 0.33155 0.33985 0.34424 0.35028 0.35099 Eigenvalues --- 0.35285 0.35365 0.35411 0.35471 0.35504 Eigenvalues --- 0.35539 0.35600 0.35751 0.35888 0.35937 Eigenvalues --- 0.36004 0.36190 0.36834 0.40452 0.42244 Eigenvalues --- 0.42760 0.43412 0.44311 0.46043 0.46390 Eigenvalues --- 0.46899 0.48017 0.48292 0.49463 0.49782 Eigenvalues --- 0.51148 0.51505 0.52014 0.53117 0.53816 Eigenvalues --- 0.54466 0.56515 0.57154 0.59154 0.60659 Eigenvalues --- 0.64951 0.67772 1.29625 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-3.33520186D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.27684837D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003516 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 0.00000 0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 -0.00000 0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 0.00000 0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96314 -0.00000 0.00000 0.00000 0.00000 2.96315 R22 2.77290 -0.00000 0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 -0.00000 0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 0.00000 0.00000 -0.00000 -0.00000 2.77552 R25 2.98652 0.00000 0.00000 0.00000 0.00000 2.98652 R26 2.54025 -0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 -0.00000 0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 -0.00000 0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 0.00000 0.00000 0.00000 0.00000 2.51989 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64456 0.00000 0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 0.00000 0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 -0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 -0.00000 0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 -0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79617 -0.00000 0.00000 -0.00000 -0.00000 1.79617 A5 1.90787 -0.00000 0.00000 0.00000 0.00000 1.90787 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99788 0.00000 0.00000 0.00000 0.00000 1.99788 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 0.00000 0.00000 -0.00000 -0.00000 1.93104 A16 1.88966 -0.00000 0.00000 0.00000 0.00000 1.88966 A17 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A18 1.96153 -0.00000 0.00000 0.00000 0.00000 1.96153 A19 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A20 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A21 1.97114 0.00000 0.00000 -0.00000 -0.00000 1.97114 A22 2.00502 -0.00000 0.00000 -0.00000 -0.00000 2.00502 A23 2.00656 0.00000 0.00000 -0.00000 -0.00000 2.00656 A24 2.12703 -0.00000 0.00000 0.00000 0.00000 2.12703 A25 2.10828 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2.10873 A44 2.18929 0.00000 0.00000 0.00000 0.00000 2.18929 A45 2.02629 -0.00000 0.00000 -0.00000 -0.00000 2.02629 A46 2.14644 0.00000 0.00000 0.00000 0.00000 2.14644 A47 1.92981 0.00000 0.00000 -0.00000 -0.00000 1.92981 A48 1.94080 -0.00000 0.00000 -0.00000 -0.00000 1.94080 A49 1.98896 0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19489 0.00000 0.00000 0.00000 0.00000 2.19489 A51 2.09906 -0.00000 0.00000 -0.00000 -0.00000 2.09906 A52 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A53 2.10020 0.00000 0.00000 -0.00000 -0.00000 2.10020 A54 2.24915 0.00000 0.00000 0.00000 0.00000 2.24915 A55 1.99344 -0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07772 -0.00000 0.00000 -0.00000 -0.00000 2.07772 A57 2.21202 0.00000 0.00000 0.00000 0.00000 2.21202 A58 2.12018 0.00000 0.00000 0.00000 0.00000 2.12018 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07434 -0.00000 0.00000 0.00000 0.00000 2.07434 A61 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A62 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A64 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 -0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09413 0.00000 0.00000 -0.00000 -0.00000 2.09413 A67 2.09400 0.00000 0.00000 0.00000 0.00000 2.09400 A68 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09017 0.00000 0.00000 -0.00000 -0.00000 2.09017 A71 2.09369 0.00000 0.00000 -0.00000 -0.00000 2.09369 A72 2.09932 -0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 -0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 0.00000 -0.00000 -0.00000 2.07645 A75 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A76 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00920 0.00000 0.00000 0.00000 0.00000 0.00920 D2 3.12516 -0.00000 0.00000 0.00000 0.00000 3.12517 D3 -0.00783 -0.00000 0.00000 -0.00000 -0.00000 -0.00783 D4 3.14005 0.00000 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-2.56369 D41 2.45032 -0.00000 0.00000 -0.00001 -0.00001 2.45032 D42 -0.07523 0.00000 0.00000 -0.00000 -0.00000 -0.07523 D43 0.10053 0.00000 0.00000 0.00001 0.00001 0.10053 D44 2.67384 -0.00000 0.00000 0.00000 0.00000 2.67384 D45 -2.36174 0.00000 0.00000 0.00000 0.00000 -2.36174 D46 0.21157 -0.00000 0.00000 0.00000 0.00000 0.21157 D47 -2.85263 0.00000 0.00000 0.00001 0.00001 -2.85262 D48 0.30340 0.00000 0.00000 0.00000 0.00000 0.30341 D49 -0.25728 0.00000 0.00000 0.00000 0.00000 -0.25728 D50 2.89876 -0.00000 0.00000 0.00000 0.00000 2.89876 D51 2.32185 0.00000 0.00000 0.00001 0.00001 2.32186 D52 -0.80530 0.00000 0.00000 0.00000 0.00000 -0.80529 D53 0.03046 -0.00000 0.00000 -0.00001 -0.00001 0.03045 D54 3.04216 -0.00000 0.00000 -0.00001 -0.00001 3.04216 D55 -2.52106 -0.00000 0.00000 -0.00001 -0.00001 -2.52106 D56 0.49064 -0.00000 0.00000 -0.00000 -0.00000 0.49064 D57 1.19109 -0.00000 0.00000 -0.00001 -0.00001 1.19108 D58 -2.08039 -0.00000 0.00000 -0.00001 -0.00001 -2.08040 D59 -0.21495 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0.00000 0.00000 0.00015 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D100 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D104 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 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 0.000150 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.315996D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733206 5.276127 7.319192 2 9 0 -1.124122 7.878282 3.771771 3 9 0 3.834247 9.718507 3.961300 4 8 0 3.139163 5.677386 4.877623 5 1 0 3.376282 5.429702 3.957927 6 7 0 5.318382 7.406724 0.969504 7 7 0 4.494920 6.002088 2.518949 8 7 0 4.996981 7.113143 3.110087 9 7 0 2.017012 7.547526 8.471828 10 7 0 -0.448293 9.374264 15.437644 11 6 0 4.707992 6.228369 1.237047 12 6 0 5.478150 7.936525 2.169351 13 6 0 4.934099 7.260023 4.554935 14 6 0 3.530489 6.987242 5.059302 15 6 0 2.380839 8.044489 4.920565 16 6 0 1.044648 7.520216 4.566551 17 6 0 0.090942 8.347738 4.105424 18 6 0 0.283532 9.778259 4.193613 19 6 0 1.558992 10.217535 4.182509 20 6 0 2.589620 9.395838 4.384403 21 6 0 3.039686 7.615085 6.291398 22 6 0 2.290594 6.927856 7.363299 23 6 0 1.090183 5.482072 8.895652 24 6 0 1.333279 6.743649 9.357388 25 6 0 0.942625 7.293547 10.668645 26 6 0 0.246526 6.522485 11.606375 27 6 0 -0.113337 7.052191 12.832527 28 6 0 0.221028 8.374219 13.142809 29 6 0 0.916140 9.154771 12.215199 30 6 0 1.270874 8.614306 10.991156 31 6 0 -0.149399 8.927589 14.412456 32 1 0 4.413046 5.519290 0.476858 33 1 0 5.925054 8.892369 2.399129 34 1 0 0.837722 6.466650 4.694935 35 1 0 -0.579334 10.398499 4.430136 36 1 0 3.646759 8.420249 6.691236 37 1 0 0.580659 4.667207 9.387357 38 1 0 -0.020450 5.496265 11.382999 39 1 0 -0.652382 6.446771 13.551789 40 1 0 1.175114 10.179320 12.455959 41 1 0 1.809248 9.212549 10.267208 42 1 0 5.278837 8.256597 4.810877 43 1 0 5.595441 6.522477 5.016091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245925 0.000000 3 F 5.951854 5.292237 0.000000 4 O 2.845872 4.923662 4.201601 0.000000 5 H 3.744514 5.126776 4.313189 0.981536 0.000000 6 N 7.596807 7.041372 4.061754 4.797186 4.075665 7 N 5.585376 6.055022 4.040871 2.739863 1.910402 8 N 5.634131 6.204125 2.977321 2.938889 2.485855 9 N 2.562883 5.662742 5.325445 4.204159 5.167987 10 N 9.352161 11.780801 12.254187 11.749502 12.726776 11 C 6.837296 6.569672 4.512876 4.002324 3.132812 12 C 6.900956 6.794199 3.014790 4.231938 3.728407 13 C 4.671475 6.139839 2.757938 2.414676 2.476547 14 C 3.356374 4.910916 2.959340 1.379081 1.913828 15 C 3.719768 3.692168 2.415558 2.485976 2.958833 16 C 3.617607 2.337402 3.602871 2.807094 3.190171 17 C 4.739213 1.344653 3.988999 4.125376 4.396607 18 C 5.669216 2.401948 3.558809 5.043775 5.341405 19 C 5.855481 3.583282 2.339818 4.857270 5.126044 20 C 5.130151 4.058346 1.353599 3.791061 4.065828 21 C 2.869491 4.873919 3.238065 2.400694 3.214698 22 C 1.743800 5.046054 4.663067 2.909009 3.875531 23 C 1.714968 6.074464 7.058690 4.514535 5.441518 24 C 2.543188 6.206877 6.649992 4.946355 5.920684 25 C 3.989215 7.223588 7.696128 6.400992 7.377692 26 C 4.705695 8.068325 9.029589 7.372765 8.335965 27 C 6.079554 9.154311 10.069326 8.703410 9.673078 28 C 6.767523 9.480070 9.958040 9.170699 10.148294 29 C 6.299394 8.779725 8.772685 8.418674 9.386745 30 C 4.984025 7.641809 7.563664 7.035005 8.002547 31 C 8.197059 10.736634 11.212567 10.596769 11.574231 32 H 7.352429 6.861598 5.487238 4.584158 3.633283 33 H 7.406472 7.252820 2.737582 4.923437 4.573419 34 H 3.017609 2.587232 4.482405 2.439865 2.839494 35 H 6.319271 2.661153 4.490200 6.026307 6.368582 36 H 3.733834 5.619458 3.028725 3.327182 4.060481 37 H 2.444679 6.689700 8.095898 5.282434 6.154317 38 H 4.431512 8.051266 9.368438 7.234354 8.165410 39 H 6.775448 9.895479 11.082038 9.497838 10.454986 40 H 7.123141 9.273423 8.913056 9.030840 9.981010 41 H 4.918537 7.250905 6.642370 6.581313 7.521473 42 H 5.267481 6.497749 2.223916 3.351864 3.512631 43 H 4.666318 6.966998 3.798552 2.601279 2.690453 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197788 6.630624 6.149567 0.000000 10 N 15.698816 14.237261 13.665004 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431814 12 C 1.321305 2.197955 1.339576 7.200834 14.602651 13 C 3.608948 2.433211 1.453655 4.892249 12.323697 14 C 4.483188 2.890337 2.442517 3.774899 11.368313 15 C 4.964553 3.795853 3.315032 3.604277 10.971838 16 C 5.587167 4.289727 4.231777 4.024602 11.128657 17 C 6.168114 5.235838 5.155982 4.838964 11.391389 18 C 6.431856 5.899132 5.522091 5.126817 11.275061 19 C 5.688328 5.399731 4.754694 5.073164 11.463785 20 C 4.802526 4.315973 3.553867 4.522297 11.463136 21 C 5.792963 4.353256 3.768779 2.409295 9.945578 22 C 7.090658 5.402206 5.044668 1.299105 8.870257 23 C 9.187262 7.247413 7.169116 2.303202 7.766191 24 C 9.310065 7.570346 7.251759 1.377653 6.860294 25 C 10.641118 8.983553 8.579170 2.458622 5.385850 26 C 11.817302 10.044948 9.752057 3.743090 4.826389 27 C 13.052225 11.344983 10.983848 4.878467 3.505831 28 C 13.232854 11.694424 11.182824 5.072184 2.591206 29 C 12.202502 10.805755 10.184527 4.219951 3.506280 30 C 10.875389 9.433793 8.845825 2.835799 4.827455 31 C 14.591869 13.098999 12.550737 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589195 16.196251 33 H 2.149191 3.226975 2.128950 7.345683 14.520834 34 H 5.902448 4.280867 4.497681 4.101699 11.203296 35 H 7.463896 6.980625 6.605406 5.586084 11.055833 36 H 6.046468 4.896413 4.044287 2.566754 9.704599 37 H 10.040480 8.017380 8.055472 3.346273 7.734409 38 H 11.857228 9.960713 9.809689 4.102906 5.626905 39 H 13.960137 12.182611 11.890689 5.843229 3.488311 40 H 12.521685 11.278942 10.552414 4.848549 3.489127 41 H 10.100610 8.806555 8.111321 2.457409 5.644116 42 H 3.934462 3.309119 2.068724 4.954276 12.123423 43 H 4.151328 2.778070 2.083241 5.079172 12.380152 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070877 3.611972 1.516218 0.000000 15 C 4.720406 4.144173 2.695961 1.568029 0.000000 16 C 5.116107 5.057254 3.898161 2.589647 1.478376 17 C 5.834078 5.739293 4.984110 3.819859 2.449499 18 C 6.396785 5.871429 5.300929 4.368287 2.816579 19 C 5.874129 4.961412 4.502991 3.884632 2.437681 20 C 4.942288 3.921691 3.176062 2.672463 1.468741 21 C 5.500245 4.800073 2.594258 1.467356 1.580396 22 C 6.622995 6.176975 3.871093 2.617110 2.687371 23 C 8.502925 8.397721 6.064538 4.789385 4.902356 24 C 8.808754 8.382767 6.024625 4.833282 4.740777 25 C 10.211153 9.655175 7.301400 6.185111 5.972672 26 C 11.292217 10.882409 8.499419 7.339249 7.181355 27 C 12.584874 12.072700 9.697336 8.585145 8.354922 28 C 12.902895 12.175618 9.859313 8.844169 8.507574 29 C 11.977554 11.100231 8.855152 7.920850 7.522617 30 C 10.613629 9.797183 7.528495 6.552868 6.197482 31 C 14.299352 13.510927 11.215768 10.236602 9.862960 32 H 1.080589 3.137197 4.464567 4.892094 5.500275 33 H 3.150964 1.079889 2.879939 4.054624 4.431478 34 H 5.195455 5.483856 4.174846 2.766726 2.218490 35 H 7.452625 6.918496 6.345357 5.378027 3.813726 36 H 5.973168 4.902594 2.750846 2.174911 2.208851 37 H 9.268207 9.315228 7.001960 5.728536 5.882085 38 H 11.217597 11.003671 8.618634 7.404142 7.350013 39 H 13.432579 13.013941 10.621371 9.482133 9.287150 40 H 12.407870 11.373678 9.223798 8.393312 7.924231 41 H 9.942427 8.981334 6.797582 5.919201 5.502515 42 H 4.148715 2.668301 1.085132 2.174787 2.907819 43 H 3.892974 3.180757 1.092709 2.117049 3.557992 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772647 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333470 0.000000 21 C 2.638991 3.743041 4.083676 3.662324 2.647691 22 C 3.118504 4.179507 4.711688 4.634075 3.879970 23 C 4.785103 5.670697 6.420053 6.697620 6.157697 24 C 4.861942 5.630243 6.080741 6.236843 5.774346 25 C 6.107155 6.701683 6.966653 7.141399 6.828171 26 C 7.154830 7.721401 8.096325 8.395818 8.118074 27 C 8.359804 8.825106 9.067513 9.361565 9.174391 28 C 8.657937 9.038360 9.058882 9.245266 9.130367 29 C 7.822410 8.191502 8.070612 8.128151 8.011243 30 C 6.521024 6.991180 6.966794 7.000788 6.782260 31 C 10.017400 10.326128 10.263325 10.451526 10.405927 32 H 5.663515 6.312463 7.000427 6.629554 5.798398 33 H 5.513519 6.102863 5.985963 4.898878 3.914067 34 H 1.081342 2.108008 3.394880 3.853823 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477833 4.397217 4.403818 3.725952 2.718602 37 H 5.620953 6.456388 7.292882 7.671618 7.171152 38 H 7.189908 7.817059 8.373479 8.753976 8.426118 39 H 9.206883 9.664368 9.977485 10.338871 10.161128 40 H 8.326500 8.617514 8.319984 8.282439 8.231930 41 H 5.995506 6.455080 6.287797 6.172211 5.937168 42 H 4.304685 5.236433 5.258284 4.251749 2.951549 43 H 4.680522 5.870298 6.284343 5.535452 4.205971 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615456 2.219634 1.365238 0.000000 25 C 4.864293 3.588324 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283184 5.975517 4.405987 3.776835 2.419854 28 C 7.447345 6.306965 5.211362 4.269107 2.794645 29 C 6.478542 5.512641 4.953626 3.762260 2.420059 30 C 5.120045 4.128594 3.772887 2.484441 1.398630 31 C 8.822954 7.722896 6.621426 5.702775 4.228325 32 H 6.331457 7.342474 9.050906 9.478810 10.911661 33 H 5.010645 6.458451 8.786974 8.609226 9.785997 34 H 2.952328 3.073062 4.321938 4.696890 6.031582 35 H 4.930415 5.374504 6.848312 6.426028 7.132748 36 H 1.084756 2.125579 4.475312 3.907882 4.939796 37 H 4.931710 3.482991 1.079534 2.208833 2.944551 38 H 6.306999 4.852666 2.724079 2.737088 2.160564 39 H 8.228584 6.869495 5.064266 4.650159 3.401998 40 H 6.932080 6.144224 5.894670 4.629254 3.402385 41 H 4.457907 3.726151 4.039144 2.673909 2.143539 42 H 2.759942 4.148495 6.475199 6.207029 7.351439 43 H 3.058117 4.073786 6.035792 6.087840 7.361699 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421107 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717609 32 H 11.926125 13.247660 13.643678 12.776296 11.401878 33 H 11.074088 12.194434 12.175017 11.023307 9.775563 34 H 6.936904 8.213877 8.682494 7.986646 6.666516 35 H 8.197801 9.056220 8.980477 8.024370 7.046531 36 H 6.270701 7.329758 7.304830 6.205640 4.916482 37 H 2.911656 4.247231 5.289110 5.314835 4.316035 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631924 9.740278 9.747634 8.640824 7.374793 43 H 8.487799 9.693679 9.917500 8.980645 7.666748 31 32 33 34 35 31 C 0.000000 32 H 15.054345 0.000000 33 H 13.461807 4.166409 0.000000 34 H 10.072778 5.610045 6.085703 0.000000 35 H 10.099264 8.022403 6.978573 4.187793 0.000000 36 H 8.618901 6.900816 4.882183 3.961370 5.185163 37 H 6.628383 9.737055 9.759605 5.032187 7.665986 38 H 4.579107 11.772864 11.295683 6.812364 8.525641 39 H 2.673611 14.052494 13.176700 8.981351 9.941129 40 H 2.673770 13.255148 11.196339 8.609950 8.218270 41 H 4.593537 10.782898 8.885327 6.287611 6.417415 42 H 11.050173 5.198670 2.576495 4.789661 6.249070 43 H 11.272951 4.796779 3.545917 4.768873 7.314010 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634059 2.243046 0.000000 39 H 8.333331 4.693584 2.450806 0.000000 40 H 6.514245 6.336645 4.950920 4.297964 0.000000 41 H 4.097775 4.789959 4.289936 4.949507 2.475359 42 H 2.495238 7.476682 8.882267 10.717200 8.887333 43 H 3.194528 6.906376 8.551541 10.578240 9.394861 41 42 43 41 H 0.000000 42 H 6.536317 0.000000 43 H 7.010419 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202176 0.0637650 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4141845862 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000013 0.000003 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1752. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2227 184. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1752. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2463 1664. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000950 0.000000084 -0.000000501 2 9 0.000000615 0.000001921 -0.000000458 3 9 0.000001202 -0.000000163 0.000000705 4 8 -0.000000444 -0.000000018 -0.000000235 5 1 -0.000000391 0.000000082 -0.000000205 6 7 0.000000854 -0.000000156 0.000000454 7 7 0.000000055 -0.000000102 0.000000092 8 7 0.000000353 -0.000000411 0.000000331 9 7 -0.000000311 -0.000000213 -0.000000072 10 7 -0.000000705 -0.000000499 0.000000035 11 6 0.000000388 0.000000100 0.000000138 12 6 0.000000941 -0.000000455 0.000000633 13 6 0.000000286 -0.000000662 0.000000435 14 6 -0.000000002 -0.000000272 0.000000055 15 6 0.000000601 0.000000469 0.000000113 16 6 0.000000343 0.000000859 -0.000000195 17 6 0.000000731 0.000001389 -0.000000203 18 6 0.000001301 0.000001263 0.000000107 19 6 0.000001596 0.000000680 0.000000446 20 6 0.000001174 0.000000367 0.000000302 21 6 0.000000116 -0.000000263 0.000000214 22 6 -0.000000320 -0.000000126 -0.000000088 23 6 -0.000001150 0.000000024 -0.000000540 24 6 -0.000000735 -0.000000149 -0.000000302 25 6 -0.000000714 -0.000000229 -0.000000254 26 6 -0.000001179 -0.000000156 -0.000000465 27 6 -0.000001157 -0.000000204 -0.000000470 28 6 -0.000000691 -0.000000384 -0.000000160 29 6 -0.000000240 -0.000000527 0.000000103 30 6 -0.000000244 -0.000000369 0.000000058 31 6 -0.000000604 -0.000000605 -0.000000262 32 1 0.000000189 0.000000331 -0.000000030 33 1 0.000001242 -0.000000646 0.000000842 34 1 -0.000000097 0.000000945 -0.000000423 35 1 0.000001515 0.000001596 0.000000128 36 1 0.000000369 -0.000000559 0.000000377 37 1 -0.000001580 0.000000168 -0.000000819 38 1 -0.000001550 0.000000028 -0.000000747 39 1 -0.000001521 -0.000000141 -0.000000677 40 1 0.000000140 -0.000000654 0.000000317 41 1 0.000000107 -0.000000497 0.000000257 42 1 0.000000597 -0.000000851 0.000000617 43 1 -0.000000127 -0.000000996 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001921 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000035 Search for a local minimum. Step number 106 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 106 DE= 4.55D-12 DEPred=-1.32D-11 R=-3.46D-01 Trust test=-3.46D-01 RLast= 8.11D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 Eigenvalues --- 0.00043 0.00205 0.00223 0.00354 0.00942 Eigenvalues --- 0.01197 0.01523 0.01559 0.01589 0.01826 Eigenvalues --- 0.01866 0.01974 0.02010 0.02030 0.02113 Eigenvalues --- 0.02128 0.02159 0.02172 0.02192 0.02219 Eigenvalues --- 0.02230 0.02235 0.02257 0.02314 0.02430 Eigenvalues --- 0.02458 0.02537 0.02588 0.02635 0.02807 Eigenvalues --- 0.02864 0.03768 0.04240 0.05269 0.05621 Eigenvalues --- 0.05793 0.05895 0.06568 0.06745 0.07534 Eigenvalues --- 0.07809 0.08541 0.09178 0.10205 0.12522 Eigenvalues --- 0.13127 0.14263 0.15595 0.15895 0.15951 Eigenvalues --- 0.15994 0.16005 0.16008 0.16026 0.16120 Eigenvalues --- 0.16585 0.17762 0.19769 0.20442 0.21360 Eigenvalues --- 0.22002 0.22389 0.22880 0.23065 0.23966 Eigenvalues --- 0.24163 0.24320 0.24440 0.24673 0.24987 Eigenvalues --- 0.25193 0.25885 0.26167 0.27191 0.28374 Eigenvalues --- 0.29321 0.29803 0.30816 0.31910 0.32311 Eigenvalues --- 0.33144 0.34000 0.34457 0.35023 0.35115 Eigenvalues --- 0.35299 0.35365 0.35412 0.35474 0.35498 Eigenvalues --- 0.35539 0.35604 0.35760 0.35896 0.35948 Eigenvalues --- 0.36007 0.36194 0.36787 0.40514 0.42261 Eigenvalues --- 0.42760 0.43578 0.44006 0.46045 0.46432 Eigenvalues --- 0.46919 0.48130 0.48301 0.49502 0.49858 Eigenvalues --- 0.51202 0.51553 0.51989 0.53053 0.53567 Eigenvalues --- 0.54582 0.56513 0.57053 0.59120 0.60677 Eigenvalues --- 0.64936 0.67787 1.32895 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-2.84059554D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37313 0.62687 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001418 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 -0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 -0.00000 0.00000 -0.00000 0.00000 2.54103 R4 2.55793 -0.00000 -0.00000 0.00000 -0.00000 2.55793 R5 1.85483 -0.00000 0.00000 -0.00000 0.00000 1.85483 R6 2.60609 0.00000 0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 0.00000 0.00000 -0.00000 0.00000 2.49691 R9 2.56053 -0.00000 -0.00000 0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 -0.00000 -0.00000 0.00000 -0.00000 2.53143 R12 2.74701 0.00000 0.00000 -0.00000 0.00000 2.74701 R13 2.45495 -0.00000 -0.00000 0.00000 -0.00000 2.45495 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 0.00000 2.86524 R19 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96315 0.00000 -0.00000 0.00000 0.00000 2.96315 R22 2.77290 0.00000 0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 0.00000 0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 -0.00000 0.00000 -0.00000 -0.00000 2.77552 R25 2.98652 -0.00000 -0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 0.00000 -0.00000 0.00000 0.00000 2.54025 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 0.00000 0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 0.00000 -0.00000 0.00000 0.00000 2.54930 R30 2.05727 0.00000 0.00000 -0.00000 0.00000 2.05727 R31 2.51989 -0.00000 -0.00000 0.00000 -0.00000 2.51989 R32 2.79168 0.00000 0.00000 -0.00000 0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 -0.00000 0.00000 0.00000 2.57993 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64456 0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 -0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 -0.00000 0.00000 -0.00000 0.00000 2.64280 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 -0.00000 0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 -0.00000 -0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 0.00000 -0.00000 0.00000 0.00000 1.55365 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 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 0.000082 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-7.721737D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733210 5.276124 7.319193 2 9 0 -1.124120 7.878296 3.771780 3 9 0 3.834256 9.718504 3.961303 4 8 0 3.139159 5.677385 4.877620 5 1 0 3.376275 5.429701 3.957924 6 7 0 5.318379 7.406723 0.969501 7 7 0 4.494911 6.002088 2.518944 8 7 0 4.996979 7.113139 3.110084 9 7 0 2.017015 7.547523 8.471828 10 7 0 -0.448307 9.374268 15.437636 11 6 0 4.707983 6.228370 1.237042 12 6 0 5.478151 7.936520 2.169349 13 6 0 4.934100 7.260016 4.554932 14 6 0 3.530490 6.987239 5.059302 15 6 0 2.380844 8.044490 4.920568 16 6 0 1.044650 7.520222 4.566556 17 6 0 0.090946 8.347748 4.105431 18 6 0 0.283541 9.778269 4.193621 19 6 0 1.559003 10.217540 4.182515 20 6 0 2.589628 9.395839 4.384407 21 6 0 3.039691 7.615082 6.291399 22 6 0 2.290597 6.927854 7.363300 23 6 0 1.090185 5.482069 8.895652 24 6 0 1.333281 6.743647 9.357388 25 6 0 0.942626 7.293545 10.668645 26 6 0 0.246546 6.522477 11.606384 27 6 0 -0.113320 7.052183 12.832534 28 6 0 0.221021 8.374220 13.142805 29 6 0 0.916115 9.154779 12.215187 30 6 0 1.270852 8.614313 10.991145 31 6 0 -0.149410 8.927592 14.412451 32 1 0 4.413032 5.519294 0.476853 33 1 0 5.925061 8.892362 2.399129 34 1 0 0.837721 6.466657 4.694939 35 1 0 -0.579322 10.398511 4.430146 36 1 0 3.646767 8.420243 6.691238 37 1 0 0.580660 4.667206 9.387357 38 1 0 -0.020410 5.496250 11.383016 39 1 0 -0.652350 6.446759 13.551802 40 1 0 1.175070 10.179334 12.455939 41 1 0 1.809212 9.212561 10.267191 42 1 0 5.278842 8.256589 4.810876 43 1 0 5.595440 6.522467 5.016086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245929 0.000000 3 F 5.951854 5.292237 0.000000 4 O 2.845871 4.923662 4.201600 0.000000 5 H 3.744514 5.126775 4.313187 0.981536 0.000000 6 N 7.596807 7.041374 4.061752 4.797187 4.075665 7 N 5.585375 6.055020 4.040868 2.739863 1.910402 8 N 5.634130 6.204125 2.977319 2.938889 2.485855 9 N 2.562883 5.662737 5.325445 4.204159 5.167987 10 N 9.352161 11.780783 12.254186 11.749502 12.726776 11 C 6.837295 6.569671 4.512873 4.002324 3.132812 12 C 6.900955 6.794200 3.014789 4.231939 3.728407 13 C 4.671473 6.139839 2.757937 2.414676 2.476547 14 C 3.356373 4.910916 2.959339 1.379081 1.913828 15 C 3.719770 3.692168 2.415558 2.485976 2.958832 16 C 3.617610 2.337402 3.602871 2.807094 3.190170 17 C 4.739217 1.344653 3.988999 4.125376 4.396606 18 C 5.669220 2.401948 3.558809 5.043775 5.341404 19 C 5.855484 3.583282 2.339818 4.857270 5.126043 20 C 5.130153 4.058346 1.353599 3.791061 4.065827 21 C 2.869491 4.873919 3.238066 2.400695 3.214698 22 C 1.743800 5.046053 4.663067 2.909009 3.875531 23 C 1.714968 6.074464 7.058690 4.514535 5.441517 24 C 2.543188 6.206873 6.649992 4.946355 5.920684 25 C 3.989215 7.223580 7.696128 6.400992 7.377692 26 C 4.705695 8.068332 9.029591 7.372764 8.335964 27 C 6.079554 9.154312 10.069328 8.703410 9.673077 28 C 6.767523 9.480056 9.958040 9.170700 10.148294 29 C 6.299394 8.779697 8.772682 8.418675 9.386745 30 C 4.984025 7.641783 7.563661 7.035006 8.002547 31 C 8.197059 10.736617 11.212566 10.596769 11.574231 32 H 7.352429 6.861596 5.487234 4.584158 3.633283 33 H 7.406472 7.252824 2.737583 4.923438 4.573420 34 H 3.017611 2.587232 4.482405 2.439865 2.839494 35 H 6.319276 2.661153 4.490200 6.026307 6.368581 36 H 3.733834 5.619457 3.028726 3.327182 4.060481 37 H 2.444679 6.689700 8.095898 5.282434 6.154317 38 H 4.431512 8.051288 9.368443 7.234353 8.165409 39 H 6.775448 9.895489 11.082041 9.497837 10.454986 40 H 7.123141 9.273384 8.913051 9.030841 9.981010 41 H 4.918537 7.250866 6.642365 6.581315 7.521474 42 H 5.267479 6.497750 2.223916 3.351864 3.512631 43 H 4.666315 6.966998 3.798551 2.601279 2.690453 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197788 6.630623 6.149567 0.000000 10 N 15.698816 14.237261 13.665006 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431813 12 C 1.321305 2.197955 1.339576 7.200835 14.602653 13 C 3.608948 2.433211 1.453655 4.892251 12.323701 14 C 4.483189 2.890337 2.442517 3.774899 11.368314 15 C 4.964553 3.795851 3.315032 3.604275 10.971834 16 C 5.587168 4.289726 4.231777 4.024598 11.128647 17 C 6.168115 5.235835 5.155981 4.838960 11.391375 18 C 6.431856 5.899129 5.522089 5.126813 11.275048 19 C 5.688327 5.399728 4.754692 5.073162 11.463776 20 C 4.802525 4.315971 3.553866 4.522296 11.463131 21 C 5.792964 4.353255 3.768778 2.409295 9.945578 22 C 7.090658 5.402205 5.044668 1.299105 8.870257 23 C 9.187262 7.247412 7.169116 2.303202 7.766191 24 C 9.310066 7.570345 7.251760 1.377653 6.860295 25 C 10.641119 8.983552 8.579171 2.458622 5.385850 26 C 11.817303 10.044947 9.752057 3.743090 4.826389 27 C 13.052225 11.344982 10.983847 4.878467 3.505832 28 C 13.232854 11.694425 11.182826 5.072184 2.591206 29 C 12.202503 10.805756 10.184530 4.219951 3.506280 30 C 10.875389 9.433794 8.845828 2.835799 4.827455 31 C 14.591869 13.098999 12.550739 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589194 16.196249 33 H 2.149191 3.226975 2.128950 7.345685 14.520838 34 H 5.902450 4.280867 4.497681 4.101694 11.203286 35 H 7.463896 6.980622 6.605405 5.586080 11.055816 36 H 6.046468 4.896412 4.044287 2.566755 9.704601 37 H 10.040480 8.017379 8.055472 3.346273 7.734409 38 H 11.857229 9.960711 9.809686 4.102906 5.626906 39 H 13.960137 12.182610 11.890688 5.843229 3.488312 40 H 12.521686 11.278944 10.552419 4.848549 3.489127 41 H 10.100611 8.806557 8.111327 2.457409 5.644116 42 H 3.934462 3.309119 2.068724 4.954277 12.123427 43 H 4.151328 2.778071 2.083241 5.079175 12.380160 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070877 3.611972 1.516218 0.000000 15 C 4.720406 4.144174 2.695961 1.568029 0.000000 16 C 5.116107 5.057256 3.898161 2.589647 1.478376 17 C 5.834076 5.739295 4.984110 3.819859 2.449499 18 C 6.396782 5.871430 5.300928 4.368287 2.816579 19 C 5.874126 4.961412 4.502990 3.884632 2.437681 20 C 4.942286 3.921691 3.176062 2.672463 1.468741 21 C 5.500244 4.800073 2.594258 1.467356 1.580396 22 C 6.622995 6.176975 3.871093 2.617110 2.687371 23 C 8.502925 8.397721 6.064538 4.789385 4.902356 24 C 8.808754 8.382768 6.024626 4.833282 4.740776 25 C 10.211153 9.655176 7.301402 6.185111 5.972669 26 C 11.292217 10.882409 8.499417 7.339249 7.181357 27 C 12.584874 12.072701 9.697336 8.585144 8.354922 28 C 12.902894 12.175620 9.859316 8.844169 8.507570 29 C 11.977554 11.100234 8.855159 7.920851 7.522609 30 C 10.613629 9.797186 7.528502 6.552870 6.197474 31 C 14.299351 13.510929 11.215772 10.236602 9.862956 32 H 1.080589 3.137197 4.464567 4.892094 5.500274 33 H 3.150964 1.079889 2.879938 4.054625 4.431480 34 H 5.195456 5.483858 4.174847 2.766726 2.218490 35 H 7.452623 6.918496 6.345356 5.378027 3.813726 36 H 5.973168 4.902594 2.750846 2.174911 2.208851 37 H 9.268207 9.315228 7.001959 5.728535 5.882085 38 H 11.217597 11.003670 8.618629 7.404141 7.350020 39 H 13.432579 13.013941 10.621369 9.482132 9.287153 40 H 12.407869 11.373682 9.223807 8.393313 7.924220 41 H 9.942427 8.981338 6.797592 5.919204 5.502502 42 H 4.148715 2.668301 1.085132 2.174787 2.907819 43 H 3.892974 3.180757 1.092709 2.117049 3.557992 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772647 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333470 0.000000 21 C 2.638990 3.743041 4.083677 3.662324 2.647691 22 C 3.118503 4.179507 4.711688 4.634076 3.879970 23 C 4.785103 5.670698 6.420055 6.697621 6.157698 24 C 4.861939 5.630240 6.080739 6.236842 5.774346 25 C 6.107150 6.701677 6.966648 7.141396 6.828169 26 C 7.154833 7.721406 8.096332 8.395824 8.118077 27 C 8.359805 8.825108 9.067516 9.361569 9.174393 28 C 8.657929 9.038349 9.058872 9.245259 9.130363 29 C 7.822394 8.191480 8.070589 8.128135 8.011234 30 C 6.521008 6.991159 6.966772 7.000772 6.782252 31 C 10.017390 10.326115 10.263312 10.451518 10.405923 32 H 5.663513 6.312461 7.000424 6.629550 5.798395 33 H 5.513521 6.102866 5.985965 4.898880 3.914069 34 H 1.081342 2.108008 3.394880 3.853823 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477833 4.397217 4.403818 3.725953 2.718602 37 H 5.620953 6.456389 7.292883 7.671619 7.171152 38 H 7.189920 7.817077 8.373498 8.753990 8.426127 39 H 9.206888 9.664377 9.977495 10.338879 10.161133 40 H 8.326478 8.617483 8.319950 8.282415 8.231917 41 H 5.995482 6.455047 6.287762 6.172185 5.937153 42 H 4.304685 5.236433 5.258284 4.251749 2.951549 43 H 4.680522 5.870298 6.284343 5.535452 4.205971 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615456 2.219634 1.365238 0.000000 25 C 4.864293 3.588324 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283184 5.975517 4.405987 3.776835 2.419854 28 C 7.447346 6.306965 5.211362 4.269107 2.794645 29 C 6.478542 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822954 7.722896 6.621426 5.702775 4.228325 32 H 6.331457 7.342474 9.050905 9.478809 10.911660 33 H 5.010646 6.458452 8.786975 8.609227 9.785999 34 H 2.952327 3.073060 4.321937 4.696886 6.031576 35 H 4.930416 5.374504 6.848314 6.426026 7.132742 36 H 1.084756 2.125580 4.475312 3.907883 4.939797 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228584 6.869495 5.064266 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457908 3.726152 4.039144 2.673909 2.143539 42 H 2.759942 4.148495 6.475199 6.207030 7.351441 43 H 3.058118 4.073786 6.035792 6.087842 7.361702 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717609 32 H 11.926124 13.247659 13.643677 12.776294 11.401876 33 H 11.074088 12.194435 12.175020 11.023312 9.775567 34 H 6.936906 8.213876 8.682485 7.986631 6.666501 35 H 8.197810 9.056223 8.980464 8.024342 7.046504 36 H 6.270700 7.329759 7.304832 6.205645 4.916487 37 H 2.911656 4.247230 5.289110 5.314834 4.316035 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631922 9.740277 9.747638 8.640831 7.374800 43 H 8.487797 9.693678 9.917506 8.980657 7.666760 31 32 33 34 35 31 C 0.000000 32 H 15.054344 0.000000 33 H 13.461810 4.166409 0.000000 34 H 10.072768 5.610045 6.085706 0.000000 35 H 10.099249 8.022400 6.978575 4.187793 0.000000 36 H 8.618903 6.900815 4.882183 3.961369 5.185163 37 H 6.628382 9.737054 9.759606 5.032185 7.665987 38 H 4.579107 11.772865 11.295682 6.812375 8.525664 39 H 2.673611 14.052494 13.176700 8.981354 9.941141 40 H 2.673770 13.255145 11.196344 8.609929 8.218228 41 H 4.593537 10.782895 8.885333 6.287589 6.417372 42 H 11.050177 5.198670 2.576495 4.789662 6.249070 43 H 11.272958 4.796779 3.545915 4.768873 7.314009 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634057 2.243046 0.000000 39 H 8.333330 4.693583 2.450805 0.000000 40 H 6.514251 6.336645 4.950920 4.297964 0.000000 41 H 4.097782 4.789959 4.289936 4.949507 2.475359 42 H 2.495238 7.476682 8.882262 10.717197 8.887344 43 H 3.194528 6.906376 8.551532 10.578235 9.394878 41 42 43 41 H 0.000000 42 H 6.536329 0.000000 43 H 7.010437 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202179 0.0637650 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4143716441 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000009 0.000009 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2842. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 907 272. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2842. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2487 837. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000988 0.000000049 -0.000000519 2 9 0.000000596 0.000001907 -0.000000473 3 9 0.000001354 -0.000000097 0.000000656 4 8 -0.000000454 0.000000006 -0.000000214 5 1 -0.000000375 0.000000066 -0.000000222 6 7 0.000000879 -0.000000121 0.000000437 7 7 0.000000103 -0.000000100 0.000000070 8 7 0.000000369 -0.000000380 0.000000334 9 7 -0.000000328 -0.000000262 -0.000000008 10 7 -0.000000615 -0.000000658 -0.000000222 11 6 0.000000345 0.000000019 0.000000170 12 6 0.000000918 -0.000000448 0.000000673 13 6 0.000000260 -0.000000667 0.000000396 14 6 -0.000000008 -0.000000236 0.000000051 15 6 0.000000551 0.000000300 0.000000109 16 6 0.000000318 0.000000883 -0.000000189 17 6 0.000000805 0.000001408 -0.000000183 18 6 0.000001318 0.000001266 0.000000125 19 6 0.000001462 0.000000727 0.000000406 20 6 0.000001098 0.000000356 0.000000395 21 6 0.000000138 -0.000000263 0.000000206 22 6 -0.000000342 -0.000000104 -0.000000075 23 6 -0.000001135 0.000000076 -0.000000545 24 6 -0.000000730 -0.000000096 -0.000000311 25 6 -0.000000724 -0.000000228 -0.000000251 26 6 -0.000001177 -0.000000102 -0.000000572 27 6 -0.000001224 -0.000000321 -0.000000531 28 6 -0.000000675 -0.000000468 -0.000000235 29 6 -0.000000113 -0.000000459 0.000000018 30 6 -0.000000219 -0.000000481 0.000000030 31 6 -0.000000744 -0.000000312 0.000000232 32 1 0.000000208 0.000000324 -0.000000045 33 1 0.000001228 -0.000000642 0.000000838 34 1 -0.000000090 0.000000956 -0.000000431 35 1 0.000001542 0.000001582 0.000000107 36 1 0.000000382 -0.000000543 0.000000388 37 1 -0.000001572 0.000000162 -0.000000819 38 1 -0.000001606 0.000000050 -0.000000762 39 1 -0.000001578 -0.000000121 -0.000000664 40 1 0.000000191 -0.000000656 0.000000371 41 1 0.000000147 -0.000000512 0.000000285 42 1 0.000000599 -0.000000850 0.000000626 43 1 -0.000000115 -0.000001012 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001907 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000056 Search for a local minimum. Step number 107 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 107 DE= -2.77D-11 DEPred=-7.72D-12 R= 3.59D+00 Trust test= 3.59D+00 RLast= 4.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 Eigenvalues --- 0.00053 0.00207 0.00237 0.00378 0.00957 Eigenvalues --- 0.01234 0.01474 0.01528 0.01611 0.01827 Eigenvalues --- 0.01865 0.01971 0.02000 0.02045 0.02113 Eigenvalues --- 0.02130 0.02169 0.02177 0.02199 0.02219 Eigenvalues --- 0.02231 0.02235 0.02260 0.02314 0.02434 Eigenvalues --- 0.02465 0.02540 0.02589 0.02637 0.02810 Eigenvalues --- 0.02936 0.03724 0.04191 0.05246 0.05627 Eigenvalues --- 0.05776 0.05905 0.06579 0.06753 0.07544 Eigenvalues --- 0.07763 0.08572 0.09212 0.10327 0.12520 Eigenvalues --- 0.13068 0.14300 0.15517 0.15893 0.15936 Eigenvalues --- 0.15997 0.16005 0.16020 0.16030 0.16119 Eigenvalues --- 0.16506 0.17770 0.19742 0.20346 0.21392 Eigenvalues --- 0.22003 0.22303 0.22907 0.23100 0.23996 Eigenvalues --- 0.24172 0.24329 0.24432 0.24728 0.24986 Eigenvalues --- 0.25173 0.25911 0.26216 0.27062 0.28328 Eigenvalues --- 0.29257 0.29833 0.30829 0.31894 0.32436 Eigenvalues --- 0.33155 0.33943 0.34441 0.35028 0.35114 Eigenvalues --- 0.35299 0.35364 0.35410 0.35467 0.35498 Eigenvalues --- 0.35542 0.35605 0.35746 0.35908 0.35937 Eigenvalues --- 0.36004 0.36196 0.36842 0.40539 0.42248 Eigenvalues --- 0.42758 0.43372 0.44492 0.46048 0.46348 Eigenvalues --- 0.46917 0.48160 0.48336 0.49342 0.49681 Eigenvalues --- 0.51234 0.51475 0.51981 0.53182 0.54094 Eigenvalues --- 0.54503 0.56505 0.57144 0.59135 0.60632 Eigenvalues --- 0.64957 0.68013 1.33490 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-8.69762130D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.28582291D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00013359 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 3.29530 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.24082 0.00000 0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R4 2.55793 0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 -0.00000 0.00000 -0.00000 -0.00000 2.60608 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55825 R8 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 -0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 -0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96315 0.00000 0.00000 -0.00001 -0.00001 2.96314 R22 2.77290 0.00000 0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 0.00000 0.00000 -0.00000 -0.00000 2.77552 R25 2.98651 0.00000 0.00000 0.00001 0.00001 2.98652 R26 2.54025 -0.00000 0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 -0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 -0.00000 0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 -0.00000 0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 0.00000 0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57993 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64280 0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 0.00000 0.00000 2.70926 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 -0.00000 0.00000 0.00001 0.00001 1.86981 A3 1.79679 -0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79617 0.00000 0.00000 0.00000 0.00000 1.79617 A5 1.90787 0.00000 0.00000 -0.00000 -0.00000 1.90787 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A7 2.28028 -0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99788 -0.00000 0.00000 0.00000 0.00000 1.99788 A10 2.15941 -0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12590 A12 1.92604 -0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 -0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88966 0.00000 0.00000 0.00000 0.00000 1.88966 A17 1.90191 -0.00000 0.00000 -0.00001 -0.00001 1.90190 A18 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A19 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A20 1.90505 -0.00000 0.00000 -0.00000 -0.00000 1.90505 A21 1.97114 0.00000 0.00000 0.00000 0.00000 1.97115 A22 2.00502 -0.00000 0.00000 0.00001 0.00001 2.00502 A23 2.00656 -0.00000 0.00000 0.00001 0.00001 2.00657 A24 2.12703 0.00000 0.00000 -0.00001 -0.00001 2.12702 A25 2.10828 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.18930 A45 2.02629 -0.00000 0.00000 0.00000 0.00000 2.02629 A46 2.14644 -0.00000 0.00000 -0.00001 -0.00001 2.14643 A47 1.92981 0.00000 0.00000 0.00000 0.00000 1.92981 A48 1.94080 0.00000 0.00000 0.00000 0.00000 1.94081 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19489 0.00000 0.00000 -0.00000 -0.00000 2.19489 A51 2.09906 -0.00000 0.00000 0.00000 0.00000 2.09906 A52 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A53 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A54 2.24915 0.00000 0.00000 -0.00000 -0.00000 2.24915 A55 1.99344 0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07772 -0.00000 0.00000 -0.00000 -0.00000 2.07772 A57 2.21202 0.00000 0.00000 0.00000 0.00000 2.21203 A58 2.12018 0.00000 0.00000 0.00000 0.00000 2.12019 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07434 0.00000 0.00000 -0.00000 -0.00000 2.07434 A61 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A62 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 -0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 0.00000 0.00000 -0.00000 -0.00000 2.09876 A66 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A67 2.09400 -0.00000 0.00000 -0.00000 -0.00000 2.09400 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A71 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A72 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 0.00000 -0.00000 -0.00000 2.07645 A75 2.09790 -0.00000 0.00000 0.00000 0.00000 2.09790 A76 3.14156 -0.00000 0.00000 -0.00001 -0.00001 3.14155 A77 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00920 0.00000 0.00000 -0.00000 -0.00000 0.00919 D2 3.12517 0.00000 0.00000 -0.00001 -0.00001 3.12515 D3 -0.00783 -0.00000 0.00000 0.00001 0.00001 -0.00782 D4 3.14005 -0.00000 0.00000 0.00002 0.00002 3.14007 D5 -0.81324 0.00000 0.00000 0.00007 0.00007 -0.81318 D6 1.73350 0.00000 0.00000 0.00007 0.00007 1.73357 D7 2.95449 0.00000 0.00000 0.00008 0.00008 2.95457 D8 -0.00820 0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D10 0.00769 -0.00000 0.00000 0.00000 0.00000 0.00769 D11 -3.13188 0.00000 0.00000 0.00000 0.00000 -3.13188 D12 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D13 3.12649 0.00000 0.00000 -0.00000 -0.00000 3.12649 D14 0.00525 -0.00000 0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00506 0.00000 0.00000 -0.00000 -0.00000 -0.00506 D17 3.13461 -0.00000 0.00000 -0.00000 -0.00000 3.13460 D18 -3.12953 -0.00000 0.00000 0.00001 0.00001 -3.12952 D19 0.01014 -0.00000 0.00000 0.00000 0.00000 0.01014 D20 -0.87099 -0.00000 0.00000 -0.00005 -0.00005 -0.87104 D21 -3.02768 -0.00000 0.00000 -0.00005 -0.00005 -3.02773 D22 1.18541 -0.00000 0.00000 -0.00005 -0.00005 1.18536 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D41 2.45032 0.00000 0.00000 0.00003 0.00003 2.45035 D42 -0.07523 0.00000 0.00000 0.00001 0.00001 -0.07521 D43 0.10053 -0.00000 0.00000 -0.00002 -0.00002 0.10051 D44 2.67384 -0.00000 0.00000 -0.00001 -0.00001 2.67383 D45 -2.36174 -0.00000 0.00000 -0.00002 -0.00002 -2.36176 D46 0.21157 -0.00000 0.00000 -0.00000 -0.00000 0.21157 D47 -2.85262 -0.00000 0.00000 -0.00003 -0.00003 -2.85265 D48 0.30341 -0.00000 0.00000 -0.00003 -0.00003 0.30338 D49 -0.25728 -0.00000 0.00000 -0.00001 -0.00001 -0.25728 D50 2.89876 -0.00000 0.00000 -0.00001 -0.00001 2.89875 D51 2.32186 -0.00000 0.00000 -0.00002 -0.00002 2.32184 D52 -0.80529 0.00000 0.00000 -0.00003 -0.00003 -0.80532 D53 0.03045 0.00000 0.00000 0.00003 0.00003 0.03048 D54 3.04216 0.00000 0.00000 0.00002 0.00002 3.04218 D55 -2.52106 0.00000 0.00000 0.00001 0.00001 -2.52105 D56 0.49064 -0.00000 0.00000 0.00001 0.00001 0.49065 D57 1.19108 0.00000 0.00000 0.00003 0.00003 1.19111 D58 -2.08040 0.00000 0.00000 0.00003 0.00003 -2.08037 D59 -0.21496 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0.00010 0.00010 1.24809 D78 -1.92071 -0.00000 0.00000 0.00009 0.00009 -1.92062 D79 -2.68764 -0.00000 0.00000 0.00009 0.00009 -2.68755 D80 0.42684 -0.00000 0.00000 0.00008 0.00008 0.42692 D81 0.00533 0.00000 0.00000 -0.00001 -0.00001 0.00532 D82 -3.13557 0.00000 0.00000 0.00001 0.00001 -3.13557 D83 3.13996 -0.00000 0.00000 -0.00003 -0.00003 3.13993 D84 -0.00095 -0.00000 0.00000 -0.00001 -0.00001 -0.00096 D85 3.14108 -0.00000 0.00000 -0.00022 -0.00022 3.14086 D86 -0.00052 -0.00000 0.00000 -0.00023 -0.00023 -0.00075 D87 -0.00123 -0.00000 0.00000 -0.00024 -0.00024 -0.00147 D88 3.14035 -0.00000 0.00000 -0.00024 -0.00024 3.14011 D89 -3.14151 0.00000 0.00000 -0.00002 -0.00002 -3.14153 D90 0.00023 -0.00000 0.00000 -0.00003 -0.00003 0.00020 D91 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00008 D92 -3.14135 -0.00000 0.00000 -0.00003 -0.00003 -3.14137 D93 -3.14143 0.00000 0.00000 0.00001 0.00001 -3.14142 D94 0.00010 -0.00000 0.00000 0.00001 0.00001 0.00011 D95 0.00015 0.00000 0.00000 0.00001 0.00001 0.00016 D96 -3.14151 -0.00000 0.00000 0.00001 0.00001 -3.14150 D97 -0.00022 -0.00000 0.00000 0.00001 0.00001 -0.00022 D98 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14122 0.00000 0.00000 0.00002 0.00002 3.14124 D100 -0.00025 0.00000 0.00000 0.00001 0.00001 -0.00024 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D103 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D104 0.00020 0.00000 0.00000 0.00001 0.00001 0.00020 D105 0.00012 0.00000 0.00000 -0.00001 -0.00001 0.00012 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 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 0.000700 0.000006 NO RMS Displacement 0.000134 0.000004 NO Predicted change in Energy=-1.128421D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733404 5.276062 7.319250 2 9 0 -1.124164 7.878277 3.771982 3 9 0 3.834205 9.718524 3.961257 4 8 0 3.139192 5.677386 4.877594 5 1 0 3.376344 5.429687 3.957911 6 7 0 5.318297 7.406724 0.969442 7 7 0 4.494972 6.002053 2.518928 8 7 0 4.996971 7.113151 3.110038 9 7 0 2.017031 7.547524 8.471809 10 7 0 -0.448427 9.374310 15.437558 11 6 0 4.707994 6.228330 1.237018 12 6 0 5.478058 7.936553 2.169278 13 6 0 4.934108 7.260044 4.554884 14 6 0 3.530512 6.987241 5.059281 15 6 0 2.380860 8.044487 4.920587 16 6 0 1.044653 7.520211 4.566634 17 6 0 0.090915 8.347734 4.105576 18 6 0 0.283504 9.778256 4.193782 19 6 0 1.558961 10.217538 4.182610 20 6 0 2.589604 9.395843 4.384433 21 6 0 3.039751 7.615070 6.291400 22 6 0 2.290676 6.927833 7.363308 23 6 0 1.090345 5.482019 8.895693 24 6 0 1.333337 6.743632 9.357386 25 6 0 0.942629 7.293548 10.668619 26 6 0 0.246355 6.522550 11.606271 27 6 0 -0.113541 7.052268 12.832409 28 6 0 0.220959 8.374247 13.142751 29 6 0 0.916236 9.154740 12.215215 30 6 0 1.271004 8.614261 10.991187 31 6 0 -0.149503 8.927630 14.412383 32 1 0 4.413080 5.519221 0.476845 33 1 0 5.924898 8.892433 2.399033 34 1 0 0.837746 6.466639 4.695006 35 1 0 -0.579350 10.398488 4.430371 36 1 0 3.646835 8.420229 6.691229 37 1 0 0.580888 4.667130 9.387427 38 1 0 -0.020742 5.496373 11.382842 39 1 0 -0.652721 6.446897 13.551610 40 1 0 1.175311 10.179252 12.456020 41 1 0 1.809506 9.212459 10.267295 42 1 0 5.278831 8.256627 4.810813 43 1 0 5.595476 6.522515 5.016033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245982 0.000000 3 F 5.951887 5.292236 0.000000 4 O 2.845872 4.923668 4.201609 0.000000 5 H 3.744523 5.126864 4.313209 0.981536 0.000000 6 N 7.596792 7.041441 4.061761 4.797162 4.075635 7 N 5.585375 6.055166 4.040926 2.739863 1.910393 8 N 5.634114 6.204183 2.977343 2.938880 2.485834 9 N 2.562884 5.662586 5.325453 4.204170 5.168002 10 N 9.352162 11.780510 12.254179 11.749515 12.726791 11 C 6.837291 6.569813 4.512920 4.002308 3.132791 12 C 6.900932 6.794217 3.014774 4.231915 3.728376 13 C 4.671446 6.139854 2.757953 2.414678 2.476532 14 C 3.356367 4.910916 2.959357 1.379080 1.913833 15 C 3.719807 3.692169 2.415560 2.485977 2.958870 16 C 3.617662 2.337402 3.602869 2.807097 3.190238 17 C 4.739266 1.344653 3.988999 4.125381 4.396686 18 C 5.669260 2.401950 3.558808 5.043778 5.341474 19 C 5.855521 3.583283 2.339818 4.857274 5.126098 20 C 5.130188 4.058346 1.353600 3.791066 4.065867 21 C 2.869491 4.873903 3.238093 2.400699 3.214710 22 C 1.743801 5.045998 4.663088 2.909016 3.875545 23 C 1.714968 6.074415 7.058711 4.514539 5.441527 24 C 2.543190 6.206728 6.650003 4.946366 5.920698 25 C 3.989217 7.223375 7.696131 6.401004 7.377707 26 C 4.705698 8.067987 9.029572 7.372782 8.335982 27 C 6.079558 9.153960 10.069308 8.703428 9.673095 28 C 6.767526 9.479803 9.958036 9.170713 10.148309 29 C 6.299395 8.779566 8.772698 8.418682 9.386758 30 C 4.984025 7.641690 7.563684 7.035011 8.002558 31 C 8.197062 10.736352 11.212559 10.596783 11.574247 32 H 7.352435 6.861788 5.487292 4.584146 3.633271 33 H 7.406437 7.252777 2.737511 4.923408 4.573384 34 H 3.017671 2.587235 4.482400 2.439859 2.839552 35 H 6.319312 2.661158 4.490199 6.026306 6.368651 36 H 3.733821 5.619444 3.028767 3.327186 4.060485 37 H 2.444677 6.689686 8.095924 5.282437 6.154325 38 H 4.431516 8.050851 9.368410 7.234376 8.165429 39 H 6.775452 9.895061 11.082009 9.497858 10.455005 40 H 7.123141 9.273327 8.913080 9.030845 9.981020 41 H 4.918534 7.250901 6.642411 6.581313 7.521480 42 H 5.267455 6.497743 2.223923 3.351865 3.512618 43 H 4.666268 6.967016 3.798566 2.601295 2.690435 6 7 8 9 10 6 N 0.000000 7 N 2.247638 0.000000 8 N 2.184396 1.354973 0.000000 9 N 8.197786 6.630646 6.149579 0.000000 10 N 15.698818 14.237286 13.665027 7.611655 0.000000 11 C 1.353765 1.319043 2.091559 7.830949 15.431825 12 C 1.321306 2.197955 1.339576 7.200830 14.602658 13 C 3.608949 2.433207 1.453654 4.892268 12.323733 14 C 4.483182 2.890358 2.442520 3.774903 11.368320 15 C 4.964557 3.795915 3.315044 3.604237 10.971780 16 C 5.587191 4.289825 4.231807 4.024507 11.128520 17 C 6.168173 5.235970 5.156033 4.838828 11.391162 18 C 6.431926 5.899263 5.522143 5.126675 11.274812 19 C 5.688385 5.399844 4.754739 5.073070 11.463616 20 C 4.802553 4.316057 3.553897 4.522253 11.463057 21 C 5.792963 4.353278 3.768780 2.409295 9.945578 22 C 7.090652 5.402222 5.044669 1.299104 8.870256 23 C 9.187248 7.247416 7.169109 2.303201 7.766192 24 C 9.310060 7.570362 7.251767 1.377652 6.860294 25 C 10.641115 8.983572 8.579184 2.458621 5.385850 26 C 11.817296 10.044972 9.752084 3.743089 4.826387 27 C 13.052221 11.345008 10.983876 4.878467 3.505828 28 C 13.232854 11.694448 11.182844 5.072184 2.591204 29 C 12.202504 10.805774 10.184534 4.219950 3.506282 30 C 10.875389 9.433809 8.845828 2.835797 4.827457 31 C 14.591869 13.099023 12.550759 6.472170 1.157524 32 H 2.150521 2.099985 3.132930 8.589209 16.196262 33 H 2.149192 3.226974 2.128949 7.345667 14.520834 34 H 5.902450 4.280941 4.497695 4.101618 11.203179 35 H 7.463975 6.980759 6.605458 5.585912 11.055508 36 H 6.046472 4.896428 4.044287 2.566777 9.704623 37 H 10.040463 8.017378 8.055460 3.346271 7.734411 38 H 11.857220 9.960740 9.809725 4.102907 5.626902 39 H 13.960131 12.182639 11.890725 5.843229 3.488306 40 H 12.521690 11.278959 10.552414 4.848548 3.489130 41 H 10.100612 8.806567 8.111311 2.457406 5.644119 42 H 3.934466 3.309120 2.068724 4.954298 12.123466 43 H 4.151332 2.778043 2.083237 5.079203 12.380213 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481924 2.538634 0.000000 14 C 4.070885 3.611958 1.516218 0.000000 15 C 4.720452 4.144151 2.695954 1.568026 0.000000 16 C 5.116187 5.057246 3.898165 2.589644 1.478377 17 C 5.834203 5.739305 4.984121 3.819859 2.449500 18 C 6.396917 5.871446 5.300935 4.368286 2.816577 19 C 5.874241 4.961423 4.502997 3.884635 2.437679 20 C 4.942362 3.921684 3.176066 2.672469 1.468740 21 C 5.500260 4.800061 2.594247 1.467356 1.580400 22 C 6.623003 6.176963 3.871091 2.617111 2.687366 23 C 8.502921 8.397703 6.064528 4.789381 4.902360 24 C 8.808759 8.382761 6.024638 4.833285 4.740750 25 C 10.211159 9.655173 7.301424 6.185115 5.972628 26 C 11.292219 10.882415 8.499469 7.339258 7.181279 27 C 12.584878 12.072708 9.697388 8.585154 8.354846 28 C 12.902904 12.175623 9.859345 8.844175 8.507520 29 C 11.977567 11.100227 8.855159 7.920852 7.522591 30 C 10.613641 9.797176 7.528494 6.552868 6.197467 31 C 14.299362 13.510933 11.215803 10.236608 9.862903 32 H 1.080589 3.137197 4.464565 4.892108 5.500339 33 H 3.150965 1.079889 2.879940 4.054597 4.431417 34 H 5.195507 5.483835 4.174842 2.766715 2.218489 35 H 7.452767 6.918516 6.345357 5.378020 3.813722 36 H 5.973182 4.902587 2.750831 2.174912 2.208857 37 H 9.268200 9.315207 7.001943 5.728530 5.882100 38 H 11.217595 11.003683 8.618705 7.404156 7.349919 39 H 13.432580 13.013954 10.621437 9.482145 9.287058 40 H 12.407886 11.373671 9.223788 8.393310 7.924223 41 H 9.942443 8.981319 6.797551 5.919195 5.502535 42 H 4.148717 2.668304 1.085132 2.174786 2.907798 43 H 3.892958 3.180771 1.092709 2.117053 3.557986 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411874 1.446120 0.000000 19 C 2.772645 2.378499 1.349031 0.000000 20 C 2.436815 2.723919 2.345354 1.333469 0.000000 21 C 2.638983 3.743028 4.083660 3.662318 2.647699 22 C 3.118472 4.179460 4.711639 4.634048 3.879965 23 C 4.785088 5.670662 6.420016 6.697603 6.157700 24 C 4.861864 5.630121 6.080617 6.236765 5.774314 25 C 6.107046 6.701512 6.966472 7.141281 6.828116 26 C 7.154655 7.721133 8.096048 8.395631 8.117979 27 C 8.359630 8.824831 9.067222 9.361368 9.174292 28 C 8.657808 9.038150 9.058653 9.245112 9.130295 29 C 7.822337 8.191377 8.070471 8.128061 8.011207 30 C 6.520970 6.991086 6.966689 7.000724 6.782240 31 C 10.017266 10.325907 10.263083 10.451362 10.405850 32 H 5.663624 6.312629 7.000600 6.629696 5.798492 33 H 5.513464 6.102814 5.985912 4.898822 3.914004 34 H 1.081343 2.108009 3.394881 3.853822 3.427200 35 H 3.307633 2.181820 1.088659 2.160208 3.324105 36 H 3.477828 4.397206 4.403802 3.725951 2.718616 37 H 5.620960 6.456382 7.292873 7.671622 7.171166 38 H 7.189692 7.816734 8.373151 8.753753 8.426001 39 H 9.206675 9.664043 9.977144 10.338637 10.161008 40 H 8.326462 8.617441 8.319897 8.282389 8.231918 41 H 5.995518 6.455082 6.287795 6.172224 5.937193 42 H 4.304672 5.236424 5.258268 4.251735 2.951535 43 H 4.680528 5.870310 6.284345 5.535453 4.205972 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890042 2.424743 0.000000 24 C 3.615456 2.219634 1.365237 0.000000 25 C 4.864293 3.588323 2.539041 1.474582 0.000000 26 C 6.102828 4.727181 3.023617 2.507566 1.399438 27 C 7.283185 5.975517 4.405991 3.776836 2.419854 28 C 7.447346 6.306965 5.211365 4.269108 2.794646 29 C 6.478540 5.512640 4.953627 3.762260 2.420059 30 C 5.120043 4.128592 3.772886 2.484440 1.398629 31 C 8.822954 7.722896 6.621430 5.702776 4.228326 32 H 6.331482 7.342490 9.050909 9.478819 10.911670 33 H 5.010614 6.458425 8.786946 8.609208 9.785985 34 H 2.952320 3.073035 4.321928 4.696821 6.031487 35 H 4.930389 5.374441 6.848259 6.425871 7.132518 36 H 1.084757 2.125583 4.475308 3.907895 4.939815 37 H 4.931708 3.482989 1.079534 2.208833 2.944551 38 H 6.307002 4.852667 2.724083 2.737088 2.160564 39 H 8.228586 6.869495 5.064270 4.650160 3.401998 40 H 6.932078 6.144222 5.894670 4.629253 3.402385 41 H 4.457903 3.726148 4.039142 2.673906 2.143538 42 H 2.759930 4.148494 6.475192 6.207046 7.351467 43 H 3.058098 4.073780 6.035776 6.087862 7.361739 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406283 1.398510 0.000000 29 C 2.783518 2.421106 1.397463 0.000000 30 C 2.409043 2.783323 2.406124 1.384277 0.000000 31 C 3.716904 2.452467 1.433680 2.452535 3.717610 32 H 11.926122 13.247659 13.643689 12.776316 11.401899 33 H 11.074089 12.194437 12.175013 11.023291 9.775542 34 H 6.936747 8.213723 8.682385 7.986588 6.666475 35 H 8.197452 9.055849 8.980179 8.024181 7.046388 36 H 6.270732 7.329790 7.304853 6.205650 4.916488 37 H 2.911660 4.247236 5.289114 5.314836 4.316034 38 H 1.083652 2.128536 3.381991 3.867094 3.397532 39 H 2.144389 1.083715 2.155263 3.402938 3.867034 40 H 3.867363 3.403062 2.154165 1.083850 2.145714 41 H 3.387020 3.865791 3.390329 2.143748 1.082517 42 H 8.631981 9.740337 9.747672 8.640835 7.374795 43 H 8.487893 9.693773 9.917555 8.980652 7.666741 31 32 33 34 35 31 C 0.000000 32 H 15.054356 0.000000 33 H 13.461804 4.166409 0.000000 34 H 10.072664 5.610124 6.085646 0.000000 35 H 10.098948 8.022591 6.978523 4.187795 0.000000 36 H 8.618924 6.900837 4.882161 3.961364 5.185135 37 H 6.628387 9.737055 9.759575 5.032199 7.665965 38 H 4.579108 11.772853 11.295693 6.812163 8.525234 39 H 2.673611 14.052487 13.176710 8.981165 9.940697 40 H 2.673770 13.255175 11.196315 8.609924 8.218147 41 H 4.593539 10.782927 8.885293 6.287627 6.417397 42 H 11.050213 5.198673 2.576497 4.789646 6.249047 43 H 11.273010 4.796758 3.545944 4.768876 7.314003 36 37 38 39 40 36 H 0.000000 37 H 5.545744 0.000000 38 H 6.634100 2.243052 0.000000 39 H 8.333369 4.693589 2.450806 0.000000 40 H 6.514246 6.336646 4.950919 4.297963 0.000000 41 H 4.097762 4.789956 4.289935 4.949506 2.475360 42 H 2.495224 7.476668 8.882344 10.717274 8.887326 43 H 3.194496 6.906347 8.551673 10.578362 9.394838 41 42 43 41 H 0.000000 42 H 6.536286 0.000000 43 H 7.010358 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202190 0.0637655 0.0616390 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4152060169 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000179 -0.000123 0.000087 Rot= 1.000000 0.000003 -0.000001 -0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2017 766. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1140. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2465 2408. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 A.U. after 5 cycles NFock= 5 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 -0.000000623 0.000000827 -0.000000640 2 9 0.000000723 0.000002129 -0.000000490 3 9 0.000000914 -0.000000573 0.000000921 4 8 -0.000000609 -0.000000607 0.000000908 5 1 -0.000000689 0.000000584 -0.000000774 6 7 0.000000522 -0.000000901 0.000001284 7 7 -0.000000198 -0.000000246 0.000000494 8 7 -0.000000177 -0.000001024 -0.000000013 9 7 0.000000182 0.000000022 0.000000347 10 7 -0.000001407 0.000000928 0.000002880 11 6 0.000000958 0.000001145 -0.000001016 12 6 0.000001140 0.000000222 0.000000415 13 6 0.000001122 -0.000001051 0.000000615 14 6 0.000002162 0.000000627 -0.000000110 15 6 -0.000000914 -0.000000313 0.000000975 16 6 0.000001184 0.000000106 -0.000000361 17 6 0.000000427 0.000002198 -0.000000281 18 6 0.000000595 0.000001118 0.000000007 19 6 0.000001653 0.000000238 0.000000699 20 6 0.000002452 0.000000788 -0.000000008 21 6 -0.000001189 0.000000035 -0.000000751 22 6 -0.000000210 -0.000000573 -0.000000329 23 6 -0.000002116 -0.000000513 0.000000173 24 6 -0.000000390 -0.000000413 -0.000000766 25 6 -0.000000823 -0.000000669 -0.000000313 26 6 -0.000001603 -0.000000459 0.000000410 27 6 -0.000001198 -0.000001193 -0.000001149 28 6 -0.000000322 0.000000306 -0.000000369 29 6 -0.000000110 -0.000000886 -0.000000431 30 6 -0.000000049 0.000001016 0.000000444 31 6 -0.000000051 -0.000002230 -0.000003050 32 1 0.000000109 0.000000177 0.000000224 33 1 0.000001375 -0.000000750 0.000000655 34 1 -0.000000201 0.000001251 -0.000000222 35 1 0.000001451 0.000001505 -0.000000003 36 1 0.000000308 -0.000000617 0.000000171 37 1 -0.000001563 0.000000326 -0.000000850 38 1 -0.000001476 0.000000183 -0.000000716 39 1 -0.000001552 -0.000000196 -0.000000668 40 1 0.000000217 -0.000000472 0.000000281 41 1 -0.000000005 -0.000000606 0.000000474 42 1 0.000000571 -0.000000851 0.000000534 43 1 -0.000000591 -0.000000593 0.000000398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003050 RMS 0.000000943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003397 RMS 0.000000347 Search for a local minimum. Step number 108 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 53 54 55 56 58 59 60 61 62 63 64 65 68 69 70 71 72 74 75 77 78 79 81 82 83 84 85 86 88 89 90 91 93 94 95 96 97 98 100 101 102 103 104 105 106 107 108 DE= 2.11D-10 DEPred=-1.13D-10 R=-1.87D+00 Trust test=-1.87D+00 RLast= 5.75D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00154 0.00255 0.00463 0.00576 0.00780 Eigenvalues --- 0.01259 0.01406 0.01562 0.01620 0.01828 Eigenvalues --- 0.01868 0.01973 0.02005 0.02048 0.02116 Eigenvalues --- 0.02124 0.02144 0.02171 0.02189 0.02217 Eigenvalues --- 0.02234 0.02237 0.02272 0.02318 0.02415 Eigenvalues --- 0.02475 0.02543 0.02590 0.02642 0.02797 Eigenvalues --- 0.03296 0.03813 0.04499 0.05322 0.05640 Eigenvalues --- 0.05878 0.05892 0.06551 0.06772 0.07523 Eigenvalues --- 0.07667 0.08467 0.09179 0.10386 0.12736 Eigenvalues --- 0.13109 0.14595 0.15544 0.15890 0.15934 Eigenvalues --- 0.15991 0.16003 0.16007 0.16027 0.16130 Eigenvalues --- 0.16490 0.17848 0.19879 0.20587 0.21503 Eigenvalues --- 0.22008 0.22470 0.22885 0.23302 0.23981 Eigenvalues --- 0.24206 0.24295 0.24390 0.24778 0.24993 Eigenvalues --- 0.25206 0.25848 0.26174 0.27422 0.28445 Eigenvalues --- 0.29204 0.29861 0.30744 0.31912 0.32415 Eigenvalues --- 0.33150 0.33968 0.34426 0.35034 0.35130 Eigenvalues --- 0.35322 0.35370 0.35428 0.35474 0.35526 Eigenvalues --- 0.35594 0.35615 0.35813 0.35947 0.35957 Eigenvalues --- 0.36002 0.36191 0.36823 0.40671 0.42334 Eigenvalues --- 0.42760 0.43015 0.44189 0.46037 0.46455 Eigenvalues --- 0.46952 0.48232 0.48325 0.49588 0.49805 Eigenvalues --- 0.51307 0.51540 0.52034 0.53147 0.54038 Eigenvalues --- 0.54994 0.56667 0.57200 0.59188 0.60620 Eigenvalues --- 0.64984 0.67966 1.27292 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-9.00672236D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37581 0.62419 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 -0.00000 -0.00000 0.00000 0.00000 2.54103 R4 2.55793 -0.00000 -0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60608 0.00000 0.00000 -0.00000 0.00000 2.60608 R7 2.55825 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 -0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96314 0.00000 0.00000 0.00000 0.00001 2.96315 R22 2.77290 0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 -0.00000 -0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 -0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98652 -0.00000 -0.00000 -0.00001 -0.00001 2.98651 R26 2.54025 0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 -0.00000 -0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 -0.00000 0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 0.00000 0.00000 -0.00000 0.00000 2.51989 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 -0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 -0.00000 0.00000 0.00000 2.64082 R44 2.70926 -0.00000 -0.00000 0.00000 0.00000 2.70926 R45 2.61590 -0.00000 -0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86981 -0.00000 -0.00001 -0.00000 -0.00001 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79617 -0.00000 -0.00000 -0.00000 -0.00000 1.79617 A5 1.90787 0.00000 0.00000 0.00000 0.00000 1.90787 A6 2.09491 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 -0.00000 -0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 -0.00000 -0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 0.00000 -0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12590 -0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 -0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 -0.00000 -0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93104 -0.00000 -0.00000 -0.00000 -0.00000 1.93104 A16 1.88966 -0.00000 -0.00000 -0.00000 -0.00000 1.88966 A17 1.90190 0.00000 0.00000 0.00000 0.00001 1.90191 A18 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A19 1.87388 -0.00000 -0.00000 -0.00000 -0.00000 1.87388 A20 1.90505 -0.00000 0.00000 0.00000 0.00000 1.90505 A21 1.97115 0.00000 -0.00000 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0.00022 D91 0.00008 0.00000 0.00001 -0.00000 0.00001 0.00009 D92 -3.14137 0.00000 0.00002 -0.00000 0.00001 -3.14136 D93 -3.14142 -0.00000 -0.00001 -0.00000 -0.00001 -3.14143 D94 0.00011 -0.00000 -0.00001 -0.00000 -0.00001 0.00010 D95 0.00016 -0.00000 -0.00001 0.00000 -0.00001 0.00015 D96 -3.14150 0.00000 -0.00001 0.00000 -0.00001 -3.14150 D97 -0.00022 0.00000 -0.00000 0.00000 -0.00000 -0.00022 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14124 0.00000 -0.00001 0.00000 -0.00001 3.14123 D100 -0.00024 -0.00000 -0.00001 0.00000 -0.00001 -0.00025 D101 0.00012 -0.00000 -0.00000 0.00000 -0.00000 0.00012 D102 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D103 -3.14159 0.00000 -0.00001 0.00000 -0.00000 3.14159 D104 0.00020 -0.00000 -0.00000 0.00000 -0.00000 0.00020 D105 0.00012 0.00000 0.00000 -0.00000 0.00000 0.00012 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 -0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D112 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000379 0.000006 NO RMS Displacement 0.000082 0.000004 NO Predicted change in Energy=-2.097583D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733270 5.276110 7.319214 2 9 0 -1.124131 7.878258 3.771819 3 9 0 3.834230 9.718508 3.961284 4 8 0 3.139180 5.677387 4.877621 5 1 0 3.376301 5.429701 3.957927 6 7 0 5.318351 7.406732 0.969486 7 7 0 4.494929 6.002086 2.518944 8 7 0 4.996978 7.113151 3.110073 9 7 0 2.017023 7.547528 8.471827 10 7 0 -0.448332 9.374277 15.437622 11 6 0 4.707984 6.228367 1.237039 12 6 0 5.478122 7.936539 2.169330 13 6 0 4.934103 7.260036 4.554921 14 6 0 3.530500 6.987244 5.059300 15 6 0 2.380842 8.044488 4.920574 16 6 0 1.044650 7.520206 4.566576 17 6 0 0.090934 8.347722 4.105457 18 6 0 0.283517 9.778245 4.193639 19 6 0 1.558975 10.217526 4.182520 20 6 0 2.589610 9.395835 4.384405 21 6 0 3.039704 7.615086 6.291399 22 6 0 2.290622 6.927853 7.363305 23 6 0 1.090236 5.482058 8.895668 24 6 0 1.333301 6.743645 9.357392 25 6 0 0.942630 7.293548 10.668642 26 6 0 0.246451 6.522514 11.606335 27 6 0 -0.113422 7.052221 12.832483 28 6 0 0.221009 8.374226 13.142796 29 6 0 0.916198 9.154752 12.215221 30 6 0 1.270943 8.614284 10.991182 31 6 0 -0.149430 8.927598 14.412439 32 1 0 4.413042 5.519280 0.476856 33 1 0 5.925013 8.892392 2.399101 34 1 0 0.837731 6.466639 4.694966 35 1 0 -0.579349 10.398480 4.430171 36 1 0 3.646778 8.420251 6.691233 37 1 0 0.580734 4.667185 9.387383 38 1 0 -0.020583 5.496315 11.382932 39 1 0 -0.652529 6.446824 13.551716 40 1 0 1.175221 10.179282 12.456005 41 1 0 1.809375 9.212507 10.267261 42 1 0 5.278835 8.256615 4.810857 43 1 0 5.595455 6.522499 5.016076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245944 0.000000 3 F 5.951859 5.292236 0.000000 4 O 2.845871 4.923662 4.201598 0.000000 5 H 3.744515 5.126788 4.313186 0.981536 0.000000 6 N 7.596801 7.041376 4.061745 4.797180 4.075657 7 N 5.585373 6.055043 4.040874 2.739861 1.910398 8 N 5.634125 6.204133 2.977319 2.938887 2.485850 9 N 2.562883 5.662711 5.325448 4.204162 5.167990 10 N 9.352161 11.780736 12.254190 11.749505 12.726779 11 C 6.837292 6.569689 4.512875 4.002319 3.132806 12 C 6.900949 6.794196 3.014779 4.231933 3.728399 13 C 4.671467 6.139841 2.757936 2.414676 2.476545 14 C 3.356371 4.910916 2.959340 1.379081 1.913828 15 C 3.719776 3.692168 2.415558 2.485977 2.958840 16 C 3.617620 2.337403 3.602870 2.807095 3.190182 17 C 4.739230 1.344653 3.988998 4.125376 4.396618 18 C 5.669234 2.401948 3.558809 5.043775 5.341414 19 C 5.855494 3.583282 2.339818 4.857269 5.126049 20 C 5.130161 4.058346 1.353599 3.791060 4.065831 21 C 2.869491 4.873917 3.238070 2.400696 3.214700 22 C 1.743800 5.046046 4.663072 2.909010 3.875534 23 C 1.714968 6.074457 7.058695 4.514535 5.441519 24 C 2.543188 6.206846 6.649995 4.946357 5.920686 25 C 3.989215 7.223542 7.696131 6.400995 7.377695 26 C 4.705695 8.068221 9.029582 7.372769 8.335968 27 C 6.079554 9.154206 10.069321 8.703414 9.673081 28 C 6.767523 9.480010 9.958043 9.170702 10.148296 29 C 6.299394 8.779716 8.772698 8.418675 9.386748 30 C 4.984025 7.641814 7.563678 7.035006 8.002549 31 C 8.197058 10.736570 11.212570 10.596772 11.574234 32 H 7.352426 6.861621 5.487238 4.584152 3.633278 33 H 7.406464 7.252809 2.737564 4.923432 4.573411 34 H 3.017619 2.587232 4.482404 2.439866 2.839508 35 H 6.319293 2.661153 4.490200 6.026308 6.368591 36 H 3.733830 5.619458 3.028735 3.327183 4.060481 37 H 2.444679 6.689702 8.095904 5.282434 6.154318 38 H 4.431512 8.051118 9.368424 7.234359 8.165413 39 H 6.775448 9.895342 11.082027 9.497843 10.454990 40 H 7.123141 9.273447 8.913076 9.030841 9.981012 41 H 4.918536 7.250962 6.642396 6.581313 7.521475 42 H 5.267474 6.497747 2.223914 3.351864 3.512629 43 H 4.666305 6.967000 3.798550 2.601283 2.690452 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197786 6.630627 6.149570 0.000000 10 N 15.698816 14.237266 13.665012 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431815 12 C 1.321305 2.197955 1.339576 7.200833 14.602655 13 C 3.608948 2.433211 1.453655 4.892255 12.323709 14 C 4.483186 2.890340 2.442518 3.774900 11.368316 15 C 4.964553 3.795865 3.315036 3.604265 10.971821 16 C 5.587168 4.289745 4.231783 4.024579 11.128621 17 C 6.168116 5.235857 5.155988 4.838937 11.391339 18 C 6.431857 5.899149 5.522096 5.126795 11.275014 19 C 5.688326 5.399744 4.754697 5.073150 11.463755 20 C 4.802523 4.315984 3.553869 4.522290 11.463122 21 C 5.792961 4.353259 3.768779 2.409296 9.945579 22 C 7.090655 5.402208 5.044668 1.299105 8.870257 23 C 9.187257 7.247412 7.169115 2.303203 7.766191 24 C 9.310062 7.570348 7.251762 1.377653 6.860295 25 C 10.641116 8.983556 8.579174 2.458622 5.385850 26 C 11.817299 10.044953 9.752068 3.743090 4.826390 27 C 13.052223 11.344988 10.983858 4.878467 3.505833 28 C 13.232853 11.694429 11.182831 5.072183 2.591206 29 C 12.202503 10.805758 10.184528 4.219951 3.506280 30 C 10.875389 9.433795 8.845825 2.835799 4.827455 31 C 14.591869 13.099004 12.550745 6.472170 1.157526 32 H 2.150522 2.099984 3.132929 8.589194 16.196249 33 H 2.149191 3.226975 2.128950 7.345682 14.520839 34 H 5.902451 4.280885 4.497688 4.101673 11.203257 35 H 7.463897 6.980642 6.605412 5.586060 11.055775 36 H 6.046467 4.896415 4.044287 2.566761 9.704608 37 H 10.040474 8.017377 8.055469 3.346273 7.734409 38 H 11.857223 9.960719 9.809702 4.102906 5.626907 39 H 13.960134 12.182618 11.890703 5.843229 3.488313 40 H 12.521687 11.278945 10.552413 4.848550 3.489126 41 H 10.100611 8.806555 8.111316 2.457409 5.644116 42 H 3.934462 3.309119 2.068724 4.954283 12.123438 43 H 4.151330 2.778067 2.083241 5.079181 12.380171 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070877 3.611968 1.516218 0.000000 15 C 4.720415 4.144169 2.695961 1.568031 0.000000 16 C 5.116120 5.057252 3.898162 2.589647 1.478376 17 C 5.834092 5.739290 4.984111 3.819859 2.449499 18 C 6.396798 5.871424 5.300929 4.368289 2.816580 19 C 5.874138 4.961405 4.502990 3.884632 2.437680 20 C 4.942294 3.921684 3.176061 2.672464 1.468741 21 C 5.500246 4.800069 2.594256 1.467357 1.580394 22 C 6.622995 6.176972 3.871093 2.617110 2.687368 23 C 8.502922 8.397717 6.064537 4.789384 4.902355 24 C 8.808753 8.382766 6.024629 4.833282 4.740768 25 C 10.211152 9.655176 7.301408 6.185112 5.972658 26 C 11.292214 10.882413 8.499439 7.339252 7.181325 27 C 12.584872 12.072705 9.697357 8.585148 8.354893 28 C 12.902895 12.175621 9.859324 8.844171 8.507557 29 C 11.977556 11.100231 8.855152 7.920851 7.522616 30 C 10.613631 9.797182 7.528492 6.552869 6.197485 31 C 14.299352 13.510930 11.215780 10.236604 9.862943 32 H 1.080589 3.137197 4.464566 4.892095 5.500286 33 H 3.150964 1.079889 2.879939 4.054619 4.431468 34 H 5.195468 5.483855 4.174848 2.766725 2.218489 35 H 7.452639 6.918490 6.345357 5.378029 3.813727 36 H 5.973169 4.902592 2.750843 2.174911 2.208851 37 H 9.268203 9.315223 7.001956 5.728534 5.882087 38 H 11.217592 11.003677 8.618663 7.404146 7.349972 39 H 13.432576 13.013948 10.621398 9.482137 9.287114 40 H 12.407874 11.373677 9.223790 8.393312 7.924240 41 H 9.942431 8.981330 6.797566 5.919200 5.502536 42 H 4.148715 2.668301 1.085132 2.174787 2.907816 43 H 3.892973 3.180761 1.092709 2.117049 3.557992 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638988 3.743039 4.083677 3.662325 2.647693 22 C 3.118497 4.179501 4.711686 4.634075 3.879971 23 C 4.785098 5.670693 6.420054 6.697622 6.157700 24 C 4.861921 5.630218 6.080722 6.236832 5.774341 25 C 6.107126 6.701647 6.966621 7.141380 6.828161 26 C 7.154769 7.721318 8.096248 8.395765 8.118044 27 C 8.359746 8.825025 9.067435 9.361513 9.174362 28 C 8.657902 9.038314 9.058840 9.245240 9.130354 29 C 7.822404 8.191498 8.070614 8.128158 8.011249 30 C 6.521026 6.991187 6.966807 7.000802 6.782272 31 C 10.017364 10.326079 10.263280 10.451498 10.405914 32 H 5.663531 6.312483 7.000445 6.629567 5.798407 33 H 5.513509 6.102851 5.985948 4.898862 3.914052 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324108 36 H 3.477832 4.397218 4.403822 3.725957 2.718607 37 H 5.620954 6.456392 7.292890 7.671625 7.171157 38 H 7.189823 7.816943 8.373370 8.753900 8.426075 39 H 9.206807 9.664262 9.977382 10.338800 10.161088 40 H 8.326513 8.617537 8.320015 8.282468 8.231950 41 H 5.995540 6.455132 6.287860 6.172264 5.937202 42 H 4.304682 5.236430 5.258280 4.251745 2.951544 43 H 4.680523 5.870300 6.284343 5.535450 4.205969 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615457 2.219634 1.365237 0.000000 25 C 4.864294 3.588323 2.539039 1.474583 0.000000 26 C 6.102829 4.727181 3.023613 2.507566 1.399438 27 C 7.283186 5.975516 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269106 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822956 7.722896 6.621426 5.702775 4.228325 32 H 6.331459 7.342474 9.050902 9.478807 10.911658 33 H 5.010639 6.458447 8.786970 8.609224 9.785997 34 H 2.952323 3.073051 4.321928 4.696864 6.031549 35 H 4.930416 5.374502 6.848314 6.426007 7.132710 36 H 1.084756 2.125580 4.475312 3.907887 4.939803 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.307000 4.852666 2.724078 2.737087 2.160564 39 H 8.228586 6.869494 5.064265 4.650159 3.401998 40 H 6.932082 6.144225 5.894670 4.629254 3.402385 41 H 4.457908 3.726152 4.039144 2.673909 2.143539 42 H 2.759940 4.148495 6.475199 6.207035 7.351449 43 H 3.058114 4.073784 6.035789 6.087847 7.361711 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398512 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717609 32 H 11.926117 13.247653 13.643676 12.776298 11.401881 33 H 11.074093 12.194440 12.175021 11.023306 9.775560 34 H 6.936841 8.213816 8.682457 7.986635 6.666512 35 H 8.197707 9.056124 8.980424 8.024371 7.046546 36 H 6.270714 7.329772 7.304839 6.205643 4.916483 37 H 2.911656 4.247230 5.289109 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083715 2.155264 3.402940 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631947 9.740301 9.747647 8.640825 7.374791 43 H 8.487836 9.693714 9.917516 8.980640 7.666738 31 32 33 34 35 31 C 0.000000 32 H 15.054343 0.000000 33 H 13.461812 4.166409 0.000000 34 H 10.072739 5.610062 6.085697 0.000000 35 H 10.099208 8.022423 6.978558 4.187793 0.000000 36 H 8.618910 6.900817 4.882179 3.961366 5.185166 37 H 6.628382 9.737050 9.759599 5.032182 7.665996 38 H 4.579107 11.772852 11.295692 6.812277 8.525511 39 H 2.673611 14.052484 13.176710 8.981274 9.941003 40 H 2.673770 13.255154 11.196335 8.609955 8.218308 41 H 4.593538 10.782905 8.885319 6.287635 6.417489 42 H 11.050187 5.198670 2.576495 4.789660 6.249066 43 H 11.272969 4.796777 3.545922 4.768875 7.314009 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634076 2.243045 0.000000 39 H 8.333347 4.693583 2.450806 0.000000 40 H 6.514244 6.336645 4.950920 4.297965 0.000000 41 H 4.097767 4.789958 4.289936 4.949507 2.475359 42 H 2.495236 7.476680 8.882299 10.717231 8.887326 43 H 3.194520 6.906370 8.551595 10.578288 9.394842 41 42 43 41 H 0.000000 42 H 6.536300 0.000000 43 H 7.010384 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202184 0.0637651 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4146271098 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000094 0.000061 -0.000045 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2684. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2684. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2885 851. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 A.U. after 5 cycles NFock= 5 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 -0.000001033 0.000000104 -0.000000555 2 9 0.000000648 0.000001903 -0.000000469 3 9 0.000001360 -0.000000006 0.000000681 4 8 -0.000000461 -0.000000205 -0.000000015 5 1 -0.000000412 0.000000108 -0.000000300 6 7 0.000000872 -0.000000121 0.000000498 7 7 0.000000082 -0.000000123 -0.000000009 8 7 0.000000252 -0.000000321 0.000000370 9 7 -0.000000362 -0.000000302 -0.000000066 10 7 -0.000000417 -0.000001040 -0.000001001 11 6 0.000000320 0.000000062 0.000000190 12 6 0.000001120 -0.000000582 0.000000622 13 6 0.000000298 -0.000000784 0.000000431 14 6 -0.000000001 0.000000353 0.000000084 15 6 0.000000419 -0.000000100 -0.000000275 16 6 0.000000431 0.000000928 -0.000000158 17 6 0.000000656 0.000001487 -0.000000201 18 6 0.000001336 0.000001026 0.000000156 19 6 0.000001516 0.000000882 0.000000336 20 6 0.000001089 0.000000448 0.000000507 21 6 0.000000131 -0.000000436 0.000000581 22 6 -0.000000264 -0.000000081 -0.000000153 23 6 -0.000001105 0.000000105 -0.000000605 24 6 -0.000000689 -0.000000085 -0.000000285 25 6 -0.000000745 -0.000000211 -0.000000230 26 6 -0.000001117 -0.000000047 -0.000000518 27 6 -0.000001096 -0.000000095 -0.000000526 28 6 -0.000000747 -0.000000506 -0.000000119 29 6 -0.000000272 -0.000000596 0.000000117 30 6 -0.000000288 -0.000000478 0.000000041 31 6 -0.000000854 0.000000038 0.000000796 32 1 0.000000206 0.000000346 -0.000000086 33 1 0.000001183 -0.000000617 0.000000803 34 1 -0.000000117 0.000000925 -0.000000433 35 1 0.000001534 0.000001633 0.000000129 36 1 0.000000363 -0.000000508 0.000000336 37 1 -0.000001575 0.000000129 -0.000000788 38 1 -0.000001557 -0.000000035 -0.000000770 39 1 -0.000001537 -0.000000131 -0.000000651 40 1 0.000000151 -0.000000656 0.000000356 41 1 0.000000144 -0.000000491 0.000000228 42 1 0.000000605 -0.000000856 0.000000638 43 1 -0.000000066 -0.000001066 0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001903 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 0.000001056 RMS 0.000000084 Search for a local minimum. Step number 109 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 80 99 108 109 DE= -1.92D-10 DEPred=-2.10D-10 R= 9.15D-01 Trust test= 9.15D-01 RLast= 3.68D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00056 0.00226 0.00267 0.00346 0.00976 Eigenvalues --- 0.01284 0.01521 0.01560 0.01601 0.01830 Eigenvalues --- 0.01869 0.01990 0.02011 0.02061 0.02115 Eigenvalues --- 0.02132 0.02169 0.02175 0.02193 0.02219 Eigenvalues --- 0.02233 0.02235 0.02262 0.02322 0.02442 Eigenvalues --- 0.02475 0.02541 0.02590 0.02646 0.02825 Eigenvalues --- 0.03086 0.03779 0.04467 0.05321 0.05633 Eigenvalues --- 0.05819 0.05888 0.06601 0.06746 0.07570 Eigenvalues --- 0.07801 0.08590 0.09182 0.10307 0.12537 Eigenvalues --- 0.13242 0.14313 0.15623 0.15896 0.15946 Eigenvalues --- 0.15997 0.16004 0.16008 0.16027 0.16133 Eigenvalues --- 0.16587 0.17786 0.19765 0.20470 0.21410 Eigenvalues --- 0.22016 0.22381 0.22888 0.23106 0.24030 Eigenvalues --- 0.24224 0.24328 0.24457 0.24675 0.24996 Eigenvalues --- 0.25188 0.25891 0.26177 0.27301 0.28398 Eigenvalues --- 0.29334 0.29931 0.30864 0.31923 0.32457 Eigenvalues --- 0.33144 0.33932 0.34473 0.35040 0.35121 Eigenvalues --- 0.35332 0.35377 0.35435 0.35478 0.35533 Eigenvalues --- 0.35589 0.35643 0.35786 0.35885 0.35961 Eigenvalues --- 0.36005 0.36201 0.36682 0.40695 0.42348 Eigenvalues --- 0.42757 0.43166 0.44195 0.46047 0.46500 Eigenvalues --- 0.46969 0.48278 0.48315 0.49563 0.49919 Eigenvalues --- 0.51308 0.51553 0.52072 0.53118 0.53631 Eigenvalues --- 0.54770 0.56670 0.57017 0.59201 0.60727 Eigenvalues --- 0.65000 0.67664 1.34867 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-4.16258703D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.60339887D-04 Quartic linear search produced a step of 0.01508. Iteration 1 RMS(Cart)= 0.00003018 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 -0.00000 0.00000 0.00000 3.29530 R2 3.24082 0.00000 0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 0.00000 -0.00000 0.00000 0.00000 2.55793 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60608 0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 -0.00000 -0.00000 0.00000 0.00000 2.55824 R8 2.49691 -0.00000 -0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 0.00000 0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 -0.00000 0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86524 0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 -0.00000 -0.00000 0.00000 0.00000 2.05060 R20 2.06492 0.00000 -0.00000 0.00000 0.00000 2.06492 R21 2.96315 -0.00000 0.00000 -0.00000 -0.00000 2.96315 R22 2.77290 0.00000 0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 -0.00000 -0.00000 0.00000 -0.00000 2.79373 R24 2.77552 0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98651 0.00000 -0.00000 0.00000 0.00000 2.98652 R26 2.54025 0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73277 -0.00000 -0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 0.00000 -0.00000 0.00000 0.00000 2.05727 R31 2.51989 0.00000 0.00000 0.00000 0.00000 2.51989 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 -0.00000 0.00000 0.00000 2.04780 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 0.00000 0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 0.00000 -0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79617 0.00000 -0.00000 0.00000 0.00000 1.79617 A5 1.90787 -0.00000 0.00000 -0.00000 -0.00000 1.90787 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 -0.00000 -0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 0.00000 -0.00000 0.00000 0.00000 1.95486 A9 1.99788 -0.00000 -0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 -0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 -0.00000 0.00000 0.00000 2.12589 A12 1.92604 0.00000 -0.00000 0.00000 0.00000 1.92604 A13 2.21201 -0.00000 -0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93104 0.00000 -0.00000 -0.00000 -0.00000 1.93104 A16 1.88966 -0.00000 -0.00000 -0.00000 -0.00000 1.88966 A17 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A18 1.96153 0.00000 0.00000 -0.00000 -0.00000 1.96153 A19 1.87388 -0.00000 -0.00000 0.00000 0.00000 1.87388 A20 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A21 1.97115 -0.00000 -0.00000 -0.00000 -0.00000 1.97115 A22 2.00502 -0.00000 -0.00000 0.00000 0.00000 2.00502 A23 2.00656 -0.00000 -0.00000 -0.00000 -0.00000 2.00656 A24 2.12703 0.00000 0.00000 0.00000 0.00000 2.12703 A25 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A26 2.03168 -0.00000 0.00000 0.00000 0.00000 2.03169 A27 2.15129 0.00000 -0.00000 0.00000 0.00000 2.15129 A28 1.94695 0.00000 0.00000 0.00000 0.00000 1.94695 A29 2.08076 -0.00000 0.00000 -0.00000 -0.00000 2.08076 A30 2.10293 -0.00000 -0.00000 -0.00000 -0.00000 2.10293 A31 2.10026 0.00000 -0.00000 -0.00000 -0.00000 2.10026 A32 2.08294 0.00000 0.00000 -0.00000 -0.00000 2.08294 A33 2.09989 -0.00000 -0.00000 0.00000 0.00000 2.09989 A34 2.10749 -0.00000 -0.00000 0.00000 0.00000 2.10749 A35 2.07240 0.00000 -0.00000 0.00000 0.00000 2.07241 A36 2.08697 -0.00000 0.00000 -0.00000 -0.00000 2.08697 A37 2.03479 0.00000 -0.00000 0.00000 0.00000 2.03479 A38 2.06153 0.00000 -0.00000 0.00000 0.00000 2.06154 A39 2.17201 -0.00000 0.00000 -0.00000 -0.00000 2.17201 A40 2.12803 -0.00000 0.00000 -0.00000 -0.00000 2.12803 A41 2.05346 0.00000 -0.00000 0.00000 0.00000 2.05346 A42 2.11350 -0.00000 0.00000 0.00000 0.00000 2.11350 A43 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A44 2.18929 -0.00000 -0.00000 0.00000 0.00000 2.18929 A45 2.02629 0.00000 -0.00000 0.00000 0.00000 2.02629 A46 2.14644 -0.00000 0.00000 -0.00000 -0.00000 2.14644 A47 1.92981 0.00000 -0.00000 -0.00000 -0.00000 1.92981 A48 1.94080 0.00000 -0.00000 0.00000 0.00000 1.94080 A49 1.98896 0.00000 -0.00000 0.00000 0.00000 1.98896 A50 2.19489 0.00000 0.00000 0.00000 0.00000 2.19489 A51 2.09906 -0.00000 -0.00000 -0.00000 -0.00000 2.09906 A52 1.93382 0.00000 -0.00000 0.00000 0.00000 1.93382 A53 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A54 2.24915 -0.00000 0.00000 -0.00000 -0.00000 2.24915 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07772 -0.00000 0.00000 -0.00000 -0.00000 2.07772 A57 2.21202 0.00000 -0.00000 0.00000 0.00000 2.21202 A58 2.12018 0.00000 -0.00000 0.00000 0.00000 2.12018 A59 2.08866 -0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07434 -0.00000 0.00000 -0.00000 -0.00000 2.07434 A61 2.10873 0.00000 -0.00000 0.00000 0.00000 2.10873 A62 2.10157 -0.00000 -0.00000 -0.00000 -0.00000 2.10157 A63 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A64 2.09030 0.00000 -0.00000 0.00000 0.00000 2.09030 A65 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A66 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A67 2.09400 -0.00000 0.00000 -0.00000 -0.00000 2.09400 A68 2.09391 0.00000 -0.00000 0.00000 0.00000 2.09391 A69 2.09528 -0.00000 -0.00000 0.00000 0.00000 2.09528 A70 2.09017 0.00000 -0.00000 0.00000 0.00000 2.09017 A71 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A72 2.09932 -0.00000 -0.00000 -0.00000 -0.00000 2.09932 A73 2.10883 -0.00000 -0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 0.00000 0.00000 0.00000 2.07645 A75 2.09790 0.00000 0.00000 -0.00000 -0.00000 2.09790 A76 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A77 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00920 -0.00000 0.00000 -0.00000 -0.00000 0.00920 D2 3.12517 -0.00000 0.00000 -0.00000 -0.00000 3.12517 D3 -0.00783 0.00000 -0.00000 0.00000 0.00000 -0.00783 D4 3.14006 0.00000 -0.00000 -0.00000 -0.00000 3.14005 D5 -0.81323 -0.00000 -0.00000 -0.00001 -0.00001 -0.81324 D6 1.73351 -0.00000 -0.00000 -0.00001 -0.00001 1.73351 D7 2.95450 -0.00000 -0.00000 -0.00000 -0.00001 2.95450 D8 -0.00820 -0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13399 0.00000 -0.00000 -0.00000 -0.00000 3.13399 D10 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D11 -3.13189 0.00000 -0.00000 0.00000 0.00000 -3.13188 D12 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D13 3.12649 -0.00000 0.00000 0.00000 0.00000 3.12649 D14 0.00525 0.00000 -0.00000 0.00000 0.00000 0.00525 D15 -3.13693 0.00000 -0.00000 0.00000 0.00000 -3.13693 D16 -0.00506 0.00000 -0.00000 0.00000 0.00000 -0.00506 D17 3.13461 -0.00000 0.00000 -0.00000 -0.00000 3.13461 D18 -3.12952 0.00000 -0.00000 -0.00001 -0.00001 -3.12953 D19 0.01014 -0.00000 0.00000 -0.00001 -0.00001 0.01014 D20 -0.87100 0.00000 0.00000 0.00001 0.00001 -0.87099 D21 -3.02769 0.00000 0.00000 0.00001 0.00001 -3.02768 D22 1.18540 0.00000 0.00000 0.00001 0.00001 1.18541 D23 2.25193 0.00000 0.00000 0.00001 0.00001 2.25194 D24 0.09524 0.00000 0.00000 0.00001 0.00001 0.09525 D25 -1.97486 0.00000 0.00000 0.00001 0.00001 -1.97485 D26 -0.00786 0.00000 -0.00000 0.00000 0.00000 -0.00786 D27 -3.12538 0.00000 -0.00000 0.00000 0.00000 -3.12538 D28 0.00162 -0.00000 -0.00000 -0.00000 -0.00000 0.00162 D29 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14060 D30 1.15002 0.00000 0.00000 0.00000 0.00000 1.15002 D31 -1.34980 0.00000 0.00000 0.00000 0.00000 -1.34979 D32 -2.65835 -0.00000 0.00000 0.00000 0.00000 -2.65835 D33 -3.01850 0.00000 0.00000 0.00000 0.00000 -3.01849 D34 0.76487 0.00000 0.00000 0.00000 0.00000 0.76488 D35 -0.54368 -0.00000 0.00000 0.00000 0.00000 -0.54368 D36 -0.92345 0.00000 0.00000 0.00000 0.00000 -0.92345 D37 2.85991 0.00000 0.00000 0.00000 0.00000 2.85992 D38 1.55136 -0.00000 0.00000 0.00000 0.00000 1.55136 D39 -0.03814 -0.00000 -0.00000 0.00000 0.00000 -0.03813 D40 -2.56368 -0.00000 -0.00000 -0.00000 -0.00000 -2.56368 D41 2.45032 -0.00000 -0.00000 0.00000 0.00000 2.45032 D42 -0.07522 -0.00000 -0.00000 -0.00001 -0.00001 -0.07523 D43 0.10053 -0.00000 0.00000 -0.00000 -0.00000 0.10052 D44 2.67384 0.00000 0.00000 0.00000 0.00000 2.67384 D45 -2.36174 0.00000 0.00000 -0.00000 -0.00000 -2.36174 D46 0.21157 0.00000 -0.00000 0.00000 0.00000 0.21157 D47 -2.85262 -0.00000 0.00000 -0.00001 -0.00001 -2.85263 D48 0.30341 -0.00000 0.00000 -0.00001 -0.00001 0.30340 D49 -0.25728 0.00000 0.00000 -0.00000 -0.00000 -0.25728 D50 2.89876 0.00000 0.00000 -0.00000 -0.00000 2.89876 D51 2.32186 -0.00000 0.00000 -0.00001 -0.00001 2.32185 D52 -0.80529 -0.00000 0.00000 -0.00001 -0.00001 -0.80530 D53 0.03045 -0.00000 -0.00000 0.00001 0.00001 0.03046 D54 3.04215 0.00000 -0.00000 0.00001 0.00001 3.04216 D55 -2.52106 -0.00000 -0.00000 0.00000 0.00000 -2.52106 D56 0.49064 -0.00000 -0.00000 0.00000 0.00000 0.49064 D57 1.19108 0.00000 -0.00000 0.00001 0.00001 1.19109 D58 -2.08040 0.00000 -0.00000 0.00001 0.00001 -2.08039 D59 -0.21496 -0.00000 -0.00000 0.00000 0.00000 -0.21495 D60 -2.56676 -0.00000 -0.00000 0.00000 0.00000 -2.56676 D61 2.31334 -0.00000 0.00000 -0.00000 -0.00000 2.31333 D62 -0.03846 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D63 3.13311 0.00000 -0.00000 0.00000 0.00000 3.13312 D64 -0.20402 -0.00000 -0.00000 0.00000 0.00000 -0.20402 D65 -0.02306 -0.00000 -0.00000 -0.00000 -0.00000 -0.02306 D66 2.92299 -0.00000 -0.00000 0.00000 -0.00000 2.92299 D67 -2.84909 0.00000 -0.00000 0.00000 0.00000 -2.84909 D68 0.46852 0.00000 -0.00000 0.00000 0.00000 0.46852 D69 0.48412 0.00000 -0.00000 0.00000 0.00000 0.48412 D70 -2.48146 0.00000 -0.00000 0.00000 0.00000 -2.48146 D71 -0.25695 -0.00000 0.00000 -0.00000 -0.00000 -0.25695 D72 2.69625 -0.00000 0.00000 -0.00000 -0.00000 2.69625 D73 2.76717 0.00000 -0.00000 0.00000 0.00000 2.76717 D74 -0.24004 0.00000 -0.00000 0.00000 0.00000 -0.24004 D75 -0.09100 0.00000 -0.00000 0.00001 0.00001 -0.09099 D76 3.02348 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-0.00000 0.00010 D95 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D96 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14123 -0.00000 -0.00000 -0.00000 -0.00000 3.14122 D100 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D103 3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D104 0.00020 0.00000 -0.00000 -0.00000 -0.00000 0.00020 D105 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 0.00000 -0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-8.708763D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733272 5.276105 7.319213 2 9 0 -1.124131 7.878287 3.771842 3 9 0 3.834243 9.718505 3.961288 4 8 0 3.139173 5.677383 4.877617 5 1 0 3.376286 5.429700 3.957919 6 7 0 5.318355 7.406728 0.969482 7 7 0 4.494908 6.002090 2.518933 8 7 0 4.996974 7.113144 3.110068 9 7 0 2.017026 7.547522 8.471826 10 7 0 -0.448357 9.374286 15.437607 11 6 0 4.707968 6.228372 1.237029 12 6 0 5.478134 7.936527 2.169329 13 6 0 4.934105 7.260022 4.554916 14 6 0 3.530501 6.987238 5.059297 15 6 0 2.380851 8.044487 4.920576 16 6 0 1.044653 7.520215 4.566582 17 6 0 0.090939 8.347740 4.105475 18 6 0 0.283532 9.778261 4.193667 19 6 0 1.558993 10.217535 4.182542 20 6 0 2.589623 9.395836 4.384415 21 6 0 3.039712 7.615077 6.291401 22 6 0 2.290626 6.927846 7.363305 23 6 0 1.090237 5.482053 8.895667 24 6 0 1.333303 6.743641 9.357391 25 6 0 0.942630 7.293546 10.668639 26 6 0 0.246493 6.522497 11.606353 27 6 0 -0.113386 7.052208 12.832497 28 6 0 0.220997 8.374230 13.142787 29 6 0 0.916145 9.154770 12.215194 30 6 0 1.270896 8.614299 10.991158 31 6 0 -0.149448 8.927606 14.412427 32 1 0 4.413016 5.519294 0.476842 33 1 0 5.925039 8.892372 2.399104 34 1 0 0.837729 6.466649 4.694965 35 1 0 -0.579328 10.398501 4.430210 36 1 0 3.646790 8.420239 6.691236 37 1 0 0.580731 4.667183 9.387381 38 1 0 -0.020500 5.496284 11.382968 39 1 0 -0.652460 6.446799 13.551745 40 1 0 1.175133 10.179313 12.455960 41 1 0 1.809298 9.212532 10.267223 42 1 0 5.278844 8.256596 4.810857 43 1 0 5.595453 6.522477 5.016066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245946 0.000000 3 F 5.951862 5.292236 0.000000 4 O 2.845870 4.923665 4.201600 0.000000 5 H 3.744514 5.126788 4.313187 0.981536 0.000000 6 N 7.596806 7.041393 4.061748 4.797185 4.075663 7 N 5.585372 6.055038 4.040867 2.739862 1.910400 8 N 5.634125 6.204136 2.977318 2.938888 2.485853 9 N 2.562883 5.662695 5.325448 4.204162 5.167989 10 N 9.352161 11.780695 12.254186 11.749505 12.726779 11 C 6.837295 6.569693 4.512871 4.002323 3.132810 12 C 6.900953 6.794213 3.014786 4.231938 3.728405 13 C 4.671466 6.139843 2.757939 2.414676 2.476546 14 C 3.356371 4.910917 2.959342 1.379081 1.913828 15 C 3.719779 3.692168 2.415558 2.485976 2.958836 16 C 3.617625 2.337403 3.602870 2.807096 3.190178 17 C 4.739232 1.344653 3.988999 4.125378 4.396616 18 C 5.669233 2.401948 3.558809 5.043776 5.341413 19 C 5.855494 3.583282 2.339818 4.857271 5.126048 20 C 5.130163 4.058346 1.353599 3.791061 4.065830 21 C 2.869491 4.873915 3.238072 2.400695 3.214699 22 C 1.743800 5.046039 4.663073 2.909010 3.875532 23 C 1.714968 6.074450 7.058696 4.514535 5.441518 24 C 2.543188 6.206832 6.649996 4.946357 5.920685 25 C 3.989215 7.223520 7.696130 6.400994 7.377694 26 C 4.705695 8.068230 9.029586 7.372767 8.335967 27 C 6.079555 9.154205 10.069323 8.703413 9.673080 28 C 6.767523 9.479976 9.958040 9.170702 10.148296 29 C 6.299394 8.779654 8.772688 8.418676 9.386747 30 C 4.984025 7.641753 7.563669 7.035007 8.002548 31 C 8.197059 10.736532 11.212565 10.596772 11.574233 32 H 7.352429 6.861623 5.487232 4.584156 3.633282 33 H 7.406468 7.252832 2.737579 4.923437 4.573417 34 H 3.017627 2.587232 4.482404 2.439866 2.839502 35 H 6.319289 2.661154 4.490200 6.026307 6.368589 36 H 3.733830 5.619453 3.028737 3.327183 4.060482 37 H 2.444679 6.689695 8.095905 5.282433 6.154317 38 H 4.431512 8.051160 9.368433 7.234357 8.165411 39 H 6.775448 9.895359 11.082032 9.497841 10.454988 40 H 7.123141 9.273362 8.913062 9.030842 9.981012 41 H 4.918537 7.250875 6.642381 6.581315 7.521475 42 H 5.267472 6.497750 2.223919 3.351864 3.512630 43 H 4.666302 6.967002 3.798553 2.601281 2.690453 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197790 6.630626 6.149571 0.000000 10 N 15.698818 14.237266 13.665015 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830940 15.431814 12 C 1.321305 2.197955 1.339576 7.200838 14.602659 13 C 3.608948 2.433211 1.453655 4.892258 12.323716 14 C 4.483189 2.890338 2.442518 3.774901 11.368317 15 C 4.964556 3.795855 3.315033 3.604264 10.971815 16 C 5.587176 4.289735 4.231782 4.024573 11.128605 17 C 6.168130 5.235851 5.155991 4.838923 11.391306 18 C 6.431872 5.899143 5.522098 5.126776 11.274974 19 C 5.688338 5.399738 4.754698 5.073137 11.463726 20 C 4.802530 4.315976 3.553868 4.522285 11.463109 21 C 5.792965 4.353256 3.768779 2.409295 9.945579 22 C 7.090659 5.402206 5.044669 1.299105 8.870257 23 C 9.187261 7.247411 7.169115 2.303202 7.766191 24 C 9.310066 7.570347 7.251763 1.377653 6.860294 25 C 10.641120 8.983555 8.579176 2.458622 5.385850 26 C 11.817303 10.044951 9.752066 3.743089 4.826389 27 C 13.052226 11.344987 10.983857 4.878467 3.505831 28 C 13.232856 11.694428 11.182833 5.072184 2.591206 29 C 12.202505 10.805758 10.184534 4.219951 3.506280 30 C 10.875391 9.433795 8.845830 2.835799 4.827455 31 C 14.591871 13.099003 12.550747 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589194 16.196247 33 H 2.149191 3.226975 2.128950 7.345688 14.520846 34 H 5.902456 4.280875 4.497685 4.101671 11.203247 35 H 7.463914 6.980637 6.605414 5.586036 11.055721 36 H 6.046469 4.896413 4.044287 2.566762 9.704610 37 H 10.040479 8.017377 8.055469 3.346273 7.734409 38 H 11.857228 9.960716 9.809697 4.102906 5.626906 39 H 13.960138 12.182615 11.890700 5.843229 3.488311 40 H 12.521689 11.278946 10.552420 4.848549 3.489127 41 H 10.100613 8.806557 8.111324 2.457409 5.644116 42 H 3.934462 3.309119 2.068724 4.954285 12.123444 43 H 4.151327 2.778070 2.083241 5.079187 12.380185 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070877 3.611972 1.516218 0.000000 15 C 4.720410 4.144174 2.695960 1.568029 0.000000 16 C 5.116118 5.057261 3.898162 2.589647 1.478376 17 C 5.834095 5.739305 4.984113 3.819860 2.449499 18 C 6.396801 5.871441 5.300930 4.368287 2.816579 19 C 5.874139 4.961420 4.502991 3.884632 2.437680 20 C 4.942292 3.921693 3.176062 2.672464 1.468741 21 C 5.500246 4.800074 2.594257 1.467357 1.580396 22 C 6.622995 6.176976 3.871094 2.617110 2.687369 23 C 8.502924 8.397721 6.064537 4.789384 4.902356 24 C 8.808754 8.382770 6.024631 4.833283 4.740768 25 C 10.211153 9.655180 7.301411 6.185112 5.972656 26 C 11.292216 10.882415 8.499435 7.339252 7.181333 27 C 12.584873 12.072707 9.697355 8.585147 8.354898 28 C 12.902895 12.175626 9.859329 8.844172 8.507553 29 C 11.977555 11.100237 8.855164 7.920852 7.522602 30 C 10.613630 9.797188 7.528504 6.552870 6.197471 31 C 14.299352 13.510935 11.215786 10.236605 9.862938 32 H 1.080589 3.137197 4.464567 4.892095 5.500279 33 H 3.150964 1.079889 2.879938 4.054625 4.431479 34 H 5.195464 5.483861 4.174847 2.766725 2.218490 35 H 7.452643 6.918507 6.345356 5.378026 3.813725 36 H 5.973169 4.902595 2.750844 2.174911 2.208852 37 H 9.268206 9.315226 7.001956 5.728534 5.882088 38 H 11.217595 11.003677 8.618652 7.404145 7.349988 39 H 13.432578 13.013949 10.621392 9.482136 9.287123 40 H 12.407872 11.373684 9.223807 8.393314 7.924219 41 H 9.942429 8.981338 6.797585 5.919203 5.502511 42 H 4.148715 2.668301 1.085132 2.174787 2.907816 43 H 3.892974 3.180757 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411875 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638988 3.743037 4.083672 3.662322 2.647693 22 C 3.118495 4.179495 4.711676 4.634069 3.879969 23 C 4.785098 5.670688 6.420045 6.697617 6.157699 24 C 4.861917 5.630206 6.080705 6.236821 5.774337 25 C 6.107118 6.701629 6.966598 7.141364 6.828154 26 C 7.154779 7.721326 8.096250 8.395768 8.118049 27 C 8.359751 8.825025 9.067430 9.361510 9.174363 28 C 8.657889 9.038287 9.058806 9.245215 9.130343 29 C 7.822375 8.191447 8.070553 8.128113 8.011226 30 C 6.520995 6.991136 6.966748 7.000758 6.782249 31 C 10.017349 10.326049 10.263242 10.451470 10.405901 32 H 5.663526 6.312482 7.000445 6.629565 5.798402 33 H 5.513523 6.102872 5.985971 4.898884 3.914068 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477831 4.397214 4.403814 3.725951 2.718605 37 H 5.620953 6.456386 7.292881 7.671620 7.171156 38 H 7.189852 7.816977 8.373399 8.753922 8.426090 39 H 9.206822 9.664276 9.977391 10.338808 10.161096 40 H 8.326471 8.617467 8.319932 8.282407 8.231917 41 H 5.995492 6.455056 6.287772 6.172197 5.937166 42 H 4.304683 5.236433 5.258282 4.251747 2.951547 43 H 4.680523 5.870301 6.284343 5.535452 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365238 0.000000 25 C 4.864294 3.588323 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975516 4.405987 3.776835 2.419854 28 C 7.447346 6.306965 5.211362 4.269107 2.794645 29 C 6.478542 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331459 7.342475 9.050904 9.478808 10.911658 33 H 5.010645 6.458453 8.786974 8.609230 9.786003 34 H 2.952325 3.073052 4.321931 4.696864 6.031546 35 H 4.930409 5.374489 6.848300 6.425984 7.132679 36 H 1.084756 2.125581 4.475312 3.907888 4.939804 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724079 2.737087 2.160564 39 H 8.228585 6.869495 5.064266 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457908 3.726151 4.039144 2.673909 2.143539 42 H 2.759940 4.148496 6.475199 6.207036 7.351452 43 H 3.058115 4.073787 6.035790 6.087852 7.361719 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717610 32 H 11.926120 13.247654 13.643675 12.776294 11.401878 33 H 11.074096 12.194444 12.175027 11.023316 9.775569 34 H 6.936855 8.213825 8.682449 7.986613 6.666489 35 H 8.197707 9.056114 8.980378 8.024293 7.046470 36 H 6.270711 7.329770 7.304841 6.205649 4.916489 37 H 2.911656 4.247231 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631942 9.740298 9.747652 8.640837 7.374803 43 H 8.487830 9.693712 9.917529 8.980665 7.666762 31 32 33 34 35 31 C 0.000000 32 H 15.054342 0.000000 33 H 13.461818 4.166409 0.000000 34 H 10.072730 5.610055 6.085707 0.000000 35 H 10.099157 8.022424 6.978582 4.187793 0.000000 36 H 8.618912 6.900817 4.882184 3.961367 5.185155 37 H 6.628383 9.737053 9.759604 5.032185 7.665982 38 H 4.579107 11.772858 11.295692 6.812308 8.525542 39 H 2.673611 14.052488 13.176711 8.981292 9.941011 40 H 2.673770 13.255148 11.196347 8.609922 8.218202 41 H 4.593538 10.782899 8.885331 6.287597 6.417380 42 H 11.050193 5.198670 2.576495 4.789660 6.249066 43 H 11.272983 4.796779 3.545916 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634070 2.243046 0.000000 39 H 8.333343 4.693583 2.450806 0.000000 40 H 6.514252 6.336645 4.950920 4.297964 0.000000 41 H 4.097779 4.789958 4.289936 4.949507 2.475359 42 H 2.495236 7.476679 8.882287 10.717223 8.887345 43 H 3.194524 6.906371 8.551576 10.578278 9.394877 41 42 43 41 H 0.000000 42 H 6.536321 0.000000 43 H 7.010422 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202188 0.0637652 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4149690756 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000022 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3180. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 2383 1999. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3180. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2465 2408. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000990 0.000000128 -0.000000523 2 9 0.000000648 0.000001938 -0.000000461 3 9 0.000001298 -0.000000143 0.000000683 4 8 -0.000000467 -0.000000068 -0.000000138 5 1 -0.000000425 0.000000106 -0.000000266 6 7 0.000000868 -0.000000172 0.000000436 7 7 0.000000087 -0.000000074 0.000000099 8 7 0.000000366 -0.000000472 0.000000342 9 7 -0.000000236 -0.000000226 0.000000023 10 7 -0.000000694 -0.000000507 0.000000060 11 6 0.000000366 0.000000100 0.000000130 12 6 0.000000892 -0.000000401 0.000000647 13 6 0.000000292 -0.000000705 0.000000372 14 6 0.000000226 -0.000000081 0.000000093 15 6 0.000000418 0.000000191 0.000000177 16 6 0.000000358 0.000000863 -0.000000191 17 6 0.000000709 0.000001426 -0.000000210 18 6 0.000001285 0.000001275 0.000000103 19 6 0.000001449 0.000000720 0.000000412 20 6 0.000001259 0.000000362 0.000000399 21 6 0.000000034 -0.000000214 0.000000101 22 6 -0.000000323 -0.000000177 -0.000000124 23 6 -0.000001201 0.000000034 -0.000000534 24 6 -0.000000730 -0.000000140 -0.000000329 25 6 -0.000000725 -0.000000250 -0.000000262 26 6 -0.000001202 -0.000000142 -0.000000477 27 6 -0.000001169 -0.000000285 -0.000000508 28 6 -0.000000674 -0.000000381 -0.000000176 29 6 -0.000000205 -0.000000511 0.000000056 30 6 -0.000000226 -0.000000357 0.000000065 31 6 -0.000000625 -0.000000564 -0.000000221 32 1 0.000000204 0.000000321 -0.000000024 33 1 0.000001266 -0.000000644 0.000000839 34 1 -0.000000095 0.000000961 -0.000000418 35 1 0.000001533 0.000001571 0.000000090 36 1 0.000000363 -0.000000543 0.000000380 37 1 -0.000001569 0.000000172 -0.000000815 38 1 -0.000001556 0.000000032 -0.000000745 39 1 -0.000001531 -0.000000141 -0.000000667 40 1 0.000000161 -0.000000646 0.000000336 41 1 0.000000107 -0.000000502 0.000000269 42 1 0.000000598 -0.000000861 0.000000623 43 1 -0.000000145 -0.000000993 0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001938 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000021 Search for a local minimum. Step number 110 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 108 110 DE= 1.36D-11 DEPred=-8.71D-12 R=-1.57D+00 Trust test=-1.57D+00 RLast= 9.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00083 0.00226 0.00251 0.00340 0.00928 Eigenvalues --- 0.01293 0.01491 0.01549 0.01606 0.01828 Eigenvalues --- 0.01869 0.01984 0.02005 0.02051 0.02114 Eigenvalues --- 0.02130 0.02154 0.02172 0.02193 0.02219 Eigenvalues --- 0.02229 0.02235 0.02264 0.02320 0.02431 Eigenvalues --- 0.02465 0.02540 0.02589 0.02644 0.02794 Eigenvalues --- 0.03046 0.03750 0.04318 0.05292 0.05609 Eigenvalues --- 0.05802 0.05893 0.06605 0.06737 0.07566 Eigenvalues --- 0.07779 0.08604 0.09226 0.10385 0.12544 Eigenvalues --- 0.13267 0.14401 0.15587 0.15890 0.15944 Eigenvalues --- 0.15995 0.16004 0.16008 0.16027 0.16126 Eigenvalues --- 0.16579 0.17797 0.19764 0.20429 0.21387 Eigenvalues --- 0.22022 0.22431 0.22912 0.23070 0.24032 Eigenvalues --- 0.24177 0.24329 0.24423 0.24667 0.24996 Eigenvalues --- 0.25181 0.25887 0.26182 0.27287 0.28422 Eigenvalues --- 0.29239 0.29800 0.30772 0.31913 0.32413 Eigenvalues --- 0.33158 0.33936 0.34435 0.35040 0.35137 Eigenvalues --- 0.35296 0.35375 0.35426 0.35477 0.35528 Eigenvalues --- 0.35568 0.35622 0.35783 0.35885 0.35974 Eigenvalues --- 0.36011 0.36201 0.36716 0.40664 0.42344 Eigenvalues --- 0.42758 0.43267 0.44262 0.46050 0.46449 Eigenvalues --- 0.46915 0.48168 0.48314 0.49511 0.49869 Eigenvalues --- 0.51190 0.51510 0.52064 0.53095 0.53724 Eigenvalues --- 0.54730 0.56691 0.57138 0.59195 0.60705 Eigenvalues --- 0.65001 0.67776 1.32608 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-4.15028632D-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= 8.32940183D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000768 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 -0.00000 0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 -0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96315 0.00000 0.00000 0.00000 0.00000 2.96315 R22 2.77290 0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98652 -0.00000 0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 -0.00000 0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 -0.00000 0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 -0.00000 0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 0.00000 0.00000 0.00000 0.00000 2.51989 R32 2.79168 0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 0.00000 0.00000 2.70926 R45 2.61590 -0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 -0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79617 0.00000 0.00000 -0.00000 -0.00000 1.79617 A5 1.90787 0.00000 0.00000 0.00000 0.00000 1.90787 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 -0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 0.00000 0.00000 0.00000 0.00000 1.99788 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 -0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93104 -0.00000 0.00000 -0.00000 -0.00000 1.93104 A16 1.88966 -0.00000 0.00000 -0.00000 -0.00000 1.88966 A17 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A18 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A19 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A20 1.90505 -0.00000 0.00000 0.00000 0.00000 1.90505 A21 1.97115 0.00000 0.00000 -0.00000 -0.00000 1.97114 A22 2.00502 -0.00000 0.00000 -0.00000 -0.00000 2.00502 A23 2.00656 -0.00000 0.00000 -0.00000 -0.00000 2.00656 A24 2.12703 0.00000 0.00000 0.00000 0.00000 2.12703 A25 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A26 2.03169 0.00000 0.00000 0.00000 0.00000 2.03169 A27 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94695 0.00000 0.00000 0.00000 0.00000 1.94695 A29 2.08076 0.00000 0.00000 0.00000 0.00000 2.08076 A30 2.10293 -0.00000 0.00000 -0.00000 -0.00000 2.10293 A31 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A32 2.08294 0.00000 0.00000 0.00000 0.00000 2.08294 A33 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10749 0.00000 0.00000 -0.00000 -0.00000 2.10749 A35 2.07241 -0.00000 0.00000 -0.00000 -0.00000 2.07241 A36 2.08697 0.00000 0.00000 0.00000 0.00000 2.08697 A37 2.03479 -0.00000 0.00000 -0.00000 -0.00000 2.03479 A38 2.06154 0.00000 0.00000 0.00000 0.00000 2.06154 A39 2.17201 0.00000 0.00000 0.00000 0.00000 2.17201 A40 2.12803 0.00000 0.00000 0.00000 0.00000 2.12803 A41 2.05346 -0.00000 0.00000 -0.00000 -0.00000 2.05346 A42 2.11350 0.00000 0.00000 0.00000 0.00000 2.11350 A43 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A44 2.18929 0.00000 0.00000 -0.00000 -0.00000 2.18929 A45 2.02629 -0.00000 0.00000 -0.00000 -0.00000 2.02629 A46 2.14644 -0.00000 0.00000 0.00000 0.00000 2.14644 A47 1.92981 0.00000 0.00000 -0.00000 -0.00000 1.92981 A48 1.94080 0.00000 0.00000 -0.00000 -0.00000 1.94080 A49 1.98896 -0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19489 -0.00000 0.00000 0.00000 0.00000 2.19489 A51 2.09906 0.00000 0.00000 -0.00000 -0.00000 2.09906 A52 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A53 2.10020 0.00000 0.00000 -0.00000 -0.00000 2.10020 A54 2.24915 0.00000 0.00000 0.00000 0.00000 2.24915 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 A57 2.21202 -0.00000 0.00000 -0.00000 -0.00000 2.21202 A58 2.12018 -0.00000 0.00000 -0.00000 -0.00000 2.12018 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07434 0.00000 0.00000 0.00000 0.00000 2.07434 A61 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A62 2.10157 0.00000 0.00000 -0.00000 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2.45032 -0.00000 0.00000 -0.00000 -0.00000 2.45032 D42 -0.07523 0.00000 0.00000 -0.00000 -0.00000 -0.07523 D43 0.10052 0.00000 0.00000 0.00000 0.00000 0.10053 D44 2.67384 0.00000 0.00000 0.00000 0.00000 2.67384 D45 -2.36174 -0.00000 0.00000 0.00000 0.00000 -2.36174 D46 0.21157 -0.00000 0.00000 0.00000 0.00000 0.21157 D47 -2.85263 0.00000 0.00000 0.00000 0.00000 -2.85263 D48 0.30340 0.00000 0.00000 0.00000 0.00000 0.30341 D49 -0.25728 -0.00000 0.00000 0.00000 0.00000 -0.25728 D50 2.89876 -0.00000 0.00000 0.00000 0.00000 2.89876 D51 2.32185 -0.00000 0.00000 0.00000 0.00000 2.32185 D52 -0.80530 -0.00000 0.00000 0.00000 0.00000 -0.80530 D53 0.03046 0.00000 0.00000 -0.00000 -0.00000 0.03046 D54 3.04216 -0.00000 0.00000 -0.00000 -0.00000 3.04216 D55 -2.52106 0.00000 0.00000 0.00000 0.00000 -2.52106 D56 0.49064 -0.00000 0.00000 -0.00000 -0.00000 0.49064 D57 1.19109 -0.00000 0.00000 -0.00000 -0.00000 1.19109 D58 -2.08039 -0.00000 0.00000 -0.00000 -0.00000 -2.08039 D59 -0.21495 0.00000 0.00000 0.00000 0.00000 -0.21495 D60 -2.56676 0.00000 0.00000 -0.00000 -0.00000 -2.56676 D61 2.31333 0.00000 0.00000 0.00000 0.00000 2.31334 D62 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D63 3.13312 -0.00000 0.00000 -0.00000 -0.00000 3.13312 D64 -0.20402 0.00000 0.00000 -0.00000 -0.00000 -0.20402 D65 -0.02306 0.00000 0.00000 -0.00000 -0.00000 -0.02306 D66 2.92299 0.00000 0.00000 -0.00000 -0.00000 2.92299 D67 -2.84909 -0.00000 0.00000 -0.00000 -0.00000 -2.84909 D68 0.46852 -0.00000 0.00000 -0.00000 -0.00000 0.46852 D69 0.48412 -0.00000 0.00000 -0.00000 -0.00000 0.48412 D70 -2.48146 -0.00000 0.00000 -0.00000 -0.00000 -2.48146 D71 -0.25695 0.00000 0.00000 0.00000 0.00000 -0.25695 D72 2.69625 -0.00000 0.00000 -0.00000 -0.00000 2.69625 D73 2.76717 -0.00000 0.00000 -0.00000 -0.00000 2.76717 D74 -0.24004 0.00000 0.00000 0.00000 0.00000 -0.24004 D75 -0.09099 -0.00000 0.00000 -0.00001 -0.00001 -0.09100 D76 3.02349 -0.00000 0.00000 -0.00001 -0.00001 3.02348 D77 1.24802 -0.00000 0.00000 -0.00001 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0.00000 0.00015 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D100 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D101 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D103 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D104 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 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 0.000008 0.000004 NO Predicted change in Energy=-1.022071D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733263 5.276109 7.319211 2 9 0 -1.124130 7.878277 3.771829 3 9 0 3.834240 9.718504 3.961287 4 8 0 3.139175 5.677384 4.877620 5 1 0 3.376286 5.429702 3.957922 6 7 0 5.318361 7.406730 0.969486 7 7 0 4.494908 6.002093 2.518935 8 7 0 4.996975 7.113146 3.110071 9 7 0 2.017025 7.547524 8.471827 10 7 0 -0.448346 9.374282 15.437614 11 6 0 4.707971 6.228375 1.237032 12 6 0 5.478138 7.936529 2.169333 13 6 0 4.934104 7.260025 4.554920 14 6 0 3.530500 6.987239 5.059299 15 6 0 2.380848 8.044486 4.920574 16 6 0 1.044652 7.520211 4.566577 17 6 0 0.090938 8.347733 4.105465 18 6 0 0.283528 9.778255 4.193655 19 6 0 1.558988 10.217531 4.182532 20 6 0 2.589620 9.395835 4.384410 21 6 0 3.039707 7.615081 6.291400 22 6 0 2.290622 6.927849 7.363305 23 6 0 1.090230 5.482057 8.895666 24 6 0 1.333301 6.743643 9.357391 25 6 0 0.942630 7.293547 10.668641 26 6 0 0.246488 6.522500 11.606351 27 6 0 -0.113389 7.052210 12.832497 28 6 0 0.221003 8.374228 13.142792 29 6 0 0.916157 9.154766 12.215201 30 6 0 1.270905 8.614296 10.991164 31 6 0 -0.149440 8.927603 14.412433 32 1 0 4.413018 5.519297 0.476845 33 1 0 5.925045 8.892373 2.399109 34 1 0 0.837729 6.466645 4.694962 35 1 0 -0.579334 10.398494 4.430193 36 1 0 3.646783 8.420244 6.691235 37 1 0 0.580722 4.667187 9.387378 38 1 0 -0.020513 5.496289 11.382963 39 1 0 -0.652468 6.446802 13.551743 40 1 0 1.175151 10.179307 12.455971 41 1 0 1.809311 9.212529 10.267231 42 1 0 5.278842 8.256600 4.810859 43 1 0 5.595453 6.522481 5.016070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245940 0.000000 3 F 5.951860 5.292236 0.000000 4 O 2.845870 4.923664 4.201600 0.000000 5 H 3.744513 5.126782 4.313185 0.981536 0.000000 6 N 7.596807 7.041390 4.061747 4.797187 4.075665 7 N 5.585372 6.055030 4.040863 2.739862 1.910400 8 N 5.634126 6.204133 2.977316 2.938889 2.485854 9 N 2.562883 5.662706 5.325449 4.204161 5.167988 10 N 9.352161 11.780716 12.254188 11.749504 12.726777 11 C 6.837295 6.569686 4.512867 4.002324 3.132811 12 C 6.900954 6.794213 3.014786 4.231939 3.728407 13 C 4.671468 6.139843 2.757938 2.414676 2.476548 14 C 3.356371 4.910917 2.959341 1.379081 1.913828 15 C 3.719776 3.692168 2.415558 2.485976 2.958833 16 C 3.617620 2.337403 3.602870 2.807096 3.190173 17 C 4.739227 1.344653 3.988998 4.125377 4.396611 18 C 5.669228 2.401948 3.558809 5.043776 5.341408 19 C 5.855491 3.583282 2.339818 4.857270 5.126044 20 C 5.130160 4.058346 1.353599 3.791061 4.065827 21 C 2.869491 4.873915 3.238071 2.400695 3.214699 22 C 1.743800 5.046042 4.663072 2.909009 3.875531 23 C 1.714968 6.074452 7.058695 4.514534 5.441517 24 C 2.543188 6.206840 6.649996 4.946356 5.920684 25 C 3.989215 7.223533 7.696131 6.400993 7.377693 26 C 4.705695 8.068238 9.029586 7.372766 8.335965 27 C 6.079554 9.154217 10.069323 8.703412 9.673078 28 C 6.767523 9.479995 9.958042 9.170701 10.148294 29 C 6.299394 8.779677 8.772692 8.418675 9.386746 30 C 4.984025 7.641774 7.563672 7.035006 8.002547 31 C 8.197059 10.736552 11.212568 10.596771 11.574232 32 H 7.352428 6.861612 5.487227 4.584157 3.633283 33 H 7.406471 7.252835 2.737583 4.923439 4.573419 34 H 3.017621 2.587232 4.482404 2.439866 2.839498 35 H 6.319284 2.661154 4.490200 6.026307 6.368584 36 H 3.733831 5.619454 3.028735 3.327183 4.060482 37 H 2.444679 6.689694 8.095904 5.282433 6.154316 38 H 4.431512 8.051161 9.368431 7.234356 8.165410 39 H 6.775448 9.895368 11.082032 9.497840 10.454987 40 H 7.123141 9.273389 8.913066 9.030841 9.981011 41 H 4.918537 7.250900 6.642385 6.581314 7.521474 42 H 5.267474 6.497750 2.223918 3.351864 3.512631 43 H 4.666306 6.967001 3.798553 2.601281 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197790 6.630624 6.149570 0.000000 10 N 15.698819 14.237264 13.665013 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431814 12 C 1.321305 2.197955 1.339576 7.200838 14.602659 13 C 3.608948 2.433211 1.453655 4.892256 12.323713 14 C 4.483190 2.890336 2.442518 3.774900 11.368316 15 C 4.964555 3.795851 3.315032 3.604267 10.971820 16 C 5.587175 4.289730 4.231780 4.024579 11.128616 17 C 6.168128 5.235843 5.155988 4.838932 11.391323 18 C 6.431869 5.899136 5.522095 5.126786 11.274993 19 C 5.688335 5.399731 4.754696 5.073143 11.463740 20 C 4.802528 4.315971 3.553866 4.522288 11.463115 21 C 5.792965 4.353255 3.768779 2.409295 9.945579 22 C 7.090659 5.402205 5.044668 1.299105 8.870257 23 C 9.187262 7.247411 7.169115 2.303202 7.766191 24 C 9.310066 7.570346 7.251762 1.377653 6.860295 25 C 10.641120 8.983553 8.579175 2.458622 5.385850 26 C 11.817303 10.044950 9.752065 3.743089 4.826389 27 C 13.052226 11.344985 10.983856 4.878467 3.505832 28 C 13.232856 11.694427 11.182832 5.072184 2.591206 29 C 12.202505 10.805757 10.184532 4.219951 3.506280 30 C 10.875391 9.433793 8.845828 2.835799 4.827455 31 C 14.591871 13.099002 12.550746 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589193 16.196247 33 H 2.149191 3.226975 2.128950 7.345689 14.520847 34 H 5.902456 4.280871 4.497685 4.101677 11.203255 35 H 7.463910 6.980629 6.605411 5.586047 11.055745 36 H 6.046469 4.896412 4.044287 2.566761 9.704609 37 H 10.040479 8.017377 8.055470 3.346273 7.734409 38 H 11.857228 9.960716 9.809697 4.102906 5.626906 39 H 13.960138 12.182614 11.890700 5.843229 3.488311 40 H 12.521689 11.278944 10.552418 4.848550 3.489127 41 H 10.100613 8.806555 8.111322 2.457409 5.644116 42 H 3.934462 3.309119 2.068724 4.954283 12.123441 43 H 4.151327 2.778072 2.083241 5.079184 12.380180 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070877 3.611973 1.516218 0.000000 15 C 4.720407 4.144176 2.695960 1.568029 0.000000 16 C 5.116113 5.057262 3.898162 2.589647 1.478376 17 C 5.834087 5.739305 4.984113 3.819860 2.449499 18 C 6.396793 5.871440 5.300930 4.368287 2.816579 19 C 5.874132 4.961419 4.502991 3.884631 2.437680 20 C 4.942287 3.921694 3.176061 2.672463 1.468741 21 C 5.500245 4.800075 2.594257 1.467357 1.580396 22 C 6.622995 6.176977 3.871094 2.617110 2.687369 23 C 8.502924 8.397721 6.064538 4.789384 4.902355 24 C 8.808753 8.382770 6.024630 4.833282 4.740769 25 C 10.211152 9.655180 7.301410 6.185112 5.972659 26 C 11.292215 10.882415 8.499434 7.339252 7.181334 27 C 12.584873 12.072708 9.697353 8.585147 8.354900 28 C 12.902894 12.175625 9.859327 8.844171 8.507557 29 C 11.977555 11.100236 8.855160 7.920852 7.522608 30 C 10.613629 9.797187 7.528500 6.552870 6.197477 31 C 14.299352 13.510935 11.215784 10.236605 9.862942 32 H 1.080589 3.137197 4.464567 4.892094 5.500275 33 H 3.150964 1.079889 2.879938 4.054626 4.431483 34 H 5.195461 5.483863 4.174848 2.766726 2.218490 35 H 7.452635 6.918507 6.345356 5.378026 3.813726 36 H 5.973168 4.902595 2.750845 2.174911 2.208852 37 H 9.268206 9.315227 7.001957 5.728534 5.882086 38 H 11.217595 11.003678 8.618653 7.404145 7.349987 39 H 13.432577 13.013950 10.621391 9.482136 9.287124 40 H 12.407871 11.373683 9.223803 8.393314 7.924227 41 H 9.942429 8.981337 6.797580 5.919202 5.502519 42 H 4.148715 2.668300 1.085132 2.174787 2.907818 43 H 3.892975 3.180756 1.092709 2.117050 3.557992 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743038 4.083673 3.662322 2.647692 22 C 3.118497 4.179498 4.711679 4.634070 3.879970 23 C 4.785098 5.670689 6.420046 6.697617 6.157698 24 C 4.861921 5.630213 6.080713 6.236825 5.774339 25 C 6.107125 6.701639 6.966609 7.141371 6.828158 26 C 7.154783 7.721332 8.096257 8.395773 8.118051 27 C 8.359756 8.825034 9.067440 9.361516 9.174366 28 C 8.657899 9.038302 9.058822 9.245227 9.130349 29 C 7.822387 8.191466 8.070574 8.128128 8.011234 30 C 6.521007 6.991154 6.966767 7.000772 6.782256 31 C 10.017359 10.326065 10.263259 10.451483 10.405908 32 H 5.663520 6.312473 7.000435 6.629556 5.798396 33 H 5.513527 6.102876 5.985975 4.898888 3.914072 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477832 4.397214 4.403814 3.725951 2.718604 37 H 5.620952 6.456386 7.292880 7.671619 7.171155 38 H 7.189851 7.816977 8.373400 8.753922 8.426090 39 H 9.206826 9.664283 9.977399 10.338812 10.161098 40 H 8.326485 8.617490 8.319958 8.282426 8.231928 41 H 5.995506 6.455078 6.287797 6.172215 5.937176 42 H 4.304684 5.236433 5.258283 4.251748 2.951547 43 H 4.680523 5.870301 6.284344 5.535452 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615456 2.219634 1.365237 0.000000 25 C 4.864294 3.588323 2.539039 1.474583 0.000000 26 C 6.102828 4.727181 3.023613 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331457 7.342474 9.050904 9.478808 10.911658 33 H 5.010647 6.458454 8.786976 8.609231 9.786004 34 H 2.952326 3.073054 4.321931 4.696868 6.031552 35 H 4.930410 5.374492 6.848302 6.425993 7.132693 36 H 1.084756 2.125581 4.475312 3.907887 4.939803 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064266 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457908 3.726152 4.039144 2.673909 2.143539 42 H 2.759941 4.148496 6.475199 6.207035 7.351450 43 H 3.058116 4.073787 6.035791 6.087850 7.361716 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716904 2.452468 1.433680 2.452534 3.717610 32 H 11.926119 13.247654 13.643674 12.776294 11.401877 33 H 11.074097 12.194445 12.175028 11.023316 9.775570 34 H 6.936858 8.213829 8.682457 7.986623 6.666499 35 H 8.197716 9.056127 8.980399 8.024320 7.046494 36 H 6.270711 7.329769 7.304839 6.205646 4.916487 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631941 9.740297 9.747650 8.640833 7.374800 43 H 8.487829 9.693710 9.917524 8.980658 7.666756 31 32 33 34 35 31 C 0.000000 32 H 15.054341 0.000000 33 H 13.461819 4.166409 0.000000 34 H 10.072739 5.610051 6.085711 0.000000 35 H 10.099180 8.022413 6.978586 4.187793 0.000000 36 H 8.618910 6.900815 4.882185 3.961368 5.185156 37 H 6.628382 9.737053 9.759606 5.032184 7.665982 38 H 4.579107 11.772857 11.295694 6.812308 8.525544 39 H 2.673611 14.052487 13.176713 8.981295 9.941020 40 H 2.673770 13.255147 11.196346 8.609935 8.218234 41 H 4.593538 10.782899 8.885331 6.287609 6.417410 42 H 11.050190 5.198669 2.576495 4.789661 6.249067 43 H 11.272978 4.796780 3.545914 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634070 2.243046 0.000000 39 H 8.333343 4.693583 2.450806 0.000000 40 H 6.514249 6.336645 4.950920 4.297964 0.000000 41 H 4.097775 4.789958 4.289936 4.949507 2.475359 42 H 2.495237 7.476680 8.882288 10.717223 8.887340 43 H 3.194526 6.906372 8.551577 10.578278 9.394869 41 42 43 41 H 0.000000 42 H 6.536316 0.000000 43 H 7.010414 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202187 0.0637651 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4148962950 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000002 -0.000003 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2929. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3308 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2929. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 1177 245. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000959 0.000000084 -0.000000485 2 9 0.000000615 0.000001929 -0.000000456 3 9 0.000001380 -0.000000087 0.000000656 4 8 -0.000000447 -0.000000014 -0.000000212 5 1 -0.000000385 0.000000074 -0.000000213 6 7 0.000000847 -0.000000126 0.000000488 7 7 0.000000096 -0.000000131 0.000000040 8 7 0.000000439 -0.000000403 0.000000388 9 7 -0.000000328 -0.000000231 -0.000000069 10 7 -0.000000652 -0.000000588 -0.000000122 11 6 0.000000364 0.000000038 0.000000160 12 6 0.000000886 -0.000000403 0.000000568 13 6 0.000000249 -0.000000663 0.000000365 14 6 0.000000010 -0.000000160 0.000000110 15 6 0.000000488 0.000000213 0.000000106 16 6 0.000000355 0.000000901 -0.000000219 17 6 0.000000777 0.000001357 -0.000000183 18 6 0.000001291 0.000001259 0.000000156 19 6 0.000001467 0.000000853 0.000000419 20 6 0.000001105 0.000000257 0.000000393 21 6 0.000000133 -0.000000244 0.000000163 22 6 -0.000000329 -0.000000121 -0.000000128 23 6 -0.000001152 0.000000051 -0.000000576 24 6 -0.000000727 -0.000000133 -0.000000260 25 6 -0.000000721 -0.000000232 -0.000000240 26 6 -0.000001139 -0.000000122 -0.000000522 27 6 -0.000001155 -0.000000281 -0.000000478 28 6 -0.000000679 -0.000000420 -0.000000196 29 6 -0.000000222 -0.000000466 0.000000034 30 6 -0.000000268 -0.000000434 0.000000040 31 6 -0.000000693 -0.000000451 0.000000003 32 1 0.000000198 0.000000328 -0.000000031 33 1 0.000001239 -0.000000652 0.000000853 34 1 -0.000000088 0.000000983 -0.000000431 35 1 0.000001540 0.000001566 0.000000108 36 1 0.000000374 -0.000000563 0.000000397 37 1 -0.000001568 0.000000161 -0.000000804 38 1 -0.000001519 0.000000016 -0.000000726 39 1 -0.000001495 -0.000000144 -0.000000644 40 1 0.000000110 -0.000000642 0.000000327 41 1 0.000000084 -0.000000486 0.000000245 42 1 0.000000608 -0.000000850 0.000000630 43 1 -0.000000129 -0.000001023 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001929 RMS 0.000000648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000050 Search for a local minimum. Step number 111 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 108 111 DE= 5.00D-12 DEPred=-1.02D-12 R=-4.89D+00 Trust test=-4.89D+00 RLast= 2.53D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00011 0.00223 0.00281 0.00399 0.00956 Eigenvalues --- 0.01300 0.01474 0.01552 0.01612 0.01828 Eigenvalues --- 0.01869 0.01981 0.02003 0.02053 0.02111 Eigenvalues --- 0.02128 0.02170 0.02174 0.02205 0.02220 Eigenvalues --- 0.02228 0.02235 0.02263 0.02317 0.02440 Eigenvalues --- 0.02465 0.02541 0.02589 0.02643 0.02821 Eigenvalues --- 0.03051 0.03717 0.04298 0.05297 0.05605 Eigenvalues --- 0.05783 0.05921 0.06608 0.06731 0.07585 Eigenvalues --- 0.07822 0.08714 0.09261 0.10350 0.12600 Eigenvalues --- 0.13246 0.14635 0.15597 0.15893 0.15944 Eigenvalues --- 0.16000 0.16007 0.16027 0.16038 0.16124 Eigenvalues --- 0.16594 0.17784 0.19879 0.20542 0.21419 Eigenvalues --- 0.22019 0.22361 0.22930 0.23164 0.24030 Eigenvalues --- 0.24213 0.24359 0.24454 0.24689 0.24996 Eigenvalues --- 0.25183 0.25943 0.26264 0.27244 0.28436 Eigenvalues --- 0.29431 0.29876 0.30849 0.31895 0.32389 Eigenvalues --- 0.33162 0.33961 0.34477 0.35043 0.35139 Eigenvalues --- 0.35340 0.35382 0.35429 0.35477 0.35528 Eigenvalues --- 0.35607 0.35621 0.35792 0.35946 0.35977 Eigenvalues --- 0.36015 0.36207 0.36788 0.40656 0.42351 Eigenvalues --- 0.42759 0.43831 0.44291 0.46067 0.46483 Eigenvalues --- 0.46941 0.48250 0.48393 0.49532 0.49877 Eigenvalues --- 0.51285 0.51515 0.52062 0.53062 0.53689 Eigenvalues --- 0.54761 0.56648 0.57104 0.59201 0.60758 Eigenvalues --- 0.65004 0.68053 1.38428 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-8.15133525D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.00830 1.00830 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000417 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 -0.00000 0.00000 3.29530 R2 3.24082 -0.00000 -0.00000 0.00000 -0.00000 3.24082 R3 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 0.00000 0.00000 -0.00000 0.00000 2.55793 R5 1.85483 -0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60609 0.00000 -0.00000 0.00000 -0.00000 2.60609 R7 2.55824 0.00000 0.00000 -0.00000 0.00000 2.55824 R8 2.49691 -0.00000 -0.00000 0.00000 -0.00000 2.49691 R9 2.56053 0.00000 0.00000 -0.00000 0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 0.00000 -0.00000 2.49263 R11 2.53143 0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 -0.00000 -0.00000 0.00000 -0.00000 2.74701 R13 2.45495 0.00000 -0.00000 0.00000 -0.00000 2.45495 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 -0.00000 -0.00000 0.00000 0.00000 2.18741 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 0.00000 2.86524 R19 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96315 0.00000 -0.00000 0.00000 0.00000 2.96315 R22 2.77290 0.00000 -0.00000 0.00000 -0.00000 2.77290 R23 2.79373 -0.00000 -0.00000 0.00000 0.00000 2.79373 R24 2.77552 0.00000 -0.00000 0.00000 -0.00000 2.77552 R25 2.98651 -0.00000 0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 0.00000 -0.00000 0.00000 -0.00000 2.54025 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 -0.00000 0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 -0.00000 0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-5.933812D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733267 5.276108 7.319212 2 9 0 -1.124130 7.878282 3.771835 3 9 0 3.834242 9.718504 3.961286 4 8 0 3.139174 5.677383 4.877619 5 1 0 3.376285 5.429701 3.957921 6 7 0 5.318358 7.406729 0.969485 7 7 0 4.494908 6.002091 2.518934 8 7 0 4.996974 7.113145 3.110070 9 7 0 2.017026 7.547523 8.471827 10 7 0 -0.448351 9.374284 15.437612 11 6 0 4.707969 6.228374 1.237031 12 6 0 5.478136 7.936528 2.169331 13 6 0 4.934105 7.260023 4.554918 14 6 0 3.530500 6.987239 5.059299 15 6 0 2.380849 8.044486 4.920575 16 6 0 1.044653 7.520213 4.566579 17 6 0 0.090939 8.347737 4.105469 18 6 0 0.283531 9.778259 4.193660 19 6 0 1.558991 10.217533 4.182536 20 6 0 2.589622 9.395835 4.384412 21 6 0 3.039709 7.615079 6.291401 22 6 0 2.290624 6.927848 7.363305 23 6 0 1.090233 5.482056 8.895666 24 6 0 1.333302 6.743642 9.357391 25 6 0 0.942630 7.293546 10.668641 26 6 0 0.246492 6.522498 11.606353 27 6 0 -0.113386 7.052208 12.832498 28 6 0 0.221001 8.374229 13.142790 29 6 0 0.916150 9.154768 12.215197 30 6 0 1.270899 8.614298 10.991161 31 6 0 -0.149444 8.927604 14.412430 32 1 0 4.413017 5.519295 0.476844 33 1 0 5.925043 8.892372 2.399107 34 1 0 0.837729 6.466647 4.694964 35 1 0 -0.579331 10.398498 4.430200 36 1 0 3.646786 8.420242 6.691235 37 1 0 0.580724 4.667186 9.387379 38 1 0 -0.020504 5.496285 11.382967 39 1 0 -0.652461 6.446799 13.551746 40 1 0 1.175139 10.179310 12.455965 41 1 0 1.809302 9.212532 10.267226 42 1 0 5.278843 8.256598 4.810858 43 1 0 5.595453 6.522479 5.016068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245943 0.000000 3 F 5.951861 5.292236 0.000000 4 O 2.845869 4.923665 4.201600 0.000000 5 H 3.744513 5.126784 4.313185 0.981536 0.000000 6 N 7.596806 7.041391 4.061746 4.797186 4.075664 7 N 5.585371 6.055034 4.040864 2.739862 1.910400 8 N 5.634126 6.204135 2.977316 2.938888 2.485854 9 N 2.562883 5.662702 5.325449 4.204161 5.167988 10 N 9.352161 11.780707 12.254188 11.749504 12.726778 11 C 6.837294 6.569689 4.512868 4.002323 3.132811 12 C 6.900953 6.794213 3.014785 4.231938 3.728406 13 C 4.671467 6.139843 2.757938 2.414676 2.476547 14 C 3.356371 4.910917 2.959341 1.379081 1.913828 15 C 3.719777 3.692168 2.415558 2.485976 2.958834 16 C 3.617621 2.337403 3.602870 2.807096 3.190175 17 C 4.739229 1.344653 3.988998 4.125377 4.396613 18 C 5.669230 2.401948 3.558809 5.043776 5.341409 19 C 5.855492 3.583282 2.339818 4.857270 5.126045 20 C 5.130161 4.058346 1.353599 3.791061 4.065828 21 C 2.869491 4.873915 3.238072 2.400695 3.214699 22 C 1.743800 5.046041 4.663073 2.909009 3.875532 23 C 1.714968 6.074451 7.058696 4.514534 5.441517 24 C 2.543188 6.206837 6.649996 4.946356 5.920684 25 C 3.989215 7.223527 7.696131 6.400994 7.377693 26 C 4.705695 8.068236 9.029587 7.372767 8.335965 27 C 6.079554 9.154213 10.069324 8.703412 9.673078 28 C 6.767523 9.479987 9.958042 9.170701 10.148295 29 C 6.299394 8.779666 8.772691 8.418676 9.386746 30 C 4.984025 7.641764 7.563672 7.035006 8.002548 31 C 8.197059 10.736544 11.212568 10.596772 11.574232 32 H 7.352428 6.861616 5.487228 4.584156 3.633282 33 H 7.406469 7.252834 2.737581 4.923438 4.573418 34 H 3.017623 2.587232 4.482404 2.439866 2.839500 35 H 6.319286 2.661154 4.490200 6.026308 6.368586 36 H 3.733831 5.619454 3.028736 3.327183 4.060482 37 H 2.444679 6.689694 8.095904 5.282433 6.154316 38 H 4.431512 8.051164 9.368433 7.234356 8.165410 39 H 6.775448 9.895366 11.082033 9.497840 10.454987 40 H 7.123141 9.273375 8.913065 9.030842 9.981011 41 H 4.918537 7.250886 6.642384 6.581314 7.521474 42 H 5.267473 6.497750 2.223918 3.351864 3.512631 43 H 4.666304 6.967002 3.798553 2.601281 2.690454 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197790 6.630625 6.149571 0.000000 10 N 15.698819 14.237265 13.665014 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431814 12 C 1.321305 2.197955 1.339576 7.200838 14.602659 13 C 3.608948 2.433211 1.453655 4.892257 12.323715 14 C 4.483189 2.890337 2.442518 3.774900 11.368317 15 C 4.964556 3.795853 3.315032 3.604265 10.971818 16 C 5.587175 4.289732 4.231781 4.024576 11.128611 17 C 6.168129 5.235846 5.155989 4.838929 11.391316 18 C 6.431870 5.899139 5.522097 5.126783 11.274986 19 C 5.688336 5.399734 4.754696 5.073141 11.463735 20 C 4.802528 4.315973 3.553867 4.522287 11.463113 21 C 5.792965 4.353256 3.768779 2.409295 9.945579 22 C 7.090659 5.402205 5.044668 1.299105 8.870257 23 C 9.187261 7.247410 7.169115 2.303202 7.766191 24 C 9.310066 7.570346 7.251762 1.377653 6.860295 25 C 10.641120 8.983554 8.579175 2.458622 5.385850 26 C 11.817303 10.044950 9.752065 3.743089 4.826389 27 C 13.052226 11.344986 10.983856 4.878467 3.505832 28 C 13.232856 11.694427 11.182832 5.072184 2.591206 29 C 12.202505 10.805757 10.184533 4.219951 3.506280 30 C 10.875391 9.433794 8.845829 2.835799 4.827455 31 C 14.591871 13.099003 12.550747 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589193 16.196247 33 H 2.149191 3.226975 2.128950 7.345689 14.520847 34 H 5.902456 4.280873 4.497685 4.101674 11.203251 35 H 7.463911 6.980632 6.605412 5.586043 11.055735 36 H 6.046469 4.896412 4.044287 2.566761 9.704610 37 H 10.040479 8.017377 8.055470 3.346273 7.734409 38 H 11.857228 9.960715 9.809697 4.102906 5.626906 39 H 13.960138 12.182614 11.890700 5.843229 3.488311 40 H 12.521689 11.278945 10.552419 4.848550 3.489127 41 H 10.100614 8.806556 8.111323 2.457409 5.644116 42 H 3.934462 3.309119 2.068724 4.954284 12.123443 43 H 4.151327 2.778071 2.083241 5.079185 12.380182 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070877 3.611973 1.516218 0.000000 15 C 4.720408 4.144175 2.695960 1.568029 0.000000 16 C 5.116115 5.057262 3.898163 2.589647 1.478376 17 C 5.834090 5.739305 4.984113 3.819860 2.449499 18 C 6.396796 5.871440 5.300930 4.368287 2.816579 19 C 5.874135 4.961419 4.502990 3.884631 2.437680 20 C 4.942289 3.921693 3.176061 2.672464 1.468741 21 C 5.500245 4.800074 2.594257 1.467357 1.580396 22 C 6.622995 6.176976 3.871094 2.617110 2.687369 23 C 8.502923 8.397721 6.064537 4.789384 4.902356 24 C 8.808753 8.382770 6.024631 4.833282 4.740768 25 C 10.211152 9.655180 7.301410 6.185112 5.972658 26 C 11.292215 10.882415 8.499434 7.339251 7.181334 27 C 12.584873 12.072707 9.697354 8.585147 8.354899 28 C 12.902895 12.175626 9.859328 8.844171 8.507555 29 C 11.977555 11.100237 8.855162 7.920852 7.522605 30 C 10.613630 9.797188 7.528502 6.552870 6.197474 31 C 14.299352 13.510935 11.215785 10.236605 9.862940 32 H 1.080589 3.137197 4.464567 4.892094 5.500277 33 H 3.150964 1.079889 2.879938 4.054626 4.431481 34 H 5.195463 5.483863 4.174848 2.766726 2.218490 35 H 7.452638 6.918506 6.345356 5.378026 3.813726 36 H 5.973168 4.902595 2.750844 2.174911 2.208852 37 H 9.268205 9.315227 7.001957 5.728534 5.882087 38 H 11.217595 11.003677 8.618652 7.404144 7.349988 39 H 13.432577 13.013949 10.621391 9.482136 9.287124 40 H 12.407871 11.373684 9.223806 8.393314 7.924223 41 H 9.942429 8.981338 6.797583 5.919203 5.502515 42 H 4.148715 2.668301 1.085132 2.174787 2.907817 43 H 3.892974 3.180756 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638988 3.743038 4.083673 3.662322 2.647693 22 C 3.118496 4.179497 4.711679 4.634070 3.879970 23 C 4.785097 5.670688 6.420046 6.697617 6.157699 24 C 4.861919 5.630210 6.080710 6.236824 5.774339 25 C 6.107122 6.701635 6.966605 7.141369 6.828157 26 C 7.154782 7.721331 8.096256 8.395772 8.118051 27 C 8.359754 8.825031 9.067437 9.361515 9.174366 28 C 8.657894 9.038296 9.058816 9.245223 9.130347 29 C 7.822381 8.191457 8.070565 8.128122 8.011231 30 C 6.521001 6.991145 6.966758 7.000766 6.782253 31 C 10.017355 10.326058 10.263253 10.451478 10.405905 32 H 5.663523 6.312477 7.000439 6.629559 5.798398 33 H 5.513526 6.102874 5.985973 4.898886 3.914070 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477832 4.397214 4.403814 3.725952 2.718605 37 H 5.620952 6.456386 7.292881 7.671619 7.171155 38 H 7.189853 7.816979 8.373402 8.753924 8.426091 39 H 9.206825 9.664282 9.977398 10.338812 10.161098 40 H 8.326478 8.617478 8.319946 8.282417 8.231923 41 H 5.995498 6.455067 6.287784 6.172206 5.937171 42 H 4.304684 5.236433 5.258282 4.251747 2.951547 43 H 4.680523 5.870301 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365237 0.000000 25 C 4.864294 3.588323 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331458 7.342474 9.050904 9.478807 10.911658 33 H 5.010647 6.458453 8.786975 8.609230 9.786004 34 H 2.952325 3.073053 4.321930 4.696866 6.031549 35 H 4.930410 5.374491 6.848302 6.425990 7.132688 36 H 1.084756 2.125581 4.475312 3.907887 4.939803 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064266 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457908 3.726152 4.039144 2.673909 2.143539 42 H 2.759941 4.148496 6.475199 6.207036 7.351451 43 H 3.058116 4.073787 6.035791 6.087851 7.361717 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717610 32 H 11.926119 13.247654 13.643674 12.776294 11.401877 33 H 11.074097 12.194444 12.175028 11.023316 9.775570 34 H 6.936856 8.213827 8.682453 7.986617 6.666493 35 H 8.197715 9.056124 8.980391 8.024308 7.046483 36 H 6.270711 7.329769 7.304840 6.205648 4.916488 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631941 9.740297 9.747651 8.640836 7.374802 43 H 8.487828 9.693710 9.917526 8.980662 7.666759 31 32 33 34 35 31 C 0.000000 32 H 15.054341 0.000000 33 H 13.461819 4.166409 0.000000 34 H 10.072734 5.610053 6.085710 0.000000 35 H 10.099171 8.022417 6.978584 4.187793 0.000000 36 H 8.618911 6.900816 4.882185 3.961368 5.185156 37 H 6.628382 9.737052 9.759605 5.032184 7.665983 38 H 4.579107 11.772857 11.295693 6.812309 8.525547 39 H 2.673611 14.052487 13.176712 8.981294 9.941019 40 H 2.673770 13.255147 11.196347 8.609927 8.218218 41 H 4.593538 10.782899 8.885332 6.287602 6.417395 42 H 11.050192 5.198669 2.576495 4.789661 6.249067 43 H 11.272980 4.796779 3.545915 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634070 2.243046 0.000000 39 H 8.333343 4.693583 2.450806 0.000000 40 H 6.514251 6.336645 4.950920 4.297964 0.000000 41 H 4.097778 4.789958 4.289936 4.949507 2.475359 42 H 2.495237 7.476680 8.882287 10.717222 8.887343 43 H 3.194525 6.906372 8.551575 10.578277 9.394873 41 42 43 41 H 0.000000 42 H 6.536320 0.000000 43 H 7.010419 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202188 0.0637652 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4149405250 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3197. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2461 2409. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2333 1819. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001016 0.000000128 -0.000000521 2 9 0.000000614 0.000001900 -0.000000490 3 9 0.000001338 -0.000000079 0.000000710 4 8 -0.000000437 -0.000000030 -0.000000170 5 1 -0.000000392 0.000000089 -0.000000225 6 7 0.000000892 -0.000000185 0.000000475 7 7 0.000000030 -0.000000085 0.000000030 8 7 0.000000403 -0.000000429 0.000000372 9 7 -0.000000247 -0.000000273 -0.000000029 10 7 -0.000000567 -0.000000693 -0.000000305 11 6 0.000000371 0.000000066 0.000000152 12 6 0.000000927 -0.000000414 0.000000604 13 6 0.000000231 -0.000000680 0.000000385 14 6 0.000000083 -0.000000115 0.000000109 15 6 0.000000415 0.000000164 0.000000147 16 6 0.000000344 0.000000910 -0.000000207 17 6 0.000000816 0.000001418 -0.000000182 18 6 0.000001256 0.000001193 0.000000122 19 6 0.000001421 0.000000854 0.000000387 20 6 0.000001233 0.000000288 0.000000396 21 6 0.000000091 -0.000000260 0.000000185 22 6 -0.000000312 -0.000000120 -0.000000163 23 6 -0.000001188 0.000000076 -0.000000567 24 6 -0.000000733 -0.000000127 -0.000000239 25 6 -0.000000736 -0.000000225 -0.000000224 26 6 -0.000001183 -0.000000071 -0.000000604 27 6 -0.000001241 -0.000000416 -0.000000571 28 6 -0.000000640 -0.000000475 -0.000000297 29 6 -0.000000060 -0.000000423 -0.000000046 30 6 -0.000000219 -0.000000511 0.000000033 31 6 -0.000000826 -0.000000239 0.000000441 32 1 0.000000198 0.000000331 -0.000000034 33 1 0.000001255 -0.000000647 0.000000848 34 1 -0.000000091 0.000000976 -0.000000425 35 1 0.000001547 0.000001577 0.000000082 36 1 0.000000361 -0.000000552 0.000000379 37 1 -0.000001576 0.000000161 -0.000000812 38 1 -0.000001583 0.000000048 -0.000000745 39 1 -0.000001558 -0.000000124 -0.000000636 40 1 0.000000171 -0.000000643 0.000000379 41 1 0.000000126 -0.000000500 0.000000280 42 1 0.000000606 -0.000000843 0.000000629 43 1 -0.000000124 -0.000001018 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001900 RMS 0.000000659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000369 RMS 0.000000060 Search for a local minimum. Step number 112 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 108 112 DE= -1.14D-11 DEPred=-5.93D-12 R= 1.92D+00 Trust test= 1.92D+00 RLast= 1.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00120 0.00212 0.00295 0.00463 0.00785 Eigenvalues --- 0.00919 0.01435 0.01551 0.01609 0.01826 Eigenvalues --- 0.01865 0.01974 0.01997 0.02048 0.02102 Eigenvalues --- 0.02123 0.02154 0.02171 0.02171 0.02209 Eigenvalues --- 0.02222 0.02235 0.02264 0.02321 0.02411 Eigenvalues --- 0.02463 0.02534 0.02589 0.02645 0.02832 Eigenvalues --- 0.02868 0.03748 0.04093 0.05293 0.05627 Eigenvalues --- 0.05749 0.05902 0.06561 0.06735 0.07571 Eigenvalues --- 0.07651 0.08556 0.09201 0.10434 0.12636 Eigenvalues --- 0.12838 0.14352 0.15107 0.15888 0.15942 Eigenvalues --- 0.15975 0.16001 0.16007 0.16028 0.16130 Eigenvalues --- 0.16640 0.17823 0.19587 0.20271 0.21240 Eigenvalues --- 0.21554 0.22086 0.22848 0.23116 0.23871 Eigenvalues --- 0.24138 0.24332 0.24423 0.24647 0.24997 Eigenvalues --- 0.25181 0.25883 0.26205 0.27109 0.28365 Eigenvalues --- 0.29274 0.29848 0.30629 0.31999 0.32109 Eigenvalues --- 0.33087 0.33933 0.34453 0.35009 0.35123 Eigenvalues --- 0.35264 0.35345 0.35386 0.35438 0.35477 Eigenvalues --- 0.35537 0.35611 0.35748 0.35871 0.35960 Eigenvalues --- 0.36002 0.36197 0.36558 0.40622 0.42112 Eigenvalues --- 0.42385 0.42760 0.43440 0.46050 0.46429 Eigenvalues --- 0.46941 0.48195 0.48277 0.49178 0.49842 Eigenvalues --- 0.50889 0.51470 0.51811 0.52389 0.53227 Eigenvalues --- 0.54537 0.56507 0.56794 0.59204 0.60590 Eigenvalues --- 0.65018 0.67617 1.32766 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-7.16946842D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.20193283D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004490 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 -0.00000 0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 0.00000 0.00000 -0.00000 -0.00000 2.49690 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 -0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 -0.00000 0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96315 -0.00000 0.00000 -0.00000 -0.00000 2.96315 R22 2.77290 -0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 -0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98651 0.00000 0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 -0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 -0.00000 0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 0.00000 0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 -0.00000 0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 0.00000 0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 -0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 0.00000 0.00000 2.70926 R45 2.61590 0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79617 0.00000 0.00000 0.00000 0.00000 1.79617 A5 1.90787 -0.00000 0.00000 -0.00000 -0.00000 1.90787 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 -0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 0.00000 0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 -0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 -0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93104 0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88966 -0.00000 0.00000 -0.00000 -0.00000 1.88966 A17 1.90191 -0.00000 0.00000 0.00000 0.00000 1.90191 A18 1.96153 -0.00000 0.00000 0.00000 0.00000 1.96153 A19 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A20 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A21 1.97115 0.00000 0.00000 -0.00000 -0.00000 1.97114 A22 2.00502 -0.00000 0.00000 -0.00000 -0.00000 2.00502 A23 2.00656 0.00000 0.00000 -0.00000 -0.00000 2.00656 A24 2.12703 0.00000 0.00000 0.00000 0.00000 2.12703 A25 2.10828 -0.00000 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2.18929 0.00000 0.00000 -0.00000 -0.00000 2.18929 A45 2.02629 -0.00000 0.00000 -0.00000 -0.00000 2.02629 A46 2.14644 -0.00000 0.00000 0.00000 0.00000 2.14644 A47 1.92981 0.00000 0.00000 0.00000 0.00000 1.92981 A48 1.94080 -0.00000 0.00000 -0.00000 -0.00000 1.94080 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19489 0.00000 0.00000 0.00000 0.00000 2.19489 A51 2.09906 -0.00000 0.00000 -0.00000 -0.00000 2.09906 A52 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A53 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A54 2.24915 0.00000 0.00000 0.00000 0.00000 2.24915 A55 1.99344 -0.00000 0.00000 0.00000 0.00000 1.99345 A56 2.07772 -0.00000 0.00000 0.00000 0.00000 2.07772 A57 2.21202 0.00000 0.00000 -0.00000 -0.00000 2.21202 A58 2.12018 -0.00000 0.00000 -0.00000 -0.00000 2.12018 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07434 0.00000 0.00000 0.00000 0.00000 2.07434 A61 2.10873 0.00000 0.00000 -0.00000 -0.00000 2.10873 A62 2.10157 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.45032 D42 -0.07523 0.00000 0.00000 -0.00000 -0.00000 -0.07523 D43 0.10053 -0.00000 0.00000 0.00000 0.00000 0.10053 D44 2.67384 -0.00000 0.00000 -0.00000 -0.00000 2.67384 D45 -2.36174 -0.00000 0.00000 0.00000 0.00000 -2.36174 D46 0.21157 -0.00000 0.00000 -0.00000 -0.00000 0.21157 D47 -2.85263 0.00000 0.00000 -0.00000 -0.00000 -2.85263 D48 0.30341 -0.00000 0.00000 0.00000 0.00000 0.30341 D49 -0.25728 0.00000 0.00000 -0.00000 -0.00000 -0.25728 D50 2.89876 -0.00000 0.00000 -0.00000 -0.00000 2.89876 D51 2.32185 0.00000 0.00000 -0.00000 -0.00000 2.32185 D52 -0.80530 0.00000 0.00000 -0.00000 -0.00000 -0.80530 D53 0.03046 -0.00000 0.00000 0.00000 0.00000 0.03046 D54 3.04216 -0.00000 0.00000 0.00000 0.00000 3.04216 D55 -2.52106 -0.00000 0.00000 0.00000 0.00000 -2.52106 D56 0.49064 -0.00000 0.00000 0.00000 0.00000 0.49065 D57 1.19109 -0.00000 0.00000 0.00000 0.00000 1.19109 D58 -2.08039 -0.00000 0.00000 0.00000 0.00000 -2.08039 D59 -0.21495 -0.00000 0.00000 0.00000 0.00000 -0.21495 D60 -2.56676 -0.00000 0.00000 -0.00000 -0.00000 -2.56676 D61 2.31334 -0.00000 0.00000 0.00000 0.00000 2.31334 D62 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D63 3.13312 -0.00000 0.00000 0.00000 0.00000 3.13312 D64 -0.20402 -0.00000 0.00000 0.00000 0.00000 -0.20402 D65 -0.02306 -0.00000 0.00000 -0.00000 -0.00000 -0.02306 D66 2.92299 -0.00000 0.00000 -0.00000 -0.00000 2.92299 D67 -2.84909 0.00000 0.00000 -0.00000 -0.00000 -2.84909 D68 0.46852 -0.00000 0.00000 -0.00000 -0.00000 0.46852 D69 0.48412 0.00000 0.00000 -0.00000 -0.00000 0.48412 D70 -2.48146 0.00000 0.00000 -0.00000 -0.00000 -2.48146 D71 -0.25695 0.00000 0.00000 0.00000 0.00000 -0.25695 D72 2.69625 0.00000 0.00000 0.00000 0.00000 2.69625 D73 2.76717 -0.00000 0.00000 -0.00000 -0.00000 2.76717 D74 -0.24004 -0.00000 0.00000 -0.00000 -0.00000 -0.24004 D75 -0.09100 -0.00000 0.00000 -0.00002 -0.00002 -0.09102 D76 3.02348 -0.00000 0.00000 -0.00002 -0.00002 3.02347 D77 1.24801 -0.00000 0.00000 -0.00002 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0.00000 0.00015 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14150 D97 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14122 -0.00000 0.00000 0.00001 0.00001 3.14123 D100 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D103 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D104 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000255 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-3.221606D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733261 5.276117 7.319211 2 9 0 -1.124135 7.878230 3.771811 3 9 0 3.834213 9.718509 3.961271 4 8 0 3.139190 5.677387 4.877631 5 1 0 3.376298 5.429705 3.957931 6 7 0 5.318376 7.406735 0.969492 7 7 0 4.494913 6.002105 2.518942 8 7 0 4.996980 7.113160 3.110076 9 7 0 2.017022 7.547531 8.471828 10 7 0 -0.448319 9.374274 15.437630 11 6 0 4.707983 6.228383 1.237039 12 6 0 5.478149 7.936538 2.169338 13 6 0 4.934104 7.260045 4.554924 14 6 0 3.530500 6.987248 5.059302 15 6 0 2.380837 8.044480 4.920567 16 6 0 1.044648 7.520189 4.566567 17 6 0 0.090927 8.347700 4.105449 18 6 0 0.283501 9.778224 4.193633 19 6 0 1.558956 10.217513 4.182513 20 6 0 2.589596 9.395829 4.384396 21 6 0 3.039696 7.615091 6.291397 22 6 0 2.290617 6.927857 7.363304 23 6 0 1.090230 5.482063 8.895667 24 6 0 1.333299 6.743649 9.357392 25 6 0 0.942632 7.293551 10.668644 26 6 0 0.246429 6.522525 11.606326 27 6 0 -0.113441 7.052231 12.832475 28 6 0 0.221018 8.374226 13.142801 29 6 0 0.916230 9.154744 12.215237 30 6 0 1.270971 8.614278 10.991196 31 6 0 -0.149418 8.927598 14.412445 32 1 0 4.413032 5.519302 0.476853 33 1 0 5.925058 8.892381 2.399111 34 1 0 0.837735 6.466622 4.694957 35 1 0 -0.579369 10.398455 4.430165 36 1 0 3.646762 8.420263 6.691229 37 1 0 0.580728 4.667190 9.387383 38 1 0 -0.020628 5.496335 11.382912 39 1 0 -0.652567 6.446841 13.551700 40 1 0 1.175274 10.179266 12.456030 41 1 0 1.809422 9.212494 10.267283 42 1 0 5.278831 8.256625 4.810859 43 1 0 5.595458 6.522510 5.016081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245927 0.000000 3 F 5.951857 5.292234 0.000000 4 O 2.845869 4.923666 4.201600 0.000000 5 H 3.744511 5.126774 4.313181 0.981536 0.000000 6 N 7.596810 7.041396 4.061746 4.797191 4.075669 7 N 5.585371 6.055017 4.040853 2.739862 1.910401 8 N 5.634128 6.204134 2.977314 2.938890 2.485857 9 N 2.562883 5.662719 5.325453 4.204159 5.167986 10 N 9.352161 11.780756 12.254199 11.749501 12.726775 11 C 6.837295 6.569678 4.512859 4.002327 3.132815 12 C 6.900959 6.794224 3.014792 4.231944 3.728412 13 C 4.671471 6.139844 2.757939 2.414676 2.476550 14 C 3.356372 4.910918 2.959341 1.379081 1.913827 15 C 3.719770 3.692168 2.415558 2.485976 2.958827 16 C 3.617610 2.337403 3.602869 2.807096 3.190165 17 C 4.739215 1.344653 3.988997 4.125378 4.396603 18 C 5.669217 2.401947 3.558808 5.043777 5.341401 19 C 5.855480 3.583281 2.339818 4.857270 5.126038 20 C 5.130154 4.058346 1.353598 3.791061 4.065822 21 C 2.869491 4.873916 3.238072 2.400694 3.214697 22 C 1.743799 5.046045 4.663074 2.909008 3.875529 23 C 1.714969 6.074449 7.058696 4.514533 5.441515 24 C 2.543188 6.206849 6.649999 4.946354 5.920682 25 C 3.989215 7.223551 7.696136 6.400991 7.377690 26 C 4.705694 8.068210 9.029583 7.372765 8.335963 27 C 6.079553 9.154202 10.069323 8.703410 9.673076 28 C 6.767522 9.480026 9.958050 9.170698 10.148292 29 C 6.299393 8.779750 8.772708 8.418671 9.386743 30 C 4.984025 7.641847 7.563688 7.035002 8.002544 31 C 8.197058 10.736589 11.212578 10.596768 11.574229 32 H 7.352427 6.861597 5.487216 4.584159 3.633284 33 H 7.406478 7.252857 2.737601 4.923445 4.573426 34 H 3.017612 2.587232 4.482404 2.439868 2.839490 35 H 6.319272 2.661153 4.490200 6.026308 6.368578 36 H 3.733833 5.619454 3.028737 3.327182 4.060481 37 H 2.444679 6.689692 8.095904 5.282432 6.154314 38 H 4.431511 8.051088 9.368421 7.234356 8.165408 39 H 6.775447 9.895326 11.082028 9.497840 10.454985 40 H 7.123141 9.273495 8.913090 9.030837 9.981007 41 H 4.918536 7.251012 6.642410 6.581308 7.521470 42 H 5.267478 6.497752 2.223921 3.351864 3.512633 43 H 4.666312 6.967002 3.798554 2.601280 2.690460 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197793 6.630621 6.149569 0.000000 10 N 15.698822 14.237260 13.665010 7.611655 0.000000 11 C 1.353763 1.319044 2.091559 7.830938 15.431814 12 C 1.321305 2.197955 1.339577 7.200841 14.602661 13 C 3.608948 2.433213 1.453656 4.892254 12.323706 14 C 4.483192 2.890333 2.442518 3.774900 11.368316 15 C 4.964559 3.795842 3.315032 3.604272 10.971832 16 C 5.587180 4.289718 4.231780 4.024589 11.128638 17 C 6.168134 5.235830 5.155988 4.838944 11.391355 18 C 6.431875 5.899124 5.522096 5.126796 11.275026 19 C 5.688341 5.399720 4.754696 5.073149 11.463763 20 C 4.802531 4.315960 3.553866 4.522294 11.463131 21 C 5.792967 4.353252 3.768779 2.409295 9.945579 22 C 7.090662 5.402202 5.044669 1.299105 8.870257 23 C 9.187265 7.247409 7.169117 2.303203 7.766190 24 C 9.310069 7.570343 7.251762 1.377653 6.860295 25 C 10.641123 8.983550 8.579173 2.458622 5.385850 26 C 11.817306 10.044949 9.752069 3.743089 4.826389 27 C 13.052229 11.344984 10.983858 4.878467 3.505832 28 C 13.232859 11.694422 11.182829 5.072183 2.591206 29 C 12.202508 10.805750 10.184524 4.219951 3.506281 30 C 10.875394 9.433787 8.845820 2.835799 4.827456 31 C 14.591874 13.098998 12.550743 6.472170 1.157525 32 H 2.150521 2.099984 3.132929 8.589191 16.196246 33 H 2.149190 3.226975 2.128951 7.345696 14.520851 34 H 5.902461 4.280860 4.497685 4.101687 11.203276 35 H 7.463916 6.980616 6.605412 5.586059 11.055786 36 H 6.046471 4.896410 4.044288 2.566758 9.704605 37 H 10.040483 8.017376 8.055471 3.346273 7.734408 38 H 11.857230 9.960717 9.809705 4.102906 5.626906 39 H 13.960140 12.182614 11.890705 5.843229 3.488311 40 H 12.521692 11.278936 10.552407 4.848550 3.489127 41 H 10.100616 8.806546 8.111309 2.457409 5.644117 42 H 3.934461 3.309119 2.068723 4.954281 12.123433 43 H 4.151326 2.778079 2.083242 5.079178 12.380164 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481928 2.538632 0.000000 14 C 4.070876 3.611977 1.516218 0.000000 15 C 4.720403 4.144184 2.695961 1.568029 0.000000 16 C 5.116107 5.057271 3.898163 2.589648 1.478376 17 C 5.834080 5.739316 4.984113 3.819860 2.449499 18 C 6.396786 5.871453 5.300931 4.368288 2.816579 19 C 5.874125 4.961431 4.502991 3.884631 2.437679 20 C 4.942280 3.921703 3.176062 2.672463 1.468742 21 C 5.500244 4.800079 2.594258 1.467357 1.580395 22 C 6.622994 6.176981 3.871094 2.617110 2.687369 23 C 8.502925 8.397726 6.064539 4.789385 4.902354 24 C 8.808753 8.382774 6.024629 4.833282 4.740772 25 C 10.211152 9.655183 7.301406 6.185112 5.972664 26 C 11.292215 10.882421 8.499441 7.339252 7.181325 27 C 12.584872 12.072712 9.697357 8.585147 8.354895 28 C 12.902894 12.175627 9.859320 8.844170 8.507566 29 C 11.977555 11.100235 8.855144 7.920849 7.522630 30 C 10.613629 9.797187 7.528484 6.552867 6.197500 31 C 14.299351 13.510937 11.215777 10.236604 9.862953 32 H 1.080589 3.137197 4.464568 4.892092 5.500267 33 H 3.150964 1.079889 2.879938 4.054633 4.431499 34 H 5.195457 5.483872 4.174849 2.766728 2.218490 35 H 7.452627 6.918519 6.345358 5.378027 3.813726 36 H 5.973167 4.902599 2.750846 2.174911 2.208852 37 H 9.268207 9.315232 7.001959 5.728535 5.882085 38 H 11.217593 11.003686 8.618669 7.404147 7.349965 39 H 13.432576 13.013956 10.621401 9.482137 9.287112 40 H 12.407871 11.373680 9.223780 8.393310 7.924260 41 H 9.942429 8.981333 6.797554 5.919198 5.502558 42 H 4.148714 2.668299 1.085132 2.174787 2.907819 43 H 3.892979 3.180752 1.092708 2.117049 3.557992 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378497 1.349031 0.000000 20 C 2.436816 2.723919 2.345356 1.333469 0.000000 21 C 2.638989 3.743038 4.083672 3.662319 2.647691 22 C 3.118499 4.179499 4.711680 4.634069 3.879970 23 C 4.785096 5.670686 6.420042 6.697612 6.157697 24 C 4.861928 5.630220 6.080718 6.236828 5.774342 25 C 6.107136 6.701654 6.966622 7.141379 6.828165 26 C 7.154767 7.721309 8.096233 8.395753 8.118040 27 C 8.359748 8.825021 9.067425 9.361504 9.174361 28 C 8.657917 9.038327 9.058848 9.245244 9.130361 29 C 7.822429 8.191526 8.070638 8.128174 8.011263 30 C 6.521051 6.991215 6.966831 7.000818 6.782286 31 C 10.017380 10.326094 10.263290 10.451504 10.405922 32 H 5.663508 6.312459 7.000421 6.629544 5.798385 33 H 5.513545 6.102897 5.986000 4.898913 3.914093 34 H 1.081342 2.108008 3.394880 3.853821 3.427202 35 H 3.307635 2.181818 1.088659 2.160210 3.324108 36 H 3.477833 4.397214 4.403813 3.725949 2.718604 37 H 5.620951 6.456383 7.292877 7.671615 7.171154 38 H 7.189809 7.816918 8.373339 8.753876 8.426064 39 H 9.206803 9.664249 9.977363 10.338784 10.161083 40 H 8.326546 8.617578 8.320054 8.282496 8.231971 41 H 5.995576 6.455176 6.287902 6.172294 5.937225 42 H 4.304686 5.236434 5.258284 4.251749 2.951548 43 H 4.680523 5.870301 6.284344 5.535452 4.205971 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615456 2.219634 1.365237 0.000000 25 C 4.864294 3.588323 2.539039 1.474582 0.000000 26 C 6.102828 4.727180 3.023613 2.507566 1.399438 27 C 7.283185 5.975516 4.405985 3.776835 2.419853 28 C 7.447346 6.306965 5.211361 4.269106 2.794645 29 C 6.478542 5.512641 4.953625 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822956 7.722896 6.621426 5.702775 4.228325 32 H 6.331454 7.342472 9.050903 9.478806 10.911656 33 H 5.010656 6.458462 8.786984 8.609238 9.786010 34 H 2.952327 3.073057 4.321930 4.696875 6.031563 35 H 4.930409 5.374493 6.848298 6.426000 7.132709 36 H 1.084756 2.125580 4.475313 3.907886 4.939800 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852665 2.724077 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932082 6.144225 5.894670 4.629254 3.402385 41 H 4.457907 3.726152 4.039144 2.673909 2.143539 42 H 2.759942 4.148496 6.475201 6.207034 7.351447 43 H 3.058117 4.073786 6.035793 6.087847 7.361709 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398512 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409046 2.783324 2.406123 1.384276 0.000000 31 C 3.716904 2.452468 1.433681 2.452535 3.717610 32 H 11.926115 13.247650 13.643673 12.776295 11.401879 33 H 11.074107 12.194454 12.175033 11.023317 9.775571 34 H 6.936844 8.213822 8.682474 7.986662 6.666539 35 H 8.197687 9.056110 8.980431 8.024399 7.046572 36 H 6.270714 7.329771 7.304835 6.205637 4.916476 37 H 2.911655 4.247229 5.289109 5.314833 4.316034 38 H 1.083651 2.128535 3.381991 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402940 3.867036 40 H 3.867364 3.403064 2.154166 1.083851 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631949 9.740301 9.747643 8.640816 7.374782 43 H 8.487840 9.693716 9.917511 8.980627 7.666725 31 32 33 34 35 31 C 0.000000 32 H 15.054341 0.000000 33 H 13.461824 4.166409 0.000000 34 H 10.072758 5.610042 6.085727 0.000000 35 H 10.099218 8.022399 6.978611 4.187793 0.000000 36 H 8.618907 6.900813 4.882192 3.961370 5.185156 37 H 6.628381 9.737053 9.759613 5.032183 7.665978 38 H 4.579107 11.772850 11.295707 6.812268 8.525472 39 H 2.673611 14.052482 13.176724 8.981274 9.940977 40 H 2.673770 13.255151 11.196344 8.609989 8.218353 41 H 4.593538 10.782902 8.885328 6.287671 6.417537 42 H 11.050183 5.198669 2.576495 4.789663 6.249069 43 H 11.272963 4.796786 3.545907 4.768875 7.314009 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634079 2.243044 0.000000 39 H 8.333348 4.693582 2.450806 0.000000 40 H 6.514236 6.336644 4.950920 4.297965 0.000000 41 H 4.097757 4.789958 4.289936 4.949508 2.475359 42 H 2.495238 7.476682 8.882305 10.717233 8.887314 43 H 3.194527 6.906374 8.551607 10.578295 9.394824 41 42 43 41 H 0.000000 42 H 6.536286 0.000000 43 H 7.010364 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202183 0.0637650 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4145960054 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000043 -0.000036 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2229 187. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2827 2678. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 A.U. after 4 cycles NFock= 4 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 -0.000001108 -0.000000155 -0.000000421 2 9 0.000000597 0.000001837 -0.000000474 3 9 0.000001282 -0.000000142 0.000000707 4 8 -0.000000323 -0.000000075 -0.000000715 5 1 -0.000000437 0.000000005 0.000000064 6 7 0.000001050 0.000000201 0.000000155 7 7 0.000000071 -0.000000013 0.000000094 8 7 0.000000511 -0.000000269 0.000000154 9 7 -0.000000301 -0.000000240 -0.000000063 10 7 -0.000000642 -0.000000586 -0.000000131 11 6 0.000000216 -0.000000319 0.000000570 12 6 0.000000785 -0.000000573 0.000000834 13 6 0.000000060 -0.000000643 0.000000299 14 6 -0.000000204 -0.000000126 0.000000172 15 6 0.000000754 0.000000477 -0.000000078 16 6 0.000000240 0.000001196 -0.000000144 17 6 0.000000721 0.000001087 -0.000000215 18 6 0.000001506 0.000001380 0.000000138 19 6 0.000001786 0.000000695 0.000000291 20 6 0.000000779 0.000000335 0.000000457 21 6 0.000000351 -0.000000291 0.000000280 22 6 -0.000000389 -0.000000070 0.000000004 23 6 -0.000001016 0.000000186 -0.000000791 24 6 -0.000000758 -0.000000114 -0.000000234 25 6 -0.000000673 -0.000000085 -0.000000263 26 6 -0.000001084 -0.000000126 -0.000000699 27 6 -0.000001171 0.000000183 -0.000000103 28 6 -0.000000752 -0.000000536 -0.000000107 29 6 -0.000000335 -0.000000395 0.000000390 30 6 -0.000000326 -0.000000746 -0.000000060 31 6 -0.000000595 -0.000000606 -0.000000296 32 1 0.000000205 0.000000346 -0.000000087 33 1 0.000001201 -0.000000673 0.000000913 34 1 -0.000000097 0.000000857 -0.000000472 35 1 0.000001495 0.000001613 0.000000178 36 1 0.000000373 -0.000000503 0.000000440 37 1 -0.000001573 0.000000144 -0.000000831 38 1 -0.000001539 -0.000000017 -0.000000730 39 1 -0.000001461 -0.000000126 -0.000000712 40 1 0.000000113 -0.000000734 0.000000300 41 1 0.000000126 -0.000000458 0.000000192 42 1 0.000000608 -0.000000834 0.000000656 43 1 -0.000000044 -0.000001085 0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001837 RMS 0.000000667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000380 RMS 0.000000090 Search for a local minimum. Step number 113 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 28 108 113 DE= 1.14D-11 DEPred=-3.22D-11 R=-3.53D-01 Trust test=-3.53D-01 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00052 0.00195 0.00242 0.00300 0.00767 Eigenvalues --- 0.00960 0.01441 0.01548 0.01605 0.01824 Eigenvalues --- 0.01866 0.01973 0.02003 0.02030 0.02099 Eigenvalues --- 0.02122 0.02146 0.02171 0.02171 0.02210 Eigenvalues --- 0.02221 0.02235 0.02259 0.02318 0.02409 Eigenvalues --- 0.02462 0.02538 0.02590 0.02646 0.02796 Eigenvalues --- 0.02925 0.03689 0.04259 0.05273 0.05601 Eigenvalues --- 0.05725 0.05923 0.06579 0.06734 0.07608 Eigenvalues --- 0.07747 0.08627 0.09134 0.10242 0.12499 Eigenvalues --- 0.12883 0.14588 0.15295 0.15890 0.15945 Eigenvalues --- 0.15997 0.16007 0.16010 0.16029 0.16125 Eigenvalues --- 0.16605 0.17752 0.19801 0.20416 0.21383 Eigenvalues --- 0.21913 0.22212 0.22898 0.23115 0.23864 Eigenvalues --- 0.24094 0.24321 0.24411 0.24693 0.24995 Eigenvalues --- 0.25182 0.25883 0.26133 0.27125 0.28422 Eigenvalues --- 0.29123 0.29898 0.30668 0.31913 0.32237 Eigenvalues --- 0.33156 0.33951 0.34408 0.35027 0.35148 Eigenvalues --- 0.35315 0.35373 0.35411 0.35476 0.35523 Eigenvalues --- 0.35585 0.35607 0.35790 0.35915 0.35988 Eigenvalues --- 0.36007 0.36189 0.36743 0.40708 0.42366 Eigenvalues --- 0.42744 0.42825 0.44464 0.46053 0.46393 Eigenvalues --- 0.46939 0.48262 0.48265 0.49225 0.49890 Eigenvalues --- 0.50808 0.51525 0.52008 0.52809 0.53235 Eigenvalues --- 0.54492 0.56490 0.57044 0.59093 0.60550 Eigenvalues --- 0.64979 0.68024 1.34557 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-8.00012634D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57779 0.42221 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002098 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 -0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R4 2.55793 -0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 0.00000 -0.00000 0.00000 0.00000 2.60609 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49690 0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 -0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 -0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 -0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 -0.00000 0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 0.00000 -0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96315 -0.00000 0.00000 0.00000 0.00000 2.96315 R22 2.77290 0.00000 -0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 -0.00000 -0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 -0.00000 -0.00000 0.00000 0.00000 2.77552 R25 2.98651 0.00000 0.00000 0.00000 0.00000 2.98651 R26 2.54025 -0.00000 -0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 0.00000 0.00000 0.00000 0.00000 2.05727 R31 2.51989 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.931357D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733232 5.276122 7.319203 2 9 0 -1.124129 7.878236 3.771776 3 9 0 3.834223 9.718511 3.961288 4 8 0 3.139179 5.677388 4.877627 5 1 0 3.376296 5.429703 3.957931 6 7 0 5.318386 7.406733 0.969502 7 7 0 4.494922 6.002101 2.518949 8 7 0 4.996980 7.113158 3.110084 9 7 0 2.017012 7.547530 8.471827 10 7 0 -0.448286 9.374266 15.437646 11 6 0 4.707997 6.228378 1.237047 12 6 0 5.478150 7.936538 2.169348 13 6 0 4.934098 7.260041 4.554932 14 6 0 3.530493 6.987248 5.059302 15 6 0 2.380833 8.044484 4.920564 16 6 0 1.044646 7.520196 4.566555 17 6 0 0.090930 8.347707 4.105425 18 6 0 0.283507 9.778231 4.193608 19 6 0 1.558963 10.217517 4.182498 20 6 0 2.589599 9.395832 4.384395 21 6 0 3.039686 7.615091 6.291397 22 6 0 2.290601 6.927858 7.363301 23 6 0 1.090204 5.482069 8.895660 24 6 0 1.333285 6.743651 9.357390 25 6 0 0.942627 7.293550 10.668645 26 6 0 0.246454 6.522515 11.606343 27 6 0 -0.113407 7.052220 12.832495 28 6 0 0.221031 8.374222 13.142810 29 6 0 0.916214 9.154749 12.215231 30 6 0 1.270946 8.614284 10.991187 31 6 0 -0.149394 8.927591 14.412458 32 1 0 4.413054 5.519296 0.476859 33 1 0 5.925052 8.892384 2.399125 34 1 0 0.837731 6.466629 4.694943 35 1 0 -0.579363 10.398463 4.430134 36 1 0 3.646753 8.420261 6.691232 37 1 0 0.580695 4.667199 9.387372 38 1 0 -0.020584 5.496317 11.382939 39 1 0 -0.652509 6.446821 13.551731 40 1 0 1.175242 10.179277 12.456016 41 1 0 1.809374 9.212508 10.267263 42 1 0 5.278828 8.256619 4.810871 43 1 0 5.595449 6.522503 5.016090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245926 0.000000 3 F 5.951855 5.292237 0.000000 4 O 2.845873 4.923660 4.201600 0.000000 5 H 3.744515 5.126772 4.313187 0.981536 0.000000 6 N 7.596811 7.041382 4.061754 4.797189 4.075668 7 N 5.585375 6.055014 4.040863 2.739861 1.910401 8 N 5.634131 6.204124 2.977317 2.938889 2.485856 9 N 2.562883 5.662738 5.325446 4.204161 5.167988 10 N 9.352161 11.780806 12.254190 11.749503 12.726777 11 C 6.837298 6.569671 4.512871 4.002325 3.132813 12 C 6.900959 6.794208 3.014793 4.231941 3.728410 13 C 4.671474 6.139838 2.757937 2.414676 2.476548 14 C 3.356374 4.910914 2.959339 1.379081 1.913828 15 C 3.719769 3.692168 2.415558 2.485977 2.958832 16 C 3.617608 2.337402 3.602871 2.807094 3.190169 17 C 4.739215 1.344653 3.989000 4.125375 4.396604 18 C 5.669218 2.401949 3.558809 5.043774 5.341402 19 C 5.855483 3.583282 2.339818 4.857269 5.126040 20 C 5.130153 4.058346 1.353599 3.791061 4.065826 21 C 2.869492 4.873919 3.238067 2.400695 3.214698 22 C 1.743800 5.046053 4.663069 2.909010 3.875532 23 C 1.714968 6.074461 7.058691 4.514536 5.441519 24 C 2.543188 6.206871 6.649993 4.946357 5.920685 25 C 3.989215 7.223582 7.696130 6.400993 7.377693 26 C 4.705696 8.068265 9.029581 7.372768 8.335967 27 C 6.079555 9.154261 10.069320 8.703413 9.673079 28 C 6.767523 9.480070 9.958043 9.170700 10.148294 29 C 6.299394 8.779773 8.772696 8.418673 9.386745 30 C 4.984025 7.641861 7.563676 7.035003 8.002546 31 C 8.197059 10.736636 11.212570 10.596770 11.574232 32 H 7.352431 6.861594 5.487230 4.584158 3.633284 33 H 7.406475 7.252835 2.737591 4.923440 4.573422 34 H 3.017610 2.587231 4.482405 2.439865 2.839492 35 H 6.319272 2.661156 4.490200 6.026306 6.368579 36 H 3.733834 5.619459 3.028728 3.327183 4.060482 37 H 2.444678 6.689701 8.095900 5.282435 6.154318 38 H 4.431513 8.051158 9.368424 7.234360 8.165413 39 H 6.775449 9.895398 11.082027 9.497842 10.454989 40 H 7.123141 9.273506 8.913074 9.030838 9.981008 41 H 4.918536 7.251005 6.642393 6.581310 7.521471 42 H 5.267480 6.497749 2.223916 3.351863 3.512632 43 H 4.666317 6.966997 3.798551 2.601279 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197791 6.630622 6.149567 0.000000 10 N 15.698818 14.237259 13.665003 7.611655 0.000000 11 C 1.353764 1.319043 2.091559 7.830939 15.431814 12 C 1.321306 2.197955 1.339576 7.200837 14.602652 13 C 3.608948 2.433211 1.453655 4.892250 12.323695 14 C 4.483191 2.890335 2.442517 3.774899 11.368313 15 C 4.964559 3.795848 3.315031 3.604275 10.971838 16 C 5.587175 4.289721 4.231776 4.024598 11.128658 17 C 6.168123 5.235830 5.155981 4.838960 11.391392 18 C 6.431864 5.899123 5.522089 5.126814 11.275065 19 C 5.688331 5.399721 4.754690 5.073163 11.463790 20 C 4.802530 4.315965 3.553864 4.522297 11.463139 21 C 5.792966 4.353253 3.768778 2.409295 9.945578 22 C 7.090661 5.402204 5.044668 1.299105 8.870257 23 C 9.187265 7.247412 7.169117 2.303202 7.766192 24 C 9.310069 7.570345 7.251760 1.377653 6.860295 25 C 10.641122 8.983551 8.579170 2.458622 5.385850 26 C 11.817306 10.044950 9.752064 3.743089 4.826389 27 C 13.052228 11.344985 10.983853 4.878467 3.505832 28 C 13.232857 11.694422 11.182824 5.072183 2.591206 29 C 12.202505 10.805750 10.184520 4.219951 3.506280 30 C 10.875391 9.433787 8.845818 2.835799 4.827455 31 C 14.591871 13.098997 12.550736 6.472170 1.157525 32 H 2.150522 2.099984 3.132928 8.589194 16.196251 33 H 2.149191 3.226975 2.128950 7.345687 14.520836 34 H 5.902456 4.280863 4.497681 4.101695 11.203296 35 H 7.463905 6.980616 6.605404 5.586078 11.055834 36 H 6.046469 4.896410 4.044286 2.566755 9.704598 37 H 10.040483 8.017379 8.055472 3.346272 7.734410 38 H 11.857232 9.960719 9.809701 4.102907 5.626906 39 H 13.960140 12.182615 11.890699 5.843229 3.488311 40 H 12.521687 11.278935 10.552403 4.848549 3.489127 41 H 10.100612 8.806546 8.111308 2.457408 5.644116 42 H 3.934462 3.309119 2.068724 4.954276 12.123420 43 H 4.151325 2.778073 2.083241 5.079175 12.380150 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070877 3.611974 1.516217 0.000000 15 C 4.720406 4.144179 2.695960 1.568029 0.000000 16 C 5.116108 5.057262 3.898161 2.589646 1.478376 17 C 5.834077 5.739302 4.984110 3.819858 2.449500 18 C 6.396782 5.871438 5.300928 4.368287 2.816579 19 C 5.874124 4.961418 4.502989 3.884631 2.437680 20 C 4.942285 3.921696 3.176061 2.672463 1.468742 21 C 5.500245 4.800076 2.594257 1.467357 1.580395 22 C 6.622995 6.176978 3.871093 2.617111 2.687370 23 C 8.502927 8.397724 6.064539 4.789385 4.902355 24 C 8.808755 8.382770 6.024626 4.833282 4.740775 25 C 10.211153 9.655178 7.301401 6.185111 5.972669 26 C 11.292217 10.882416 8.499432 7.339252 7.181336 27 C 12.584875 12.072706 9.697347 8.585147 8.354907 28 C 12.902895 12.175620 9.859313 8.844169 8.507572 29 C 11.977554 11.100229 8.855140 7.920848 7.522630 30 C 10.613629 9.797181 7.528482 6.552866 6.197498 31 C 14.299352 13.510928 11.215767 10.236602 9.862960 32 H 1.080589 3.137197 4.464567 4.892094 5.500274 33 H 3.150964 1.079889 2.879937 4.054628 4.431488 34 H 5.195457 5.483863 4.174845 2.766725 2.218490 35 H 7.452624 6.918504 6.345355 5.378026 3.813725 36 H 5.973167 4.902595 2.750844 2.174911 2.208851 37 H 9.268209 9.315230 7.001959 5.728536 5.882085 38 H 11.217598 11.003681 8.618658 7.404147 7.349982 39 H 13.432579 13.013950 10.621389 9.482136 9.287127 40 H 12.407870 11.373673 9.223777 8.393308 7.924255 41 H 9.942427 8.981328 6.797555 5.919197 5.502548 42 H 4.148714 2.668300 1.085132 2.174787 2.907818 43 H 3.892974 3.180753 1.092709 2.117050 3.557992 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411875 1.446119 0.000000 19 C 2.772645 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638990 3.743042 4.083677 3.662325 2.647692 22 C 3.118502 4.179507 4.711688 4.634076 3.879971 23 C 4.785101 5.670695 6.420052 6.697620 6.157698 24 C 4.861937 5.630238 6.080736 6.236841 5.774346 25 C 6.107150 6.701678 6.966648 7.141398 6.828170 26 C 7.154794 7.721352 8.096276 8.395784 8.118054 27 C 8.359776 8.825066 9.067472 9.361537 9.174375 28 C 8.657935 9.038360 9.058883 9.245269 9.130368 29 C 7.822436 8.191543 8.070656 8.128186 8.011263 30 C 6.521053 6.991224 6.966842 7.000826 6.782283 31 C 10.017400 10.326130 10.263327 10.451530 10.405930 32 H 5.663514 6.312460 7.000422 6.629546 5.798393 33 H 5.513530 6.102877 5.985978 4.898891 3.914078 34 H 1.081343 2.108008 3.394879 3.853821 3.427202 35 H 3.307633 2.181819 1.088659 2.160209 3.324107 36 H 3.477834 4.397219 4.403820 3.725955 2.718604 37 H 5.620954 6.456390 7.292883 7.671620 7.171154 38 H 7.189846 7.816973 8.373394 8.753916 8.426083 39 H 9.206838 9.664304 9.977419 10.338825 10.161101 40 H 8.326545 8.617584 8.320061 8.282500 8.231965 41 H 5.995565 6.455167 6.287893 6.172286 5.937213 42 H 4.304684 5.236433 5.258283 4.251748 2.951548 43 H 4.680521 5.870298 6.284343 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615456 2.219634 1.365237 0.000000 25 C 4.864293 3.588323 2.539040 1.474582 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975517 4.405987 3.776835 2.419854 28 C 7.447345 6.306965 5.211362 4.269107 2.794645 29 C 6.478541 5.512641 4.953626 3.762260 2.420059 30 C 5.120044 4.128594 3.772887 2.484441 1.398629 31 C 8.822954 7.722896 6.621427 5.702775 4.228325 32 H 6.331457 7.342475 9.050907 9.478810 10.911661 33 H 5.010649 6.458455 8.786978 8.609230 9.786000 34 H 2.952327 3.073060 4.321935 4.696885 6.031577 35 H 4.930414 5.374501 6.848307 6.426020 7.132739 36 H 1.084756 2.125580 4.475312 3.907884 4.939797 37 H 4.931710 3.482991 1.079534 2.208833 2.944551 38 H 6.307000 4.852666 2.724079 2.737088 2.160564 39 H 8.228585 6.869495 5.064266 4.650159 3.401998 40 H 6.932079 6.144224 5.894670 4.629253 3.402385 41 H 4.457906 3.726151 4.039143 2.673908 2.143538 42 H 2.759941 4.148494 6.475199 6.207030 7.351439 43 H 3.058117 4.073786 6.035793 6.087843 7.361702 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421107 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384277 0.000000 31 C 3.716904 2.452468 1.433680 2.452534 3.717610 32 H 11.926122 13.247658 13.643678 12.776298 11.401881 33 H 11.074097 12.194442 12.175020 11.023305 9.775561 34 H 6.936870 8.213850 8.682493 7.986669 6.666542 35 H 8.197738 9.056165 8.980473 8.024420 7.046585 36 H 6.270708 7.329765 7.304830 6.205634 4.916474 37 H 2.911657 4.247231 5.289111 5.314835 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083715 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387021 3.865792 3.390328 2.143747 1.082517 42 H 8.631937 9.740289 9.747632 8.640810 7.374778 43 H 8.487825 9.693700 9.917500 8.980624 7.666724 31 32 33 34 35 31 C 0.000000 32 H 15.054346 0.000000 33 H 13.461810 4.166409 0.000000 34 H 10.072777 5.610045 6.085713 0.000000 35 H 10.099264 8.022399 6.978588 4.187792 0.000000 36 H 8.618901 6.900814 4.882185 3.961370 5.185162 37 H 6.628383 9.737057 9.759608 5.032187 7.665985 38 H 4.579107 11.772860 11.295697 6.812304 8.525536 39 H 2.673611 14.052491 13.176711 8.981308 9.941044 40 H 2.673770 13.255151 11.196332 8.609989 8.218361 41 H 4.593538 10.782902 8.885319 6.287662 6.417525 42 H 11.050171 5.198669 2.576494 4.789660 6.249068 43 H 11.272950 4.796779 3.545910 4.768872 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634072 2.243047 0.000000 39 H 8.333341 4.693585 2.450806 0.000000 40 H 6.514233 6.336645 4.950920 4.297964 0.000000 41 H 4.097758 4.789958 4.289936 4.949507 2.475359 42 H 2.495236 7.476681 8.882291 10.717218 8.887309 43 H 3.194527 6.906375 8.551587 10.578274 9.394824 41 42 43 41 H 0.000000 42 H 6.536287 0.000000 43 H 7.010372 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202176 0.0637649 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4141316004 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000036 0.000024 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 937. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3270 2668. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 937. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2654 768. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000892 0.000000281 -0.000000606 2 9 0.000000675 0.000002039 -0.000000418 3 9 0.000001486 -0.000000071 0.000000548 4 8 -0.000000594 0.000000188 0.000000169 5 1 -0.000000308 0.000000119 -0.000000451 6 7 0.000000642 -0.000000358 0.000000875 7 7 -0.000000009 -0.000000317 0.000000034 8 7 0.000000444 -0.000000419 0.000000674 9 7 -0.000000294 -0.000000216 -0.000000132 10 7 -0.000000764 -0.000000462 0.000000173 11 6 0.000000562 0.000000466 -0.000000272 12 6 0.000001023 -0.000000381 0.000000080 13 6 0.000000389 -0.000000653 0.000000498 14 6 0.000000058 -0.000000508 0.000000103 15 6 0.000000433 0.000000243 0.000000003 16 6 0.000000353 0.000000647 -0.000000251 17 6 0.000000796 0.000001594 -0.000000135 18 6 0.000001173 0.000001072 0.000000160 19 6 0.000001199 0.000001088 0.000000500 20 6 0.000001257 0.000000041 0.000000471 21 6 0.000000017 -0.000000241 0.000000277 22 6 -0.000000274 -0.000000169 -0.000000133 23 6 -0.000001215 -0.000000143 -0.000000431 24 6 -0.000000709 -0.000000094 -0.000000355 25 6 -0.000000759 -0.000000340 -0.000000235 26 6 -0.000001288 -0.000000169 -0.000000268 27 6 -0.000001136 -0.000000344 -0.000000707 28 6 -0.000000681 -0.000000250 -0.000000105 29 6 -0.000000222 -0.000000703 -0.000000014 30 6 -0.000000158 -0.000000048 0.000000216 31 6 -0.000000525 -0.000000654 -0.000000483 32 1 0.000000183 0.000000317 0.000000033 33 1 0.000001279 -0.000000672 0.000000829 34 1 -0.000000066 0.000001056 -0.000000407 35 1 0.000001567 0.000001546 0.000000023 36 1 0.000000347 -0.000000577 0.000000365 37 1 -0.000001568 0.000000173 -0.000000778 38 1 -0.000001601 0.000000063 -0.000000780 39 1 -0.000001604 -0.000000132 -0.000000692 40 1 0.000000214 -0.000000636 0.000000346 41 1 0.000000151 -0.000000551 0.000000311 42 1 0.000000611 -0.000000857 0.000000606 43 1 -0.000000194 -0.000000970 0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002039 RMS 0.000000672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000393 RMS 0.000000105 Search for a local minimum. Step number 114 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 28 114 DE= 1.18D-11 DEPred=-1.93D-11 R=-6.12D-01 Trust test=-6.12D-01 RLast= 7.78D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00007 0.00189 0.00288 0.00334 0.00734 Eigenvalues --- 0.01009 0.01393 0.01533 0.01609 0.01826 Eigenvalues --- 0.01867 0.01956 0.02008 0.02012 0.02103 Eigenvalues --- 0.02120 0.02144 0.02171 0.02178 0.02212 Eigenvalues --- 0.02220 0.02235 0.02258 0.02332 0.02396 Eigenvalues --- 0.02469 0.02538 0.02589 0.02644 0.02811 Eigenvalues --- 0.02978 0.03596 0.04581 0.05351 0.05612 Eigenvalues --- 0.05673 0.05942 0.06590 0.06696 0.07564 Eigenvalues --- 0.07689 0.08505 0.09134 0.10291 0.12530 Eigenvalues --- 0.12896 0.14794 0.15379 0.15891 0.15932 Eigenvalues --- 0.15999 0.16007 0.16027 0.16030 0.16128 Eigenvalues --- 0.16527 0.17659 0.20020 0.20430 0.21423 Eigenvalues --- 0.21967 0.22414 0.22915 0.23166 0.23788 Eigenvalues --- 0.24067 0.24332 0.24406 0.24743 0.24989 Eigenvalues --- 0.25183 0.25842 0.26117 0.27175 0.28608 Eigenvalues --- 0.29057 0.29851 0.30655 0.31849 0.32331 Eigenvalues --- 0.33175 0.33992 0.34353 0.35035 0.35138 Eigenvalues --- 0.35300 0.35371 0.35414 0.35474 0.35523 Eigenvalues --- 0.35580 0.35631 0.35814 0.35925 0.36005 Eigenvalues --- 0.36120 0.36210 0.36968 0.40696 0.42349 Eigenvalues --- 0.42414 0.42764 0.45042 0.46045 0.46387 Eigenvalues --- 0.46926 0.48235 0.48470 0.49350 0.50000 Eigenvalues --- 0.50983 0.51481 0.52252 0.53201 0.54255 Eigenvalues --- 0.54434 0.56474 0.57841 0.59124 0.60550 Eigenvalues --- 0.64947 0.68934 1.30131 Eigenvalue 1 is 6.78D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.41291 0.40785 0.38370 0.37864 -0.20128 D76 D77 D78 D7 D79 1 -0.19030 -0.16616 -0.15519 -0.14635 -0.14137 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-1.59523799D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.12722 0.87278 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003978 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 -0.00000 0.00000 -0.00000 3.29530 R2 3.24082 0.00000 0.00000 -0.00000 0.00000 3.24082 R3 2.54103 -0.00000 -0.00000 0.00000 -0.00000 2.54103 R4 2.55793 0.00000 -0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 0.00000 0.00000 -0.00000 0.00000 1.85483 R6 2.60609 -0.00000 -0.00000 0.00000 -0.00000 2.60609 R7 2.55824 -0.00000 -0.00000 0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 -0.00000 0.00000 -0.00000 2.49691 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 -0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00000 -0.00000 0.00000 2.53143 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 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0.00000 2.51989 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57993 R35 2.04002 0.00000 -0.00000 0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64456 0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 0.00000 0.00000 -0.00000 0.00000 2.64303 R39 2.61407 -0.00000 -0.00000 0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 -0.00000 0.00000 -0.00000 2.04780 R41 2.64280 0.00000 0.00000 -0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 -0.00000 0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 -0.00000 0.00000 -0.00000 0.00000 2.70926 R45 2.61590 -0.00000 -0.00000 0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 -0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 0.00000 -0.00000 2.04566 A1 1.55365 0.00000 0.00000 -0.00000 0.00000 1.55365 A2 1.86980 -0.00000 -0.00000 0.00000 -0.00000 1.86980 A3 1.79679 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0.00000 -0.00000 0.00000 0.00000 0.00009 D92 -3.14136 -0.00000 -0.00000 0.00000 -0.00000 -3.14136 D93 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D94 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D95 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D96 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14123 0.00000 0.00000 -0.00000 0.00000 3.14123 D100 -0.00025 0.00000 0.00000 -0.00000 0.00000 -0.00025 D101 0.00012 0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D103 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D104 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D105 0.00012 0.00000 -0.00000 0.00000 0.00000 0.00012 D106 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 0.00000 0.00000 3.14148 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 0.000194 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.410347D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733296 5.276100 7.319221 2 9 0 -1.124137 7.878270 3.771867 3 9 0 3.834230 9.718503 3.961272 4 8 0 3.139184 5.677382 4.877621 5 1 0 3.376290 5.429701 3.957921 6 7 0 5.318352 7.406733 0.969476 7 7 0 4.494901 6.002098 2.518927 8 7 0 4.996973 7.113150 3.110062 9 7 0 2.017034 7.547523 8.471826 10 7 0 -0.448378 9.374293 15.437597 11 6 0 4.707960 6.228380 1.237023 12 6 0 5.478136 7.936531 2.169322 13 6 0 4.934108 7.260028 4.554911 14 6 0 3.530507 6.987239 5.059297 15 6 0 2.380852 8.044481 4.920576 16 6 0 1.044654 7.520204 4.566590 17 6 0 0.090933 8.347727 4.105492 18 6 0 0.283522 9.778249 4.193686 19 6 0 1.558981 10.217526 4.182550 20 6 0 2.589616 9.395831 4.384413 21 6 0 3.039719 7.615079 6.291401 22 6 0 2.290639 6.927846 7.363308 23 6 0 1.090258 5.482049 8.895674 24 6 0 1.333315 6.743641 9.357393 25 6 0 0.942635 7.293547 10.668639 26 6 0 0.246460 6.522512 11.606334 27 6 0 -0.113426 7.052224 12.832476 28 6 0 0.220989 8.374234 13.142782 29 6 0 0.916174 9.154761 12.215205 30 6 0 1.270932 8.614289 10.991172 31 6 0 -0.149463 8.927612 14.412418 32 1 0 4.413003 5.519303 0.476837 33 1 0 5.925046 8.892374 2.399096 34 1 0 0.837735 6.466637 4.694973 35 1 0 -0.579339 10.398486 4.430237 36 1 0 3.646793 8.420245 6.691232 37 1 0 0.580760 4.667176 9.387391 38 1 0 -0.020562 5.496308 11.382936 39 1 0 -0.652531 6.446825 13.551710 40 1 0 1.175186 10.179295 12.455983 41 1 0 1.809362 9.212513 10.267250 42 1 0 5.278844 8.256605 4.810848 43 1 0 5.595461 6.522487 5.016059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245944 0.000000 3 F 5.951864 5.292234 0.000000 4 O 2.845867 4.923669 4.201600 0.000000 5 H 3.744511 5.126787 4.313182 0.981536 0.000000 6 N 7.596807 7.041407 4.061741 4.797189 4.075667 7 N 5.585369 6.055037 4.040855 2.739862 1.910401 8 N 5.634124 6.204143 2.977313 2.938890 2.485855 9 N 2.562883 5.662682 5.325453 4.204161 5.167987 10 N 9.352161 11.780661 12.254193 11.749504 12.726777 11 C 6.837294 6.569698 4.512859 4.002325 3.132813 12 C 6.900954 6.794229 3.014786 4.231941 3.728409 13 C 4.671464 6.139847 2.757940 2.414677 2.476548 14 C 3.356370 4.910919 2.959342 1.379081 1.913828 15 C 3.719779 3.692168 2.415558 2.485975 2.958830 16 C 3.617625 2.337403 3.602868 2.807097 3.190173 17 C 4.739230 1.344653 3.988997 4.125380 4.396614 18 C 5.669229 2.401948 3.558808 5.043777 5.341410 19 C 5.855491 3.583281 2.339818 4.857270 5.126045 20 C 5.130162 4.058346 1.353599 3.791061 4.065825 21 C 2.869490 4.873912 3.238077 2.400695 3.214698 22 C 1.743800 5.046033 4.663077 2.909008 3.875530 23 C 1.714969 6.074440 7.058700 4.514533 5.441515 24 C 2.543188 6.206815 6.650000 4.946355 5.920683 25 C 3.989215 7.223497 7.696135 6.400993 7.377692 26 C 4.705695 8.068177 9.029586 7.372766 8.335964 27 C 6.079554 9.154153 10.069324 8.703412 9.673077 28 C 6.767523 9.479946 9.958046 9.170701 10.148294 29 C 6.299394 8.779650 8.772700 8.418675 9.386745 30 C 4.984025 7.641756 7.563681 7.035005 8.002547 31 C 8.197059 10.736500 11.212572 10.596771 11.574231 32 H 7.352428 6.861623 5.487217 4.584158 3.633283 33 H 7.406472 7.252854 2.737589 4.923442 4.573422 34 H 3.017629 2.587233 4.482402 2.439867 2.839497 35 H 6.319283 2.661154 4.490200 6.026308 6.368587 36 H 3.733830 5.619449 3.028743 3.327183 4.060482 37 H 2.444679 6.689686 8.095908 5.282431 6.154314 38 H 4.431511 8.051086 9.368428 7.234356 8.165408 39 H 6.775447 9.895290 11.082030 9.497840 10.454986 40 H 7.123141 9.273375 8.913078 9.030841 9.981010 41 H 4.918537 7.250904 6.642399 6.581313 7.521473 42 H 5.267471 6.497753 2.223923 3.351864 3.512632 43 H 4.666300 6.967006 3.798556 2.601281 2.690457 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197792 6.630624 6.149572 0.000000 10 N 15.698821 14.237265 13.665019 7.611655 0.000000 11 C 1.353763 1.319044 2.091559 7.830939 15.431814 12 C 1.321305 2.197955 1.339576 7.200841 14.602665 13 C 3.608948 2.433212 1.453656 4.892260 12.323722 14 C 4.483191 2.890335 2.442518 3.774901 11.368318 15 C 4.964557 3.795847 3.315031 3.604263 10.971812 16 C 5.587182 4.289729 4.231783 4.024567 11.128593 17 C 6.168142 5.235847 5.155995 4.838911 11.391281 18 C 6.431884 5.899140 5.522103 5.126762 11.274946 19 C 5.688346 5.399732 4.754700 5.073127 11.463708 20 C 4.802531 4.315967 3.553867 4.522283 11.463104 21 C 5.792967 4.353254 3.768779 2.409295 9.945579 22 C 7.090660 5.402204 5.044669 1.299105 8.870257 23 C 9.187263 7.247409 7.169115 2.303203 7.766190 24 C 9.310068 7.570345 7.251764 1.377653 6.860294 25 C 10.641122 8.983554 8.579178 2.458622 5.385850 26 C 11.817305 10.044951 9.752070 3.743089 4.826389 27 C 13.052228 11.344987 10.983862 4.878467 3.505831 28 C 13.232858 11.694427 11.182836 5.072184 2.591206 29 C 12.202508 10.805757 10.184534 4.219951 3.506281 30 C 10.875394 9.433793 8.845830 2.835799 4.827455 31 C 14.591874 13.099003 12.550751 6.472170 1.157525 32 H 2.150521 2.099984 3.132929 8.589192 16.196244 33 H 2.149191 3.226975 2.128950 7.345695 14.520857 34 H 5.902460 4.280868 4.497686 4.101668 11.203237 35 H 7.463927 6.980633 6.605418 5.586017 11.055682 36 H 6.046471 4.896412 4.044288 2.566764 9.704614 37 H 10.040480 8.017375 8.055469 3.346273 7.734408 38 H 11.857229 9.960717 9.809703 4.102906 5.626905 39 H 13.960139 12.182616 11.890706 5.843229 3.488311 40 H 12.521692 11.278944 10.552419 4.848550 3.489127 41 H 10.100616 8.806554 8.111321 2.457410 5.644116 42 H 3.934461 3.309119 2.068723 4.954288 12.123452 43 H 4.151327 2.778076 2.083242 5.079190 12.380195 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481928 2.538632 0.000000 14 C 4.070877 3.611975 1.516218 0.000000 15 C 4.720405 4.144179 2.695959 1.568028 0.000000 16 C 5.116115 5.057270 3.898164 2.589648 1.478376 17 C 5.834097 5.739319 4.984116 3.819861 2.449499 18 C 6.396802 5.871455 5.300932 4.368287 2.816578 19 C 5.874137 4.961431 4.502991 3.884630 2.437679 20 C 4.942286 3.921700 3.176062 2.672463 1.468741 21 C 5.500245 4.800077 2.594257 1.467357 1.580396 22 C 6.622995 6.176979 3.871094 2.617110 2.687369 23 C 8.502924 8.397723 6.064538 4.789384 4.902355 24 C 8.808753 8.382773 6.024633 4.833283 4.740766 25 C 10.211152 9.655184 7.301415 6.185113 5.972654 26 C 11.292215 10.882421 8.499444 7.339253 7.181321 27 C 12.584872 12.072713 9.697364 8.585149 8.354888 28 C 12.902894 12.175631 9.859334 8.844172 8.507550 29 C 11.977555 11.100241 8.855163 7.920853 7.522607 30 C 10.613630 9.797191 7.528502 6.552871 6.197478 31 C 14.299352 13.510941 11.215792 10.236606 9.862935 32 H 1.080589 3.137197 4.464568 4.892094 5.500272 33 H 3.150964 1.079889 2.879939 4.054630 4.431489 34 H 5.195462 5.483869 4.174849 2.766727 2.218490 35 H 7.452645 6.918522 6.345357 5.378025 3.813725 36 H 5.973168 4.902597 2.750845 2.174911 2.208852 37 H 9.268205 9.315229 7.001956 5.728534 5.882087 38 H 11.217593 11.003683 8.618665 7.404146 7.349970 39 H 13.432576 13.013956 10.621404 9.482138 9.287109 40 H 12.407872 11.373687 9.223804 8.393315 7.924230 41 H 9.942430 8.981340 6.797577 5.919202 5.502528 42 H 4.148715 2.668300 1.085132 2.174787 2.907817 43 H 3.892977 3.180754 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772645 2.378497 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638988 3.743034 4.083667 3.662317 2.647693 22 C 3.118493 4.179489 4.711669 4.634063 3.879968 23 C 4.785094 5.670679 6.420035 6.697610 6.157698 24 C 4.861910 5.630192 6.080689 6.236810 5.774335 25 C 6.107109 6.701610 6.966577 7.141350 6.828151 26 C 7.154754 7.721284 8.096206 8.395738 8.118035 27 C 8.359727 8.824983 9.067385 9.361479 9.174350 28 C 8.657878 9.038264 9.058780 9.245198 9.130338 29 C 7.822379 8.191445 8.070549 8.128113 8.011232 30 C 6.521003 6.991140 6.966750 7.000762 6.782257 31 C 10.017338 10.326025 10.263214 10.451452 10.405897 32 H 5.663520 6.312481 7.000443 6.629560 5.798393 33 H 5.513538 6.102893 5.985994 4.898904 3.914083 34 H 1.081342 2.108008 3.394880 3.853821 3.427202 35 H 3.307635 2.181819 1.088659 2.160210 3.324108 36 H 3.477831 4.397209 4.403806 3.725945 2.718604 37 H 5.620951 6.456380 7.292872 7.671614 7.171156 38 H 7.189813 7.816918 8.373339 8.753879 8.426069 39 H 9.206789 9.664223 9.977334 10.338768 10.161077 40 H 8.326484 8.617479 8.319944 8.282418 8.231931 41 H 5.995516 6.455084 6.287800 6.172221 5.937186 42 H 4.304685 5.236435 5.258283 4.251747 2.951547 43 H 4.680524 5.870303 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615456 2.219634 1.365238 0.000000 25 C 4.864294 3.588323 2.539039 1.474583 0.000000 26 C 6.102828 4.727180 3.023613 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269106 2.794645 29 C 6.478543 5.512641 4.953625 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484442 1.398630 31 C 8.822956 7.722896 6.621426 5.702775 4.228325 32 H 6.331457 7.342473 9.050903 9.478806 10.911656 33 H 5.010652 6.458458 8.786979 8.609236 9.786011 34 H 2.952327 3.073053 4.321929 4.696860 6.031539 35 H 4.930402 5.374478 6.848286 6.425963 7.132651 36 H 1.084756 2.125581 4.475313 3.907889 4.939806 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852665 2.724077 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932082 6.144225 5.894670 4.629254 3.402385 41 H 4.457908 3.726152 4.039145 2.673909 2.143539 42 H 2.759941 4.148496 6.475200 6.207039 7.351456 43 H 3.058116 4.073787 6.035791 6.087855 7.361724 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406282 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717609 32 H 11.926115 13.247650 13.643672 12.776293 11.401877 33 H 11.074106 12.194454 12.175036 11.023323 9.775576 34 H 6.936832 8.213804 8.682440 7.986618 6.666498 35 H 8.197651 9.056057 8.980343 8.024285 7.046469 36 H 6.270717 7.329775 7.304844 6.205649 4.916488 37 H 2.911655 4.247229 5.289109 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631952 9.740309 9.747659 8.640838 7.374802 43 H 8.487847 9.693729 9.917537 8.980662 7.666757 31 32 33 34 35 31 C 0.000000 32 H 15.054338 0.000000 33 H 13.461828 4.166409 0.000000 34 H 10.072721 5.610050 6.085719 0.000000 35 H 10.099119 8.022423 6.978605 4.187794 0.000000 36 H 8.618916 6.900815 4.882189 3.961368 5.185145 37 H 6.628382 9.737052 9.759608 5.032185 7.665971 38 H 4.579107 11.772851 11.295702 6.812273 8.525468 39 H 2.673611 14.052482 13.176723 8.981263 9.940938 40 H 2.673770 13.255148 11.196353 8.609935 8.218212 41 H 4.593538 10.782900 8.885336 6.287620 6.417409 42 H 11.050200 5.198669 2.576495 4.789662 6.249066 43 H 11.272992 4.796783 3.545911 4.768875 7.314007 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634078 2.243045 0.000000 39 H 8.333351 4.693582 2.450806 0.000000 40 H 6.514251 6.336645 4.950920 4.297965 0.000000 41 H 4.097773 4.789959 4.289936 4.949507 2.475359 42 H 2.495238 7.476680 8.882302 10.717237 8.887342 43 H 3.194526 6.906370 8.551601 10.578302 9.394868 41 42 43 41 H 0.000000 42 H 6.536313 0.000000 43 H 7.010406 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202194 0.0637652 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4153476017 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000033 -0.000016 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1731. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3292 2684. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1731. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2835 2049. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001059 -0.000000033 -0.000000469 2 9 0.000000607 0.000001901 -0.000000475 3 9 0.000001458 -0.000000075 0.000000652 4 8 -0.000000296 -0.000000023 -0.000000468 5 1 -0.000000438 0.000000062 -0.000000070 6 7 0.000001040 0.000000035 0.000000333 7 7 0.000000008 -0.000000055 0.000000100 8 7 0.000000509 -0.000000428 0.000000304 9 7 -0.000000241 -0.000000215 0.000000037 10 7 -0.000000655 -0.000000491 0.000000078 11 6 0.000000301 -0.000000096 0.000000394 12 6 0.000000755 -0.000000447 0.000000618 13 6 0.000000148 -0.000000612 0.000000265 14 6 -0.000000034 -0.000000248 0.000000156 15 6 0.000000533 0.000000318 0.000000344 16 6 0.000000322 0.000001034 -0.000000171 17 6 0.000000771 0.000001122 -0.000000249 18 6 0.000001377 0.000001532 0.000000117 19 6 0.000001465 0.000000720 0.000000326 20 6 0.000000997 0.000000256 0.000000483 21 6 0.000000175 -0.000000141 -0.000000113 22 6 -0.000000399 -0.000000161 -0.000000076 23 6 -0.000001119 0.000000168 -0.000000705 24 6 -0.000000760 -0.000000170 -0.000000220 25 6 -0.000000691 -0.000000172 -0.000000292 26 6 -0.000001141 -0.000000126 -0.000000641 27 6 -0.000001182 -0.000000031 -0.000000258 28 6 -0.000000712 -0.000000383 -0.000000047 29 6 -0.000000275 -0.000000451 0.000000264 30 6 -0.000000278 -0.000000599 -0.000000028 31 6 -0.000000614 -0.000000703 -0.000000431 32 1 0.000000206 0.000000310 -0.000000041 33 1 0.000001250 -0.000000661 0.000000905 34 1 -0.000000102 0.000000946 -0.000000432 35 1 0.000001537 0.000001526 0.000000107 36 1 0.000000383 -0.000000574 0.000000457 37 1 -0.000001576 0.000000181 -0.000000824 38 1 -0.000001549 0.000000020 -0.000000749 39 1 -0.000001485 -0.000000125 -0.000000692 40 1 0.000000148 -0.000000709 0.000000322 41 1 0.000000120 -0.000000488 0.000000208 42 1 0.000000595 -0.000000848 0.000000637 43 1 -0.000000099 -0.000001066 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001901 RMS 0.000000659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000057 Search for a local minimum. Step number 115 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 28 108 115 DE= -7.73D-12 DEPred=-2.41D-11 R= 3.21D-01 Trust test= 3.21D-01 RLast= 9.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00032 0.00113 0.00249 0.00341 0.00602 Eigenvalues --- 0.01096 0.01487 0.01550 0.01598 0.01825 Eigenvalues --- 0.01858 0.01946 0.01986 0.02015 0.02103 Eigenvalues --- 0.02120 0.02148 0.02171 0.02185 0.02213 Eigenvalues --- 0.02219 0.02235 0.02257 0.02324 0.02431 Eigenvalues --- 0.02457 0.02534 0.02579 0.02643 0.02791 Eigenvalues --- 0.02854 0.03621 0.04296 0.05256 0.05623 Eigenvalues --- 0.05701 0.05903 0.06560 0.06687 0.07576 Eigenvalues --- 0.07761 0.08457 0.09076 0.10158 0.12451 Eigenvalues --- 0.13048 0.14347 0.15571 0.15893 0.15934 Eigenvalues --- 0.15952 0.16000 0.16007 0.16028 0.16124 Eigenvalues --- 0.16594 0.17642 0.19822 0.20367 0.21419 Eigenvalues --- 0.22018 0.22368 0.22845 0.23015 0.23951 Eigenvalues --- 0.24086 0.24324 0.24439 0.24604 0.24979 Eigenvalues --- 0.25161 0.25811 0.26126 0.27441 0.28473 Eigenvalues --- 0.29002 0.29795 0.30963 0.31958 0.32234 Eigenvalues --- 0.33133 0.33965 0.34395 0.35034 0.35083 Eigenvalues --- 0.35308 0.35372 0.35411 0.35474 0.35525 Eigenvalues --- 0.35595 0.35637 0.35825 0.35913 0.36005 Eigenvalues --- 0.36090 0.36189 0.36801 0.40490 0.41939 Eigenvalues --- 0.42317 0.42766 0.44529 0.46045 0.46507 Eigenvalues --- 0.46933 0.48220 0.48408 0.49571 0.49933 Eigenvalues --- 0.51108 0.51579 0.52090 0.53111 0.54091 Eigenvalues --- 0.54709 0.56478 0.57425 0.59086 0.60607 Eigenvalues --- 0.64925 0.68034 1.26137 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-4.18892491D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75358 0.24642 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003695 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 -0.00000 0.00000 3.29530 R2 3.24082 -0.00000 -0.00000 0.00000 -0.00000 3.24082 R3 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R4 2.55793 0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 -0.00000 -0.00000 0.00000 -0.00000 1.85483 R6 2.60609 0.00000 0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 -0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 -0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 0.00000 -0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 0.00000 -0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96314 -0.00000 0.00000 0.00000 0.00001 2.96315 R22 2.77290 -0.00000 -0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 -0.00000 -0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 -0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98652 -0.00000 -0.00000 -0.00000 -0.00001 2.98651 R26 2.54025 -0.00000 -0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 0.00000 0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 -0.00000 0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 -0.00000 -0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 0.00022 D91 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D92 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D93 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D94 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D95 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D96 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14150 D97 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14123 -0.00000 -0.00000 0.00000 0.00000 3.14123 D100 -0.00025 -0.00000 -0.00000 0.00000 0.00000 -0.00025 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D104 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 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 0.000186 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.093882D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733255 5.276116 7.319211 2 9 0 -1.124130 7.878226 3.771792 3 9 0 3.834219 9.718513 3.961287 4 8 0 3.139184 5.677387 4.877627 5 1 0 3.376298 5.429705 3.957930 6 7 0 5.318375 7.406739 0.969496 7 7 0 4.494917 6.002104 2.518944 8 7 0 4.996979 7.113160 3.110079 9 7 0 2.017017 7.547530 8.471828 10 7 0 -0.448305 9.374271 15.437636 11 6 0 4.707987 6.228383 1.237041 12 6 0 5.478145 7.936541 2.169342 13 6 0 4.934101 7.260042 4.554927 14 6 0 3.530497 6.987247 5.059302 15 6 0 2.380834 8.044484 4.920571 16 6 0 1.044647 7.520193 4.566567 17 6 0 0.090929 8.347700 4.105436 18 6 0 0.283503 9.778225 4.193614 19 6 0 1.558958 10.217513 4.182501 20 6 0 2.589597 9.395831 4.384399 21 6 0 3.039694 7.615089 6.291399 22 6 0 2.290613 6.927856 7.363305 23 6 0 1.090223 5.482063 8.895667 24 6 0 1.333294 6.743649 9.357392 25 6 0 0.942629 7.293551 10.668645 26 6 0 0.246434 6.522523 11.606331 27 6 0 -0.113432 7.052230 12.832482 28 6 0 0.221023 8.374225 13.142805 29 6 0 0.916228 9.154744 12.215236 30 6 0 1.270965 8.614278 10.991194 31 6 0 -0.149408 8.927597 14.412451 32 1 0 4.413040 5.519303 0.476854 33 1 0 5.925049 8.892387 2.399117 34 1 0 0.837733 6.466626 4.694960 35 1 0 -0.579368 10.398457 4.430138 36 1 0 3.646763 8.420258 6.691232 37 1 0 0.580720 4.667191 9.387381 38 1 0 -0.020620 5.496331 11.382920 39 1 0 -0.652553 6.446838 13.551709 40 1 0 1.175270 10.179268 12.456027 41 1 0 1.809411 9.212496 10.267278 42 1 0 5.278830 8.256621 4.810865 43 1 0 5.595453 6.522505 5.016083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245933 0.000000 3 F 5.951856 5.292238 0.000000 4 O 2.845872 4.923658 4.201600 0.000000 5 H 3.744515 5.126769 4.313186 0.981536 0.000000 6 N 7.596810 7.041380 4.061753 4.797189 4.075668 7 N 5.585374 6.055011 4.040863 2.739861 1.910401 8 N 5.634129 6.204124 2.977319 2.938889 2.485856 9 N 2.562883 5.662729 5.325445 4.204161 5.167988 10 N 9.352161 11.780782 12.254187 11.749503 12.726777 11 C 6.837297 6.569667 4.512869 4.002325 3.132813 12 C 6.900958 6.794209 3.014794 4.231941 3.728410 13 C 4.671471 6.139838 2.757939 2.414675 2.476548 14 C 3.356373 4.910914 2.959340 1.379081 1.913828 15 C 3.719771 3.692169 2.415559 2.485978 2.958834 16 C 3.617612 2.337402 3.602871 2.807094 3.190169 17 C 4.739221 1.344653 3.989000 4.125373 4.396601 18 C 5.669226 2.401948 3.558810 5.043774 5.341400 19 C 5.855488 3.583281 2.339818 4.857268 5.126038 20 C 5.130156 4.058347 1.353599 3.791061 4.065825 21 C 2.869491 4.873919 3.238067 2.400695 3.214698 22 C 1.743800 5.046052 4.663068 2.909010 3.875532 23 C 1.714969 6.074459 7.058691 4.514536 5.441519 24 C 2.543188 6.206862 6.649992 4.946357 5.920685 25 C 3.989215 7.223567 7.696127 6.400994 7.377693 26 C 4.705696 8.068233 9.029576 7.372769 8.335967 27 C 6.079555 9.154227 10.069315 8.703414 9.673080 28 C 6.767523 9.480049 9.958040 9.170701 10.148295 29 C 6.299394 8.779768 8.772695 8.418673 9.386745 30 C 4.984025 7.641860 7.563676 7.035003 8.002546 31 C 8.197059 10.736614 11.212566 10.596771 11.574232 32 H 7.352431 6.861588 5.487228 4.584158 3.633284 33 H 7.406475 7.252839 2.737596 4.923441 4.573423 34 H 3.017610 2.587231 4.482406 2.439865 2.839495 35 H 6.319284 2.661155 4.490200 6.026307 6.368577 36 H 3.733832 5.619462 3.028729 3.327182 4.060481 37 H 2.444679 6.689701 8.095900 5.282435 6.154318 38 H 4.431512 8.051114 9.368417 7.234361 8.165413 39 H 6.775449 9.895355 11.082020 9.497843 10.454990 40 H 7.123140 9.273510 8.913075 9.030838 9.981009 41 H 4.918535 7.251019 6.642396 6.581309 7.521471 42 H 5.267477 6.497750 2.223918 3.351863 3.512632 43 H 4.666311 6.966996 3.798553 2.601279 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197791 6.630623 6.149569 0.000000 10 N 15.698818 14.237260 13.665007 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431813 12 C 1.321305 2.197955 1.339576 7.200838 14.602655 13 C 3.608948 2.433212 1.453655 4.892253 12.323701 14 C 4.483191 2.890335 2.442518 3.774900 11.368314 15 C 4.964561 3.795850 3.315035 3.604268 10.971829 16 C 5.587177 4.289722 4.231779 4.024589 11.128642 17 C 6.168121 5.235828 5.155981 4.838953 11.391373 18 C 6.431860 5.899120 5.522090 5.126811 11.275051 19 C 5.688328 5.399718 4.754691 5.073160 11.463779 20 C 4.802529 4.315965 3.553866 4.522294 11.463131 21 C 5.792966 4.353253 3.768778 2.409295 9.945578 22 C 7.090661 5.402204 5.044669 1.299105 8.870256 23 C 9.187265 7.247412 7.169117 2.303202 7.766191 24 C 9.310068 7.570345 7.251762 1.377653 6.860294 25 C 10.641121 8.983552 8.579173 2.458622 5.385850 26 C 11.817305 10.044952 9.752068 3.743089 4.826389 27 C 13.052228 11.344986 10.983857 4.878467 3.505831 28 C 13.232856 11.694424 11.182827 5.072183 2.591205 29 C 12.202504 10.805751 10.184522 4.219951 3.506281 30 C 10.875391 9.433788 8.845819 2.835799 4.827456 31 C 14.591871 13.098999 12.550740 6.472170 1.157525 32 H 2.150521 2.099984 3.132929 8.589193 16.196249 33 H 2.149191 3.226975 2.128950 7.345690 14.520841 34 H 5.902461 4.280867 4.497685 4.101682 11.203276 35 H 7.463900 6.980613 6.605405 5.586077 11.055820 36 H 6.046468 4.896409 4.044285 2.566758 9.704603 37 H 10.040483 8.017379 8.055472 3.346273 7.734409 38 H 11.857231 9.960721 9.809706 4.102906 5.626905 39 H 13.960140 12.182617 11.890704 5.843229 3.488310 40 H 12.521687 11.278935 10.552403 4.848549 3.489127 41 H 10.100612 8.806546 8.111307 2.457408 5.644117 42 H 3.934461 3.309119 2.068723 4.954279 12.123427 43 H 4.151326 2.778074 2.083241 5.079178 12.380160 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070877 3.611975 1.516217 0.000000 15 C 4.720408 4.144183 2.695963 1.568031 0.000000 16 C 5.116109 5.057266 3.898161 2.589646 1.478376 17 C 5.834073 5.739304 4.984110 3.819858 2.449500 18 C 6.396777 5.871438 5.300929 4.368288 2.816580 19 C 5.874119 4.961418 4.502990 3.884632 2.437680 20 C 4.942283 3.921698 3.176063 2.672464 1.468742 21 C 5.500244 4.800076 2.594257 1.467357 1.580394 22 C 6.622995 6.176978 3.871093 2.617111 2.687368 23 C 8.502926 8.397724 6.064538 4.789385 4.902353 24 C 8.808754 8.382771 6.024628 4.833283 4.740769 25 C 10.211153 9.655179 7.301405 6.185112 5.972661 26 C 11.292217 10.882418 8.499439 7.339253 7.181324 27 C 12.584874 12.072709 9.697354 8.585148 8.354894 28 C 12.902895 12.175623 9.859318 8.844170 8.507563 29 C 11.977554 11.100230 8.855142 7.920849 7.522625 30 C 10.613629 9.797182 7.528483 6.552867 6.197495 31 C 14.299351 13.510931 11.215773 10.236603 9.862950 32 H 1.080589 3.137197 4.464567 4.892093 5.500275 33 H 3.150964 1.079889 2.879938 4.054629 4.431493 34 H 5.195462 5.483869 4.174846 2.766725 2.218490 35 H 7.452617 6.918504 6.345357 5.378028 3.813727 36 H 5.973166 4.902594 2.750843 2.174910 2.208851 37 H 9.268209 9.315230 7.001958 5.728535 5.882084 38 H 11.217597 11.003684 8.618667 7.404148 7.349967 39 H 13.432579 13.013953 10.621398 9.482138 9.287113 40 H 12.407870 11.373674 9.223777 8.393309 7.924253 41 H 9.942427 8.981328 6.797552 5.919196 5.502550 42 H 4.148714 2.668300 1.085132 2.174787 2.907820 43 H 3.892976 3.180753 1.092709 2.117049 3.557993 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411875 1.446119 0.000000 19 C 2.772645 2.378497 1.349031 0.000000 20 C 2.436817 2.723920 2.345356 1.333469 0.000000 21 C 2.638989 3.743042 4.083681 3.662327 2.647693 22 C 3.118499 4.179507 4.711691 4.634078 3.879971 23 C 4.785097 5.670694 6.420055 6.697621 6.157698 24 C 4.861928 5.630231 6.080734 6.236839 5.774343 25 C 6.107137 6.701667 6.966641 7.141392 6.828165 26 C 7.154773 7.721327 8.096255 8.395768 8.118043 27 C 8.359754 8.825040 9.067450 9.361521 9.174363 28 C 8.657920 9.038344 9.058871 9.245259 9.130361 29 C 7.822429 8.191539 8.070657 8.128187 8.011261 30 C 6.521049 6.991224 6.966847 7.000829 6.782283 31 C 10.017384 10.326112 10.263314 10.451520 10.405922 32 H 5.663513 6.312454 7.000414 6.629539 5.798390 33 H 5.513536 6.102881 5.985981 4.898895 3.914082 34 H 1.081342 2.108008 3.394879 3.853821 3.427203 35 H 3.307634 2.181819 1.088659 2.160209 3.324107 36 H 3.477834 4.397222 4.403827 3.725961 2.718607 37 H 5.620952 6.456391 7.292888 7.671623 7.171155 38 H 7.189818 7.816938 8.373364 8.753894 8.426069 39 H 9.206811 9.664271 9.977389 10.338803 10.161087 40 H 8.326544 8.617587 8.320070 8.282507 8.231967 41 H 5.995570 6.455180 6.287913 6.172301 5.937220 42 H 4.304685 5.236434 5.258286 4.251751 2.951550 43 H 4.680521 5.870298 6.284344 5.535453 4.205972 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365237 0.000000 25 C 4.864294 3.588323 2.539040 1.474582 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975516 4.405987 3.776835 2.419854 28 C 7.447346 6.306965 5.211362 4.269107 2.794645 29 C 6.478542 5.512641 4.953626 3.762260 2.420059 30 C 5.120045 4.128593 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331456 7.342474 9.050907 9.478809 10.911659 33 H 5.010650 6.458457 8.786979 8.609232 9.786004 34 H 2.952324 3.073053 4.321927 4.696871 6.031560 35 H 4.930419 5.374507 6.848314 6.426020 7.132733 36 H 1.084757 2.125580 4.475313 3.907886 4.939800 37 H 4.931710 3.482991 1.079534 2.208833 2.944551 38 H 6.307000 4.852666 2.724079 2.737087 2.160564 39 H 8.228585 6.869495 5.064266 4.650159 3.401998 40 H 6.932080 6.144224 5.894670 4.629253 3.402385 41 H 4.457906 3.726151 4.039143 2.673908 2.143538 42 H 2.759940 4.148494 6.475199 6.207032 7.351443 43 H 3.058116 4.073786 6.035792 6.087846 7.361708 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421107 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384277 0.000000 31 C 3.716904 2.452468 1.433680 2.452534 3.717610 32 H 11.926120 13.247655 13.643676 12.776297 11.401880 33 H 11.074101 12.194446 12.175024 11.023308 9.775563 34 H 6.936845 8.213824 8.682473 7.986658 6.666533 35 H 8.197716 9.056142 8.980462 8.024424 7.046594 36 H 6.270713 7.329770 7.304834 6.205636 4.916476 37 H 2.911657 4.247231 5.289110 5.314834 4.316034 38 H 1.083652 2.128535 3.381991 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387021 3.865792 3.390328 2.143747 1.082517 42 H 8.631945 9.740297 9.747638 8.640812 7.374779 43 H 8.487838 9.693713 9.917509 8.980626 7.666725 31 32 33 34 35 31 C 0.000000 32 H 15.054343 0.000000 33 H 13.461814 4.166409 0.000000 34 H 10.072758 5.610050 6.085720 0.000000 35 H 10.099250 8.022390 6.978591 4.187792 0.000000 36 H 8.618905 6.900813 4.882186 3.961367 5.185171 37 H 6.628383 9.737057 9.759609 5.032180 7.665994 38 H 4.579107 11.772856 11.295702 6.812272 8.525503 39 H 2.673611 14.052488 13.176717 8.981278 9.941012 40 H 2.673770 13.255151 11.196334 8.609983 8.218375 41 H 4.593538 10.782902 8.885320 6.287662 6.417552 42 H 11.050177 5.198669 2.576495 4.789661 6.249072 43 H 11.272960 4.796782 3.545910 4.768872 7.314011 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634078 2.243046 0.000000 39 H 8.333346 4.693584 2.450806 0.000000 40 H 6.514235 6.336645 4.950920 4.297964 0.000000 41 H 4.097757 4.789958 4.289936 4.949507 2.475359 42 H 2.495235 7.476680 8.882301 10.717228 8.887310 43 H 3.194524 6.906373 8.551604 10.578291 9.394823 41 42 43 41 H 0.000000 42 H 6.536284 0.000000 43 H 7.010366 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202180 0.0637650 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4143136446 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000003 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 255. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3426 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1930 31. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001052 0.000000078 -0.000000518 2 9 0.000000699 0.000001991 -0.000000438 3 9 0.000001363 -0.000000193 0.000000650 4 8 -0.000000519 -0.000000040 -0.000000313 5 1 -0.000000412 0.000000091 -0.000000178 6 7 0.000000830 -0.000000134 0.000000452 7 7 0.000000072 -0.000000025 0.000000048 8 7 0.000000379 -0.000000366 0.000000490 9 7 -0.000000254 -0.000000164 0.000000017 10 7 -0.000000881 -0.000000140 0.000000820 11 6 0.000000442 0.000000037 0.000000063 12 6 0.000000860 -0.000000476 0.000000461 13 6 0.000000409 -0.000000649 0.000000369 14 6 -0.000000080 -0.000000148 0.000000287 15 6 0.000000680 0.000000301 -0.000000515 16 6 0.000000407 0.000000901 -0.000000155 17 6 0.000000584 0.000001362 -0.000000183 18 6 0.000001315 0.000001109 0.000000157 19 6 0.000001667 0.000001074 0.000000432 20 6 0.000000958 -0.000000023 0.000000533 21 6 0.000000193 -0.000000255 0.000000560 22 6 -0.000000249 -0.000000135 -0.000000162 23 6 -0.000001149 -0.000000070 -0.000000548 24 6 -0.000000746 -0.000000106 -0.000000361 25 6 -0.000000736 -0.000000279 -0.000000241 26 6 -0.000001230 -0.000000225 -0.000000411 27 6 -0.000001152 -0.000000340 -0.000000463 28 6 -0.000000624 -0.000000330 -0.000000182 29 6 -0.000000216 -0.000000467 -0.000000001 30 6 -0.000000215 -0.000000205 0.000000147 31 6 -0.000000472 -0.000001005 -0.000001072 32 1 0.000000192 0.000000331 0.000000001 33 1 0.000001232 -0.000000662 0.000000891 34 1 -0.000000071 0.000000978 -0.000000461 35 1 0.000001487 0.000001574 0.000000093 36 1 0.000000274 -0.000000528 0.000000374 37 1 -0.000001542 0.000000186 -0.000000810 38 1 -0.000001541 0.000000081 -0.000000720 39 1 -0.000001513 -0.000000151 -0.000000689 40 1 0.000000143 -0.000000657 0.000000306 41 1 0.000000077 -0.000000515 0.000000286 42 1 0.000000590 -0.000000858 0.000000628 43 1 -0.000000202 -0.000000947 0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001991 RMS 0.000000671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001024 RMS 0.000000096 Search for a local minimum. Step number 116 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 28 116 DE= 1.27D-11 DEPred=-1.09D-11 R=-1.16D+00 Trust test=-1.16D+00 RLast= 9.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00048 0.00101 0.00189 0.00369 0.00588 Eigenvalues --- 0.01101 0.01455 0.01544 0.01604 0.01817 Eigenvalues --- 0.01847 0.01889 0.01980 0.02021 0.02100 Eigenvalues --- 0.02120 0.02145 0.02171 0.02186 0.02211 Eigenvalues --- 0.02218 0.02235 0.02255 0.02319 0.02437 Eigenvalues --- 0.02461 0.02530 0.02579 0.02639 0.02752 Eigenvalues --- 0.02796 0.03643 0.04085 0.05233 0.05614 Eigenvalues --- 0.05735 0.05901 0.06543 0.06705 0.07585 Eigenvalues --- 0.07774 0.08615 0.09168 0.10249 0.12502 Eigenvalues --- 0.13162 0.14291 0.15491 0.15891 0.15946 Eigenvalues --- 0.15998 0.16006 0.16009 0.16031 0.16120 Eigenvalues --- 0.16580 0.17673 0.19688 0.20353 0.21396 Eigenvalues --- 0.22002 0.22250 0.22885 0.23078 0.23987 Eigenvalues --- 0.24154 0.24309 0.24465 0.24599 0.24985 Eigenvalues --- 0.25163 0.25874 0.26175 0.27330 0.28304 Eigenvalues --- 0.29272 0.29752 0.30898 0.31873 0.32233 Eigenvalues --- 0.33124 0.33930 0.34455 0.35034 0.35142 Eigenvalues --- 0.35315 0.35370 0.35414 0.35476 0.35521 Eigenvalues --- 0.35568 0.35617 0.35799 0.35919 0.36006 Eigenvalues --- 0.36024 0.36195 0.36714 0.40592 0.42300 Eigenvalues --- 0.42753 0.43500 0.44154 0.46050 0.46512 Eigenvalues --- 0.46938 0.48213 0.48295 0.49566 0.49831 Eigenvalues --- 0.51238 0.51579 0.52051 0.52932 0.53313 Eigenvalues --- 0.54458 0.56471 0.56914 0.59074 0.60622 Eigenvalues --- 0.64899 0.67496 1.36251 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-8.43048950D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25193 0.54524 0.20283 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001812 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 -0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 -0.00000 -0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 0.00000 -0.00000 0.00000 0.00000 2.55793 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 0.00000 0.00000 -0.00000 0.00000 2.60609 R7 2.55824 -0.00000 -0.00000 0.00000 0.00000 2.55824 R8 2.49691 0.00000 -0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 -0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 -0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 0.00000 0.00000 -0.00000 0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 0.00000 -0.00000 0.00000 -0.00000 2.60339 R15 2.18741 0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05060 -0.00000 0.00000 -0.00000 0.00000 2.05060 R20 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96315 -0.00000 -0.00000 -0.00000 -0.00000 2.96314 R22 2.77290 0.00000 0.00000 -0.00000 0.00000 2.77290 R23 2.79373 -0.00000 0.00000 -0.00000 0.00000 2.79373 R24 2.77552 -0.00000 -0.00000 -0.00000 -0.00000 2.77552 R25 2.98651 0.00000 0.00000 0.00000 0.00000 2.98652 R26 2.54025 0.00000 0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 -0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 0.00000 0.00000 -0.00000 0.00000 2.05727 R31 2.51989 0.00000 0.00000 0.00000 0.00000 2.51989 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64456 0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 -0.00000 -0.00000 0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 -0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 0.00000 0.00000 -0.00000 0.00000 2.64280 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 0.00000 0.00000 -0.00000 0.00000 2.64082 R44 2.70926 -0.00000 0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 -0.00000 -0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.86980 -0.00000 -0.00000 0.00000 -0.00000 1.86980 A3 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-0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.280313D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733267 5.276111 7.319212 2 9 0 -1.124134 7.878252 3.771826 3 9 0 3.834224 9.718507 3.961277 4 8 0 3.139183 5.677385 4.877624 5 1 0 3.376295 5.429703 3.957926 6 7 0 5.318367 7.406733 0.969488 7 7 0 4.494914 6.002098 2.518939 8 7 0 4.996977 7.113154 3.110072 9 7 0 2.017023 7.547527 8.471827 10 7 0 -0.448334 9.374280 15.437620 11 6 0 4.707980 6.228377 1.237035 12 6 0 5.478141 7.936535 2.169333 13 6 0 4.934104 7.260036 4.554921 14 6 0 3.530500 6.987244 5.059299 15 6 0 2.380842 8.044483 4.920571 16 6 0 1.044650 7.520199 4.566574 17 6 0 0.090931 8.347716 4.105461 18 6 0 0.283512 9.778239 4.193649 19 6 0 1.558970 10.217521 4.182526 20 6 0 2.589606 9.395832 4.384404 21 6 0 3.039703 7.615085 6.291399 22 6 0 2.290621 6.927852 7.363305 23 6 0 1.090234 5.482058 8.895667 24 6 0 1.333301 6.743646 9.357391 25 6 0 0.942631 7.293549 10.668642 26 6 0 0.246451 6.522516 11.606335 27 6 0 -0.113423 7.052224 12.832482 28 6 0 0.221010 8.374228 13.142795 29 6 0 0.916199 9.154753 12.215220 30 6 0 1.270945 8.614285 10.991182 31 6 0 -0.149430 8.927602 14.412437 32 1 0 4.413031 5.519296 0.476849 33 1 0 5.925045 8.892381 2.399108 34 1 0 0.837733 6.466632 4.694960 35 1 0 -0.579353 10.398473 4.430188 36 1 0 3.646774 8.420253 6.691232 37 1 0 0.580731 4.667187 9.387382 38 1 0 -0.020584 5.496317 11.382932 39 1 0 -0.652531 6.446827 13.551715 40 1 0 1.175224 10.179283 12.456004 41 1 0 1.809379 9.212507 10.267261 42 1 0 5.278835 8.256615 4.810858 43 1 0 5.595456 6.522498 5.016074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245935 0.000000 3 F 5.951860 5.292235 0.000000 4 O 2.845870 4.923665 4.201600 0.000000 5 H 3.744513 5.126782 4.313184 0.981536 0.000000 6 N 7.596809 7.041396 4.061747 4.797188 4.075666 7 N 5.585372 6.055030 4.040860 2.739861 1.910400 8 N 5.634127 6.204135 2.977316 2.938889 2.485855 9 N 2.562883 5.662707 5.325451 4.204161 5.167988 10 N 9.352161 11.780728 12.254192 11.749503 12.726777 11 C 6.837295 6.569689 4.512865 4.002324 3.132812 12 C 6.900956 6.794219 3.014788 4.231940 3.728408 13 C 4.671469 6.139843 2.757939 2.414676 2.476548 14 C 3.356372 4.910917 2.959341 1.379081 1.913828 15 C 3.719774 3.692168 2.415558 2.485976 2.958832 16 C 3.617616 2.337402 3.602869 2.807096 3.190173 17 C 4.739222 1.344653 3.988998 4.125378 4.396611 18 C 5.669223 2.401948 3.558809 5.043776 5.341408 19 C 5.855487 3.583281 2.339818 4.857270 5.126044 20 C 5.130158 4.058346 1.353599 3.791061 4.065826 21 C 2.869491 4.873915 3.238073 2.400695 3.214698 22 C 1.743800 5.046041 4.663074 2.909009 3.875531 23 C 1.714968 6.074448 7.058696 4.514535 5.441517 24 C 2.543188 6.206840 6.649997 4.946356 5.920684 25 C 3.989215 7.223535 7.696133 6.400993 7.377693 26 C 4.705695 8.068213 9.029584 7.372768 8.335966 27 C 6.079554 9.154198 10.069322 8.703413 9.673079 28 C 6.767523 9.480003 9.958045 9.170701 10.148294 29 C 6.299394 8.779711 8.772700 8.418674 9.386745 30 C 4.984025 7.641809 7.563681 7.035004 8.002547 31 C 8.197059 10.736563 11.212572 10.596771 11.574232 32 H 7.352429 6.861614 5.487224 4.584157 3.633283 33 H 7.406473 7.252844 2.737588 4.923440 4.573421 34 H 3.017619 2.587232 4.482403 2.439867 2.839496 35 H 6.319277 2.661154 4.490200 6.026307 6.368584 36 H 3.733832 5.619454 3.028738 3.327183 4.060482 37 H 2.444679 6.689692 8.095905 5.282433 6.154316 38 H 4.431512 8.051109 9.368425 7.234359 8.165411 39 H 6.775448 9.895333 11.082028 9.497842 10.454988 40 H 7.123141 9.273442 8.913079 9.030840 9.981010 41 H 4.918536 7.250959 6.642399 6.581311 7.521472 42 H 5.267475 6.497751 2.223919 3.351864 3.512632 43 H 4.666308 6.967002 3.798553 2.601281 2.690456 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197791 6.630623 6.149570 0.000000 10 N 15.698820 14.237262 13.665011 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431814 12 C 1.321305 2.197955 1.339576 7.200839 14.602659 13 C 3.608948 2.433212 1.453655 4.892255 12.323709 14 C 4.483191 2.890335 2.442518 3.774900 11.368316 15 C 4.964558 3.795849 3.315032 3.604268 10.971824 16 C 5.587179 4.289728 4.231781 4.024581 11.128623 17 C 6.168134 5.235842 5.155990 4.838934 11.391333 18 C 6.431876 5.899135 5.522098 5.126786 11.275001 19 C 5.688340 5.399730 4.754697 5.073144 11.463746 20 C 4.802531 4.315969 3.553867 4.522290 11.463120 21 C 5.792966 4.353254 3.768779 2.409295 9.945578 22 C 7.090661 5.402204 5.044669 1.299105 8.870257 23 C 9.187264 7.247411 7.169116 2.303202 7.766191 24 C 9.310068 7.570345 7.251762 1.377653 6.860294 25 C 10.641121 8.983553 8.579174 2.458622 5.385850 26 C 11.817305 10.044951 9.752068 3.743089 4.826389 27 C 13.052228 11.344986 10.983858 4.878467 3.505831 28 C 13.232857 11.694425 11.182830 5.072183 2.591206 29 C 12.202506 10.805754 10.184527 4.219951 3.506280 30 C 10.875393 9.433790 8.845823 2.835799 4.827455 31 C 14.591872 13.099000 12.550744 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589193 16.196247 33 H 2.149191 3.226975 2.128950 7.345691 14.520847 34 H 5.902458 4.280868 4.497685 4.101680 11.203264 35 H 7.463917 6.980628 6.605413 5.586045 11.055754 36 H 6.046470 4.896411 4.044287 2.566760 9.704606 37 H 10.040481 8.017377 8.055471 3.346273 7.734409 38 H 11.857230 9.960718 9.809703 4.102906 5.626906 39 H 13.960139 12.182616 11.890704 5.843229 3.488311 40 H 12.521690 11.278939 10.552411 4.848549 3.489127 41 H 10.100614 8.806550 8.111314 2.457409 5.644116 42 H 3.934462 3.309119 2.068723 4.954282 12.123436 43 H 4.151326 2.778074 2.083241 5.079182 12.380172 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070877 3.611975 1.516218 0.000000 15 C 4.720407 4.144179 2.695960 1.568029 0.000000 16 C 5.116114 5.057266 3.898163 2.589647 1.478376 17 C 5.834090 5.739311 4.984113 3.819860 2.449499 18 C 6.396796 5.871447 5.300930 4.368287 2.816579 19 C 5.874134 4.961425 4.502991 3.884631 2.437680 20 C 4.942287 3.921698 3.176061 2.672463 1.468741 21 C 5.500245 4.800076 2.594257 1.467357 1.580396 22 C 6.622995 6.176978 3.871094 2.617111 2.687369 23 C 8.502925 8.397723 6.064538 4.789385 4.902355 24 C 8.808754 8.382772 6.024630 4.833283 4.740770 25 C 10.211153 9.655181 7.301408 6.185112 5.972661 26 C 11.292216 10.882418 8.499439 7.339253 7.181327 27 C 12.584873 12.072710 9.697357 8.585148 8.354895 28 C 12.902895 12.175626 9.859324 8.844171 8.507560 29 C 11.977555 11.100235 8.855151 7.920851 7.522619 30 C 10.613630 9.797186 7.528491 6.552868 6.197489 31 C 14.299352 13.510935 11.215780 10.236604 9.862946 32 H 1.080589 3.137197 4.464567 4.892094 5.500274 33 H 3.150964 1.079889 2.879938 4.054628 4.431487 34 H 5.195461 5.483866 4.174847 2.766726 2.218490 35 H 7.452638 6.918514 6.345356 5.378026 3.813725 36 H 5.973168 4.902596 2.750845 2.174911 2.208852 37 H 9.268207 9.315229 7.001958 5.728534 5.882086 38 H 11.217595 11.003683 8.618664 7.404147 7.349973 39 H 13.432577 13.013953 10.621398 9.482137 9.287115 40 H 12.407871 11.373680 9.223789 8.393311 7.924244 41 H 9.942429 8.981333 6.797564 5.919199 5.502540 42 H 4.148715 2.668300 1.085132 2.174787 2.907817 43 H 3.892975 3.180754 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743037 4.083672 3.662321 2.647692 22 C 3.118497 4.179497 4.711677 4.634069 3.879970 23 C 4.785096 5.670685 6.420042 6.697614 6.157697 24 C 4.861922 5.630213 6.080711 6.236824 5.774340 25 C 6.107128 6.701641 6.966609 7.141372 6.828160 26 C 7.154770 7.721311 8.096235 8.395756 8.118042 27 C 8.359747 8.825018 9.067422 9.361504 9.174360 28 C 8.657905 9.038308 9.058828 9.245231 9.130352 29 C 7.822407 8.191494 8.070603 8.128150 8.011248 30 C 6.521029 6.991183 6.966797 7.000795 6.782271 31 C 10.017366 10.326073 10.263267 10.451488 10.405912 32 H 5.663520 6.312474 7.000437 6.629557 5.798395 33 H 5.513533 6.102884 5.985985 4.898897 3.914079 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181819 1.088659 2.160210 3.324107 36 H 3.477832 4.397214 4.403813 3.725950 2.718604 37 H 5.620952 6.456383 7.292877 7.671617 7.171154 38 H 7.189823 7.816936 8.373357 8.753891 8.426072 39 H 9.206808 9.664255 9.977368 10.338790 10.161086 40 H 8.326516 8.617534 8.320005 8.282461 8.231950 41 H 5.995544 6.455130 6.287852 6.172257 5.937202 42 H 4.304684 5.236433 5.258282 4.251747 2.951547 43 H 4.680523 5.870301 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615456 2.219634 1.365237 0.000000 25 C 4.864294 3.588323 2.539039 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269106 2.794645 29 C 6.478542 5.512641 4.953626 3.762260 2.420059 30 C 5.120045 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331457 7.342474 9.050904 9.478808 10.911658 33 H 5.010650 6.458456 8.786978 8.609233 9.786006 34 H 2.952327 3.073055 4.321931 4.696870 6.031556 35 H 4.930408 5.374489 6.848296 6.425989 7.132692 36 H 1.084756 2.125580 4.475313 3.907886 4.939802 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064266 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457907 3.726151 4.039144 2.673909 2.143539 42 H 2.759941 4.148495 6.475200 6.207035 7.351448 43 H 3.058116 4.073786 6.035792 6.087849 7.361713 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452467 1.433680 2.452534 3.717609 32 H 11.926118 13.247653 13.643675 12.776296 11.401879 33 H 11.074102 12.194448 12.175028 11.023314 9.775568 34 H 6.936847 8.213822 8.682464 7.986643 6.666520 35 H 8.197688 9.056104 8.980404 8.024353 7.046529 36 H 6.270713 7.329770 7.304837 6.205641 4.916481 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631946 9.740300 9.747646 8.640823 7.374789 43 H 8.487838 9.693716 9.917518 8.980641 7.666739 31 32 33 34 35 31 C 0.000000 32 H 15.054342 0.000000 33 H 13.461819 4.166409 0.000000 34 H 10.072746 5.610050 6.085716 0.000000 35 H 10.099187 8.022416 6.978595 4.187793 0.000000 36 H 8.618908 6.900815 4.882187 3.961369 5.185154 37 H 6.628382 9.737054 9.759608 5.032185 7.665977 38 H 4.579107 11.772855 11.295700 6.812282 8.525491 39 H 2.673611 14.052486 13.176718 8.981280 9.940981 40 H 2.673770 13.255150 11.196342 8.609964 8.218291 41 H 4.593538 10.782902 8.885326 6.287643 6.417474 42 H 11.050186 5.198669 2.576495 4.789661 6.249067 43 H 11.272971 4.796781 3.545911 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634076 2.243046 0.000000 39 H 8.333346 4.693583 2.450806 0.000000 40 H 6.514241 6.336645 4.950920 4.297964 0.000000 41 H 4.097764 4.789958 4.289936 4.949507 2.475359 42 H 2.495237 7.476680 8.882299 10.717230 8.887324 43 H 3.194525 6.906373 8.551598 10.578291 9.394843 41 42 43 41 H 0.000000 42 H 6.536298 0.000000 43 H 7.010385 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202185 0.0637651 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4147582863 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000009 0.000007 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3053. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2328 1822. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2215 163. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001005 0.000000094 -0.000000527 2 9 0.000000591 0.000001899 -0.000000508 3 9 0.000001376 -0.000000089 0.000000692 4 8 -0.000000444 0.000000006 -0.000000212 5 1 -0.000000389 0.000000073 -0.000000212 6 7 0.000000904 -0.000000137 0.000000475 7 7 0.000000058 -0.000000098 0.000000066 8 7 0.000000420 -0.000000396 0.000000337 9 7 -0.000000264 -0.000000269 -0.000000031 10 7 -0.000000589 -0.000000645 -0.000000188 11 6 0.000000354 0.000000032 0.000000150 12 6 0.000000894 -0.000000420 0.000000630 13 6 0.000000248 -0.000000662 0.000000370 14 6 0.000000072 -0.000000241 0.000000109 15 6 0.000000453 0.000000324 0.000000203 16 6 0.000000339 0.000000891 -0.000000156 17 6 0.000000820 0.000001381 -0.000000180 18 6 0.000001359 0.000001302 0.000000070 19 6 0.000001475 0.000000666 0.000000368 20 6 0.000001078 0.000000359 0.000000436 21 6 0.000000094 -0.000000223 0.000000127 22 6 -0.000000330 -0.000000116 -0.000000092 23 6 -0.000001183 0.000000072 -0.000000558 24 6 -0.000000729 -0.000000113 -0.000000286 25 6 -0.000000736 -0.000000225 -0.000000257 26 6 -0.000001186 -0.000000105 -0.000000569 27 6 -0.000001221 -0.000000361 -0.000000531 28 6 -0.000000643 -0.000000454 -0.000000244 29 6 -0.000000100 -0.000000447 -0.000000002 30 6 -0.000000228 -0.000000469 0.000000022 31 6 -0.000000781 -0.000000330 0.000000243 32 1 0.000000198 0.000000322 -0.000000038 33 1 0.000001244 -0.000000658 0.000000847 34 1 -0.000000101 0.000000963 -0.000000416 35 1 0.000001515 0.000001586 0.000000072 36 1 0.000000369 -0.000000563 0.000000389 37 1 -0.000001577 0.000000164 -0.000000815 38 1 -0.000001594 0.000000048 -0.000000756 39 1 -0.000001560 -0.000000126 -0.000000652 40 1 0.000000189 -0.000000653 0.000000373 41 1 0.000000132 -0.000000509 0.000000278 42 1 0.000000605 -0.000000852 0.000000628 43 1 -0.000000128 -0.000001021 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001899 RMS 0.000000657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000055 Search for a local minimum. Step number 117 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 28 108 117 DE= -4.23D-11 DEPred=-2.28D-11 R= 1.85D+00 Trust test= 1.85D+00 RLast= 6.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00059 0.00143 0.00204 0.00498 0.00695 Eigenvalues --- 0.01031 0.01468 0.01543 0.01598 0.01826 Eigenvalues --- 0.01858 0.01979 0.01983 0.02022 0.02100 Eigenvalues --- 0.02121 0.02148 0.02171 0.02176 0.02211 Eigenvalues --- 0.02222 0.02235 0.02262 0.02327 0.02412 Eigenvalues --- 0.02463 0.02533 0.02586 0.02653 0.02802 Eigenvalues --- 0.02827 0.03570 0.04229 0.05222 0.05619 Eigenvalues --- 0.05707 0.05882 0.06561 0.06698 0.07552 Eigenvalues --- 0.07784 0.08546 0.09119 0.10241 0.12452 Eigenvalues --- 0.13008 0.14390 0.15479 0.15891 0.15945 Eigenvalues --- 0.15987 0.16000 0.16008 0.16025 0.16118 Eigenvalues --- 0.16626 0.17680 0.19684 0.20329 0.21394 Eigenvalues --- 0.21999 0.22339 0.22910 0.22998 0.23941 Eigenvalues --- 0.24124 0.24315 0.24419 0.24673 0.24984 Eigenvalues --- 0.25155 0.25832 0.26109 0.27252 0.28233 Eigenvalues --- 0.29081 0.29806 0.30849 0.31903 0.32360 Eigenvalues --- 0.33139 0.33926 0.34414 0.35038 0.35129 Eigenvalues --- 0.35316 0.35373 0.35421 0.35475 0.35507 Eigenvalues --- 0.35583 0.35602 0.35790 0.35904 0.35984 Eigenvalues --- 0.36006 0.36190 0.36710 0.40559 0.42287 Eigenvalues --- 0.42622 0.42774 0.44643 0.46053 0.46437 Eigenvalues --- 0.46944 0.48200 0.48254 0.49375 0.49700 Eigenvalues --- 0.51183 0.51460 0.52055 0.53092 0.53507 Eigenvalues --- 0.54508 0.56437 0.56921 0.59060 0.60490 Eigenvalues --- 0.64918 0.67513 1.32347 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-8.85379571D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45589 0.54411 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 3.29530 -0.00000 -0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 0.00000 0.00000 -0.00000 0.00000 2.54103 R4 2.55793 0.00000 -0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 -0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 -0.00000 -0.00000 0.00000 0.00000 2.60609 R7 2.55824 0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 0.00000 0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 0.00000 0.00000 2.49263 R11 2.53143 -0.00000 -0.00000 0.00000 0.00000 2.53143 R12 2.74701 0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45495 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0.00000 0.00000 2.51989 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 0.00000 0.00000 2.57993 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64456 -0.00000 -0.00000 0.00000 0.00000 2.64456 R38 2.64303 -0.00000 -0.00000 0.00000 0.00000 2.64303 R39 2.61407 0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 0.00000 -0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 -0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 0.00000 0.00000 2.70926 R45 2.61590 0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 -0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 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-0.00026 -0.00000 -0.00000 0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.824499D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733265 5.276115 7.319212 2 9 0 -1.124136 7.878235 3.771815 3 9 0 3.834216 9.718508 3.961273 4 8 0 3.139188 5.677386 4.877629 5 1 0 3.376300 5.429704 3.957931 6 7 0 5.318372 7.406734 0.969491 7 7 0 4.494917 6.002102 2.518943 8 7 0 4.996979 7.113159 3.110076 9 7 0 2.017021 7.547531 8.471827 10 7 0 -0.448321 9.374275 15.437628 11 6 0 4.707985 6.228379 1.237039 12 6 0 5.478143 7.936539 2.169336 13 6 0 4.934103 7.260044 4.554924 14 6 0 3.530500 6.987247 5.059301 15 6 0 2.380838 8.044480 4.920566 16 6 0 1.044648 7.520192 4.566568 17 6 0 0.090927 8.347704 4.105452 18 6 0 0.283503 9.778227 4.193637 19 6 0 1.558959 10.217515 4.182516 20 6 0 2.589598 9.395829 4.384397 21 6 0 3.039698 7.615090 6.291398 22 6 0 2.290618 6.927856 7.363304 23 6 0 1.090233 5.482061 8.895668 24 6 0 1.333300 6.743649 9.357392 25 6 0 0.942632 7.293551 10.668643 26 6 0 0.246430 6.522524 11.606326 27 6 0 -0.113441 7.052231 12.832475 28 6 0 0.221016 8.374226 13.142799 29 6 0 0.916227 9.154744 12.215235 30 6 0 1.270969 8.614278 10.991195 31 6 0 -0.149420 8.927598 14.412444 32 1 0 4.413037 5.519297 0.476854 33 1 0 5.925047 8.892385 2.399109 34 1 0 0.837735 6.466624 4.694956 35 1 0 -0.579366 10.398459 4.430171 36 1 0 3.646763 8.420263 6.691229 37 1 0 0.580734 4.667188 9.387384 38 1 0 -0.020626 5.496334 11.382913 39 1 0 -0.652566 6.446840 13.551700 40 1 0 1.175270 10.179267 12.456027 41 1 0 1.809419 9.212495 10.267281 42 1 0 5.278831 8.256624 4.810859 43 1 0 5.595458 6.522509 5.016080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245931 0.000000 3 F 5.951858 5.292235 0.000000 4 O 2.845869 4.923666 4.201599 0.000000 5 H 3.744512 5.126779 4.313182 0.981536 0.000000 6 N 7.596808 7.041395 4.061746 4.797190 4.075668 7 N 5.585371 6.055025 4.040857 2.739862 1.910401 8 N 5.634128 6.204134 2.977314 2.938890 2.485856 9 N 2.562883 5.662715 5.325452 4.204160 5.167987 10 N 9.352161 11.780749 12.254197 11.749502 12.726775 11 C 6.837295 6.569684 4.512863 4.002326 3.132813 12 C 6.900957 6.794220 3.014789 4.231942 3.728410 13 C 4.671470 6.139844 2.757938 2.414676 2.476549 14 C 3.356372 4.910918 2.959340 1.379081 1.913827 15 C 3.719772 3.692168 2.415558 2.485975 2.958829 16 C 3.617613 2.337403 3.602869 2.807096 3.190169 17 C 4.739218 1.344653 3.988997 4.125378 4.396608 18 C 5.669219 2.401948 3.558808 5.043776 5.341405 19 C 5.855483 3.583281 2.339818 4.857270 5.126042 20 C 5.130155 4.058345 1.353599 3.791061 4.065824 21 C 2.869491 4.873915 3.238072 2.400695 3.214698 22 C 1.743800 5.046044 4.663073 2.909008 3.875530 23 C 1.714969 6.074451 7.058696 4.514533 5.441516 24 C 2.543188 6.206847 6.649998 4.946355 5.920682 25 C 3.989215 7.223546 7.696135 6.400992 7.377691 26 C 4.705695 8.068207 9.029583 7.372766 8.335964 27 C 6.079554 9.154198 10.069322 8.703411 9.673077 28 C 6.767523 9.480021 9.958049 9.170699 10.148292 29 C 6.299394 8.779744 8.772706 8.418672 9.386744 30 C 4.984025 7.641841 7.563687 7.035002 8.002545 31 C 8.197058 10.736583 11.212576 10.596769 11.574230 32 H 7.352428 6.861607 5.487221 4.584158 3.633284 33 H 7.406475 7.252847 2.737592 4.923442 4.573423 34 H 3.017616 2.587232 4.482403 2.439867 2.839493 35 H 6.319274 2.661153 4.490200 6.026308 6.368581 36 H 3.733833 5.619453 3.028736 3.327183 4.060482 37 H 2.444679 6.689695 8.095904 5.282432 6.154314 38 H 4.431511 8.051087 9.368421 7.234357 8.165409 39 H 6.775448 9.895323 11.082027 9.497840 10.454986 40 H 7.123141 9.273487 8.913088 9.030838 9.981008 41 H 4.918536 7.251005 6.642409 6.581309 7.521471 42 H 5.267477 6.497751 2.223919 3.351864 3.512632 43 H 4.666310 6.967002 3.798553 2.601280 2.690458 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197792 6.630622 6.149569 0.000000 10 N 15.698820 14.237261 13.665010 7.611655 0.000000 11 C 1.353763 1.319044 2.091559 7.830939 15.431814 12 C 1.321305 2.197955 1.339577 7.200839 14.602659 13 C 3.608948 2.433212 1.453656 4.892254 12.323706 14 C 4.483191 2.890335 2.442518 3.774900 11.368315 15 C 4.964557 3.795845 3.315031 3.604272 10.971831 16 C 5.587177 4.289723 4.231780 4.024587 11.128636 17 C 6.168132 5.235837 5.155988 4.838940 11.391350 18 C 6.431874 5.899130 5.522096 5.126792 11.275020 19 C 5.688339 5.399726 4.754696 5.073147 11.463759 20 C 4.802530 4.315965 3.553866 4.522292 11.463129 21 C 5.792967 4.353253 3.768779 2.409295 9.945579 22 C 7.090661 5.402203 5.044669 1.299105 8.870257 23 C 9.187264 7.247410 7.169116 2.303203 7.766191 24 C 9.310068 7.570344 7.251761 1.377653 6.860294 25 C 10.641122 8.983551 8.579173 2.458622 5.385850 26 C 11.817305 10.044951 9.752069 3.743089 4.826389 27 C 13.052228 11.344985 10.983858 4.878467 3.505832 28 C 13.232858 11.694424 11.182829 5.072183 2.591206 29 C 12.202507 10.805752 10.184524 4.219951 3.506280 30 C 10.875393 9.433788 8.845821 2.835799 4.827455 31 C 14.591873 13.098999 12.550742 6.472170 1.157525 32 H 2.150521 2.099984 3.132929 8.589192 16.196248 33 H 2.149191 3.226975 2.128950 7.345693 14.520848 34 H 5.902457 4.280864 4.497684 4.101686 11.203276 35 H 7.463915 6.980623 6.605412 5.586053 11.055778 36 H 6.046471 4.896411 4.044288 2.566758 9.704605 37 H 10.040481 8.017376 8.055470 3.346273 7.734408 38 H 11.857229 9.960718 9.809705 4.102906 5.626906 39 H 13.960139 12.182615 11.890705 5.843229 3.488311 40 H 12.521691 11.278937 10.552407 4.848550 3.489127 41 H 10.100615 8.806547 8.111309 2.457409 5.644116 42 H 3.934461 3.309119 2.068723 4.954281 12.123433 43 H 4.151327 2.778076 2.083242 5.079180 12.380166 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481928 2.538632 0.000000 14 C 4.070877 3.611976 1.516218 0.000000 15 C 4.720404 4.144179 2.695960 1.568028 0.000000 16 C 5.116110 5.057266 3.898163 2.589648 1.478376 17 C 5.834085 5.739312 4.984113 3.819860 2.449499 18 C 6.396791 5.871448 5.300930 4.368287 2.816579 19 C 5.874130 4.961426 4.502991 3.884631 2.437680 20 C 4.942284 3.921699 3.176061 2.672463 1.468741 21 C 5.500245 4.800077 2.594258 1.467357 1.580396 22 C 6.622995 6.176979 3.871094 2.617110 2.687370 23 C 8.502924 8.397724 6.064538 4.789384 4.902356 24 C 8.808753 8.382772 6.024629 4.833282 4.740772 25 C 10.211153 9.655181 7.301406 6.185112 5.972665 26 C 11.292215 10.882420 8.499441 7.339252 7.181326 27 C 12.584872 12.072711 9.697357 8.585148 8.354896 28 C 12.902895 12.175626 9.859321 8.844170 8.507566 29 C 11.977555 11.100234 8.855145 7.920850 7.522630 30 C 10.613630 9.797185 7.528485 6.552867 6.197500 31 C 14.299352 13.510935 11.215777 10.236604 9.862953 32 H 1.080589 3.137197 4.464568 4.892093 5.500270 33 H 3.150964 1.079889 2.879938 4.054630 4.431490 34 H 5.195458 5.483867 4.174848 2.766727 2.218490 35 H 7.452633 6.918514 6.345357 5.378026 3.813726 36 H 5.973168 4.902597 2.750846 2.174911 2.208852 37 H 9.268206 9.315230 7.001957 5.728534 5.882087 38 H 11.217594 11.003684 8.618669 7.404147 7.349966 39 H 13.432576 13.013955 10.621401 9.482137 9.287113 40 H 12.407872 11.373679 9.223781 8.393310 7.924259 41 H 9.942430 8.981332 6.797554 5.919198 5.502558 42 H 4.148715 2.668300 1.085132 2.174787 2.907818 43 H 3.892977 3.180754 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638990 3.743037 4.083671 3.662320 2.647692 22 C 3.118499 4.179499 4.711679 4.634069 3.879970 23 C 4.785098 5.670687 6.420043 6.697614 6.157698 24 C 4.861927 5.630218 6.080716 6.236827 5.774342 25 C 6.107135 6.701651 6.966619 7.141378 6.828164 26 C 7.154767 7.721307 8.096230 8.395752 8.118040 27 C 8.359747 8.825018 9.067422 9.361503 9.174360 28 C 8.657915 9.038323 9.058843 9.245241 9.130359 29 C 7.822427 8.191521 8.070632 8.128171 8.011261 30 C 6.521049 6.991210 6.966825 7.000815 6.782284 31 C 10.017378 10.326090 10.263284 10.451501 10.405920 32 H 5.663514 6.312468 7.000430 6.629552 5.798391 33 H 5.513536 6.102887 5.985989 4.898901 3.914083 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307635 2.181818 1.088659 2.160210 3.324108 36 H 3.477832 4.397212 4.403811 3.725947 2.718603 37 H 5.620954 6.456386 7.292879 7.671617 7.171155 38 H 7.189810 7.816917 8.373338 8.753877 8.426064 39 H 9.206803 9.664247 9.977360 10.338783 10.161083 40 H 8.326543 8.617571 8.320046 8.282492 8.231968 41 H 5.995573 6.455170 6.287895 6.172290 5.937223 42 H 4.304685 5.236433 5.258283 4.251747 2.951547 43 H 4.680523 5.870301 6.284343 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615456 2.219634 1.365238 0.000000 25 C 4.864293 3.588323 2.539039 1.474583 0.000000 26 C 6.102828 4.727180 3.023613 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269106 2.794645 29 C 6.478542 5.512641 4.953625 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484442 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331456 7.342473 9.050904 9.478807 10.911658 33 H 5.010652 6.458458 8.786980 8.609234 9.786007 34 H 2.952328 3.073058 4.321933 4.696875 6.031563 35 H 4.930408 5.374491 6.848298 6.425996 7.132704 36 H 1.084756 2.125580 4.475313 3.907886 4.939801 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852665 2.724077 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457907 3.726152 4.039144 2.673909 2.143539 42 H 2.759942 4.148496 6.475200 6.207034 7.351447 43 H 3.058117 4.073786 6.035792 6.087847 7.361710 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406282 1.398512 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409046 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717609 32 H 11.926116 13.247651 13.643675 12.776297 11.401880 33 H 11.074104 12.194450 12.175030 11.023314 9.775568 34 H 6.936845 8.213823 8.682474 7.986661 6.666538 35 H 8.197683 9.056105 8.980424 8.024390 7.046564 36 H 6.270714 7.329771 7.304836 6.205637 4.916477 37 H 2.911655 4.247229 5.289109 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631949 9.740301 9.747643 8.640817 7.374783 43 H 8.487841 9.693717 9.917512 8.980629 7.666726 31 32 33 34 35 31 C 0.000000 32 H 15.054342 0.000000 33 H 13.461820 4.166409 0.000000 34 H 10.072757 5.610045 6.085718 0.000000 35 H 10.099210 8.022408 6.978600 4.187793 0.000000 36 H 8.618907 6.900815 4.882189 3.961370 5.185152 37 H 6.628382 9.737053 9.759609 5.032187 7.665981 38 H 4.579107 11.772851 11.295704 6.812270 8.525470 39 H 2.673611 14.052483 13.176721 8.981275 9.940972 40 H 2.673770 13.255152 11.196341 8.609987 8.218343 41 H 4.593538 10.782904 8.885325 6.287670 6.417527 42 H 11.050183 5.198669 2.576495 4.789662 6.249067 43 H 11.272964 4.796783 3.545910 4.768875 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634079 2.243045 0.000000 39 H 8.333348 4.693582 2.450806 0.000000 40 H 6.514236 6.336645 4.950920 4.297965 0.000000 41 H 4.097757 4.789958 4.289936 4.949507 2.475359 42 H 2.495238 7.476680 8.882305 10.717233 8.887315 43 H 3.194527 6.906372 8.551608 10.578296 9.394826 41 42 43 41 H 0.000000 42 H 6.536287 0.000000 43 H 7.010366 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202183 0.0637650 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4146256691 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2511 1740. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2725 1297. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001020 -0.000000020 -0.000000427 2 9 0.000000636 0.000001890 -0.000000468 3 9 0.000001334 -0.000000076 0.000000678 4 8 -0.000000343 0.000000019 -0.000000408 5 1 -0.000000397 0.000000030 -0.000000094 6 7 0.000000990 0.000000005 0.000000354 7 7 0.000000085 -0.000000078 0.000000080 8 7 0.000000461 -0.000000412 0.000000263 9 7 -0.000000283 -0.000000255 -0.000000040 10 7 -0.000000595 -0.000000674 -0.000000311 11 6 0.000000236 -0.000000116 0.000000394 12 6 0.000000858 -0.000000427 0.000000704 13 6 0.000000125 -0.000000637 0.000000307 14 6 -0.000000088 -0.000000223 0.000000094 15 6 0.000000613 0.000000386 0.000000264 16 6 0.000000274 0.000001058 -0.000000210 17 6 0.000000719 0.000001184 -0.000000214 18 6 0.000001380 0.000001422 0.000000136 19 6 0.000001524 0.000000697 0.000000347 20 6 0.000001042 0.000000344 0.000000416 21 6 0.000000213 -0.000000224 -0.000000028 22 6 -0.000000384 -0.000000095 -0.000000081 23 6 -0.000001114 0.000000168 -0.000000693 24 6 -0.000000751 -0.000000177 -0.000000204 25 6 -0.000000691 -0.000000163 -0.000000258 26 6 -0.000001104 -0.000000090 -0.000000658 27 6 -0.000001185 -0.000000041 -0.000000300 28 6 -0.000000727 -0.000000470 -0.000000132 29 6 -0.000000256 -0.000000443 0.000000229 30 6 -0.000000297 -0.000000654 -0.000000035 31 6 -0.000000687 -0.000000431 0.000000068 32 1 0.000000197 0.000000320 -0.000000063 33 1 0.000001244 -0.000000638 0.000000888 34 1 -0.000000105 0.000000892 -0.000000431 35 1 0.000001539 0.000001560 0.000000128 36 1 0.000000405 -0.000000572 0.000000440 37 1 -0.000001591 0.000000165 -0.000000816 38 1 -0.000001542 -0.000000009 -0.000000744 39 1 -0.000001486 -0.000000124 -0.000000671 40 1 0.000000120 -0.000000692 0.000000328 41 1 0.000000119 -0.000000472 0.000000205 42 1 0.000000611 -0.000000854 0.000000637 43 1 -0.000000078 -0.000001076 0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001890 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000050 Search for a local minimum. Step number 118 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 28 108 118 DE= 3.41D-11 DEPred=-1.82D-11 R=-1.87D+00 Trust test=-1.87D+00 RLast= 5.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00057 0.00120 0.00252 0.00372 0.00670 Eigenvalues --- 0.01036 0.01494 0.01547 0.01604 0.01823 Eigenvalues --- 0.01860 0.01954 0.01972 0.02027 0.02092 Eigenvalues --- 0.02121 0.02155 0.02171 0.02180 0.02210 Eigenvalues --- 0.02220 0.02235 0.02255 0.02319 0.02414 Eigenvalues --- 0.02466 0.02535 0.02581 0.02645 0.02769 Eigenvalues --- 0.02830 0.03481 0.04145 0.05194 0.05578 Eigenvalues --- 0.05701 0.05873 0.06583 0.06673 0.07558 Eigenvalues --- 0.07803 0.08529 0.09140 0.10341 0.12455 Eigenvalues --- 0.12986 0.14568 0.15476 0.15885 0.15945 Eigenvalues --- 0.15986 0.16000 0.16008 0.16022 0.16113 Eigenvalues --- 0.16672 0.17596 0.19774 0.20382 0.21317 Eigenvalues --- 0.22001 0.22373 0.22823 0.22977 0.23956 Eigenvalues --- 0.24106 0.24319 0.24408 0.24590 0.24984 Eigenvalues --- 0.25174 0.25837 0.26123 0.27035 0.28238 Eigenvalues --- 0.29086 0.29770 0.30759 0.31848 0.32280 Eigenvalues --- 0.33145 0.33921 0.34408 0.35035 0.35121 Eigenvalues --- 0.35324 0.35374 0.35419 0.35474 0.35514 Eigenvalues --- 0.35587 0.35602 0.35798 0.35899 0.35985 Eigenvalues --- 0.36008 0.36189 0.36657 0.40547 0.42281 Eigenvalues --- 0.42500 0.42772 0.43892 0.46047 0.46456 Eigenvalues --- 0.46920 0.48022 0.48268 0.49350 0.49644 Eigenvalues --- 0.51051 0.51413 0.52088 0.52737 0.53315 Eigenvalues --- 0.54489 0.56440 0.56969 0.59023 0.60477 Eigenvalues --- 0.64895 0.67648 1.31888 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-2.56831790D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64503 0.35497 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003649 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 -0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 -0.00000 -0.00000 0.00000 0.00000 2.54103 R4 2.55793 0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 0.00000 -0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 -0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 -0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 -0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 -0.00000 -0.00000 -0.00000 2.86523 R19 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96314 0.00000 0.00000 0.00001 0.00001 2.96315 R22 2.77290 -0.00000 -0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 0.00000 0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98652 -0.00000 -0.00000 -0.00001 -0.00001 2.98651 R26 2.54025 -0.00000 -0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 0.00000 0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 -0.00000 -0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 -0.00000 -0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 -0.00000 -0.00000 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0.00022 D91 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D92 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D93 -3.14143 -0.00000 -0.00000 0.00001 0.00001 -3.14142 D94 0.00010 0.00000 -0.00000 0.00000 0.00000 0.00010 D95 0.00015 -0.00000 -0.00000 0.00000 0.00000 0.00015 D96 -3.14150 0.00000 -0.00000 0.00000 -0.00000 -3.14150 D97 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14123 -0.00000 -0.00000 -0.00000 -0.00000 3.14123 D100 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D101 0.00012 -0.00000 -0.00000 0.00000 0.00000 0.00012 D102 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D104 0.00020 -0.00000 -0.00000 -0.00000 -0.00000 0.00020 D105 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 0.00000 0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 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 0.000215 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.416913D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733210 5.276130 7.319199 2 9 0 -1.124120 7.878204 3.771722 3 9 0 3.834219 9.718519 3.961306 4 8 0 3.139177 5.677391 4.877630 5 1 0 3.376302 5.429706 3.957937 6 7 0 5.318397 7.406741 0.969514 7 7 0 4.494930 6.002106 2.518959 8 7 0 4.996982 7.113165 3.110095 9 7 0 2.017000 7.547535 8.471828 10 7 0 -0.448239 9.374253 15.437672 11 6 0 4.708010 6.228383 1.237057 12 6 0 5.478153 7.936546 2.169361 13 6 0 4.934093 7.260048 4.554942 14 6 0 3.530486 6.987252 5.059306 15 6 0 2.380822 8.044488 4.920565 16 6 0 1.044642 7.520190 4.566544 17 6 0 0.090930 8.347688 4.105385 18 6 0 0.283496 9.778214 4.193553 19 6 0 1.558950 10.217508 4.182460 20 6 0 2.589588 9.395833 4.384388 21 6 0 3.039672 7.615096 6.291397 22 6 0 2.290586 6.927864 7.363301 23 6 0 1.090183 5.482076 8.895657 24 6 0 1.333272 6.743656 9.357391 25 6 0 0.942622 7.293553 10.668649 26 6 0 0.246437 6.522523 11.606341 27 6 0 -0.113412 7.052224 12.832499 28 6 0 0.221053 8.374217 13.142825 29 6 0 0.916247 9.154739 12.215251 30 6 0 1.270966 8.614277 10.991201 31 6 0 -0.149358 8.927582 14.412480 32 1 0 4.413073 5.519300 0.476869 33 1 0 5.925050 8.892395 2.399140 34 1 0 0.837730 6.466623 4.694943 35 1 0 -0.579381 10.398445 4.430058 36 1 0 3.646739 8.420266 6.691234 37 1 0 0.580672 4.667207 9.387368 38 1 0 -0.020622 5.496332 11.382929 39 1 0 -0.652523 6.446830 13.551732 40 1 0 1.175297 10.179260 12.456044 41 1 0 1.809404 9.212497 10.267281 42 1 0 5.278820 8.256626 4.810883 43 1 0 5.595442 6.522510 5.016102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245924 0.000000 3 F 5.951849 5.292242 0.000000 4 O 2.845877 4.923649 4.201601 0.000000 5 H 3.744519 5.126755 4.313191 0.981535 0.000000 6 N 7.596813 7.041354 4.061763 4.797188 4.075668 7 N 5.585379 6.054989 4.040870 2.739861 1.910401 8 N 5.634134 6.204105 2.977322 2.938888 2.485855 9 N 2.562883 5.662771 5.325436 4.204162 5.167989 10 N 9.352162 11.780890 12.254181 11.749503 12.726778 11 C 6.837300 6.569641 4.512880 4.002324 3.132813 12 C 6.900960 6.794187 3.014799 4.231939 3.728409 13 C 4.671477 6.139829 2.757935 2.414674 2.476546 14 C 3.356376 4.910909 2.959338 1.379081 1.913828 15 C 3.719765 3.692169 2.415559 2.485979 2.958837 16 C 3.617602 2.337402 3.602874 2.807091 3.190166 17 C 4.739214 1.344653 3.989003 4.125368 4.396593 18 C 5.669223 2.401950 3.558811 5.043771 5.341393 19 C 5.855486 3.583282 2.339818 4.857266 5.126034 20 C 5.130152 4.058348 1.353599 3.791061 4.065826 21 C 2.869492 4.873926 3.238058 2.400696 3.214699 22 C 1.743800 5.046068 4.663060 2.909012 3.875534 23 C 1.714968 6.074478 7.058683 4.514539 5.441522 24 C 2.543188 6.206905 6.649984 4.946359 5.920687 25 C 3.989215 7.223631 7.696119 6.400995 7.377695 26 C 4.705696 8.068306 9.029570 7.372771 8.335970 27 C 6.079556 9.154314 10.069309 8.703416 9.673083 28 C 6.767524 9.480142 9.958033 9.170702 10.148296 29 C 6.299394 8.779853 8.772686 8.418673 9.386745 30 C 4.984024 7.641932 7.563666 7.035003 8.002546 31 C 8.197060 10.736716 11.212560 10.596771 11.574233 32 H 7.352434 6.861560 5.487241 4.584158 3.633285 33 H 7.406476 7.252817 2.737593 4.923439 4.573421 34 H 3.017595 2.587229 4.482410 2.439861 2.839493 35 H 6.319282 2.661157 4.490200 6.026304 6.368570 36 H 3.733835 5.619472 3.028715 3.327182 4.060480 37 H 2.444678 6.689715 8.095892 5.282439 6.154322 38 H 4.431514 8.051180 9.368413 7.234364 8.165417 39 H 6.775450 9.895445 11.082016 9.497846 10.454993 40 H 7.123140 9.273598 8.913065 9.030837 9.981008 41 H 4.918535 7.251082 6.642384 6.581308 7.521470 42 H 5.267481 6.497746 2.223912 3.351862 3.512631 43 H 4.666322 6.966987 3.798549 2.601276 2.690450 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197790 6.630622 6.149565 0.000000 10 N 15.698815 14.237256 13.664995 7.611654 0.000000 11 C 1.353764 1.319043 2.091558 7.830939 15.431813 12 C 1.321306 2.197955 1.339576 7.200833 14.602643 13 C 3.608948 2.433210 1.453655 4.892246 12.323683 14 C 4.483190 2.890334 2.442517 3.774899 11.368311 15 C 4.964562 3.795852 3.315035 3.604275 10.971845 16 C 5.587170 4.289717 4.231773 4.024608 11.128686 17 C 6.168102 5.235812 5.155966 4.838989 11.391455 18 C 6.431838 5.899105 5.522075 5.126851 11.275142 19 C 5.688310 5.399706 4.754678 5.073189 11.463843 20 C 4.802525 4.315963 3.553862 4.522304 11.463156 21 C 5.792964 4.353252 3.768776 2.409295 9.945577 22 C 7.090661 5.402205 5.044668 1.299105 8.870256 23 C 9.187266 7.247415 7.169118 2.303202 7.766192 24 C 9.310068 7.570346 7.251759 1.377653 6.860295 25 C 10.641120 8.983551 8.579167 2.458621 5.385850 26 C 11.817306 10.044952 9.752063 3.743089 4.826389 27 C 13.052227 11.344985 10.983851 4.878467 3.505831 28 C 13.232854 11.694421 11.182818 5.072183 2.591205 29 C 12.202501 10.805747 10.184512 4.219950 3.506280 30 C 10.875388 9.433784 8.845811 2.835798 4.827456 31 C 14.591868 13.098995 12.550729 6.472170 1.157525 32 H 2.150522 2.099984 3.132928 8.589196 16.196254 33 H 2.149192 3.226975 2.128950 7.345682 14.520824 34 H 5.902458 4.280864 4.497681 4.101696 11.203315 35 H 7.463875 6.980597 6.605390 5.586125 11.055937 36 H 6.046466 4.896407 4.044282 2.566754 9.704593 37 H 10.040485 8.017383 8.055474 3.346272 7.734411 38 H 11.857234 9.960723 9.809703 4.102907 5.626905 39 H 13.960140 12.182617 11.890697 5.843229 3.488310 40 H 12.521682 11.278930 10.552392 4.848548 3.489127 41 H 10.100607 8.806541 8.111298 2.457407 5.644117 42 H 3.934462 3.309119 2.068724 4.954270 12.123404 43 H 4.151324 2.778070 2.083240 5.079170 12.380131 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481926 2.538632 0.000000 14 C 4.070876 3.611973 1.516217 0.000000 15 C 4.720410 4.144181 2.695963 1.568032 0.000000 16 C 5.116103 5.057258 3.898158 2.589644 1.478376 17 C 5.834054 5.739285 4.984103 3.819855 2.449501 18 C 6.396756 5.871418 5.300925 4.368288 2.816581 19 C 5.874103 4.961401 4.502988 3.884632 2.437681 20 C 4.942281 3.921692 3.176062 2.672464 1.468742 21 C 5.500243 4.800073 2.594256 1.467356 1.580393 22 C 6.622996 6.176976 3.871092 2.617111 2.687368 23 C 8.502929 8.397724 6.064539 4.789386 4.902352 24 C 8.808756 8.382768 6.024623 4.833282 4.740775 25 C 10.211154 9.655174 7.301395 6.185110 5.972670 26 C 11.292219 10.882413 8.499429 7.339252 7.181335 27 C 12.584876 12.072702 9.697342 8.585147 8.354908 28 C 12.902895 12.175614 9.859303 8.844167 8.507578 29 C 11.977553 11.100220 8.855127 7.920846 7.522638 30 C 10.613628 9.797173 7.528470 6.552864 6.197504 31 C 14.299351 13.510921 11.215756 10.236600 9.862966 32 H 1.080589 3.137197 4.464566 4.892094 5.500278 33 H 3.150965 1.079889 2.879937 4.054626 4.431488 34 H 5.195459 5.483864 4.174843 2.766722 2.218490 35 H 7.452595 6.918483 6.345355 5.378029 3.813727 36 H 5.973164 4.902590 2.750841 2.174909 2.208850 37 H 9.268212 9.315231 7.001959 5.728536 5.882082 38 H 11.217601 11.003682 8.618660 7.404148 7.349978 39 H 13.432581 13.013947 10.621385 9.482137 9.287127 40 H 12.407867 11.373662 9.223760 8.393305 7.924265 41 H 9.942424 8.981318 6.797540 5.919193 5.502557 42 H 4.148714 2.668300 1.085132 2.174787 2.907821 43 H 3.892971 3.180753 1.092709 2.117049 3.557995 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411874 1.446119 0.000000 19 C 2.772644 2.378497 1.349031 0.000000 20 C 2.436817 2.723921 2.345356 1.333469 0.000000 21 C 2.638990 3.743049 4.083691 3.662336 2.647694 22 C 3.118505 4.179522 4.711709 4.634091 3.879974 23 C 4.785102 5.670709 6.420072 6.697633 6.157699 24 C 4.861946 5.630266 6.080772 6.236865 5.774351 25 C 6.107165 6.701718 6.966696 7.141431 6.828179 26 C 7.154804 7.721383 8.096315 8.395810 8.118059 27 C 8.359790 8.825106 9.067522 9.361570 9.174383 28 C 8.657959 9.038415 9.058950 9.245314 9.130382 29 C 7.822465 8.191606 8.070733 8.128240 8.011281 30 C 6.521079 6.991282 6.966912 7.000875 6.782299 31 C 10.017426 10.326190 10.263401 10.451580 10.405946 32 H 5.663509 6.312435 7.000393 6.629523 5.798389 33 H 5.513526 6.102863 5.985960 4.898875 3.914073 34 H 1.081343 2.108007 3.394878 3.853820 3.427203 35 H 3.307632 2.181819 1.088659 2.160209 3.324106 36 H 3.477837 4.397233 4.403843 3.725975 2.718609 37 H 5.620954 6.456402 7.292901 7.671632 7.171154 38 H 7.189847 7.816989 8.373418 8.753931 8.426084 39 H 9.206849 9.664339 9.977463 10.338853 10.161107 40 H 8.326580 8.617657 8.320150 8.282563 8.231987 41 H 5.995596 6.455231 6.287973 6.172344 5.937233 42 H 4.304683 5.236432 5.258287 4.251753 2.951551 43 H 4.680518 5.870292 6.284343 5.535452 4.205972 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365237 0.000000 25 C 4.864293 3.588323 2.539040 1.474582 0.000000 26 C 6.102828 4.727181 3.023615 2.507566 1.399438 27 C 7.283185 5.975517 4.405988 3.776836 2.419854 28 C 7.447345 6.306965 5.211363 4.269107 2.794646 29 C 6.478540 5.512640 4.953626 3.762260 2.420059 30 C 5.120043 4.128593 3.772886 2.484440 1.398629 31 C 8.822954 7.722896 6.621428 5.702776 4.228326 32 H 6.331456 7.342476 9.050911 9.478813 10.911664 33 H 5.010645 6.458452 8.786976 8.609225 9.785994 34 H 2.952323 3.073056 4.321929 4.696885 6.031583 35 H 4.930432 5.374529 6.848336 6.426067 7.132803 36 H 1.084757 2.125580 4.475312 3.907882 4.939794 37 H 4.931710 3.482990 1.079534 2.208833 2.944551 38 H 6.307001 4.852667 2.724080 2.737088 2.160564 39 H 8.228585 6.869495 5.064268 4.650160 3.401998 40 H 6.932078 6.144223 5.894670 4.629253 3.402385 41 H 4.457904 3.726149 4.039143 2.673907 2.143538 42 H 2.759939 4.148492 6.475197 6.207025 7.351431 43 H 3.058117 4.073786 6.035794 6.087840 7.361694 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421107 1.397463 0.000000 30 C 2.409044 2.783324 2.406124 1.384277 0.000000 31 C 3.716904 2.452468 1.433680 2.452535 3.717610 32 H 11.926126 13.247662 13.643682 12.776300 11.401882 33 H 11.074092 12.194435 12.175010 11.023293 9.775550 34 H 6.936872 8.213856 8.682507 7.986687 6.666557 35 H 8.197792 9.056233 8.980563 8.024522 7.046676 36 H 6.270707 7.329762 7.304826 6.205627 4.916468 37 H 2.911658 4.247233 5.289112 5.314835 4.316034 38 H 1.083652 2.128536 3.381991 3.867095 3.397533 39 H 2.144389 1.083715 2.155264 3.402939 3.867035 40 H 3.867364 3.403063 2.154166 1.083850 2.145714 41 H 3.387021 3.865791 3.390328 2.143747 1.082517 42 H 8.631932 9.740281 9.747620 8.640793 7.374763 43 H 8.487822 9.693693 9.917485 8.980604 7.666707 31 32 33 34 35 31 C 0.000000 32 H 15.054349 0.000000 33 H 13.461798 4.166409 0.000000 34 H 10.072794 5.610049 6.085713 0.000000 35 H 10.099362 8.022366 6.978570 4.187790 0.000000 36 H 8.618896 6.900812 4.882180 3.961367 5.185190 37 H 6.628385 9.737061 9.759607 5.032180 7.666011 38 H 4.579107 11.772865 11.295695 6.812298 8.525570 39 H 2.673611 14.052496 13.176706 8.981312 9.941104 40 H 2.673770 13.255153 11.196317 8.610013 8.218479 41 H 4.593538 10.782902 8.885306 6.287681 6.417628 42 H 11.050156 5.198669 2.576494 4.789659 6.249074 43 H 11.272933 4.796777 3.545911 4.768867 7.314011 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634073 2.243049 0.000000 39 H 8.333339 4.693586 2.450806 0.000000 40 H 6.514225 6.336646 4.950920 4.297964 0.000000 41 H 4.097749 4.789957 4.289936 4.949507 2.475359 42 H 2.495232 7.476680 8.882291 10.717212 8.887289 43 H 3.194524 6.906377 8.551591 10.578269 9.394799 41 42 43 41 H 0.000000 42 H 6.536269 0.000000 43 H 7.010349 1.774690 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202168 0.0637648 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4134864394 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000032 0.000020 -0.000015 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1759. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1678 174. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2939 854. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000904 0.000000345 -0.000000641 2 9 0.000000770 0.000002163 -0.000000347 3 9 0.000001364 -0.000000208 0.000000513 4 8 -0.000000817 0.000000155 0.000000370 5 1 -0.000000322 0.000000044 -0.000000691 6 7 0.000000414 -0.000000607 0.000001008 7 7 0.000000053 -0.000000249 0.000000063 8 7 0.000000400 -0.000000367 0.000000959 9 7 -0.000000236 -0.000000183 0.000000056 10 7 -0.000000987 -0.000000026 0.000001090 11 6 0.000000787 0.000000707 -0.000000760 12 6 0.000001015 -0.000000438 -0.000000134 13 6 0.000000630 -0.000000659 0.000000577 14 6 0.000000131 -0.000000299 0.000000277 15 6 0.000000543 0.000000203 -0.000000936 16 6 0.000000493 0.000000493 -0.000000256 17 6 0.000000604 0.000001844 -0.000000070 18 6 0.000000998 0.000000617 0.000000152 19 6 0.000001400 0.000001614 0.000000653 20 6 0.000001338 -0.000000419 0.000000630 21 6 -0.000000034 -0.000000236 0.000000826 22 6 -0.000000186 -0.000000219 -0.000000184 23 6 -0.000001260 -0.000000361 -0.000000243 24 6 -0.000000688 -0.000000003 -0.000000647 25 6 -0.000000793 -0.000000468 -0.000000196 26 6 -0.000001401 -0.000000277 0.000000040 27 6 -0.000001040 -0.000000601 -0.000000880 28 6 -0.000000561 -0.000000132 -0.000000196 29 6 -0.000000257 -0.000000780 -0.000000224 30 6 -0.000000095 0.000000418 0.000000431 31 6 -0.000000387 -0.000001124 -0.000001466 32 1 0.000000178 0.000000322 0.000000097 33 1 0.000001267 -0.000000690 0.000000814 34 1 -0.000000040 0.000001110 -0.000000449 35 1 0.000001533 0.000001562 0.000000021 36 1 0.000000224 -0.000000500 0.000000329 37 1 -0.000001521 0.000000187 -0.000000780 38 1 -0.000001566 0.000000125 -0.000000749 39 1 -0.000001592 -0.000000161 -0.000000689 40 1 0.000000182 -0.000000591 0.000000309 41 1 0.000000071 -0.000000581 0.000000364 42 1 0.000000601 -0.000000880 0.000000588 43 1 -0.000000309 -0.000000847 0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002163 RMS 0.000000735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001335 RMS 0.000000195 Search for a local minimum. Step number 119 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 119 DE= 2.55D-11 DEPred=-3.42D-12 R=-7.45D+00 Trust test=-7.45D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00029 0.00168 0.00222 0.00384 0.00875 Eigenvalues --- 0.01143 0.01416 0.01535 0.01608 0.01829 Eigenvalues --- 0.01868 0.01954 0.02007 0.02037 0.02106 Eigenvalues --- 0.02121 0.02152 0.02171 0.02190 0.02217 Eigenvalues --- 0.02223 0.02235 0.02258 0.02320 0.02408 Eigenvalues --- 0.02472 0.02544 0.02584 0.02652 0.02800 Eigenvalues --- 0.03186 0.03615 0.04199 0.05240 0.05599 Eigenvalues --- 0.05699 0.05942 0.06621 0.06683 0.07523 Eigenvalues --- 0.07705 0.08557 0.09113 0.10276 0.12460 Eigenvalues --- 0.13111 0.14459 0.15512 0.15897 0.15937 Eigenvalues --- 0.15997 0.16002 0.16010 0.16028 0.16110 Eigenvalues --- 0.16545 0.17680 0.19917 0.20687 0.21391 Eigenvalues --- 0.22022 0.22487 0.22927 0.23026 0.24006 Eigenvalues --- 0.24096 0.24338 0.24377 0.24637 0.24986 Eigenvalues --- 0.25201 0.25839 0.26176 0.27196 0.28421 Eigenvalues --- 0.29088 0.29751 0.30714 0.31835 0.32291 Eigenvalues --- 0.33182 0.33967 0.34386 0.35039 0.35133 Eigenvalues --- 0.35308 0.35375 0.35421 0.35476 0.35540 Eigenvalues --- 0.35601 0.35689 0.35845 0.35912 0.36008 Eigenvalues --- 0.36125 0.36192 0.36777 0.40592 0.42340 Eigenvalues --- 0.42750 0.43075 0.44577 0.46051 0.46453 Eigenvalues --- 0.46878 0.48076 0.48412 0.49364 0.49850 Eigenvalues --- 0.51102 0.51375 0.52314 0.52956 0.54122 Eigenvalues --- 0.54619 0.56529 0.57708 0.59265 0.60696 Eigenvalues --- 0.64911 0.68058 1.30730 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-3.89690592D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23303 0.76697 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007773 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 -0.00000 0.00000 -0.00000 3.29530 R2 3.24082 0.00000 0.00000 -0.00000 0.00000 3.24082 R3 2.54103 -0.00000 -0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 0.00000 -0.00000 0.00000 0.00000 2.55793 R5 1.85483 0.00000 0.00000 -0.00000 0.00000 1.85483 R6 2.60609 -0.00000 0.00000 -0.00000 0.00000 2.60609 R7 2.55824 -0.00000 -0.00000 0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 -0.00000 0.00000 -0.00000 2.49691 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 -0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00000 -0.00000 0.00000 2.53143 R12 2.74701 0.00000 0.00000 -0.00000 0.00000 2.74701 R13 2.45495 0.00000 0.00000 -0.00000 0.00000 2.45495 R14 2.60339 0.00000 -0.00000 -0.00000 -0.00000 2.60339 R15 2.18740 0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 -0.00000 -0.00000 0.00000 -0.00000 2.06492 R21 2.96315 -0.00000 -0.00000 -0.00000 -0.00001 2.96314 R22 2.77290 0.00000 0.00000 -0.00000 0.00000 2.77290 R23 2.79373 -0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 -0.00000 -0.00000 -0.00000 -0.00000 2.77552 R25 2.98651 0.00000 0.00001 0.00000 0.00001 2.98652 R26 2.54025 0.00000 0.00000 -0.00000 0.00000 2.54025 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73277 -0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 -0.00000 0.00000 0.00000 0.00000 2.05727 R31 2.51989 0.00000 0.00000 0.00000 0.00000 2.51989 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 -0.00000 0.00000 2.64455 R38 2.64303 0.00000 0.00000 -0.00000 0.00000 2.64303 R39 2.61407 -0.00000 -0.00000 0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 -0.00000 0.00000 0.00000 2.04780 R41 2.64280 0.00000 0.00000 -0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 -0.00000 0.00000 0.00000 0.00000 2.70926 R45 2.61590 -0.00000 -0.00000 0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 -0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 0.00000 -0.00000 2.04566 A1 1.55365 0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.86980 -0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79679 0.00000 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0.00004 3.04217 D55 -2.52108 0.00000 0.00001 0.00000 0.00002 -2.52106 D56 0.49063 0.00000 0.00001 0.00000 0.00002 0.49065 D57 1.19105 0.00000 0.00003 0.00001 0.00004 1.19110 D58 -2.08043 0.00000 0.00003 0.00002 0.00004 -2.08038 D59 -0.21497 0.00000 0.00001 0.00000 0.00002 -0.21495 D60 -2.56677 0.00000 0.00001 0.00001 0.00002 -2.56675 D61 2.31334 0.00000 -0.00000 -0.00001 -0.00001 2.31333 D62 -0.03846 0.00000 -0.00000 -0.00000 -0.00001 -0.03847 D63 3.13311 0.00000 0.00000 0.00000 0.00001 3.13312 D64 -0.20403 0.00000 0.00001 0.00000 0.00001 -0.20402 D65 -0.02306 -0.00000 -0.00000 0.00000 -0.00000 -0.02306 D66 2.92299 -0.00000 -0.00000 0.00000 0.00000 2.92299 D67 -2.84909 -0.00000 -0.00000 0.00000 0.00000 -2.84909 D68 0.46852 -0.00000 -0.00000 0.00000 -0.00000 0.46852 D69 0.48412 0.00000 -0.00000 0.00000 -0.00000 0.48412 D70 -2.48146 -0.00000 -0.00001 0.00000 -0.00000 -2.48146 D71 -0.25696 0.00000 0.00000 -0.00000 0.00000 -0.25696 D72 2.69624 0.00000 0.00001 -0.00000 0.00001 2.69625 D73 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0.00000 0.00000 0.00000 0.00009 D92 -3.14136 -0.00000 -0.00000 0.00001 0.00000 -3.14136 D93 -3.14142 -0.00000 -0.00000 -0.00000 -0.00001 -3.14143 D94 0.00010 -0.00000 -0.00000 -0.00000 -0.00001 0.00010 D95 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D96 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D98 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D99 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 D100 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D103 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D104 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D105 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000396 0.000006 NO RMS Displacement 0.000078 0.000004 NO Predicted change in Energy=-1.041858D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733302 5.276093 7.319221 2 9 0 -1.124137 7.878297 3.771886 3 9 0 3.834242 9.718507 3.961284 4 8 0 3.139175 5.677381 4.877611 5 1 0 3.376290 5.429697 3.957914 6 7 0 5.318342 7.406727 0.969470 7 7 0 4.494910 6.002084 2.518925 8 7 0 4.996971 7.113142 3.110057 9 7 0 2.017033 7.547519 8.471824 10 7 0 -0.448392 9.374297 15.437587 11 6 0 4.707963 6.228368 1.237020 12 6 0 5.478122 7.936528 2.169316 13 6 0 4.934108 7.260019 4.554906 14 6 0 3.530505 6.987235 5.059293 15 6 0 2.380858 8.044485 4.920580 16 6 0 1.044656 7.520218 4.566597 17 6 0 0.090937 8.347747 4.105508 18 6 0 0.283534 9.778267 4.193708 19 6 0 1.558995 10.217539 4.182568 20 6 0 2.589627 9.395838 4.384424 21 6 0 3.039727 7.615071 6.291402 22 6 0 2.290642 6.927840 7.363307 23 6 0 1.090261 5.482045 8.895673 24 6 0 1.333315 6.743637 9.357390 25 6 0 0.942632 7.293545 10.668634 26 6 0 0.246484 6.522501 11.606343 27 6 0 -0.113404 7.052215 12.832483 28 6 0 0.220981 8.374236 13.142775 29 6 0 0.916139 9.154772 12.215185 30 6 0 1.270899 8.614297 10.991153 31 6 0 -0.149474 8.927617 14.412410 32 1 0 4.413012 5.519288 0.476834 33 1 0 5.925022 8.892376 2.399089 34 1 0 0.837733 6.466650 4.694975 35 1 0 -0.579322 10.398507 4.430267 36 1 0 3.646808 8.420232 6.691235 37 1 0 0.580761 4.667172 9.387389 38 1 0 -0.020512 5.496288 11.382957 39 1 0 -0.652487 6.446810 13.551728 40 1 0 1.175128 10.179315 12.455952 41 1 0 1.809309 9.212528 10.267221 42 1 0 5.278848 8.256593 4.810846 43 1 0 5.595459 6.522474 5.016051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245952 0.000000 3 F 5.951868 5.292237 0.000000 4 O 2.845869 4.923667 4.201603 0.000000 5 H 3.744514 5.126802 4.313191 0.981536 0.000000 6 N 7.596805 7.041410 4.061751 4.797183 4.075661 7 N 5.585372 6.055062 4.040876 2.739863 1.910400 8 N 5.634123 6.204148 2.977323 2.938888 2.485851 9 N 2.562883 5.662665 5.325449 4.204163 5.167990 10 N 9.352161 11.780629 12.254181 11.749507 12.726780 11 C 6.837295 6.569719 4.512878 4.002322 3.132809 12 C 6.900950 6.794222 3.014787 4.231936 3.728402 13 C 4.671461 6.139847 2.757944 2.414676 2.476544 14 C 3.356370 4.910917 2.959345 1.379081 1.913829 15 C 3.719785 3.692168 2.415559 2.485976 2.958839 16 C 3.617633 2.337402 3.602870 2.807096 3.190187 17 C 4.739238 1.344653 3.988999 4.125379 4.396629 18 C 5.669235 2.401949 3.558809 5.043776 5.341423 19 C 5.855498 3.583282 2.339818 4.857272 5.126057 20 C 5.130168 4.058346 1.353599 3.791063 4.065835 21 C 2.869490 4.873911 3.238078 2.400696 3.214701 22 C 1.743800 5.046027 4.663076 2.909010 3.875534 23 C 1.714968 6.074436 7.058699 4.514535 5.441519 24 C 2.543189 6.206801 6.649997 4.946358 5.920686 25 C 3.989216 7.223476 7.696129 6.400995 7.377695 26 C 4.705696 8.068178 9.029584 7.372769 8.335968 27 C 6.079555 9.154147 10.069320 8.703415 9.673081 28 C 6.767524 9.479918 9.958036 9.170704 10.148298 29 C 6.299394 8.779602 8.772686 8.418678 9.386748 30 C 4.984025 7.641709 7.563668 7.035008 8.002549 31 C 8.197060 10.736469 11.212561 10.596774 11.574235 32 H 7.352432 6.861656 5.487240 4.584157 3.633282 33 H 7.406464 7.252832 2.737573 4.923434 4.573413 34 H 3.017638 2.587233 4.482404 2.439865 2.839508 35 H 6.319289 2.661156 4.490200 6.026307 6.368599 36 H 3.733829 5.619449 3.028743 3.327184 4.060482 37 H 2.444678 6.689684 8.095909 5.282433 6.154317 38 H 4.431513 8.051109 9.368431 7.234359 8.165413 39 H 6.775449 9.895297 11.082028 9.497843 10.454990 40 H 7.123141 9.273311 8.913059 9.030844 9.981013 41 H 4.918536 7.250838 6.642380 6.581315 7.521476 42 H 5.267468 6.497751 2.223923 3.351864 3.512628 43 H 4.666295 6.967006 3.798558 2.601283 2.690450 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197790 6.630629 6.149573 0.000000 10 N 15.698820 14.237271 13.665020 7.611655 0.000000 11 C 1.353764 1.319043 2.091559 7.830942 15.431816 12 C 1.321305 2.197955 1.339576 7.200838 14.602663 13 C 3.608948 2.433211 1.453655 4.892261 12.323725 14 C 4.483189 2.890341 2.442518 3.774901 11.368319 15 C 4.964556 3.795862 3.315033 3.604258 10.971804 16 C 5.587182 4.289749 4.231786 4.024556 11.128576 17 C 6.168145 5.235872 5.156000 4.838897 11.391255 18 C 6.431890 5.899165 5.522108 5.126746 11.274915 19 C 5.688352 5.399756 4.754707 5.073117 11.463686 20 C 4.802536 4.315988 3.553873 4.522276 11.463090 21 C 5.792966 4.353260 3.768779 2.409295 9.945579 22 C 7.090659 5.402209 5.044669 1.299105 8.870257 23 C 9.187260 7.247412 7.169114 2.303202 7.766191 24 C 9.310066 7.570350 7.251764 1.377652 6.860294 25 C 10.641120 8.983558 8.579178 2.458621 5.385850 26 C 11.817303 10.044955 9.752069 3.743089 4.826388 27 C 13.052226 11.344991 10.983861 4.878467 3.505830 28 C 13.232857 11.694433 11.182838 5.072184 2.591205 29 C 12.202506 10.805763 10.184537 4.219951 3.506281 30 C 10.875392 9.433799 8.845833 2.835799 4.827456 31 C 14.591872 13.099008 12.550752 6.472170 1.157525 32 H 2.150521 2.099985 3.132929 8.589197 16.196249 33 H 2.149191 3.226975 2.128950 7.345687 14.520850 34 H 5.902456 4.280883 4.497686 4.101660 11.203224 35 H 7.463933 6.980659 6.605424 5.585998 11.055642 36 H 6.046470 4.896416 4.044287 2.566766 9.704616 37 H 10.040477 8.017378 8.055468 3.346272 7.734409 38 H 11.857228 9.960720 9.809701 4.102906 5.626904 39 H 13.960138 12.182619 11.890705 5.843229 3.488309 40 H 12.521690 11.278950 10.552424 4.848549 3.489129 41 H 10.100614 8.806560 8.111326 2.457409 5.644117 42 H 3.934463 3.309120 2.068724 4.954289 12.123455 43 H 4.151327 2.778067 2.083240 5.079194 12.380203 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070879 3.611971 1.516218 0.000000 15 C 4.720415 4.144172 2.695958 1.568027 0.000000 16 C 5.116130 5.057262 3.898163 2.589646 1.478376 17 C 5.834117 5.739312 4.984116 3.819860 2.449499 18 C 6.396825 5.871449 5.300932 4.368286 2.816578 19 C 5.874159 4.961427 4.502993 3.884632 2.437679 20 C 4.942304 3.921696 3.176063 2.672465 1.468741 21 C 5.500249 4.800073 2.594255 1.467357 1.580398 22 C 6.622997 6.176975 3.871094 2.617111 2.687368 23 C 8.502924 8.397719 6.064536 4.789384 4.902357 24 C 8.808755 8.382770 6.024634 4.833283 4.740763 25 C 10.211154 9.655181 7.301416 6.185113 5.972649 26 C 11.292217 10.882416 8.499441 7.339253 7.181324 27 C 12.584875 12.072709 9.697362 8.585149 8.354888 28 C 12.902897 12.175628 9.859337 8.844173 8.507543 29 C 11.977557 11.100239 8.855170 7.920854 7.522593 30 C 10.613632 9.797189 7.528509 6.552871 6.197463 31 C 14.299354 13.510938 11.215795 10.236607 9.862927 32 H 1.080589 3.137197 4.464567 4.892098 5.500287 33 H 3.150964 1.079889 2.879939 4.054621 4.431471 34 H 5.195471 5.483859 4.174846 2.766724 2.218489 35 H 7.452669 6.918517 6.345357 5.378023 3.813724 36 H 5.973171 4.902594 2.750843 2.174911 2.208853 37 H 9.268206 9.315224 7.001954 5.728534 5.882089 38 H 11.217596 11.003678 8.618659 7.404146 7.349980 39 H 13.432579 13.013951 10.621400 9.482138 9.287112 40 H 12.407874 11.373686 9.223814 8.393315 7.924210 41 H 9.942431 8.981338 6.797588 5.919203 5.502505 42 H 4.148715 2.668301 1.085132 2.174787 2.907813 43 H 3.892971 3.180757 1.092709 2.117051 3.557990 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411875 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638988 3.743034 4.083667 3.662319 2.647694 22 C 3.118490 4.179485 4.711664 4.634061 3.879967 23 C 4.785094 5.670677 6.420032 6.697609 6.157697 24 C 4.861903 5.630181 6.080677 6.236803 5.774330 25 C 6.107098 6.701593 6.966558 7.141337 6.828142 26 C 7.154756 7.721285 8.096205 8.395738 8.118035 27 C 8.359725 8.824979 9.067378 9.361475 9.174347 28 C 8.657864 9.038241 9.058753 9.245179 9.130326 29 C 7.822351 8.191405 8.070504 8.128079 8.011211 30 C 6.520975 6.991099 6.966705 7.000729 6.782236 31 C 10.017322 10.326000 10.263185 10.451431 10.405883 32 H 5.663542 6.312511 7.000475 6.629589 5.798417 33 H 5.513518 6.102870 5.985971 4.898882 3.914063 34 H 1.081343 2.108009 3.394880 3.853822 3.427202 35 H 3.307634 2.181819 1.088659 2.160209 3.324106 36 H 3.477830 4.397210 4.403806 3.725947 2.718605 37 H 5.620951 6.456379 7.292870 7.671614 7.171156 38 H 7.189829 7.816937 8.373356 8.753893 8.426077 39 H 9.206795 9.664229 9.977338 10.338772 10.161079 40 H 8.326448 8.617425 8.319883 8.282372 8.231901 41 H 5.995475 6.455026 6.287735 6.172172 5.937154 42 H 4.304683 5.236433 5.258281 4.251746 2.951546 43 H 4.680524 5.870304 6.284344 5.535453 4.205972 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890044 2.424744 0.000000 24 C 3.615456 2.219634 1.365237 0.000000 25 C 4.864293 3.588323 2.539040 1.474582 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975516 4.405987 3.776835 2.419854 28 C 7.447346 6.306965 5.211362 4.269107 2.794645 29 C 6.478542 5.512641 4.953626 3.762260 2.420059 30 C 5.120045 4.128593 3.772887 2.484441 1.398629 31 C 8.822955 7.722896 6.621427 5.702775 4.228325 32 H 6.331463 7.342478 9.050906 9.478811 10.911660 33 H 5.010642 6.458450 8.786971 8.609228 9.786003 34 H 2.952326 3.073050 4.321930 4.696854 6.031531 35 H 4.930401 5.374472 6.848282 6.425947 7.132626 36 H 1.084756 2.125582 4.475312 3.907890 4.939808 37 H 4.931709 3.482990 1.079534 2.208833 2.944551 38 H 6.306999 4.852666 2.724079 2.737087 2.160564 39 H 8.228585 6.869494 5.064266 4.650159 3.401998 40 H 6.932081 6.144224 5.894670 4.629253 3.402385 41 H 4.457907 3.726151 4.039144 2.673909 2.143539 42 H 2.759939 4.148496 6.475198 6.207039 7.351457 43 H 3.058113 4.073787 6.035789 6.087857 7.361728 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421107 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384277 0.000000 31 C 3.716904 2.452468 1.433680 2.452534 3.717610 32 H 11.926121 13.247656 13.643677 12.776297 11.401880 33 H 11.074097 12.194445 12.175029 11.023316 9.775569 34 H 6.936836 8.213804 8.682429 7.986595 6.666474 35 H 8.197649 9.056047 8.980309 8.024228 7.046414 36 H 6.270715 7.329774 7.304846 6.205653 4.916493 37 H 2.911657 4.247231 5.289111 5.314835 4.316034 38 H 1.083652 2.128535 3.381991 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403063 2.154166 1.083850 2.145713 41 H 3.387021 3.865792 3.390328 2.143747 1.082517 42 H 8.631949 9.740307 9.747661 8.640845 7.374809 43 H 8.487842 9.693727 9.917543 8.980677 7.666771 31 32 33 34 35 31 C 0.000000 32 H 15.054343 0.000000 33 H 13.461820 4.166409 0.000000 34 H 10.072709 5.610066 6.085700 0.000000 35 H 10.099082 8.022457 6.978582 4.187793 0.000000 36 H 8.618917 6.900820 4.882181 3.961368 5.185144 37 H 6.628384 9.737055 9.759601 5.032187 7.665967 38 H 4.579108 11.772859 11.295693 6.812290 8.525487 39 H 2.673611 14.052488 13.176713 8.981270 9.940941 40 H 2.673770 13.255150 11.196347 8.609905 8.218135 41 H 4.593538 10.782902 8.885330 6.287585 6.417331 42 H 11.050203 5.198670 2.576496 4.789658 6.249063 43 H 11.272999 4.796776 3.545919 4.768874 7.314007 36 37 38 39 40 36 H 0.000000 37 H 5.545750 0.000000 38 H 6.634074 2.243047 0.000000 39 H 8.333348 4.693584 2.450806 0.000000 40 H 6.514256 6.336645 4.950920 4.297964 0.000000 41 H 4.097782 4.789958 4.289936 4.949507 2.475359 42 H 2.495235 7.476678 8.882295 10.717232 8.887352 43 H 3.194521 6.906368 8.551589 10.578295 9.394888 41 42 43 41 H 0.000000 42 H 6.536325 0.000000 43 H 7.010429 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202193 0.0637653 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4153047788 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000009 0.000004 0.000001 Rot= 1.000000 -0.000000 0.000001 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2269. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2128 1798. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2269. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2760 1337. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 A.U. after 5 cycles NFock= 5 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 -0.000000936 0.000000259 -0.000000529 2 9 0.000000644 0.000002002 -0.000000479 3 9 0.000001271 -0.000000287 0.000000694 4 8 -0.000000407 -0.000000091 -0.000000143 5 1 -0.000000498 0.000000143 -0.000000290 6 7 0.000000856 -0.000000281 0.000000673 7 7 -0.000000131 -0.000000103 0.000000276 8 7 0.000000434 -0.000000674 0.000000321 9 7 -0.000000100 -0.000000131 0.000000062 10 7 -0.000000977 0.000000156 0.000001350 11 6 0.000000609 0.000000359 -0.000000133 12 6 0.000000752 -0.000000194 0.000000371 13 6 0.000000462 -0.000000666 0.000000350 14 6 0.000000535 -0.000000257 0.000000209 15 6 0.000000195 0.000000335 0.000000585 16 6 0.000000514 0.000000731 -0.000000273 17 6 0.000000723 0.000001347 -0.000000190 18 6 0.000001162 0.000001484 0.000000052 19 6 0.000001492 0.000000641 0.000000487 20 6 0.000001444 0.000000258 0.000000348 21 6 -0.000000194 0.000000026 -0.000000413 22 6 -0.000000354 -0.000000286 -0.000000121 23 6 -0.000001360 -0.000000129 -0.000000398 24 6 -0.000000732 -0.000000208 -0.000000419 25 6 -0.000000752 -0.000000332 -0.000000279 26 6 -0.000001304 -0.000000249 -0.000000298 27 6 -0.000001231 -0.000000547 -0.000000566 28 6 -0.000000519 -0.000000136 -0.000000245 29 6 -0.000000151 -0.000000523 -0.000000050 30 6 -0.000000179 -0.000000050 0.000000162 31 6 -0.000000424 -0.000001374 -0.000001528 32 1 0.000000166 0.000000270 0.000000076 33 1 0.000001308 -0.000000714 0.000000859 34 1 -0.000000108 0.000001062 -0.000000376 35 1 0.000001495 0.000001492 0.000000057 36 1 0.000000349 -0.000000627 0.000000407 37 1 -0.000001553 0.000000224 -0.000000825 38 1 -0.000001535 0.000000119 -0.000000724 39 1 -0.000001520 -0.000000137 -0.000000680 40 1 0.000000173 -0.000000638 0.000000322 41 1 0.000000075 -0.000000541 0.000000320 42 1 0.000000594 -0.000000833 0.000000601 43 1 -0.000000288 -0.000000900 0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002002 RMS 0.000000700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001633 RMS 0.000000132 Search for a local minimum. Step number 120 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 120 DE= -5.55D-11 DEPred=-1.04D-10 R= 5.33D-01 Trust test= 5.33D-01 RLast= 1.98D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00068 0.00171 0.00217 0.00364 0.00926 Eigenvalues --- 0.01170 0.01497 0.01555 0.01609 0.01825 Eigenvalues --- 0.01870 0.01944 0.02017 0.02043 0.02106 Eigenvalues --- 0.02123 0.02130 0.02171 0.02184 0.02215 Eigenvalues --- 0.02222 0.02235 0.02261 0.02319 0.02426 Eigenvalues --- 0.02474 0.02544 0.02586 0.02648 0.02724 Eigenvalues --- 0.03216 0.03591 0.03946 0.05264 0.05607 Eigenvalues --- 0.05724 0.05933 0.06600 0.06678 0.07519 Eigenvalues --- 0.07756 0.08613 0.09143 0.10368 0.12558 Eigenvalues --- 0.13178 0.14109 0.15657 0.15896 0.15947 Eigenvalues --- 0.15999 0.16007 0.16009 0.16030 0.16116 Eigenvalues --- 0.16665 0.17789 0.19858 0.20675 0.21388 Eigenvalues --- 0.22024 0.22432 0.22899 0.23011 0.23999 Eigenvalues --- 0.24181 0.24310 0.24484 0.24667 0.24992 Eigenvalues --- 0.25210 0.25841 0.26161 0.27371 0.28461 Eigenvalues --- 0.29291 0.29724 0.30930 0.31921 0.32356 Eigenvalues --- 0.33168 0.33933 0.34433 0.35040 0.35152 Eigenvalues --- 0.35309 0.35376 0.35423 0.35477 0.35542 Eigenvalues --- 0.35588 0.35687 0.35845 0.35880 0.36009 Eigenvalues --- 0.36082 0.36204 0.36684 0.40576 0.42336 Eigenvalues --- 0.42758 0.43673 0.44757 0.46053 0.46588 Eigenvalues --- 0.46886 0.48137 0.48353 0.49406 0.49953 Eigenvalues --- 0.51390 0.51556 0.52428 0.53047 0.54200 Eigenvalues --- 0.54715 0.56510 0.57519 0.59334 0.60763 Eigenvalues --- 0.64936 0.67511 1.36268 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-8.81011239D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74046 0.25954 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001655 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 0.00000 -0.00000 0.00000 0.00000 3.24082 R3 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 -0.00000 -0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60609 0.00000 -0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 -0.00000 0.00000 0.00000 2.49263 R11 2.53143 0.00000 -0.00000 0.00000 0.00000 2.53143 R12 2.74701 0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 -0.00000 0.00000 0.00000 2.45495 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 0.00000 -0.00000 0.00000 0.00000 2.86524 R19 2.05060 0.00000 -0.00000 0.00000 -0.00000 2.05060 R20 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96314 -0.00000 0.00000 -0.00000 0.00000 2.96314 R22 2.77290 -0.00000 -0.00000 0.00000 0.00000 2.77290 R23 2.79373 -0.00000 -0.00000 0.00000 0.00000 2.79373 R24 2.77552 -0.00000 0.00000 -0.00000 0.00000 2.77552 R25 2.98652 -0.00000 -0.00000 -0.00000 -0.00000 2.98652 R26 2.54025 0.00000 -0.00000 0.00000 0.00000 2.54025 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 0.00000 -0.00000 0.00000 0.00000 2.73277 R29 2.54930 0.00000 -0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 -0.00000 -0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 0.00000 -0.00000 0.00000 -0.00000 2.51989 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 -0.00000 0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 -0.00000 0.00000 0.00000 2.64456 R38 2.64303 0.00000 -0.00000 0.00000 0.00000 2.64303 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 -0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 0.00000 -0.00000 0.00000 0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 0.00000 -0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70926 -0.00000 -0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 -0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 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0.00000 0.00000 -0.00026 D110 3.14140 0.00000 0.00000 -0.00000 0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.487127D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733280 5.276104 7.319215 2 9 0 -1.124135 7.878280 3.771853 3 9 0 3.834236 9.718504 3.961276 4 8 0 3.139176 5.677383 4.877617 5 1 0 3.376288 5.429701 3.957919 6 7 0 5.318360 7.406726 0.969481 7 7 0 4.494908 6.002092 2.518932 8 7 0 4.996974 7.113146 3.110066 9 7 0 2.017027 7.547523 8.471825 10 7 0 -0.448360 9.374287 15.437606 11 6 0 4.707971 6.228372 1.237028 12 6 0 5.478137 7.936527 2.169327 13 6 0 4.934105 7.260026 4.554915 14 6 0 3.530501 6.987239 5.059296 15 6 0 2.380850 8.044486 4.920576 16 6 0 1.044652 7.520212 4.566585 17 6 0 0.090935 8.347736 4.105482 18 6 0 0.283526 9.778257 4.193675 19 6 0 1.558986 10.217532 4.182544 20 6 0 2.589619 9.395835 4.384412 21 6 0 3.039713 7.615079 6.291400 22 6 0 2.290629 6.927847 7.363305 23 6 0 1.090243 5.482053 8.895669 24 6 0 1.333306 6.743642 9.357391 25 6 0 0.942631 7.293547 10.668639 26 6 0 0.246479 6.522503 11.606345 27 6 0 -0.113401 7.052214 12.832489 28 6 0 0.220996 8.374230 13.142786 29 6 0 0.916158 9.154765 12.215199 30 6 0 1.270910 8.614294 10.991163 31 6 0 -0.149451 8.927607 14.412425 32 1 0 4.413018 5.519293 0.476842 33 1 0 5.925044 8.892372 2.399101 34 1 0 0.837730 6.466645 4.694968 35 1 0 -0.579334 10.398496 4.430222 36 1 0 3.646790 8.420242 6.691234 37 1 0 0.580740 4.667181 9.387383 38 1 0 -0.020526 5.496294 11.382955 39 1 0 -0.652487 6.446809 13.551732 40 1 0 1.175156 10.179305 12.455970 41 1 0 1.809323 9.212525 10.267233 42 1 0 5.278841 8.256602 4.810853 43 1 0 5.595455 6.522484 5.016065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245943 0.000000 3 F 5.951864 5.292235 0.000000 4 O 2.845869 4.923666 4.201600 0.000000 5 H 3.744513 5.126789 4.313184 0.981536 0.000000 6 N 7.596807 7.041406 4.061746 4.797186 4.075664 7 N 5.585371 6.055043 4.040862 2.739861 1.910399 8 N 5.634125 6.204142 2.977316 2.938888 2.485853 9 N 2.562883 5.662689 5.325454 4.204162 5.167989 10 N 9.352161 11.780683 12.254193 11.749505 12.726779 11 C 6.837295 6.569703 4.512866 4.002323 3.132810 12 C 6.900954 6.794225 3.014787 4.231939 3.728406 13 C 4.671465 6.139845 2.757940 2.414676 2.476547 14 C 3.356371 4.910917 2.959343 1.379081 1.913828 15 C 3.719779 3.692169 2.415559 2.485976 2.958835 16 C 3.617624 2.337403 3.602869 2.807097 3.190178 17 C 4.739230 1.344653 3.988997 4.125379 4.396617 18 C 5.669231 2.401948 3.558809 5.043777 5.341413 19 C 5.855492 3.583281 2.339818 4.857270 5.126047 20 C 5.130163 4.058346 1.353599 3.791061 4.065828 21 C 2.869491 4.873913 3.238077 2.400696 3.214700 22 C 1.743800 5.046035 4.663077 2.909010 3.875532 23 C 1.714968 6.074444 7.058700 4.514534 5.441517 24 C 2.543188 6.206823 6.650000 4.946357 5.920685 25 C 3.989215 7.223510 7.696136 6.400994 7.377694 26 C 4.705695 8.068208 9.029590 7.372768 8.335966 27 C 6.079555 9.154185 10.069327 8.703413 9.673079 28 C 6.767523 9.479965 9.958047 9.170702 10.148296 29 C 6.299394 8.779653 8.772697 8.418676 9.386747 30 C 4.984025 7.641754 7.563678 7.035006 8.002548 31 C 8.197059 10.736521 11.212573 10.596772 11.574233 32 H 7.352429 6.861632 5.487226 4.584156 3.633281 33 H 7.406470 7.252845 2.737584 4.923439 4.573418 34 H 3.017626 2.587233 4.482403 2.439867 2.839502 35 H 6.319285 2.661155 4.490200 6.026308 6.368590 36 H 3.733830 5.619452 3.028744 3.327183 4.060482 37 H 2.444679 6.689689 8.095908 5.282433 6.154316 38 H 4.431512 8.051129 9.368434 7.234358 8.165411 39 H 6.775448 9.895332 11.082035 9.497842 10.454988 40 H 7.123141 9.273368 8.913073 9.030842 9.981012 41 H 4.918537 7.250886 6.642392 6.581314 7.521474 42 H 5.267472 6.497750 2.223920 3.351864 3.512631 43 H 4.666301 6.967004 3.798554 2.601282 2.690456 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197792 6.630625 6.149572 0.000000 10 N 15.698821 14.237265 13.665016 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830940 15.431815 12 C 1.321305 2.197955 1.339576 7.200840 14.602663 13 C 3.608948 2.433211 1.453655 4.892258 12.323717 14 C 4.483191 2.890337 2.442518 3.774901 11.368317 15 C 4.964560 3.795854 3.315033 3.604263 10.971815 16 C 5.587184 4.289736 4.231785 4.024570 11.128601 17 C 6.168142 5.235854 5.155995 4.838918 11.391298 18 C 6.431885 5.899146 5.522103 5.126770 11.274965 19 C 5.688347 5.399738 4.754701 5.073133 11.463722 20 C 4.802534 4.315974 3.553869 4.522285 11.463109 21 C 5.792967 4.353256 3.768779 2.409295 9.945579 22 C 7.090661 5.402205 5.044669 1.299105 8.870257 23 C 9.187263 7.247410 7.169115 2.303202 7.766191 24 C 9.310068 7.570346 7.251763 1.377653 6.860294 25 C 10.641122 8.983554 8.579176 2.458622 5.385850 26 C 11.817305 10.044951 9.752067 3.743089 4.826389 27 C 13.052228 11.344986 10.983859 4.878467 3.505831 28 C 13.232859 11.694428 11.182834 5.072184 2.591206 29 C 12.202508 10.805758 10.184533 4.219951 3.506280 30 C 10.875394 9.433794 8.845829 2.835799 4.827455 31 C 14.591874 13.099003 12.550748 6.472170 1.157525 32 H 2.150521 2.099984 3.132929 8.589194 16.196247 33 H 2.149191 3.226975 2.128950 7.345692 14.520851 34 H 5.902462 4.280875 4.497687 4.101669 11.203244 35 H 7.463927 6.980639 6.605418 5.586026 11.055707 36 H 6.046472 4.896412 4.044287 2.566763 9.704611 37 H 10.040480 8.017376 8.055469 3.346272 7.734409 38 H 11.857230 9.960716 9.809700 4.102906 5.626905 39 H 13.960140 12.182615 11.890702 5.843229 3.488311 40 H 12.521692 11.278945 10.552419 4.848549 3.489127 41 H 10.100616 8.806555 8.111323 2.457409 5.644117 42 H 3.934462 3.309119 2.068723 4.954285 12.123445 43 H 4.151326 2.778073 2.083241 5.079186 12.380185 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070878 3.611974 1.516218 0.000000 15 C 4.720411 4.144179 2.695959 1.568028 0.000000 16 C 5.116122 5.057268 3.898163 2.589647 1.478376 17 C 5.834102 5.739315 4.984114 3.819860 2.449500 18 C 6.396808 5.871452 5.300931 4.368287 2.816579 19 C 5.874143 4.961429 4.502991 3.884631 2.437679 20 C 4.942293 3.921699 3.176061 2.672464 1.468741 21 C 5.500247 4.800076 2.594256 1.467357 1.580396 22 C 6.622996 6.176978 3.871093 2.617111 2.687368 23 C 8.502924 8.397722 6.064537 4.789384 4.902356 24 C 8.808754 8.382772 6.024631 4.833283 4.740767 25 C 10.211153 9.655182 7.301412 6.185113 5.972655 26 C 11.292216 10.882418 8.499438 7.339252 7.181328 27 C 12.584874 12.072711 9.697357 8.585148 8.354894 28 C 12.902896 12.175629 9.859330 8.844172 8.507552 29 C 11.977556 11.100239 8.855162 7.920853 7.522604 30 C 10.613631 9.797190 7.528502 6.552870 6.197474 31 C 14.299353 13.510938 11.215787 10.236606 9.862937 32 H 1.080589 3.137197 4.464567 4.892095 5.500280 33 H 3.150964 1.079889 2.879938 4.054627 4.431485 34 H 5.195467 5.483867 4.174848 2.766725 2.218490 35 H 7.452651 6.918519 6.345356 5.378025 3.813725 36 H 5.973170 4.902597 2.750843 2.174911 2.208852 37 H 9.268206 9.315228 7.001956 5.728534 5.882087 38 H 11.217595 11.003680 8.618657 7.404145 7.349981 39 H 13.432578 13.013953 10.621396 9.482137 9.287118 40 H 12.407873 11.373686 9.223804 8.393314 7.924224 41 H 9.942431 8.981340 6.797580 5.919202 5.502518 42 H 4.148715 2.668300 1.085132 2.174787 2.907815 43 H 3.892975 3.180755 1.092709 2.117050 3.557990 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772645 2.378497 1.349031 0.000000 20 C 2.436816 2.723919 2.345356 1.333469 0.000000 21 C 2.638988 3.743036 4.083670 3.662320 2.647693 22 C 3.118493 4.179492 4.711673 4.634066 3.879970 23 C 4.785095 5.670683 6.420040 6.697613 6.157699 24 C 4.861913 5.630200 6.080699 6.236817 5.774337 25 C 6.107114 6.701621 6.966589 7.141359 6.828154 26 C 7.154769 7.721309 8.096233 8.395757 8.118045 27 C 8.359741 8.825009 9.067413 9.361499 9.174360 28 C 8.657886 9.038279 9.058797 9.245210 9.130343 29 C 7.822377 8.191447 8.070553 8.128115 8.011230 30 C 6.520998 6.991138 6.966749 7.000761 6.782253 31 C 10.017346 10.326041 10.263232 10.451466 10.405902 32 H 5.663530 6.312489 7.000452 6.629568 5.798402 33 H 5.513532 6.102884 5.985985 4.898896 3.914077 34 H 1.081343 2.108008 3.394880 3.853821 3.427202 35 H 3.307634 2.181819 1.088659 2.160210 3.324107 36 H 3.477831 4.397212 4.403812 3.725950 2.718606 37 H 5.620951 6.456382 7.292876 7.671617 7.171156 38 H 7.189836 7.816953 8.373375 8.753905 8.426083 39 H 9.206809 9.664256 9.977370 10.338793 10.161090 40 H 8.326476 8.617473 8.319938 8.282413 8.231925 41 H 5.995501 6.455067 6.287783 6.172208 5.937175 42 H 4.304683 5.236432 5.258281 4.251745 2.951545 43 H 4.680524 5.870302 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365237 0.000000 25 C 4.864294 3.588323 2.539040 1.474582 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975516 4.405987 3.776835 2.419854 28 C 7.447346 6.306965 5.211362 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331459 7.342475 9.050904 9.478808 10.911658 33 H 5.010649 6.458456 8.786977 8.609233 9.786007 34 H 2.952325 3.073051 4.321929 4.696861 6.031543 35 H 4.930405 5.374483 6.848293 6.425974 7.132666 36 H 1.084756 2.125581 4.475312 3.907888 4.939804 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064266 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457908 3.726151 4.039144 2.673909 2.143539 42 H 2.759940 4.148496 6.475199 6.207037 7.351452 43 H 3.058114 4.073786 6.035790 6.087851 7.361719 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384276 0.000000 31 C 3.716904 2.452468 1.433680 2.452534 3.717610 32 H 11.926119 13.247654 13.643675 12.776295 11.401879 33 H 11.074101 12.194449 12.175032 11.023319 9.775573 34 H 6.936846 8.213817 8.682446 7.986615 6.666492 35 H 8.197684 9.056091 8.980365 8.024290 7.046469 36 H 6.270713 7.329771 7.304841 6.205648 4.916488 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631945 9.740301 9.747653 8.640836 7.374801 43 H 8.487834 9.693716 9.917528 8.980660 7.666757 31 32 33 34 35 31 C 0.000000 32 H 15.054342 0.000000 33 H 13.461823 4.166409 0.000000 34 H 10.072727 5.610058 6.085714 0.000000 35 H 10.099143 8.022432 6.978596 4.187793 0.000000 36 H 8.618913 6.900817 4.882187 3.961368 5.185151 37 H 6.628382 9.737053 9.759606 5.032184 7.665976 38 H 4.579107 11.772856 11.295697 6.812294 8.525511 39 H 2.673611 14.052486 13.176717 8.981281 9.940982 40 H 2.673770 13.255149 11.196350 8.609928 8.218206 41 H 4.593538 10.782901 8.885334 6.287605 6.417391 42 H 11.050194 5.198669 2.576495 4.789660 6.249064 43 H 11.272983 4.796780 3.545912 4.768875 7.314007 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634073 2.243046 0.000000 39 H 8.333346 4.693583 2.450806 0.000000 40 H 6.514251 6.336645 4.950920 4.297964 0.000000 41 H 4.097776 4.789958 4.289936 4.949507 2.475359 42 H 2.495236 7.476679 8.882292 10.717228 8.887342 43 H 3.194522 6.906370 8.551585 10.578285 9.394869 41 42 43 41 H 0.000000 42 H 6.536316 0.000000 43 H 7.010412 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202188 0.0637652 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4149610301 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000005 0.000000 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1265. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 907 272. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 3255 3164. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000964 0.000000123 -0.000000495 2 9 0.000000635 0.000001923 -0.000000469 3 9 0.000001340 -0.000000142 0.000000709 4 8 -0.000000470 -0.000000050 -0.000000186 5 1 -0.000000417 0.000000111 -0.000000188 6 7 0.000000855 -0.000000090 0.000000400 7 7 0.000000171 -0.000000024 0.000000103 8 7 0.000000401 -0.000000477 0.000000238 9 7 -0.000000302 -0.000000208 -0.000000022 10 7 -0.000000745 -0.000000461 0.000000135 11 6 0.000000302 -0.000000058 0.000000156 12 6 0.000000860 -0.000000356 0.000000830 13 6 0.000000301 -0.000000706 0.000000326 14 6 0.000000243 -0.000000082 0.000000064 15 6 0.000000436 0.000000223 0.000000082 16 6 0.000000431 0.000000847 -0.000000213 17 6 0.000000647 0.000001450 -0.000000194 18 6 0.000001377 0.000001257 0.000000157 19 6 0.000001618 0.000000660 0.000000443 20 6 0.000000995 0.000000446 0.000000332 21 6 0.000000035 -0.000000254 0.000000099 22 6 -0.000000307 -0.000000174 -0.000000085 23 6 -0.000001213 0.000000017 -0.000000533 24 6 -0.000000695 -0.000000148 -0.000000321 25 6 -0.000000719 -0.000000250 -0.000000274 26 6 -0.000001187 -0.000000160 -0.000000448 27 6 -0.000001159 -0.000000190 -0.000000461 28 6 -0.000000690 -0.000000351 -0.000000134 29 6 -0.000000267 -0.000000551 0.000000118 30 6 -0.000000243 -0.000000331 0.000000070 31 6 -0.000000546 -0.000000674 -0.000000428 32 1 0.000000196 0.000000318 -0.000000046 33 1 0.000001242 -0.000000653 0.000000821 34 1 -0.000000109 0.000000941 -0.000000415 35 1 0.000001493 0.000001581 0.000000118 36 1 0.000000373 -0.000000546 0.000000385 37 1 -0.000001567 0.000000167 -0.000000815 38 1 -0.000001529 0.000000014 -0.000000735 39 1 -0.000001506 -0.000000149 -0.000000678 40 1 0.000000137 -0.000000645 0.000000310 41 1 0.000000103 -0.000000495 0.000000260 42 1 0.000000614 -0.000000862 0.000000633 43 1 -0.000000172 -0.000000990 0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001923 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000049 Search for a local minimum. Step number 121 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 28 108 121 DE= -2.64D-11 DEPred=-1.49D-11 R= 1.77D+00 Trust test= 1.77D+00 RLast= 5.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00036 0.00215 0.00280 0.00380 0.00917 Eigenvalues --- 0.01165 0.01430 0.01545 0.01610 0.01828 Eigenvalues --- 0.01869 0.01956 0.01995 0.02032 0.02099 Eigenvalues --- 0.02122 0.02170 0.02172 0.02193 0.02215 Eigenvalues --- 0.02220 0.02235 0.02257 0.02320 0.02435 Eigenvalues --- 0.02477 0.02544 0.02586 0.02651 0.02798 Eigenvalues --- 0.03186 0.03457 0.04093 0.05250 0.05607 Eigenvalues --- 0.05727 0.05933 0.06607 0.06676 0.07573 Eigenvalues --- 0.07782 0.08660 0.09161 0.10121 0.12477 Eigenvalues --- 0.13249 0.14166 0.15592 0.15893 0.15944 Eigenvalues --- 0.15999 0.16007 0.16014 0.16034 0.16111 Eigenvalues --- 0.16579 0.17716 0.19843 0.20631 0.21344 Eigenvalues --- 0.22016 0.22273 0.22859 0.22983 0.24011 Eigenvalues --- 0.24200 0.24335 0.24491 0.24645 0.24989 Eigenvalues --- 0.25193 0.25901 0.26199 0.27149 0.28435 Eigenvalues --- 0.29431 0.29763 0.30924 0.31828 0.32326 Eigenvalues --- 0.33162 0.33906 0.34469 0.35036 0.35147 Eigenvalues --- 0.35335 0.35380 0.35419 0.35477 0.35541 Eigenvalues --- 0.35603 0.35677 0.35817 0.35912 0.36014 Eigenvalues --- 0.36054 0.36200 0.36629 0.40654 0.42339 Eigenvalues --- 0.42757 0.43734 0.44513 0.46051 0.46547 Eigenvalues --- 0.46892 0.48096 0.48320 0.49461 0.49711 Eigenvalues --- 0.51374 0.51567 0.52394 0.52961 0.53868 Eigenvalues --- 0.54521 0.56477 0.57207 0.59327 0.60712 Eigenvalues --- 0.64903 0.67443 1.39788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-4.42477100D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.01313 0.98687 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000815 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 0.00000 -0.00000 0.00000 0.00000 3.24082 R3 2.54103 -0.00000 0.00000 -0.00000 0.00000 2.54103 R4 2.55793 -0.00000 0.00000 -0.00000 0.00000 2.55793 R5 1.85483 -0.00000 -0.00000 0.00000 -0.00000 1.85483 R6 2.60609 0.00000 0.00000 -0.00000 0.00000 2.60609 R7 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 0.00000 0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 -0.00000 0.00000 -0.00000 0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 0.00000 0.00000 2.49263 R11 2.53143 -0.00000 -0.00000 0.00000 0.00000 2.53143 R12 2.74701 -0.00000 -0.00000 0.00000 -0.00000 2.74701 R13 2.45495 0.00000 -0.00000 0.00000 0.00000 2.45495 R14 2.60339 0.00000 -0.00000 0.00000 -0.00000 2.60339 R15 2.18741 0.00000 -0.00000 0.00000 0.00000 2.18741 R16 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96314 0.00000 -0.00000 0.00000 0.00000 2.96314 R22 2.77290 0.00000 -0.00000 0.00000 -0.00000 2.77290 R23 2.79373 -0.00000 -0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 -0.00000 -0.00000 -0.00000 -0.00000 2.77552 R25 2.98652 -0.00000 0.00000 -0.00000 -0.00000 2.98652 R26 2.54025 0.00000 -0.00000 0.00000 0.00000 2.54025 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 -0.00000 -0.00000 0.00000 -0.00000 2.73277 R29 2.54930 -0.00000 0.00000 -0.00000 0.00000 2.54930 R30 2.05727 0.00000 0.00000 -0.00000 0.00000 2.05727 R31 2.51989 -0.00000 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D109 -0.00026 0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 0.00000 0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 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 0.000043 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.760785D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733265 5.276109 7.319211 2 9 0 -1.124131 7.878279 3.771833 3 9 0 3.834239 9.718505 3.961284 4 8 0 3.139175 5.677384 4.877619 5 1 0 3.376287 5.429701 3.957922 6 7 0 5.318361 7.406728 0.969485 7 7 0 4.494910 6.002091 2.518936 8 7 0 4.996975 7.113146 3.110070 9 7 0 2.017025 7.547524 8.471827 10 7 0 -0.448348 9.374283 15.437613 11 6 0 4.707973 6.228373 1.237032 12 6 0 5.478137 7.936529 2.169332 13 6 0 4.934104 7.260025 4.554919 14 6 0 3.530500 6.987240 5.059298 15 6 0 2.380848 8.044486 4.920574 16 6 0 1.044652 7.520212 4.566578 17 6 0 0.090937 8.347735 4.105468 18 6 0 0.283528 9.778256 4.193659 19 6 0 1.558988 10.217532 4.182535 20 6 0 2.589619 9.395835 4.384411 21 6 0 3.039708 7.615080 6.291400 22 6 0 2.290623 6.927849 7.363305 23 6 0 1.090231 5.482057 8.895666 24 6 0 1.333301 6.743643 9.357391 25 6 0 0.942630 7.293547 10.668641 26 6 0 0.246487 6.522500 11.606351 27 6 0 -0.113390 7.052210 12.832496 28 6 0 0.221002 8.374228 13.142791 29 6 0 0.916157 9.154766 12.215201 30 6 0 1.270906 8.614296 10.991164 31 6 0 -0.149441 8.927603 14.412432 32 1 0 4.413022 5.519293 0.476845 33 1 0 5.925042 8.892373 2.399107 34 1 0 0.837729 6.466645 4.694962 35 1 0 -0.579334 10.398495 4.430199 36 1 0 3.646784 8.420244 6.691234 37 1 0 0.580724 4.667186 9.387378 38 1 0 -0.020514 5.496290 11.382962 39 1 0 -0.652470 6.446803 13.551742 40 1 0 1.175152 10.179306 12.455970 41 1 0 1.809312 9.212528 10.267231 42 1 0 5.278841 8.256601 4.810858 43 1 0 5.595453 6.522483 5.016070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245940 0.000000 3 F 5.951861 5.292236 0.000000 4 O 2.845870 4.923665 4.201600 0.000000 5 H 3.744513 5.126785 4.313185 0.981536 0.000000 6 N 7.596806 7.041393 4.061747 4.797186 4.075664 7 N 5.585372 6.055035 4.040864 2.739861 1.910400 8 N 5.634126 6.204136 2.977317 2.938888 2.485853 9 N 2.562883 5.662703 5.325450 4.204161 5.167988 10 N 9.352161 11.780710 12.254190 11.749504 12.726778 11 C 6.837294 6.569691 4.512869 4.002323 3.132811 12 C 6.900953 6.794214 3.014786 4.231938 3.728406 13 C 4.671467 6.139843 2.757939 2.414676 2.476547 14 C 3.356371 4.910917 2.959341 1.379081 1.913828 15 C 3.719776 3.692168 2.415558 2.485976 2.958834 16 C 3.617620 2.337402 3.602869 2.807096 3.190175 17 C 4.739227 1.344653 3.988998 4.125378 4.396614 18 C 5.669228 2.401948 3.558809 5.043776 5.341410 19 C 5.855491 3.583282 2.339818 4.857270 5.126046 20 C 5.130160 4.058346 1.353599 3.791061 4.065828 21 C 2.869491 4.873915 3.238072 2.400695 3.214699 22 C 1.743800 5.046041 4.663073 2.909009 3.875532 23 C 1.714968 6.074450 7.058696 4.514534 5.441517 24 C 2.543188 6.206837 6.649997 4.946356 5.920684 25 C 3.989215 7.223529 7.696132 6.400994 7.377693 26 C 4.705695 8.068234 9.029587 7.372767 8.335966 27 C 6.079554 9.154212 10.069325 8.703412 9.673079 28 C 6.767523 9.479990 9.958043 9.170701 10.148295 29 C 6.299394 8.779673 8.772693 8.418675 9.386746 30 C 4.984025 7.641770 7.563674 7.035006 8.002548 31 C 8.197059 10.736547 11.212569 10.596772 11.574233 32 H 7.352428 6.861619 5.487229 4.584156 3.633282 33 H 7.406470 7.252835 2.737581 4.923438 4.573418 34 H 3.017622 2.587232 4.482404 2.439866 2.839500 35 H 6.319283 2.661154 4.490200 6.026307 6.368587 36 H 3.733831 5.619453 3.028737 3.327183 4.060482 37 H 2.444679 6.689693 8.095905 5.282433 6.154316 38 H 4.431512 8.051157 9.368432 7.234357 8.165410 39 H 6.775448 9.895363 11.082033 9.497841 10.454988 40 H 7.123141 9.273385 8.913068 9.030842 9.981011 41 H 4.918537 7.250897 6.642387 6.581314 7.521474 42 H 5.267474 6.497750 2.223919 3.351864 3.512631 43 H 4.666305 6.967002 3.798553 2.601281 2.690454 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197790 6.630625 6.149570 0.000000 10 N 15.698819 14.237264 13.665013 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431814 12 C 1.321305 2.197955 1.339576 7.200838 14.602659 13 C 3.608948 2.433211 1.453655 4.892256 12.323713 14 C 4.483189 2.890337 2.442518 3.774900 11.368317 15 C 4.964556 3.795853 3.315033 3.604266 10.971819 16 C 5.587176 4.289733 4.231782 4.024578 11.128614 17 C 6.168130 5.235848 5.155990 4.838930 11.391319 18 C 6.431872 5.899141 5.522098 5.126783 11.274988 19 C 5.688338 5.399735 4.754698 5.073142 11.463737 20 C 4.802530 4.315973 3.553868 4.522288 11.463115 21 C 5.792965 4.353256 3.768779 2.409295 9.945579 22 C 7.090659 5.402205 5.044669 1.299105 8.870257 23 C 9.187261 7.247410 7.169115 2.303202 7.766191 24 C 9.310066 7.570346 7.251762 1.377653 6.860295 25 C 10.641120 8.983554 8.579175 2.458622 5.385850 26 C 11.817303 10.044951 9.752065 3.743089 4.826389 27 C 13.052227 11.344986 10.983857 4.878467 3.505832 28 C 13.232856 11.694427 11.182832 5.072184 2.591206 29 C 12.202506 10.805757 10.184532 4.219951 3.506280 30 C 10.875392 9.433794 8.845828 2.835799 4.827455 31 C 14.591872 13.099002 12.550746 6.472170 1.157525 32 H 2.150521 2.099984 3.132929 8.589193 16.196247 33 H 2.149191 3.226975 2.128950 7.345689 14.520847 34 H 5.902456 4.280873 4.497685 4.101676 11.203254 35 H 7.463914 6.980634 6.605413 5.586042 11.055737 36 H 6.046470 4.896413 4.044287 2.566761 9.704609 37 H 10.040479 8.017377 8.055470 3.346273 7.734409 38 H 11.857228 9.960716 9.809698 4.102906 5.626906 39 H 13.960138 12.182614 11.890700 5.843229 3.488311 40 H 12.521690 11.278944 10.552418 4.848550 3.489127 41 H 10.100614 8.806555 8.111322 2.457409 5.644116 42 H 3.934462 3.309119 2.068724 4.954284 12.123441 43 H 4.151327 2.778071 2.083241 5.079184 12.380180 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070877 3.611973 1.516218 0.000000 15 C 4.720409 4.144175 2.695960 1.568029 0.000000 16 C 5.116116 5.057262 3.898163 2.589647 1.478376 17 C 5.834092 5.739306 4.984113 3.819860 2.449499 18 C 6.396798 5.871442 5.300930 4.368287 2.816579 19 C 5.874137 4.961421 4.502991 3.884631 2.437680 20 C 4.942290 3.921694 3.176061 2.672463 1.468741 21 C 5.500246 4.800074 2.594257 1.467357 1.580396 22 C 6.622995 6.176976 3.871094 2.617110 2.687369 23 C 8.502924 8.397721 6.064537 4.789384 4.902356 24 C 8.808753 8.382770 6.024630 4.833283 4.740769 25 C 10.211153 9.655180 7.301410 6.185112 5.972659 26 C 11.292216 10.882415 8.499434 7.339252 7.181333 27 C 12.584873 12.072708 9.697354 8.585147 8.354899 28 C 12.902895 12.175626 9.859327 8.844171 8.507557 29 C 11.977555 11.100237 8.855160 7.920852 7.522607 30 C 10.613630 9.797188 7.528500 6.552870 6.197476 31 C 14.299352 13.510935 11.215784 10.236605 9.862942 32 H 1.080589 3.137197 4.464567 4.892094 5.500277 33 H 3.150964 1.079889 2.879938 4.054626 4.431481 34 H 5.195463 5.483862 4.174847 2.766726 2.218490 35 H 7.452640 6.918508 6.345356 5.378026 3.813725 36 H 5.973169 4.902595 2.750844 2.174911 2.208852 37 H 9.268205 9.315227 7.001957 5.728534 5.882086 38 H 11.217595 11.003678 8.618653 7.404145 7.349987 39 H 13.432577 13.013950 10.621392 9.482136 9.287124 40 H 12.407872 11.373684 9.223803 8.393314 7.924226 41 H 9.942429 8.981337 6.797580 5.919202 5.502519 42 H 4.148715 2.668301 1.085132 2.174787 2.907817 43 H 3.892974 3.180756 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411875 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743038 4.083672 3.662321 2.647693 22 C 3.118496 4.179496 4.711678 4.634069 3.879970 23 C 4.785097 5.670687 6.420044 6.697616 6.157698 24 C 4.861920 5.630211 6.080710 6.236824 5.774339 25 C 6.107124 6.701636 6.966605 7.141369 6.828158 26 C 7.154781 7.721329 8.096253 8.395770 8.118050 27 C 8.359754 8.825030 9.067435 9.361514 9.174366 28 C 8.657897 9.038298 9.058817 9.245224 9.130348 29 C 7.822385 8.191462 8.070570 8.128126 8.011234 30 C 6.521006 6.991151 6.966763 7.000770 6.782256 31 C 10.017357 10.326061 10.263255 10.451480 10.405907 32 H 5.663524 6.312479 7.000442 6.629561 5.798400 33 H 5.513526 6.102875 5.985975 4.898887 3.914071 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477832 4.397214 4.403813 3.725951 2.718605 37 H 5.620952 6.456385 7.292879 7.671618 7.171155 38 H 7.189850 7.816974 8.373396 8.753920 8.426089 39 H 9.206824 9.664279 9.977394 10.338809 10.161097 40 H 8.326484 8.617486 8.319954 8.282423 8.231927 41 H 5.995505 6.455076 6.287793 6.172213 5.937175 42 H 4.304684 5.236433 5.258282 4.251747 2.951547 43 H 4.680523 5.870301 6.284343 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615456 2.219634 1.365238 0.000000 25 C 4.864294 3.588323 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331458 7.342474 9.050904 9.478808 10.911658 33 H 5.010647 6.458454 8.786976 8.609230 9.786004 34 H 2.952326 3.073054 4.321931 4.696867 6.031551 35 H 4.930409 5.374490 6.848299 6.425989 7.132687 36 H 1.084756 2.125581 4.475312 3.907887 4.939803 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064266 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457908 3.726152 4.039144 2.673909 2.143539 42 H 2.759941 4.148496 6.475199 6.207035 7.351450 43 H 3.058115 4.073786 6.035791 6.087850 7.361715 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716904 2.452468 1.433680 2.452534 3.717610 32 H 11.926119 13.247654 13.643675 12.776295 11.401878 33 H 11.074097 12.194445 12.175028 11.023316 9.775570 34 H 6.936857 8.213828 8.682456 7.986622 6.666499 35 H 8.197711 9.056120 8.980393 8.024313 7.046489 36 H 6.270711 7.329769 7.304839 6.205647 4.916487 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631941 9.740297 9.747650 8.640834 7.374800 43 H 8.487829 9.693710 9.917524 8.980658 7.666755 31 32 33 34 35 31 C 0.000000 32 H 15.054342 0.000000 33 H 13.461819 4.166409 0.000000 34 H 10.072738 5.610053 6.085710 0.000000 35 H 10.099173 8.022420 6.978585 4.187793 0.000000 36 H 8.618911 6.900816 4.882185 3.961368 5.185155 37 H 6.628382 9.737052 9.759605 5.032184 7.665980 38 H 4.579107 11.772857 11.295694 6.812307 8.525539 39 H 2.673611 14.052487 13.176713 8.981294 9.941014 40 H 2.673770 13.255148 11.196346 8.609934 8.218228 41 H 4.593538 10.782900 8.885331 6.287609 6.417405 42 H 11.050190 5.198669 2.576495 4.789661 6.249066 43 H 11.272978 4.796779 3.545915 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634071 2.243046 0.000000 39 H 8.333343 4.693583 2.450806 0.000000 40 H 6.514250 6.336645 4.950920 4.297964 0.000000 41 H 4.097776 4.789958 4.289936 4.949507 2.475359 42 H 2.495237 7.476680 8.882288 10.717223 8.887340 43 H 3.194524 6.906372 8.551577 10.578278 9.394868 41 42 43 41 H 0.000000 42 H 6.536316 0.000000 43 H 7.010413 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202187 0.0637651 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4148794563 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000012 0.000008 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 2461 2409. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1149 254. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000951 0.000000108 -0.000000484 2 9 0.000000596 0.000001922 -0.000000473 3 9 0.000001333 -0.000000099 0.000000662 4 8 -0.000000433 -0.000000031 -0.000000187 5 1 -0.000000406 0.000000102 -0.000000205 6 7 0.000000882 -0.000000138 0.000000511 7 7 0.000000058 -0.000000121 0.000000045 8 7 0.000000387 -0.000000403 0.000000338 9 7 -0.000000337 -0.000000216 -0.000000082 10 7 -0.000000643 -0.000000612 -0.000000157 11 6 0.000000342 0.000000055 0.000000141 12 6 0.000000960 -0.000000409 0.000000600 13 6 0.000000262 -0.000000684 0.000000398 14 6 0.000000056 -0.000000151 0.000000070 15 6 0.000000517 0.000000224 0.000000129 16 6 0.000000369 0.000000890 -0.000000209 17 6 0.000000751 0.000001319 -0.000000158 18 6 0.000001331 0.000001338 0.000000113 19 6 0.000001535 0.000000729 0.000000439 20 6 0.000001096 0.000000357 0.000000365 21 6 0.000000060 -0.000000222 0.000000119 22 6 -0.000000306 -0.000000148 -0.000000100 23 6 -0.000001176 0.000000046 -0.000000566 24 6 -0.000000705 -0.000000152 -0.000000258 25 6 -0.000000708 -0.000000235 -0.000000255 26 6 -0.000001192 -0.000000111 -0.000000521 27 6 -0.000001180 -0.000000202 -0.000000472 28 6 -0.000000690 -0.000000409 -0.000000157 29 6 -0.000000216 -0.000000525 0.000000108 30 6 -0.000000227 -0.000000428 0.000000051 31 6 -0.000000671 -0.000000461 -0.000000041 32 1 0.000000191 0.000000322 -0.000000035 33 1 0.000001244 -0.000000660 0.000000847 34 1 -0.000000101 0.000000962 -0.000000425 35 1 0.000001511 0.000001577 0.000000124 36 1 0.000000376 -0.000000561 0.000000403 37 1 -0.000001574 0.000000161 -0.000000805 38 1 -0.000001567 0.000000014 -0.000000757 39 1 -0.000001534 -0.000000129 -0.000000671 40 1 0.000000155 -0.000000655 0.000000339 41 1 0.000000127 -0.000000499 0.000000253 42 1 0.000000606 -0.000000847 0.000000623 43 1 -0.000000127 -0.000001017 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001922 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000025 Search for a local minimum. Step number 122 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 28 108 122 Trust test= 0.00D+00 RLast= 3.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00122 0.00211 0.00222 0.00328 0.00903 Eigenvalues --- 0.01177 0.01427 0.01544 0.01612 0.01827 Eigenvalues --- 0.01869 0.01959 0.01997 0.02035 0.02092 Eigenvalues --- 0.02121 0.02140 0.02171 0.02182 0.02213 Eigenvalues --- 0.02220 0.02235 0.02260 0.02322 0.02427 Eigenvalues --- 0.02476 0.02544 0.02588 0.02647 0.02785 Eigenvalues --- 0.03121 0.03477 0.04063 0.05253 0.05597 Eigenvalues --- 0.05716 0.05938 0.06596 0.06658 0.07527 Eigenvalues --- 0.07744 0.08637 0.09179 0.10268 0.12548 Eigenvalues --- 0.13257 0.14154 0.15549 0.15893 0.15947 Eigenvalues --- 0.16000 0.16007 0.16019 0.16030 0.16109 Eigenvalues --- 0.16555 0.17790 0.19823 0.20554 0.21352 Eigenvalues --- 0.22014 0.22310 0.22902 0.22978 0.23995 Eigenvalues --- 0.24157 0.24332 0.24460 0.24671 0.24989 Eigenvalues --- 0.25185 0.25885 0.26210 0.27164 0.28444 Eigenvalues --- 0.29341 0.29740 0.30877 0.31864 0.32323 Eigenvalues --- 0.33165 0.33893 0.34440 0.35040 0.35151 Eigenvalues --- 0.35316 0.35378 0.35422 0.35477 0.35541 Eigenvalues --- 0.35597 0.35675 0.35809 0.35886 0.36010 Eigenvalues --- 0.36045 0.36196 0.36654 0.40592 0.42341 Eigenvalues --- 0.42758 0.43808 0.44617 0.46057 0.46501 Eigenvalues --- 0.46894 0.48133 0.48323 0.49376 0.49673 Eigenvalues --- 0.51374 0.51464 0.52382 0.53017 0.54136 Eigenvalues --- 0.54545 0.56479 0.57393 0.59318 0.60662 Eigenvalues --- 0.64928 0.67493 1.37168 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.62486594D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.21966923D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002608 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R4 2.55793 0.00000 0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 -0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 -0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 -0.00000 0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96314 0.00000 0.00000 -0.00000 -0.00000 2.96314 R22 2.77290 0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 -0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98652 -0.00000 0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 -0.00000 0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 0.00000 0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 0.00000 0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 -0.00000 0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 -0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64280 -0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 -0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70926 -0.00000 0.00000 0.00000 0.00000 2.70926 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79617 -0.00000 0.00000 0.00000 0.00000 1.79617 A5 1.90787 0.00000 0.00000 0.00000 0.00000 1.90787 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 -0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99788 -0.00000 0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93104 0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88966 -0.00000 0.00000 -0.00000 -0.00000 1.88966 A17 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A18 1.96153 0.00000 0.00000 -0.00000 -0.00000 1.96153 A19 1.87388 -0.00000 0.00000 0.00000 0.00000 1.87388 A20 1.90505 0.00000 0.00000 -0.00000 -0.00000 1.90505 A21 1.97115 -0.00000 0.00000 0.00000 0.00000 1.97115 A22 2.00502 -0.00000 0.00000 0.00000 0.00000 2.00502 A23 2.00656 -0.00000 0.00000 -0.00000 -0.00000 2.00656 A24 2.12703 0.00000 0.00000 0.00000 0.00000 2.12703 A25 2.10828 0.00000 0.00000 -0.00000 -0.00000 2.10828 A26 2.03169 -0.00000 0.00000 0.00000 0.00000 2.03169 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94695 0.00000 0.00000 -0.00000 -0.00000 1.94695 A29 2.08076 -0.00000 0.00000 -0.00000 -0.00000 2.08075 A30 2.10293 0.00000 0.00000 0.00000 0.00000 2.10293 A31 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A32 2.08294 0.00000 0.00000 -0.00000 -0.00000 2.08294 A33 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10749 0.00000 0.00000 0.00000 0.00000 2.10749 A35 2.07241 -0.00000 0.00000 -0.00000 -0.00000 2.07241 A36 2.08697 -0.00000 0.00000 -0.00000 -0.00000 2.08697 A37 2.03479 -0.00000 0.00000 -0.00000 -0.00000 2.03479 A38 2.06154 -0.00000 0.00000 0.00000 0.00000 2.06154 A39 2.17201 0.00000 0.00000 0.00000 0.00000 2.17201 A40 2.12803 0.00000 0.00000 0.00000 0.00000 2.12804 A41 2.05346 0.00000 0.00000 0.00000 0.00000 2.05346 A42 2.11350 -0.00000 0.00000 0.00000 0.00000 2.11350 A43 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A44 2.18929 -0.00000 0.00000 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2.45033 D42 -0.07523 0.00000 0.00000 0.00000 0.00000 -0.07522 D43 0.10053 -0.00000 0.00000 -0.00000 -0.00000 0.10052 D44 2.67384 0.00000 0.00000 -0.00000 -0.00000 2.67384 D45 -2.36174 -0.00000 0.00000 -0.00000 -0.00000 -2.36174 D46 0.21157 0.00000 0.00000 0.00000 0.00000 0.21157 D47 -2.85263 -0.00000 0.00000 -0.00001 -0.00001 -2.85264 D48 0.30340 -0.00000 0.00000 -0.00001 -0.00001 0.30340 D49 -0.25728 -0.00000 0.00000 -0.00001 -0.00001 -0.25728 D50 2.89876 0.00000 0.00000 -0.00000 -0.00000 2.89875 D51 2.32185 -0.00000 0.00000 -0.00001 -0.00001 2.32184 D52 -0.80530 -0.00000 0.00000 -0.00001 -0.00001 -0.80530 D53 0.03046 0.00000 0.00000 0.00001 0.00001 0.03047 D54 3.04216 0.00000 0.00000 0.00001 0.00001 3.04217 D55 -2.52106 -0.00000 0.00000 0.00001 0.00001 -2.52105 D56 0.49064 0.00000 0.00000 0.00001 0.00001 0.49065 D57 1.19109 0.00000 0.00000 0.00001 0.00001 1.19110 D58 -2.08039 0.00000 0.00000 0.00001 0.00001 -2.08038 D59 -0.21495 0.00000 0.00000 0.00000 0.00000 -0.21495 D60 -2.56676 0.00000 0.00000 0.00000 0.00000 -2.56675 D61 2.31334 -0.00000 0.00000 -0.00000 -0.00000 2.31334 D62 -0.03847 0.00000 0.00000 -0.00000 -0.00000 -0.03847 D63 3.13312 0.00000 0.00000 0.00000 0.00000 3.13312 D64 -0.20402 0.00000 0.00000 0.00000 0.00000 -0.20402 D65 -0.02306 -0.00000 0.00000 -0.00000 -0.00000 -0.02306 D66 2.92299 -0.00000 0.00000 -0.00000 -0.00000 2.92299 D67 -2.84909 -0.00000 0.00000 0.00000 0.00000 -2.84909 D68 0.46852 0.00000 0.00000 0.00000 0.00000 0.46852 D69 0.48412 0.00000 0.00000 0.00000 0.00000 0.48412 D70 -2.48146 0.00000 0.00000 0.00000 0.00000 -2.48146 D71 -0.25695 -0.00000 0.00000 -0.00000 -0.00000 -0.25695 D72 2.69625 -0.00000 0.00000 -0.00000 -0.00000 2.69625 D73 2.76717 0.00000 0.00000 -0.00000 -0.00000 2.76717 D74 -0.24004 -0.00000 0.00000 -0.00000 -0.00000 -0.24004 D75 -0.09100 0.00000 0.00000 0.00002 0.00002 -0.09098 D76 3.02348 0.00000 0.00000 0.00002 0.00002 3.02350 D77 1.24801 0.00000 0.00000 0.00002 0.00002 1.24803 D78 -1.92069 0.00000 0.00000 0.00002 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-3.14151 D97 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14122 0.00000 0.00000 0.00000 0.00000 3.14123 D100 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D103 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D104 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 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 0.000118 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-9.984672D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733311 5.276094 7.319225 2 9 0 -1.124141 7.878279 3.771888 3 9 0 3.834231 9.718501 3.961266 4 8 0 3.139184 5.677381 4.877617 5 1 0 3.376287 5.429702 3.957916 6 7 0 5.318352 7.406729 0.969471 7 7 0 4.494896 6.002097 2.518923 8 7 0 4.996971 7.113148 3.110056 9 7 0 2.017035 7.547522 8.471825 10 7 0 -0.448394 9.374297 15.437588 11 6 0 4.707956 6.228378 1.237018 12 6 0 5.478136 7.936528 2.169317 13 6 0 4.934108 7.260026 4.554906 14 6 0 3.530508 6.987238 5.059294 15 6 0 2.380855 8.044482 4.920580 16 6 0 1.044654 7.520209 4.566599 17 6 0 0.090933 8.347733 4.105507 18 6 0 0.283524 9.778255 4.193702 19 6 0 1.558984 10.217528 4.182560 20 6 0 2.589619 9.395832 4.384416 21 6 0 3.039725 7.615076 6.291401 22 6 0 2.290646 6.927843 7.363309 23 6 0 1.090270 5.482045 8.895677 24 6 0 1.333319 6.743639 9.357393 25 6 0 0.942634 7.293546 10.668636 26 6 0 0.246462 6.522510 11.606333 27 6 0 -0.113428 7.052223 12.832473 28 6 0 0.220981 8.374236 13.142776 29 6 0 0.916164 9.154764 12.215199 30 6 0 1.270925 8.614290 10.991167 31 6 0 -0.149476 8.927615 14.412411 32 1 0 4.412997 5.519302 0.476832 33 1 0 5.925049 8.892369 2.399091 34 1 0 0.837734 6.466642 4.694982 35 1 0 -0.579333 10.398493 4.430262 36 1 0 3.646803 8.420240 6.691232 37 1 0 0.580775 4.667170 9.387395 38 1 0 -0.020555 5.496305 11.382937 39 1 0 -0.652531 6.446824 13.551708 40 1 0 1.175170 10.179300 12.455974 41 1 0 1.809353 9.212515 10.267244 42 1 0 5.278845 8.256603 4.810843 43 1 0 5.595462 6.522485 5.016052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245951 0.000000 3 F 5.951868 5.292234 0.000000 4 O 2.845867 4.923670 4.201599 0.000000 5 H 3.744511 5.126791 4.313180 0.981536 0.000000 6 N 7.596809 7.041421 4.061741 4.797189 4.075667 7 N 5.585368 6.055044 4.040853 2.739861 1.910399 8 N 5.634123 6.204148 2.977312 2.938889 2.485855 9 N 2.562883 5.662667 5.325457 4.204162 5.167988 10 N 9.352161 11.780631 12.254196 11.749506 12.726778 11 C 6.837295 6.569710 4.512857 4.002325 3.132812 12 C 6.900954 6.794239 3.014786 4.231941 3.728409 13 C 4.671461 6.139848 2.757940 2.414677 2.476549 14 C 3.356369 4.910919 2.959343 1.379081 1.913828 15 C 3.719782 3.692169 2.415559 2.485976 2.958832 16 C 3.617631 2.337403 3.602868 2.807098 3.190176 17 C 4.739236 1.344653 3.988997 4.125381 4.396617 18 C 5.669235 2.401949 3.558809 5.043778 5.341413 19 C 5.855496 3.583280 2.339818 4.857270 5.126045 20 C 5.130167 4.058346 1.353599 3.791061 4.065826 21 C 2.869490 4.873911 3.238080 2.400696 3.214699 22 C 1.743800 5.046028 4.663081 2.909009 3.875531 23 C 1.714968 6.074436 7.058703 4.514533 5.441516 24 C 2.543188 6.206802 6.650004 4.946356 5.920683 25 C 3.989215 7.223477 7.696139 6.400994 7.377692 26 C 4.705695 8.068159 9.029590 7.372767 8.335965 27 C 6.079554 9.154131 10.069327 8.703413 9.673078 28 C 6.767523 9.479920 9.958049 9.170702 10.148295 29 C 6.299394 8.779622 8.772703 8.418676 9.386746 30 C 4.984025 7.641730 7.563684 7.035006 8.002547 31 C 8.197059 10.736471 11.212575 10.596773 11.574233 32 H 7.352429 6.861637 5.487215 4.584158 3.633283 33 H 7.406472 7.252863 2.737591 4.923442 4.573422 34 H 3.017634 2.587233 4.482402 2.439868 2.839500 35 H 6.319288 2.661156 4.490200 6.026308 6.368589 36 H 3.733828 5.619448 3.028750 3.327183 4.060482 37 H 2.444679 6.689685 8.095912 5.282431 6.154314 38 H 4.431511 8.051073 9.368432 7.234357 8.165409 39 H 6.775448 9.895270 11.082034 9.497842 10.454987 40 H 7.123141 9.273343 8.913080 9.030843 9.981011 41 H 4.918537 7.250877 6.642402 6.581314 7.521474 42 H 5.267468 6.497753 2.223923 3.351864 3.512632 43 H 4.666294 6.967007 3.798556 2.601282 2.690458 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197794 6.630625 6.149574 0.000000 10 N 15.698824 14.237267 13.665022 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830940 15.431815 12 C 1.321305 2.197955 1.339576 7.200844 14.602669 13 C 3.608948 2.433212 1.453655 4.892262 12.323727 14 C 4.483193 2.890335 2.442518 3.774902 11.368319 15 C 4.964563 3.795849 3.315033 3.604258 10.971805 16 C 5.587190 4.289733 4.231787 4.024558 11.128578 17 C 6.168154 5.235853 5.156000 4.838899 11.391258 18 C 6.431896 5.899145 5.522107 5.126750 11.274921 19 C 5.688354 5.399734 4.754702 5.073120 11.463693 20 C 4.802537 4.315968 3.553868 4.522280 11.463098 21 C 5.792969 4.353254 3.768779 2.409296 9.945580 22 C 7.090663 5.402203 5.044669 1.299105 8.870257 23 C 9.187264 7.247408 7.169115 2.303202 7.766191 24 C 9.310070 7.570345 7.251765 1.377653 6.860294 25 C 10.641124 8.983554 8.579179 2.458622 5.385850 26 C 11.817307 10.044951 9.752072 3.743089 4.826389 27 C 13.052230 11.344987 10.983864 4.878467 3.505831 28 C 13.232861 11.694428 11.182839 5.072184 2.591206 29 C 12.202511 10.805758 10.184537 4.219951 3.506281 30 C 10.875397 9.433794 8.845832 2.835799 4.827456 31 C 14.591877 13.099004 12.550754 6.472170 1.157525 32 H 2.150521 2.099984 3.132929 8.589193 16.196244 33 H 2.149191 3.226975 2.128950 7.345698 14.520862 34 H 5.902468 4.280872 4.497689 4.101658 11.203222 35 H 7.463940 6.980638 6.605422 5.586000 11.055648 36 H 6.046473 4.896411 4.044288 2.566766 9.704617 37 H 10.040481 8.017374 8.055468 3.346273 7.734408 38 H 11.857231 9.960717 9.809704 4.102906 5.626905 39 H 13.960141 12.182616 11.890708 5.843229 3.488311 40 H 12.521696 11.278945 10.552423 4.848550 3.489127 41 H 10.100620 8.806555 8.111324 2.457409 5.644117 42 H 3.934461 3.309119 2.068723 4.954290 12.123457 43 H 4.151325 2.778076 2.083242 5.079193 12.380203 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481928 2.538632 0.000000 14 C 4.070878 3.611977 1.516218 0.000000 15 C 4.720409 4.144183 2.695959 1.568027 0.000000 16 C 5.116123 5.057276 3.898165 2.589648 1.478377 17 C 5.834107 5.739328 4.984117 3.819861 2.449500 18 C 6.396812 5.871464 5.300932 4.368287 2.816579 19 C 5.874143 4.961437 4.502991 3.884629 2.437678 20 C 4.942290 3.921704 3.176061 2.672463 1.468742 21 C 5.500247 4.800079 2.594256 1.467357 1.580396 22 C 6.622996 6.176981 3.871094 2.617111 2.687367 23 C 8.502924 8.397724 6.064537 4.789384 4.902355 24 C 8.808754 8.382775 6.024635 4.833283 4.740763 25 C 10.211153 9.655187 7.301417 6.185114 5.972649 26 C 11.292215 10.882423 8.499446 7.339254 7.181317 27 C 12.584873 12.072716 9.697367 8.585150 8.354883 28 C 12.902896 12.175634 9.859338 8.844174 8.507543 29 C 11.977557 11.100245 8.855168 7.920854 7.522599 30 C 10.613631 9.797195 7.528506 6.552871 6.197471 31 C 14.299353 13.510944 11.215796 10.236607 9.862928 32 H 1.080589 3.137197 4.464568 4.892094 5.500276 33 H 3.150964 1.079889 2.879938 4.054631 4.431493 34 H 5.195469 5.483874 4.174849 2.766727 2.218490 35 H 7.452656 6.918531 6.345356 5.378023 3.813724 36 H 5.973170 4.902599 2.750844 2.174911 2.208852 37 H 9.268205 9.315229 7.001955 5.728533 5.882088 38 H 11.217594 11.003685 8.618667 7.404146 7.349968 39 H 13.432577 13.013958 10.621407 9.482138 9.287104 40 H 12.407874 11.373692 9.223809 8.393316 7.924221 41 H 9.942432 8.981343 6.797582 5.919203 5.502520 42 H 4.148714 2.668300 1.085132 2.174787 2.907815 43 H 3.892976 3.180752 1.092709 2.117050 3.557990 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411876 1.446120 0.000000 19 C 2.772644 2.378496 1.349031 0.000000 20 C 2.436816 2.723920 2.345356 1.333469 0.000000 21 C 2.638987 3.743033 4.083666 3.662317 2.647694 22 C 3.118490 4.179485 4.711666 4.634061 3.879969 23 C 4.785092 5.670677 6.420033 6.697609 6.157699 24 C 4.861902 5.630182 6.080680 6.236805 5.774333 25 C 6.107098 6.701595 6.966561 7.141341 6.828147 26 C 7.154744 7.721270 8.096193 8.395730 8.118033 27 C 8.359715 8.824967 9.067369 9.361470 9.174347 28 C 8.657864 9.038244 9.058758 9.245186 9.130333 29 C 7.822363 8.191423 8.070526 8.128098 8.011225 30 C 6.520988 6.991119 6.966728 7.000749 6.782251 31 C 10.017323 10.326003 10.263191 10.451439 10.405891 32 H 5.663529 6.312492 7.000454 6.629566 5.798397 33 H 5.513544 6.102901 5.986002 4.898911 3.914087 34 H 1.081343 2.108008 3.394880 3.853820 3.427202 35 H 3.307634 2.181819 1.088659 2.160209 3.324107 36 H 3.477830 4.397209 4.403806 3.725946 2.718607 37 H 5.620951 6.456379 7.292873 7.671615 7.171158 38 H 7.189807 7.816909 8.373330 8.753875 8.426068 39 H 9.206779 9.664208 9.977320 10.338760 10.161075 40 H 8.326467 8.617454 8.319917 8.282401 8.231922 41 H 5.995500 6.455061 6.287776 6.172205 5.937178 42 H 4.304684 5.236434 5.258281 4.251745 2.951545 43 H 4.680525 5.870304 6.284344 5.535450 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365237 0.000000 25 C 4.864294 3.588323 2.539039 1.474582 0.000000 26 C 6.102829 4.727181 3.023613 2.507566 1.399438 27 C 7.283186 5.975516 4.405986 3.776835 2.419854 28 C 7.447347 6.306965 5.211361 4.269107 2.794645 29 C 6.478543 5.512641 4.953625 3.762260 2.420059 30 C 5.120047 4.128594 3.772887 2.484441 1.398630 31 C 8.822956 7.722896 6.621426 5.702775 4.228325 32 H 6.331458 7.342474 9.050903 9.478807 10.911656 33 H 5.010654 6.458460 8.786980 8.609238 9.786014 34 H 2.952325 3.073049 4.321926 4.696851 6.031528 35 H 4.930399 5.374472 6.848282 6.425949 7.132629 36 H 1.084756 2.125582 4.475313 3.907891 4.939809 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852665 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932082 6.144225 5.894670 4.629254 3.402385 41 H 4.457908 3.726152 4.039144 2.673909 2.143539 42 H 2.759940 4.148496 6.475199 6.207041 7.351459 43 H 3.058114 4.073787 6.035789 6.087857 7.361729 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384276 0.000000 31 C 3.716904 2.452468 1.433680 2.452534 3.717610 32 H 11.926116 13.247650 13.643672 12.776294 11.401878 33 H 11.074109 12.194457 12.175041 11.023328 9.775580 34 H 6.936822 8.213792 8.682427 7.986602 6.666483 35 H 8.197632 9.056033 8.980313 8.024252 7.046439 36 H 6.270718 7.329777 7.304847 6.205652 4.916491 37 H 2.911655 4.247230 5.289109 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631955 9.740313 9.747663 8.640843 7.374807 43 H 8.487850 9.693734 9.917543 8.980670 7.666764 31 32 33 34 35 31 C 0.000000 32 H 15.054339 0.000000 33 H 13.461833 4.166409 0.000000 34 H 10.072706 5.610058 6.085724 0.000000 35 H 10.099087 8.022436 6.978613 4.187793 0.000000 36 H 8.618919 6.900817 4.882191 3.961367 5.185142 37 H 6.628382 9.737052 9.759609 5.032183 7.665969 38 H 4.579107 11.772852 11.295705 6.812265 8.525454 39 H 2.673611 14.052482 13.176726 8.981252 9.940917 40 H 2.673770 13.255148 11.196358 8.609919 8.218174 41 H 4.593538 10.782901 8.885340 6.287604 6.417377 42 H 11.050205 5.198669 2.576495 4.789661 6.249063 43 H 11.272999 4.796782 3.545908 4.768876 7.314006 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634079 2.243045 0.000000 39 H 8.333353 4.693583 2.450806 0.000000 40 H 6.514254 6.336645 4.950920 4.297964 0.000000 41 H 4.097777 4.789958 4.289936 4.949507 2.475359 42 H 2.495236 7.476679 8.882303 10.717241 8.887348 43 H 3.194522 6.906368 8.551603 10.578306 9.394877 41 42 43 41 H 0.000000 42 H 6.536318 0.000000 43 H 7.010413 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202196 0.0637653 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4154068911 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000044 -0.000029 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1211 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2139 418. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001050 0.000000134 -0.000000523 2 9 0.000000524 0.000001892 -0.000000534 3 9 0.000001395 -0.000000075 0.000000680 4 8 -0.000000409 0.000000023 -0.000000291 5 1 -0.000000393 0.000000057 -0.000000175 6 7 0.000000899 -0.000000063 0.000000467 7 7 0.000000088 -0.000000129 0.000000086 8 7 0.000000458 -0.000000417 0.000000416 9 7 -0.000000085 -0.000000253 -0.000000030 10 7 -0.000000696 -0.000000425 0.000000260 11 6 0.000000375 0.000000027 0.000000201 12 6 0.000000817 -0.000000416 0.000000498 13 6 0.000000234 -0.000000635 0.000000323 14 6 0.000000009 -0.000000223 0.000000191 15 6 0.000000325 0.000000324 0.000000046 16 6 0.000000405 0.000000961 -0.000000138 17 6 0.000000952 0.000001242 -0.000000100 18 6 0.000001262 0.000001220 0.000000080 19 6 0.000001558 0.000001036 0.000000329 20 6 0.000001064 0.000000002 0.000000592 21 6 0.000000136 -0.000000178 0.000000072 22 6 -0.000000383 -0.000000163 -0.000000118 23 6 -0.000001198 0.000000014 -0.000000664 24 6 -0.000000747 -0.000000116 -0.000000277 25 6 -0.000000725 -0.000000205 -0.000000248 26 6 -0.000001195 -0.000000161 -0.000000443 27 6 -0.000001081 -0.000000013 -0.000000341 28 6 -0.000000697 -0.000000327 -0.000000014 29 6 -0.000000359 -0.000000592 0.000000259 30 6 -0.000000285 -0.000000352 0.000000081 31 6 -0.000000515 -0.000000836 -0.000000807 32 1 0.000000212 0.000000316 -0.000000024 33 1 0.000001237 -0.000000661 0.000000875 34 1 -0.000000090 0.000001033 -0.000000437 35 1 0.000001497 0.000001575 0.000000045 36 1 0.000000351 -0.000000569 0.000000421 37 1 -0.000001593 0.000000165 -0.000000805 38 1 -0.000001517 0.000000007 -0.000000741 39 1 -0.000001451 -0.000000149 -0.000000692 40 1 0.000000122 -0.000000691 0.000000287 41 1 0.000000075 -0.000000484 0.000000208 42 1 0.000000604 -0.000000860 0.000000631 43 1 -0.000000133 -0.000001035 0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001892 RMS 0.000000657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000412 RMS 0.000000084 Search for a local minimum. Step number 123 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 28 108 123 DE= 2.91D-11 DEPred=-9.98D-12 R=-2.91D+00 Trust test=-2.91D+00 RLast= 9.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00032 0.00213 0.00228 0.00413 0.00934 Eigenvalues --- 0.01185 0.01449 0.01543 0.01621 0.01828 Eigenvalues --- 0.01868 0.01955 0.02019 0.02045 0.02106 Eigenvalues --- 0.02123 0.02157 0.02171 0.02181 0.02215 Eigenvalues --- 0.02220 0.02235 0.02257 0.02316 0.02429 Eigenvalues --- 0.02475 0.02544 0.02590 0.02650 0.02767 Eigenvalues --- 0.03305 0.03593 0.04060 0.05347 0.05605 Eigenvalues --- 0.05714 0.05923 0.06606 0.06680 0.07526 Eigenvalues --- 0.07748 0.08564 0.09171 0.10428 0.12681 Eigenvalues --- 0.13221 0.14483 0.15612 0.15894 0.15947 Eigenvalues --- 0.15997 0.16007 0.16009 0.16031 0.16115 Eigenvalues --- 0.16596 0.17792 0.20002 0.20666 0.21411 Eigenvalues --- 0.22019 0.22382 0.22910 0.23177 0.24007 Eigenvalues --- 0.24152 0.24328 0.24458 0.24652 0.24988 Eigenvalues --- 0.25204 0.25855 0.26235 0.27344 0.28484 Eigenvalues --- 0.29339 0.29768 0.30877 0.31895 0.32374 Eigenvalues --- 0.33165 0.33913 0.34436 0.35039 0.35143 Eigenvalues --- 0.35324 0.35379 0.35421 0.35476 0.35541 Eigenvalues --- 0.35603 0.35681 0.35835 0.35940 0.36012 Eigenvalues --- 0.36069 0.36194 0.36644 0.40723 0.42356 Eigenvalues --- 0.42757 0.43493 0.44704 0.46049 0.46612 Eigenvalues --- 0.46904 0.48129 0.48369 0.49417 0.49786 Eigenvalues --- 0.51344 0.51536 0.52323 0.53028 0.54088 Eigenvalues --- 0.54968 0.56500 0.57310 0.59312 0.60645 Eigenvalues --- 0.64925 0.67461 1.33770 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.39611986D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19012 0.80988 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001729 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 -0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 -0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 0.00000 -0.00000 0.00000 -0.00000 2.54103 R4 2.55793 0.00000 0.00000 -0.00000 0.00000 2.55793 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 -0.00000 -0.00000 0.00000 -0.00000 2.60609 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 -0.00000 -0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 -0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 0.00000 0.00000 -0.00000 0.00000 2.53143 R12 2.74701 -0.00000 -0.00000 0.00000 -0.00000 2.74701 R13 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D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 0.00000 0.00000 -0.00000 0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.642389D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733290 5.276099 7.319218 2 9 0 -1.124136 7.878290 3.771867 3 9 0 3.834240 9.718501 3.961277 4 8 0 3.139176 5.677382 4.877616 5 1 0 3.376284 5.429701 3.957917 6 7 0 5.318354 7.406727 0.969476 7 7 0 4.494901 6.002092 2.518927 8 7 0 4.996972 7.113144 3.110062 9 7 0 2.017031 7.547521 8.471826 10 7 0 -0.448378 9.374293 15.437596 11 6 0 4.707961 6.228374 1.237023 12 6 0 5.478136 7.936525 2.169323 13 6 0 4.934107 7.260022 4.554911 14 6 0 3.530504 6.987237 5.059296 15 6 0 2.380854 8.044485 4.920579 16 6 0 1.044654 7.520215 4.566591 17 6 0 0.090937 8.347742 4.105493 18 6 0 0.283532 9.778263 4.193688 19 6 0 1.558993 10.217534 4.182553 20 6 0 2.589624 9.395835 4.384416 21 6 0 3.039719 7.615076 6.291401 22 6 0 2.290636 6.927844 7.363307 23 6 0 1.090252 5.482049 8.895671 24 6 0 1.333311 6.743639 9.357392 25 6 0 0.942632 7.293546 10.668638 26 6 0 0.246487 6.522500 11.606347 27 6 0 -0.113398 7.052212 12.832488 28 6 0 0.220988 8.374233 13.142781 29 6 0 0.916144 9.154770 12.215191 30 6 0 1.270901 8.614297 10.991158 31 6 0 -0.149464 8.927611 14.412417 32 1 0 4.413005 5.519297 0.476836 33 1 0 5.925046 8.892368 2.399098 34 1 0 0.837730 6.466648 4.694973 35 1 0 -0.579326 10.398503 4.430240 36 1 0 3.646798 8.420237 6.691234 37 1 0 0.580750 4.667177 9.387386 38 1 0 -0.020510 5.496287 11.382960 39 1 0 -0.652479 6.446805 13.551734 40 1 0 1.175133 10.179312 12.455959 41 1 0 1.809309 9.212529 10.267225 42 1 0 5.278846 8.256597 4.810850 43 1 0 5.595457 6.522477 5.016058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245949 0.000000 3 F 5.951865 5.292235 0.000000 4 O 2.845868 4.923668 4.201600 0.000000 5 H 3.744512 5.126790 4.313183 0.981536 0.000000 6 N 7.596807 7.041409 4.061744 4.797187 4.075665 7 N 5.585370 6.055043 4.040859 2.739861 1.910399 8 N 5.634124 6.204143 2.977314 2.938889 2.485854 9 N 2.562883 5.662680 5.325453 4.204162 5.167989 10 N 9.352161 11.780658 12.254191 11.749505 12.726778 11 C 6.837294 6.569704 4.512864 4.002324 3.132811 12 C 6.900953 6.794227 3.014785 4.231939 3.728407 13 C 4.671463 6.139846 2.757940 2.414676 2.476547 14 C 3.356370 4.910918 2.959342 1.379081 1.913828 15 C 3.719781 3.692168 2.415559 2.485976 2.958833 16 C 3.617628 2.337403 3.602869 2.807097 3.190177 17 C 4.739234 1.344653 3.988997 4.125380 4.396617 18 C 5.669234 2.401948 3.558809 5.043777 5.341413 19 C 5.855495 3.583281 2.339818 4.857270 5.126047 20 C 5.130165 4.058346 1.353599 3.791061 4.065827 21 C 2.869491 4.873912 3.238077 2.400696 3.214699 22 C 1.743800 5.046033 4.663077 2.909009 3.875532 23 C 1.714968 6.074442 7.058700 4.514534 5.441517 24 C 2.543188 6.206815 6.650000 4.946357 5.920684 25 C 3.989215 7.223496 7.696135 6.400994 7.377693 26 C 4.705695 8.068199 9.029590 7.372767 8.335966 27 C 6.079554 9.154171 10.069327 8.703413 9.673079 28 C 6.767523 9.479944 9.958045 9.170702 10.148295 29 C 6.299394 8.779628 8.772695 8.418677 9.386747 30 C 4.984025 7.641731 7.563676 7.035007 8.002548 31 C 8.197059 10.736497 11.212571 10.596773 11.574233 32 H 7.352429 6.861632 5.487223 4.584157 3.633282 33 H 7.406470 7.252848 2.737584 4.923439 4.573419 34 H 3.017631 2.587233 4.482403 2.439868 2.839501 35 H 6.319288 2.661155 4.490200 6.026308 6.368589 36 H 3.733829 5.619450 3.028744 3.327183 4.060482 37 H 2.444679 6.689688 8.095909 5.282432 6.154315 38 H 4.431512 8.051128 9.368435 7.234357 8.165410 39 H 6.775448 9.895321 11.082035 9.497841 10.454987 40 H 7.123141 9.273337 8.913070 9.030843 9.981012 41 H 4.918537 7.250860 6.642390 6.581315 7.521475 42 H 5.267470 6.497751 2.223921 3.351864 3.512631 43 H 4.666298 6.967005 3.798554 2.601282 2.690456 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197792 6.630625 6.149573 0.000000 10 N 15.698821 14.237266 13.665019 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830940 15.431815 12 C 1.321305 2.197955 1.339576 7.200841 14.602665 13 C 3.608948 2.433211 1.453655 4.892260 12.323722 14 C 4.483191 2.890336 2.442518 3.774901 11.368318 15 C 4.964559 3.795852 3.315033 3.604261 10.971809 16 C 5.587184 4.289735 4.231785 4.024564 11.128589 17 C 6.168144 5.235853 5.155996 4.838910 11.391278 18 C 6.431886 5.899145 5.522103 5.126762 11.274944 19 C 5.688347 5.399737 4.754701 5.073128 11.463707 20 C 4.802533 4.315972 3.553868 4.522283 11.463102 21 C 5.792967 4.353255 3.768779 2.409295 9.945579 22 C 7.090661 5.402205 5.044669 1.299105 8.870257 23 C 9.187263 7.247409 7.169115 2.303202 7.766191 24 C 9.310068 7.570346 7.251764 1.377653 6.860294 25 C 10.641122 8.983554 8.579178 2.458622 5.385850 26 C 11.817305 10.044951 9.752068 3.743090 4.826389 27 C 13.052228 11.344987 10.983860 4.878467 3.505831 28 C 13.232859 11.694428 11.182836 5.072184 2.591206 29 C 12.202508 10.805759 10.184536 4.219951 3.506280 30 C 10.875394 9.433795 8.845832 2.835799 4.827455 31 C 14.591874 13.099004 12.550751 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589193 16.196245 33 H 2.149191 3.226975 2.128950 7.345693 14.520855 34 H 5.902462 4.280874 4.497688 4.101664 11.203232 35 H 7.463929 6.980639 6.605419 5.586016 11.055679 36 H 6.046471 4.896412 4.044287 2.566764 9.704614 37 H 10.040480 8.017375 8.055469 3.346273 7.734409 38 H 11.857229 9.960716 9.809699 4.102906 5.626905 39 H 13.960139 12.182615 11.890703 5.843229 3.488311 40 H 12.521692 11.278946 10.552423 4.848550 3.489127 41 H 10.100617 8.806557 8.111326 2.457409 5.644116 42 H 3.934462 3.309119 2.068723 4.954288 12.123452 43 H 4.151326 2.778073 2.083241 5.079190 12.380195 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070878 3.611975 1.516218 0.000000 15 C 4.720410 4.144179 2.695959 1.568028 0.000000 16 C 5.116121 5.057269 3.898164 2.589648 1.478376 17 C 5.834102 5.739317 4.984115 3.819860 2.449499 18 C 6.396808 5.871453 5.300931 4.368287 2.816579 19 C 5.874142 4.961429 4.502991 3.884630 2.437679 20 C 4.942291 3.921699 3.176061 2.672463 1.468741 21 C 5.500246 4.800076 2.594256 1.467357 1.580396 22 C 6.622996 6.176978 3.871094 2.617111 2.687368 23 C 8.502924 8.397722 6.064537 4.789384 4.902356 24 C 8.808754 8.382773 6.024633 4.833283 4.740765 25 C 10.211153 9.655183 7.301414 6.185113 5.972652 26 C 11.292216 10.882419 8.499439 7.339252 7.181327 27 C 12.584873 12.072711 9.697360 8.585148 8.354892 28 C 12.902895 12.175630 9.859334 8.844173 8.507548 29 C 11.977556 11.100242 8.855168 7.920854 7.522598 30 C 10.613631 9.797192 7.528507 6.552871 6.197468 31 C 14.299352 13.510940 11.215792 10.236606 9.862932 32 H 1.080589 3.137197 4.464567 4.892095 5.500278 33 H 3.150964 1.079889 2.879938 4.054628 4.431486 34 H 5.195468 5.483868 4.174848 2.766726 2.218490 35 H 7.452651 6.918520 6.345356 5.378025 3.813725 36 H 5.973169 4.902597 2.750844 2.174911 2.208852 37 H 9.268205 9.315228 7.001955 5.728534 5.882088 38 H 11.217595 11.003680 8.618657 7.404145 7.349982 39 H 13.432577 13.013953 10.621398 9.482137 9.287116 40 H 12.407873 11.373689 9.223812 8.393315 7.924216 41 H 9.942430 8.981342 6.797587 5.919204 5.502511 42 H 4.148715 2.668300 1.085132 2.174787 2.907816 43 H 3.892975 3.180755 1.092709 2.117050 3.557990 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772645 2.378497 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638987 3.743035 4.083668 3.662319 2.647693 22 C 3.118492 4.179490 4.711670 4.634065 3.879969 23 C 4.785095 5.670682 6.420039 6.697613 6.157699 24 C 4.861909 5.630193 6.080692 6.236812 5.774335 25 C 6.107107 6.701610 6.966578 7.141351 6.828151 26 C 7.154765 7.721302 8.096226 8.395752 8.118043 27 C 8.359735 8.824998 9.067402 9.361492 9.174357 28 C 8.657875 9.038262 9.058779 9.245198 9.130337 29 C 7.822364 8.191426 8.070530 8.128099 8.011223 30 C 6.520986 6.991119 6.966729 7.000747 6.782246 31 C 10.017334 10.326022 10.263212 10.451452 10.405895 32 H 5.663528 6.312489 7.000451 6.629567 5.798400 33 H 5.513534 6.102887 5.985987 4.898898 3.914078 34 H 1.081342 2.108008 3.394880 3.853821 3.427202 35 H 3.307634 2.181819 1.088659 2.160210 3.324107 36 H 3.477831 4.397211 4.403809 3.725948 2.718606 37 H 5.620952 6.456382 7.292876 7.671617 7.171157 38 H 7.189836 7.816952 8.373374 8.753905 8.426084 39 H 9.206805 9.664248 9.977362 10.338788 10.161088 40 H 8.326461 8.617448 8.319911 8.282394 8.231915 41 H 5.995486 6.455045 6.287759 6.172190 5.937166 42 H 4.304684 5.236433 5.258281 4.251746 2.951546 43 H 4.680524 5.870303 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365238 0.000000 25 C 4.864294 3.588323 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447347 6.306965 5.211361 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822956 7.722896 6.621426 5.702775 4.228325 32 H 6.331459 7.342474 9.050904 9.478807 10.911657 33 H 5.010650 6.458456 8.786977 8.609234 9.786009 34 H 2.952325 3.073050 4.321928 4.696857 6.031536 35 H 4.930403 5.374480 6.848291 6.425965 7.132652 36 H 1.084756 2.125581 4.475312 3.907889 4.939806 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064266 4.650159 3.401998 40 H 6.932082 6.144225 5.894670 4.629254 3.402385 41 H 4.457908 3.726152 4.039144 2.673909 2.143539 42 H 2.759940 4.148496 6.475199 6.207038 7.351455 43 H 3.058115 4.073787 6.035789 6.087854 7.361724 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717609 32 H 11.926118 13.247652 13.643673 12.776294 11.401877 33 H 11.074102 12.194450 12.175035 11.023323 9.775576 34 H 6.936841 8.213810 8.682436 7.986603 6.666481 35 H 8.197675 9.056077 8.980342 8.024261 7.046444 36 H 6.270714 7.329773 7.304844 6.205652 4.916492 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631947 9.740304 9.747658 8.640843 7.374807 43 H 8.487837 9.693721 9.917537 8.980671 7.666766 31 32 33 34 35 31 C 0.000000 32 H 15.054340 0.000000 33 H 13.461826 4.166409 0.000000 34 H 10.072716 5.610057 6.085716 0.000000 35 H 10.099117 8.022432 6.978598 4.187793 0.000000 36 H 8.618916 6.900817 4.882188 3.961367 5.185148 37 H 6.628382 9.737052 9.759606 5.032184 7.665975 38 H 4.579107 11.772855 11.295697 6.812294 8.525509 39 H 2.673611 14.052485 13.176718 8.981276 9.940971 40 H 2.673770 13.255147 11.196354 8.609913 8.218171 41 H 4.593538 10.782899 8.885338 6.287592 6.417360 42 H 11.050200 5.198669 2.576495 4.789661 6.249064 43 H 11.272992 4.796780 3.545912 4.768875 7.314007 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634073 2.243045 0.000000 39 H 8.333347 4.693583 2.450806 0.000000 40 H 6.514255 6.336645 4.950920 4.297964 0.000000 41 H 4.097781 4.789958 4.289936 4.949507 2.475359 42 H 2.495236 7.476679 8.882292 10.717230 8.887350 43 H 3.194523 6.906369 8.551584 10.578288 9.394883 41 42 43 41 H 0.000000 42 H 6.536324 0.000000 43 H 7.010424 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202192 0.0637652 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4152273357 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000030 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3308 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2503 775. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001015 0.000000087 -0.000000508 2 9 0.000000723 0.000001939 -0.000000448 3 9 0.000001335 -0.000000129 0.000000683 4 8 -0.000000452 -0.000000010 -0.000000209 5 1 -0.000000404 0.000000073 -0.000000221 6 7 0.000000872 -0.000000156 0.000000457 7 7 0.000000079 -0.000000060 0.000000082 8 7 0.000000412 -0.000000439 0.000000387 9 7 -0.000000236 -0.000000245 0.000000027 10 7 -0.000000660 -0.000000550 -0.000000032 11 6 0.000000371 0.000000069 0.000000129 12 6 0.000000878 -0.000000443 0.000000603 13 6 0.000000223 -0.000000669 0.000000370 14 6 0.000000132 -0.000000160 0.000000135 15 6 0.000000600 0.000000252 0.000000204 16 6 0.000000290 0.000000889 -0.000000221 17 6 0.000000590 0.000001482 -0.000000263 18 6 0.000001383 0.000001239 0.000000128 19 6 0.000001386 0.000000707 0.000000404 20 6 0.000001145 0.000000401 0.000000413 21 6 0.000000120 -0.000000223 0.000000076 22 6 -0.000000356 -0.000000134 -0.000000118 23 6 -0.000001162 0.000000075 -0.000000553 24 6 -0.000000758 -0.000000152 -0.000000323 25 6 -0.000000720 -0.000000237 -0.000000267 26 6 -0.000001181 -0.000000133 -0.000000509 27 6 -0.000001166 -0.000000238 -0.000000478 28 6 -0.000000681 -0.000000385 -0.000000152 29 6 -0.000000211 -0.000000507 0.000000088 30 6 -0.000000240 -0.000000408 0.000000055 31 6 -0.000000653 -0.000000532 -0.000000156 32 1 0.000000197 0.000000322 -0.000000034 33 1 0.000001255 -0.000000641 0.000000855 34 1 -0.000000104 0.000000888 -0.000000414 35 1 0.000001550 0.000001548 0.000000081 36 1 0.000000362 -0.000000557 0.000000398 37 1 -0.000001566 0.000000172 -0.000000818 38 1 -0.000001558 0.000000033 -0.000000748 39 1 -0.000001526 -0.000000136 -0.000000670 40 1 0.000000157 -0.000000661 0.000000335 41 1 0.000000115 -0.000000500 0.000000257 42 1 0.000000607 -0.000000855 0.000000625 43 1 -0.000000132 -0.000001017 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001939 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000020 Search for a local minimum. Step number 124 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 28 108 124 DE= -1.32D-11 DEPred=-3.64D-11 R= 3.62D-01 Trust test= 3.62D-01 RLast= 6.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00114 0.00207 0.00234 0.00387 0.00954 Eigenvalues --- 0.01183 0.01425 0.01544 0.01618 0.01828 Eigenvalues --- 0.01869 0.01954 0.02014 0.02056 0.02103 Eigenvalues --- 0.02122 0.02168 0.02174 0.02180 0.02214 Eigenvalues --- 0.02222 0.02235 0.02261 0.02315 0.02437 Eigenvalues --- 0.02477 0.02545 0.02589 0.02648 0.02764 Eigenvalues --- 0.03361 0.03582 0.04162 0.05284 0.05605 Eigenvalues --- 0.05718 0.05935 0.06605 0.06695 0.07545 Eigenvalues --- 0.07757 0.08614 0.09188 0.10377 0.12575 Eigenvalues --- 0.13233 0.14520 0.15538 0.15894 0.15947 Eigenvalues --- 0.16000 0.16008 0.16020 0.16033 0.16112 Eigenvalues --- 0.16559 0.17798 0.19930 0.20478 0.21369 Eigenvalues --- 0.22015 0.22319 0.22919 0.23069 0.24007 Eigenvalues --- 0.24119 0.24337 0.24476 0.24637 0.24989 Eigenvalues --- 0.25189 0.25894 0.26242 0.27254 0.28451 Eigenvalues --- 0.29388 0.29764 0.30860 0.31884 0.32400 Eigenvalues --- 0.33165 0.33908 0.34445 0.35040 0.35146 Eigenvalues --- 0.35329 0.35380 0.35420 0.35476 0.35541 Eigenvalues --- 0.35609 0.35673 0.35825 0.35930 0.36013 Eigenvalues --- 0.36058 0.36196 0.36664 0.40740 0.42368 Eigenvalues --- 0.42757 0.43805 0.44551 0.46053 0.46535 Eigenvalues --- 0.46899 0.48127 0.48364 0.49375 0.49710 Eigenvalues --- 0.51177 0.51477 0.52332 0.52859 0.53926 Eigenvalues --- 0.54731 0.56488 0.57247 0.59306 0.60640 Eigenvalues --- 0.64927 0.67593 1.35867 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-4.57183990D-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: 0.95561 0.04439 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001836 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 -0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 0.00000 0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 -0.00000 -0.00000 0.00000 0.00000 2.55793 R5 1.85483 0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 0.00000 -0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 -0.00000 0.00000 0.00000 2.45495 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 0.00000 -0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 -0.00000 -0.00000 0.00000 0.00000 2.06492 R21 2.96314 -0.00000 -0.00000 0.00000 0.00000 2.96314 R22 2.77290 -0.00000 0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 0.00000 0.00000 -0.00000 0.00000 2.79373 R24 2.77552 0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98652 -0.00000 -0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 -0.00000 0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 -0.00000 -0.00000 0.00000 0.00000 2.54930 R30 2.05727 -0.00000 -0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 0.00000 -0.00000 0.00000 0.00000 2.51989 R32 2.79168 0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 -0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 0.00000 0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 -0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 0.00000 0.00000 2.70926 R45 2.61590 -0.00000 -0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55365 -0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 0.00000 -0.00000 0.00000 0.00000 1.86980 A3 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-0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 -0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 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 0.000084 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.306389D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733262 5.276110 7.319211 2 9 0 -1.124132 7.878270 3.771827 3 9 0 3.834235 9.718506 3.961283 4 8 0 3.139177 5.677384 4.877621 5 1 0 3.376288 5.429702 3.957923 6 7 0 5.318366 7.406730 0.969487 7 7 0 4.494909 6.002095 2.518936 8 7 0 4.996976 7.113149 3.110072 9 7 0 2.017024 7.547524 8.471827 10 7 0 -0.448341 9.374282 15.437616 11 6 0 4.707974 6.228376 1.237033 12 6 0 5.478142 7.936530 2.169334 13 6 0 4.934104 7.260028 4.554920 14 6 0 3.530500 6.987241 5.059299 15 6 0 2.380846 8.044484 4.920572 16 6 0 1.044651 7.520207 4.566575 17 6 0 0.090935 8.347729 4.105464 18 6 0 0.283523 9.778250 4.193655 19 6 0 1.558982 10.217528 4.182532 20 6 0 2.589615 9.395834 4.384409 21 6 0 3.039705 7.615082 6.291400 22 6 0 2.290621 6.927850 7.363304 23 6 0 1.090230 5.482058 8.895666 24 6 0 1.333300 6.743644 9.357391 25 6 0 0.942631 7.293547 10.668641 26 6 0 0.246479 6.522504 11.606348 27 6 0 -0.113397 7.052213 12.832494 28 6 0 0.221006 8.374228 13.142793 29 6 0 0.916168 9.154763 12.215206 30 6 0 1.270915 8.614293 10.991168 31 6 0 -0.149436 8.927603 14.412434 32 1 0 4.413022 5.519298 0.476846 33 1 0 5.925050 8.892373 2.399109 34 1 0 0.837730 6.466641 4.694958 35 1 0 -0.579340 10.398487 4.430196 36 1 0 3.646779 8.420247 6.691234 37 1 0 0.580722 4.667187 9.387379 38 1 0 -0.020531 5.496296 11.382956 39 1 0 -0.652483 6.446809 13.551737 40 1 0 1.175170 10.179301 12.455979 41 1 0 1.809328 9.212523 10.267238 42 1 0 5.278840 8.256605 4.810859 43 1 0 5.595453 6.522486 5.016072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245938 0.000000 3 F 5.951860 5.292235 0.000000 4 O 2.845870 4.923665 4.201600 0.000000 5 H 3.744513 5.126782 4.313185 0.981536 0.000000 6 N 7.596808 7.041395 4.061748 4.797188 4.075666 7 N 5.585372 6.055029 4.040861 2.739861 1.910400 8 N 5.634127 6.204135 2.977316 2.938889 2.485855 9 N 2.562883 5.662707 5.325450 4.204161 5.167988 10 N 9.352161 11.780720 12.254190 11.749504 12.726777 11 C 6.837295 6.569687 4.512867 4.002324 3.132812 12 C 6.900956 6.794218 3.014789 4.231940 3.728408 13 C 4.671469 6.139843 2.757939 2.414676 2.476548 14 C 3.356372 4.910917 2.959341 1.379081 1.913828 15 C 3.719775 3.692168 2.415558 2.485976 2.958832 16 C 3.617619 2.337402 3.602869 2.807096 3.190173 17 C 4.739224 1.344653 3.988998 4.125378 4.396611 18 C 5.669225 2.401948 3.558809 5.043776 5.341408 19 C 5.855488 3.583281 2.339818 4.857270 5.126044 20 C 5.130159 4.058346 1.353599 3.791061 4.065827 21 C 2.869491 4.873915 3.238072 2.400695 3.214699 22 C 1.743800 5.046042 4.663073 2.909009 3.875531 23 C 1.714968 6.074451 7.058696 4.514534 5.441517 24 C 2.543188 6.206841 6.649997 4.946356 5.920684 25 C 3.989215 7.223534 7.696132 6.400993 7.377693 26 C 4.705695 8.068233 9.029586 7.372767 8.335965 27 C 6.079554 9.154214 10.069324 8.703412 9.673078 28 C 6.767523 9.479998 9.958043 9.170701 10.148294 29 C 6.299394 8.779687 8.772694 8.418675 9.386745 30 C 4.984025 7.641784 7.563675 7.035005 8.002547 31 C 8.197059 10.736556 11.212569 10.596771 11.574232 32 H 7.352429 6.861613 5.487226 4.584157 3.633283 33 H 7.406473 7.252842 2.737588 4.923440 4.573421 34 H 3.017622 2.587232 4.482404 2.439866 2.839496 35 H 6.319279 2.661154 4.490200 6.026307 6.368584 36 H 3.733832 5.619454 3.028737 3.327183 4.060482 37 H 2.444679 6.689693 8.095905 5.282433 6.154316 38 H 4.431512 8.051149 9.368431 7.234357 8.165410 39 H 6.775448 9.895360 11.082032 9.497841 10.454987 40 H 7.123141 9.273404 8.913069 9.030840 9.981010 41 H 4.918536 7.250915 6.642389 6.581312 7.521473 42 H 5.267475 6.497751 2.223919 3.351864 3.512632 43 H 4.666307 6.967002 3.798554 2.601280 2.690456 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197791 6.630624 6.149570 0.000000 10 N 15.698819 14.237263 13.665012 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431814 12 C 1.321305 2.197955 1.339576 7.200839 14.602659 13 C 3.608948 2.433211 1.453655 4.892256 12.323711 14 C 4.483190 2.890335 2.442518 3.774900 11.368316 15 C 4.964557 3.795849 3.315032 3.604268 10.971822 16 C 5.587178 4.289728 4.231781 4.024581 11.128619 17 C 6.168133 5.235842 5.155989 4.838933 11.391326 18 C 6.431875 5.899136 5.522097 5.126785 11.274993 19 C 5.688340 5.399730 4.754697 5.073142 11.463740 20 C 4.802531 4.315969 3.553867 4.522289 11.463116 21 C 5.792966 4.353254 3.768779 2.409295 9.945578 22 C 7.090660 5.402204 5.044669 1.299105 8.870257 23 C 9.187263 7.247410 7.169116 2.303202 7.766191 24 C 9.310068 7.570345 7.251762 1.377653 6.860294 25 C 10.641121 8.983553 8.579174 2.458622 5.385850 26 C 11.817305 10.044950 9.752066 3.743089 4.826389 27 C 13.052228 11.344985 10.983857 4.878467 3.505832 28 C 13.232857 11.694426 11.182831 5.072183 2.591206 29 C 12.202506 10.805755 10.184530 4.219951 3.506280 30 C 10.875392 9.433792 8.845826 2.835799 4.827455 31 C 14.591872 13.099001 12.550745 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589193 16.196247 33 H 2.149191 3.226975 2.128950 7.345691 14.520847 34 H 5.902457 4.280868 4.497684 4.101680 11.203261 35 H 7.463917 6.980629 6.605413 5.586044 11.055743 36 H 6.046470 4.896412 4.044287 2.566760 9.704607 37 H 10.040481 8.017377 8.055470 3.346273 7.734409 38 H 11.857230 9.960716 9.809699 4.102906 5.626906 39 H 13.960139 12.182614 11.890701 5.843229 3.488311 40 H 12.521689 11.278941 10.552415 4.848549 3.489127 41 H 10.100614 8.806552 8.111319 2.457409 5.644116 42 H 3.934462 3.309119 2.068723 4.954283 12.123439 43 H 4.151326 2.778073 2.083241 5.079183 12.380177 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070877 3.611974 1.516218 0.000000 15 C 4.720407 4.144178 2.695960 1.568028 0.000000 16 C 5.116113 5.057265 3.898163 2.589647 1.478376 17 C 5.834089 5.739310 4.984113 3.819860 2.449500 18 C 6.396796 5.871446 5.300930 4.368287 2.816579 19 C 5.874134 4.961425 4.502991 3.884631 2.437680 20 C 4.942288 3.921698 3.176061 2.672463 1.468741 21 C 5.500245 4.800076 2.594257 1.467357 1.580396 22 C 6.622995 6.176978 3.871094 2.617111 2.687369 23 C 8.502925 8.397723 6.064538 4.789385 4.902356 24 C 8.808754 8.382771 6.024630 4.833283 4.740770 25 C 10.211153 9.655181 7.301409 6.185112 5.972660 26 C 11.292216 10.882417 8.499435 7.339252 7.181333 27 C 12.584873 12.072709 9.697354 8.585147 8.354899 28 C 12.902895 12.175626 9.859325 8.844171 8.507558 29 C 11.977555 11.100236 8.855157 7.920851 7.522611 30 C 10.613629 9.797187 7.528497 6.552869 6.197480 31 C 14.299352 13.510935 11.215782 10.236604 9.862944 32 H 1.080589 3.137197 4.464567 4.892094 5.500274 33 H 3.150964 1.079889 2.879938 4.054628 4.431486 34 H 5.195460 5.483865 4.174847 2.766726 2.218490 35 H 7.452638 6.918513 6.345356 5.378025 3.813725 36 H 5.973168 4.902596 2.750845 2.174911 2.208852 37 H 9.268207 9.315229 7.001958 5.728535 5.882086 38 H 11.217596 11.003680 8.618656 7.404145 7.349985 39 H 13.432578 13.013951 10.621393 9.482136 9.287123 40 H 12.407871 11.373682 9.223798 8.393312 7.924231 41 H 9.942428 8.981336 6.797575 5.919201 5.502525 42 H 4.148715 2.668300 1.085132 2.174787 2.907817 43 H 3.892975 3.180754 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411875 1.446119 0.000000 19 C 2.772645 2.378497 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743038 4.083672 3.662320 2.647692 22 C 3.118497 4.179497 4.711677 4.634068 3.879969 23 C 4.785098 5.670687 6.420043 6.697614 6.157698 24 C 4.861923 5.630213 6.080710 6.236824 5.774339 25 C 6.107127 6.701640 6.966608 7.141370 6.828158 26 C 7.154781 7.721327 8.096250 8.395767 8.118049 27 C 8.359755 8.825030 9.067434 9.361512 9.174365 28 C 8.657902 9.038304 9.058822 9.245226 9.130349 29 C 7.822394 8.191473 8.070580 8.128132 8.011238 30 C 6.521014 6.991161 6.966773 7.000776 6.782260 31 C 10.017363 10.326068 10.263260 10.451483 10.405909 32 H 5.663519 6.312474 7.000437 6.629557 5.798396 33 H 5.513532 6.102882 5.985983 4.898896 3.914078 34 H 1.081343 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160209 3.324107 36 H 3.477832 4.397214 4.403812 3.725949 2.718604 37 H 5.620953 6.456385 7.292877 7.671617 7.171155 38 H 7.189846 7.816968 8.373388 8.753913 8.426086 39 H 9.206823 9.664276 9.977390 10.338805 10.161095 40 H 8.326494 8.617501 8.319968 8.282433 8.231933 41 H 5.995517 6.455091 6.287809 6.172224 5.937182 42 H 4.304684 5.236433 5.258283 4.251747 2.951547 43 H 4.680523 5.870301 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615456 2.219634 1.365237 0.000000 25 C 4.864293 3.588323 2.539039 1.474582 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975516 4.405987 3.776835 2.419854 28 C 7.447346 6.306965 5.211362 4.269107 2.794645 29 C 6.478542 5.512641 4.953626 3.762260 2.420059 30 C 5.120045 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331457 7.342474 9.050904 9.478808 10.911658 33 H 5.010650 6.458456 8.786978 8.609232 9.786005 34 H 2.952327 3.073056 4.321933 4.696871 6.031556 35 H 4.930407 5.374489 6.848297 6.425989 7.132689 36 H 1.084756 2.125580 4.475312 3.907886 4.939802 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064266 4.650159 3.401998 40 H 6.932081 6.144224 5.894670 4.629253 3.402385 41 H 4.457907 3.726151 4.039144 2.673909 2.143539 42 H 2.759941 4.148496 6.475199 6.207035 7.351449 43 H 3.058116 4.073787 6.035792 6.087849 7.361714 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717610 32 H 11.926119 13.247654 13.643674 12.776294 11.401878 33 H 11.074100 12.194447 12.175029 11.023316 9.775570 34 H 6.936858 8.213831 8.682462 7.986631 6.666507 35 H 8.197706 9.056118 8.980397 8.024325 7.046500 36 H 6.270711 7.329769 7.304838 6.205644 4.916484 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631942 9.740297 9.747648 8.640830 7.374796 43 H 8.487830 9.693711 9.917521 8.980652 7.666750 31 32 33 34 35 31 C 0.000000 32 H 15.054341 0.000000 33 H 13.461819 4.166409 0.000000 34 H 10.072744 5.610049 6.085714 0.000000 35 H 10.099178 8.022416 6.978594 4.187793 0.000000 36 H 8.618909 6.900815 4.882187 3.961369 5.185153 37 H 6.628382 9.737054 9.759607 5.032186 7.665977 38 H 4.579107 11.772857 11.295697 6.812304 8.525528 39 H 2.673611 14.052487 13.176715 8.981294 9.941007 40 H 2.673770 13.255148 11.196346 8.609945 8.218245 41 H 4.593538 10.782899 8.885331 6.287620 6.417422 42 H 11.050188 5.198669 2.576495 4.789661 6.249067 43 H 11.272975 4.796781 3.545912 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634071 2.243046 0.000000 39 H 8.333343 4.693583 2.450806 0.000000 40 H 6.514246 6.336645 4.950920 4.297964 0.000000 41 H 4.097772 4.789958 4.289936 4.949507 2.475359 42 H 2.495237 7.476681 8.882290 10.717224 8.887334 43 H 3.194525 6.906373 8.551582 10.578280 9.394860 41 42 43 41 H 0.000000 42 H 6.536311 0.000000 43 H 7.010405 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202186 0.0637651 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4148043756 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000008 0.000003 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2931. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2068 296. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3184. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2253 208. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000934 0.000000096 -0.000000519 2 9 0.000000456 0.000001908 -0.000000502 3 9 0.000001195 -0.000000132 0.000000693 4 8 -0.000000437 0.000000013 -0.000000202 5 1 -0.000000389 0.000000110 -0.000000199 6 7 0.000000877 -0.000000083 0.000000460 7 7 0.000000078 -0.000000102 0.000000080 8 7 0.000000423 -0.000000470 0.000000290 9 7 -0.000000350 -0.000000216 -0.000000121 10 7 -0.000000676 -0.000000556 -0.000000070 11 6 0.000000332 0.000000046 0.000000208 12 6 0.000000904 -0.000000396 0.000000626 13 6 0.000000300 -0.000000656 0.000000372 14 6 -0.000000037 -0.000000253 0.000000058 15 6 0.000000369 0.000000433 0.000000000 16 6 0.000000462 0.000000893 -0.000000149 17 6 0.000000971 0.000001123 -0.000000062 18 6 0.000001246 0.000001368 0.000000095 19 6 0.000001761 0.000000806 0.000000432 20 6 0.000001149 0.000000160 0.000000364 21 6 0.000000081 -0.000000208 0.000000148 22 6 -0.000000317 -0.000000153 -0.000000042 23 6 -0.000001180 0.000000007 -0.000000584 24 6 -0.000000670 -0.000000103 -0.000000265 25 6 -0.000000724 -0.000000225 -0.000000230 26 6 -0.000001160 -0.000000139 -0.000000486 27 6 -0.000001162 -0.000000287 -0.000000487 28 6 -0.000000671 -0.000000423 -0.000000228 29 6 -0.000000220 -0.000000483 0.000000026 30 6 -0.000000252 -0.000000388 0.000000049 31 6 -0.000000680 -0.000000480 -0.000000025 32 1 0.000000196 0.000000322 -0.000000037 33 1 0.000001250 -0.000000664 0.000000840 34 1 -0.000000087 0.000001060 -0.000000438 35 1 0.000001447 0.000001625 0.000000125 36 1 0.000000374 -0.000000576 0.000000405 37 1 -0.000001576 0.000000158 -0.000000802 38 1 -0.000001531 0.000000020 -0.000000733 39 1 -0.000001510 -0.000000141 -0.000000651 40 1 0.000000125 -0.000000638 0.000000332 41 1 0.000000093 -0.000000499 0.000000256 42 1 0.000000599 -0.000000866 0.000000627 43 1 -0.000000128 -0.000001010 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001908 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000058 Search for a local minimum. Step number 125 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 28 108 125 DE= 1.36D-12 DEPred=-2.31D-12 R=-5.92D-01 Trust test=-5.92D-01 RLast= 4.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00030 0.00229 0.00333 0.00377 0.00950 Eigenvalues --- 0.01194 0.01458 0.01545 0.01618 0.01828 Eigenvalues --- 0.01869 0.01958 0.02015 0.02050 0.02102 Eigenvalues --- 0.02123 0.02170 0.02175 0.02191 0.02215 Eigenvalues --- 0.02220 0.02235 0.02258 0.02318 0.02447 Eigenvalues --- 0.02474 0.02545 0.02588 0.02648 0.02855 Eigenvalues --- 0.03340 0.03506 0.04144 0.05299 0.05612 Eigenvalues --- 0.05731 0.05950 0.06610 0.06695 0.07561 Eigenvalues --- 0.07775 0.08671 0.09230 0.10414 0.12612 Eigenvalues --- 0.13297 0.14640 0.15571 0.15893 0.15948 Eigenvalues --- 0.16000 0.16008 0.16027 0.16048 0.16113 Eigenvalues --- 0.16585 0.17794 0.19980 0.20535 0.21359 Eigenvalues --- 0.22019 0.22328 0.22929 0.23112 0.24011 Eigenvalues --- 0.24122 0.24373 0.24479 0.24631 0.24991 Eigenvalues --- 0.25189 0.25935 0.26295 0.27270 0.28469 Eigenvalues --- 0.29449 0.29847 0.31038 0.31898 0.32384 Eigenvalues --- 0.33175 0.33917 0.34465 0.35042 0.35153 Eigenvalues --- 0.35348 0.35383 0.35420 0.35477 0.35541 Eigenvalues --- 0.35618 0.35688 0.35827 0.36002 0.36038 Eigenvalues --- 0.36088 0.36201 0.36762 0.40721 0.42362 Eigenvalues --- 0.42758 0.44136 0.44661 0.46069 0.46558 Eigenvalues --- 0.46898 0.48128 0.48481 0.49329 0.49750 Eigenvalues --- 0.51204 0.51497 0.52355 0.52841 0.53959 Eigenvalues --- 0.54764 0.56489 0.57278 0.59331 0.60660 Eigenvalues --- 0.64935 0.67920 1.39554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-7.50110528D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.07995 0.92005 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001167 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 0.00000 -0.00000 0.00000 3.24082 R3 2.54103 0.00000 0.00000 -0.00000 0.00000 2.54103 R4 2.55793 -0.00000 -0.00000 0.00000 0.00000 2.55793 R5 1.85483 -0.00000 0.00000 -0.00000 0.00000 1.85483 R6 2.60609 -0.00000 -0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 -0.00000 0.00000 -0.00000 2.49691 R9 2.56053 -0.00000 0.00000 -0.00000 0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 0.00000 0.00000 2.49263 R11 2.53143 -0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 -0.00000 0.00000 -0.00000 0.00000 2.74701 R13 2.45495 -0.00000 -0.00000 0.00000 -0.00000 2.45495 R14 2.60339 0.00000 0.00000 -0.00000 0.00000 2.60339 R15 2.18741 0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R18 2.86524 0.00000 0.00000 -0.00000 0.00000 2.86524 R19 2.05060 -0.00000 0.00000 -0.00000 0.00000 2.05060 R20 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96314 0.00000 -0.00000 0.00000 -0.00000 2.96314 R22 2.77290 0.00000 0.00000 -0.00000 0.00000 2.77290 R23 2.79373 -0.00000 -0.00000 0.00000 0.00000 2.79373 R24 2.77552 -0.00000 -0.00000 0.00000 -0.00000 2.77552 R25 2.98651 -0.00000 0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 -0.00000 -0.00000 0.00000 -0.00000 2.54025 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73277 0.00000 0.00000 -0.00000 0.00000 2.73277 R29 2.54930 0.00000 -0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 0.00000 0.00000 -0.00000 0.00000 2.05727 R31 2.51989 -0.00000 -0.00000 0.00000 -0.00000 2.51989 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 0.00000 2.78656 R37 2.64456 0.00000 0.00000 -0.00000 0.00000 2.64456 R38 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 -0.00000 -0.00000 0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 0.00000 -0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 -0.00000 0.00000 -0.00000 2.04793 R43 2.64082 0.00000 -0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 -0.00000 0.00000 0.00000 2.70926 R45 2.61590 -0.00000 -0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 -0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 0.00000 -0.00000 0.00000 -0.00000 1.55365 A2 1.86980 -0.00000 -0.00000 0.00000 -0.00000 1.86980 A3 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0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.178196D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733279 5.276103 7.319215 2 9 0 -1.124133 7.878283 3.771850 3 9 0 3.834239 9.718503 3.961281 4 8 0 3.139176 5.677383 4.877618 5 1 0 3.376285 5.429701 3.957919 6 7 0 5.318357 7.406729 0.969481 7 7 0 4.494903 6.002094 2.518931 8 7 0 4.996973 7.113145 3.110066 9 7 0 2.017029 7.547522 8.471826 10 7 0 -0.448364 9.374289 15.437604 11 6 0 4.707965 6.228376 1.237027 12 6 0 5.478138 7.936527 2.169327 13 6 0 4.934106 7.260023 4.554915 14 6 0 3.530502 6.987238 5.059297 15 6 0 2.380851 8.044485 4.920577 16 6 0 1.044653 7.520212 4.566584 17 6 0 0.090937 8.347737 4.105480 18 6 0 0.283529 9.778258 4.193673 19 6 0 1.558990 10.217532 4.182544 20 6 0 2.589622 9.395835 4.384414 21 6 0 3.039714 7.615078 6.291401 22 6 0 2.290630 6.927846 7.363306 23 6 0 1.090243 5.482052 8.895669 24 6 0 1.333307 6.743641 9.357392 25 6 0 0.942632 7.293546 10.668639 26 6 0 0.246486 6.522500 11.606348 27 6 0 -0.113395 7.052212 12.832492 28 6 0 0.220995 8.374231 13.142786 29 6 0 0.916151 9.154768 12.215196 30 6 0 1.270904 8.614296 10.991161 31 6 0 -0.149453 8.927608 14.412424 32 1 0 4.413009 5.519299 0.476840 33 1 0 5.925047 8.892370 2.399103 34 1 0 0.837730 6.466646 4.694967 35 1 0 -0.579330 10.398497 4.430220 36 1 0 3.646791 8.420240 6.691235 37 1 0 0.580738 4.667181 9.387383 38 1 0 -0.020513 5.496289 11.382961 39 1 0 -0.652477 6.446805 13.551737 40 1 0 1.175144 10.179309 12.455965 41 1 0 1.809312 9.212528 10.267229 42 1 0 5.278844 8.256599 4.810854 43 1 0 5.595455 6.522480 5.016064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245945 0.000000 3 F 5.951863 5.292235 0.000000 4 O 2.845869 4.923666 4.201600 0.000000 5 H 3.744513 5.126786 4.313184 0.981536 0.000000 6 N 7.596807 7.041400 4.061745 4.797187 4.075665 7 N 5.585371 6.055036 4.040860 2.739861 1.910400 8 N 5.634125 6.204139 2.977315 2.938889 2.485854 9 N 2.562883 5.662692 5.325451 4.204161 5.167988 10 N 9.352161 11.780684 12.254190 11.749505 12.726778 11 C 6.837295 6.569694 4.512864 4.002324 3.132811 12 C 6.900954 6.794222 3.014786 4.231940 3.728407 13 C 4.671466 6.139845 2.757939 2.414676 2.476548 14 C 3.356371 4.910918 2.959342 1.379081 1.913828 15 C 3.719779 3.692168 2.415558 2.485976 2.958833 16 C 3.617624 2.337403 3.602869 2.807096 3.190175 17 C 4.739231 1.344653 3.988998 4.125379 4.396614 18 C 5.669231 2.401948 3.558809 5.043776 5.341410 19 C 5.855493 3.583281 2.339818 4.857270 5.126045 20 C 5.130163 4.058346 1.353599 3.791061 4.065827 21 C 2.869491 4.873914 3.238074 2.400695 3.214699 22 C 1.743800 5.046037 4.663075 2.909009 3.875532 23 C 1.714968 6.074447 7.058698 4.514534 5.441517 24 C 2.543188 6.206827 6.649998 4.946356 5.920684 25 C 3.989215 7.223513 7.696133 6.400994 7.377693 26 C 4.705695 8.068216 9.029588 7.372767 8.335966 27 C 6.079554 9.154191 10.069325 8.703413 9.673079 28 C 6.767523 9.479967 9.958044 9.170702 10.148295 29 C 6.299394 8.779651 8.772694 8.418676 9.386746 30 C 4.984025 7.641752 7.563675 7.035006 8.002548 31 C 8.197059 10.736522 11.212569 10.596772 11.574232 32 H 7.352429 6.861621 5.487224 4.584157 3.633282 33 H 7.406471 7.252844 2.737585 4.923440 4.573420 34 H 3.017627 2.587233 4.482403 2.439867 2.839499 35 H 6.319286 2.661154 4.490200 6.026307 6.368587 36 H 3.733830 5.619452 3.028741 3.327183 4.060482 37 H 2.444679 6.689692 8.095907 5.282433 6.154316 38 H 4.431512 8.051142 9.368433 7.234357 8.165410 39 H 6.775448 9.895341 11.082034 9.497841 10.454987 40 H 7.123141 9.273362 8.913068 9.030842 9.981011 41 H 4.918537 7.250880 6.642388 6.581314 7.521474 42 H 5.267472 6.497751 2.223920 3.351864 3.512631 43 H 4.666301 6.967003 3.798554 2.601281 2.690456 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197791 6.630624 6.149571 0.000000 10 N 15.698820 14.237265 13.665016 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431814 12 C 1.321305 2.197955 1.339576 7.200840 14.602662 13 C 3.608948 2.433211 1.453655 4.892258 12.323718 14 C 4.483190 2.890336 2.442518 3.774901 11.368317 15 C 4.964558 3.795851 3.315032 3.604263 10.971814 16 C 5.587180 4.289731 4.231783 4.024571 11.128601 17 C 6.168137 5.235847 5.155992 4.838920 11.391298 18 C 6.431879 5.899140 5.522100 5.126772 11.274965 19 C 5.688342 5.399733 4.754698 5.073134 11.463720 20 C 4.802531 4.315970 3.553867 4.522285 11.463107 21 C 5.792966 4.353255 3.768779 2.409295 9.945579 22 C 7.090660 5.402204 5.044669 1.299105 8.870257 23 C 9.187263 7.247410 7.169115 2.303202 7.766191 24 C 9.310068 7.570345 7.251763 1.377653 6.860294 25 C 10.641121 8.983554 8.579176 2.458622 5.385850 26 C 11.817305 10.044950 9.752067 3.743089 4.826389 27 C 13.052228 11.344986 10.983858 4.878467 3.505832 28 C 13.232858 11.694427 11.182834 5.072184 2.591206 29 C 12.202507 10.805757 10.184534 4.219951 3.506280 30 C 10.875393 9.433793 8.845830 2.835799 4.827455 31 C 14.591873 13.099002 12.550748 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589192 16.196245 33 H 2.149191 3.226975 2.128950 7.345692 14.520851 34 H 5.902459 4.280871 4.497686 4.101671 11.203243 35 H 7.463921 6.980633 6.605415 5.586029 11.055707 36 H 6.046471 4.896412 4.044287 2.566762 9.704611 37 H 10.040480 8.017376 8.055470 3.346273 7.734409 38 H 11.857229 9.960716 9.809699 4.102906 5.626906 39 H 13.960139 12.182615 11.890702 5.843229 3.488311 40 H 12.521691 11.278944 10.552420 4.848549 3.489127 41 H 10.100615 8.806555 8.111324 2.457409 5.644116 42 H 3.934462 3.309119 2.068723 4.954286 12.123447 43 H 4.151327 2.778073 2.083241 5.079187 12.380188 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070877 3.611974 1.516218 0.000000 15 C 4.720408 4.144178 2.695960 1.568028 0.000000 16 C 5.116116 5.057266 3.898163 2.589647 1.478376 17 C 5.834095 5.739313 4.984114 3.819860 2.449499 18 C 6.396800 5.871448 5.300930 4.368287 2.816579 19 C 5.874137 4.961426 4.502991 3.884631 2.437679 20 C 4.942289 3.921697 3.176061 2.672463 1.468741 21 C 5.500246 4.800076 2.594257 1.467357 1.580396 22 C 6.622995 6.176978 3.871094 2.617111 2.687368 23 C 8.502924 8.397722 6.064537 4.789384 4.902356 24 C 8.808753 8.382772 6.024632 4.833283 4.740767 25 C 10.211153 9.655182 7.301412 6.185113 5.972655 26 C 11.292215 10.882418 8.499437 7.339252 7.181330 27 C 12.584873 12.072710 9.697357 8.585148 8.354895 28 C 12.902895 12.175628 9.859331 8.844172 8.507552 29 C 11.977555 11.100239 8.855164 7.920853 7.522603 30 C 10.613630 9.797190 7.528504 6.552870 6.197472 31 C 14.299352 13.510938 11.215788 10.236605 9.862936 32 H 1.080589 3.137197 4.464567 4.892094 5.500276 33 H 3.150964 1.079889 2.879938 4.054628 4.431486 34 H 5.195463 5.483866 4.174848 2.766726 2.218490 35 H 7.452643 6.918515 6.345356 5.378025 3.813725 36 H 5.973169 4.902597 2.750844 2.174911 2.208852 37 H 9.268206 9.315228 7.001956 5.728534 5.882087 38 H 11.217595 11.003680 8.618656 7.404145 7.349984 39 H 13.432577 13.013952 10.621395 9.482137 9.287119 40 H 12.407871 11.373686 9.223807 8.393314 7.924221 41 H 9.942429 8.981340 6.797583 5.919203 5.502515 42 H 4.148715 2.668300 1.085132 2.174787 2.907816 43 H 3.892975 3.180755 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772645 2.378497 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638988 3.743036 4.083670 3.662320 2.647693 22 C 3.118494 4.179493 4.711674 4.634067 3.879969 23 C 4.785097 5.670685 6.420042 6.697614 6.157699 24 C 4.861915 5.630202 6.080701 6.236818 5.774337 25 C 6.107116 6.701624 6.966591 7.141360 6.828154 26 C 7.154773 7.721315 8.096239 8.395760 8.118046 27 C 8.359744 8.825014 9.067418 9.361502 9.174360 28 C 8.657886 9.038280 9.058798 9.245210 9.130342 29 C 7.822375 8.191445 8.070550 8.128112 8.011228 30 C 6.520996 6.991135 6.966746 7.000758 6.782251 31 C 10.017346 10.326041 10.263233 10.451465 10.405900 32 H 5.663523 6.312480 7.000443 6.629561 5.798397 33 H 5.513532 6.102884 5.985984 4.898896 3.914077 34 H 1.081343 2.108008 3.394880 3.853821 3.427202 35 H 3.307634 2.181819 1.088659 2.160210 3.324107 36 H 3.477831 4.397213 4.403811 3.725949 2.718605 37 H 5.620952 6.456384 7.292877 7.671618 7.171156 38 H 7.189842 7.816962 8.373384 8.753911 8.426086 39 H 9.206814 9.664263 9.977376 10.338797 10.161092 40 H 8.326473 8.617468 8.319932 8.282408 8.231921 41 H 5.995497 6.455061 6.287777 6.172202 5.937171 42 H 4.304684 5.236433 5.258282 4.251747 2.951547 43 H 4.680524 5.870302 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365237 0.000000 25 C 4.864294 3.588323 2.539039 1.474582 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331457 7.342474 9.050904 9.478807 10.911657 33 H 5.010649 6.458456 8.786977 8.609233 9.786007 34 H 2.952326 3.073053 4.321930 4.696863 6.031544 35 H 4.930406 5.374485 6.848295 6.425977 7.132669 36 H 1.084756 2.125581 4.475312 3.907888 4.939804 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064266 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457908 3.726152 4.039144 2.673909 2.143539 42 H 2.759941 4.148496 6.475199 6.207037 7.351453 43 H 3.058115 4.073787 6.035790 6.087852 7.361720 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717610 32 H 11.926118 13.247653 13.643673 12.776293 11.401877 33 H 11.074101 12.194448 12.175032 11.023320 9.775573 34 H 6.936849 8.213819 8.682446 7.986613 6.666491 35 H 8.197691 9.056097 8.980366 8.024287 7.046466 36 H 6.270712 7.329771 7.304841 6.205649 4.916489 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631944 9.740301 9.747654 8.640838 7.374803 43 H 8.487834 9.693716 9.917531 8.980665 7.666761 31 32 33 34 35 31 C 0.000000 32 H 15.054340 0.000000 33 H 13.461823 4.166409 0.000000 34 H 10.072727 5.610053 6.085715 0.000000 35 H 10.099144 8.022422 6.978595 4.187793 0.000000 36 H 8.618913 6.900816 4.882187 3.961368 5.185151 37 H 6.628382 9.737053 9.759607 5.032185 7.665977 38 H 4.579107 11.772856 11.295696 6.812300 8.525522 39 H 2.673611 14.052486 13.176716 8.981285 9.940990 40 H 2.673770 13.255147 11.196351 8.609924 8.218199 41 H 4.593538 10.782898 8.885335 6.287602 6.417383 42 H 11.050195 5.198669 2.576495 4.789661 6.249066 43 H 11.272986 4.796781 3.545912 4.768875 7.314007 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634072 2.243046 0.000000 39 H 8.333345 4.693583 2.450806 0.000000 40 H 6.514252 6.336645 4.950920 4.297964 0.000000 41 H 4.097778 4.789958 4.289936 4.949507 2.475359 42 H 2.495237 7.476680 8.882291 10.717227 8.887344 43 H 3.194524 6.906371 8.551582 10.578284 9.394875 41 42 43 41 H 0.000000 42 H 6.536320 0.000000 43 H 7.010419 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202190 0.0637652 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4150831583 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000003 -0.000000 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2453 1688. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1992. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2133 426. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001034 0.000000121 -0.000000538 2 9 0.000000590 0.000001901 -0.000000504 3 9 0.000001341 -0.000000093 0.000000702 4 8 -0.000000449 -0.000000024 -0.000000180 5 1 -0.000000389 0.000000085 -0.000000226 6 7 0.000000896 -0.000000148 0.000000494 7 7 0.000000054 -0.000000132 0.000000061 8 7 0.000000401 -0.000000406 0.000000351 9 7 -0.000000214 -0.000000256 -0.000000026 10 7 -0.000000620 -0.000000591 -0.000000066 11 6 0.000000379 0.000000062 0.000000151 12 6 0.000000898 -0.000000399 0.000000579 13 6 0.000000255 -0.000000672 0.000000388 14 6 0.000000067 -0.000000191 0.000000092 15 6 0.000000416 0.000000288 0.000000124 16 6 0.000000349 0.000000890 -0.000000167 17 6 0.000000829 0.000001353 -0.000000162 18 6 0.000001307 0.000001259 0.000000086 19 6 0.000001537 0.000000743 0.000000399 20 6 0.000001111 0.000000321 0.000000411 21 6 0.000000090 -0.000000236 0.000000172 22 6 -0.000000337 -0.000000141 -0.000000104 23 6 -0.000001196 0.000000048 -0.000000588 24 6 -0.000000712 -0.000000127 -0.000000296 25 6 -0.000000733 -0.000000221 -0.000000249 26 6 -0.000001214 -0.000000115 -0.000000501 27 6 -0.000001160 -0.000000166 -0.000000469 28 6 -0.000000680 -0.000000411 -0.000000133 29 6 -0.000000218 -0.000000550 0.000000138 30 6 -0.000000235 -0.000000403 0.000000066 31 6 -0.000000662 -0.000000512 -0.000000183 32 1 0.000000212 0.000000320 -0.000000031 33 1 0.000001239 -0.000000653 0.000000846 34 1 -0.000000087 0.000000984 -0.000000429 35 1 0.000001506 0.000001597 0.000000085 36 1 0.000000369 -0.000000545 0.000000388 37 1 -0.000001583 0.000000162 -0.000000812 38 1 -0.000001577 0.000000025 -0.000000761 39 1 -0.000001527 -0.000000135 -0.000000678 40 1 0.000000176 -0.000000669 0.000000340 41 1 0.000000122 -0.000000500 0.000000254 42 1 0.000000604 -0.000000845 0.000000629 43 1 -0.000000122 -0.000001017 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001901 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000042 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 28 108 126 DE= 1.32D-11 DEPred=-1.18D-11 R=-1.12D+00 Trust test=-1.12D+00 RLast= 2.80D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00144 0.00225 0.00249 0.00389 0.00957 Eigenvalues --- 0.01184 0.01455 0.01543 0.01619 0.01827 Eigenvalues --- 0.01868 0.01951 0.02015 0.02058 0.02105 Eigenvalues --- 0.02123 0.02166 0.02173 0.02180 0.02214 Eigenvalues --- 0.02223 0.02235 0.02264 0.02319 0.02438 Eigenvalues --- 0.02480 0.02545 0.02588 0.02648 0.02753 Eigenvalues --- 0.03340 0.03615 0.04230 0.05288 0.05608 Eigenvalues --- 0.05716 0.05937 0.06607 0.06704 0.07539 Eigenvalues --- 0.07758 0.08591 0.09182 0.10398 0.12584 Eigenvalues --- 0.13219 0.14524 0.15551 0.15895 0.15946 Eigenvalues --- 0.15999 0.16007 0.16016 0.16032 0.16111 Eigenvalues --- 0.16574 0.17787 0.19943 0.20420 0.21368 Eigenvalues --- 0.22020 0.22385 0.22915 0.23111 0.24007 Eigenvalues --- 0.24109 0.24320 0.24465 0.24598 0.24989 Eigenvalues --- 0.25193 0.25880 0.26217 0.27318 0.28458 Eigenvalues --- 0.29372 0.29772 0.30929 0.31890 0.32388 Eigenvalues --- 0.33163 0.33915 0.34442 0.35042 0.35145 Eigenvalues --- 0.35333 0.35378 0.35420 0.35476 0.35541 Eigenvalues --- 0.35611 0.35675 0.35827 0.35965 0.36014 Eigenvalues --- 0.36064 0.36194 0.36668 0.40731 0.42352 Eigenvalues --- 0.42757 0.43721 0.44552 0.46050 0.46545 Eigenvalues --- 0.46898 0.48124 0.48378 0.49327 0.49765 Eigenvalues --- 0.51147 0.51497 0.52341 0.52794 0.53892 Eigenvalues --- 0.54753 0.56481 0.57187 0.59308 0.60627 Eigenvalues --- 0.64933 0.67568 1.34798 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-5.37474692D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53081 0.46919 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000932 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 -0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 0.00000 -0.00000 0.00000 0.00000 3.24082 R3 2.54103 0.00000 -0.00000 0.00000 0.00000 2.54103 R4 2.55793 0.00000 -0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 -0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 0.00000 -0.00000 0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 0.00000 -0.00000 0.00000 -0.00000 2.53143 R12 2.74701 0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45495 -0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 -0.00000 -0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 -0.00000 -0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 0.00000 -0.00000 0.00000 -0.00000 2.86524 R19 2.05060 0.00000 -0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96314 -0.00000 0.00000 0.00000 0.00000 2.96314 R22 2.77290 -0.00000 -0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 -0.00000 -0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 0.00000 0.00000 -0.00000 -0.00000 2.77552 R25 2.98651 0.00000 0.00000 0.00000 0.00000 2.98652 R26 2.54025 -0.00000 0.00000 -0.00000 0.00000 2.54025 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 -0.00000 -0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 0.00000 -0.00000 0.00000 0.00000 2.05727 R31 2.51989 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 0.00000 0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.478364D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733261 5.276110 7.319210 2 9 0 -1.124131 7.878279 3.771830 3 9 0 3.834239 9.718504 3.961285 4 8 0 3.139174 5.677384 4.877620 5 1 0 3.376285 5.429702 3.957922 6 7 0 5.318365 7.406728 0.969487 7 7 0 4.494907 6.002093 2.518936 8 7 0 4.996975 7.113146 3.110071 9 7 0 2.017025 7.547524 8.471827 10 7 0 -0.448345 9.374281 15.437615 11 6 0 4.707973 6.228374 1.237032 12 6 0 5.478141 7.936527 2.169333 13 6 0 4.934104 7.260025 4.554920 14 6 0 3.530499 6.987240 5.059299 15 6 0 2.380847 8.044486 4.920573 16 6 0 1.044652 7.520211 4.566576 17 6 0 0.090937 8.347735 4.105465 18 6 0 0.283528 9.778256 4.193656 19 6 0 1.558988 10.217531 4.182533 20 6 0 2.589619 9.395835 4.384409 21 6 0 3.039706 7.615081 6.291400 22 6 0 2.290621 6.927850 7.363304 23 6 0 1.090228 5.482058 8.895665 24 6 0 1.333300 6.743644 9.357391 25 6 0 0.942630 7.293547 10.668641 26 6 0 0.246491 6.522499 11.606353 27 6 0 -0.113385 7.052208 12.832498 28 6 0 0.221004 8.374228 13.142792 29 6 0 0.916154 9.154767 12.215200 30 6 0 1.270902 8.614297 10.991163 31 6 0 -0.149439 8.927602 14.412433 32 1 0 4.413020 5.519296 0.476845 33 1 0 5.925050 8.892370 2.399109 34 1 0 0.837729 6.466645 4.694960 35 1 0 -0.579334 10.398495 4.430196 36 1 0 3.646781 8.420245 6.691234 37 1 0 0.580719 4.667188 9.387377 38 1 0 -0.020507 5.496287 11.382966 39 1 0 -0.652462 6.446800 13.551746 40 1 0 1.175146 10.179308 12.455969 41 1 0 1.809306 9.212531 10.267228 42 1 0 5.278842 8.256600 4.810859 43 1 0 5.595452 6.522481 5.016071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245939 0.000000 3 F 5.951860 5.292236 0.000000 4 O 2.845869 4.923665 4.201600 0.000000 5 H 3.744512 5.126783 4.313184 0.981536 0.000000 6 N 7.596807 7.041394 4.061748 4.797188 4.075666 7 N 5.585371 6.055032 4.040862 2.739862 1.910401 8 N 5.634126 6.204135 2.977316 2.938889 2.485855 9 N 2.562883 5.662705 5.325450 4.204160 5.167988 10 N 9.352161 11.780715 12.254190 11.749504 12.726777 11 C 6.837295 6.569689 4.512867 4.002324 3.132812 12 C 6.900954 6.794217 3.014788 4.231940 3.728408 13 C 4.671468 6.139843 2.757939 2.414676 2.476548 14 C 3.356371 4.910917 2.959341 1.379081 1.913828 15 C 3.719775 3.692168 2.415558 2.485976 2.958832 16 C 3.617619 2.337403 3.602869 2.807096 3.190173 17 C 4.739225 1.344653 3.988998 4.125378 4.396611 18 C 5.669226 2.401948 3.558809 5.043776 5.341408 19 C 5.855489 3.583282 2.339818 4.857270 5.126044 20 C 5.130159 4.058346 1.353599 3.791061 4.065826 21 C 2.869491 4.873915 3.238072 2.400695 3.214698 22 C 1.743800 5.046041 4.663073 2.909009 3.875531 23 C 1.714968 6.074450 7.058695 4.514534 5.441516 24 C 2.543188 6.206839 6.649996 4.946356 5.920683 25 C 3.989215 7.223532 7.696132 6.400993 7.377692 26 C 4.705695 8.068240 9.029588 7.372766 8.335965 27 C 6.079554 9.154218 10.069325 8.703411 9.673078 28 C 6.767523 9.479994 9.958044 9.170701 10.148294 29 C 6.299394 8.779675 8.772693 8.418675 9.386746 30 C 4.984025 7.641772 7.563673 7.035005 8.002547 31 C 8.197059 10.736552 11.212570 10.596771 11.574232 32 H 7.352428 6.861615 5.487227 4.584158 3.633283 33 H 7.406471 7.252840 2.737586 4.923440 4.573420 34 H 3.017621 2.587232 4.482404 2.439867 2.839497 35 H 6.319282 2.661154 4.490200 6.026307 6.368585 36 H 3.733831 5.619453 3.028736 3.327183 4.060482 37 H 2.444679 6.689692 8.095904 5.282432 6.154315 38 H 4.431511 8.051165 9.368433 7.234356 8.165409 39 H 6.775448 9.895371 11.082034 9.497840 10.454986 40 H 7.123141 9.273386 8.913068 9.030841 9.981010 41 H 4.918537 7.250895 6.642386 6.581314 7.521474 42 H 5.267474 6.497751 2.223919 3.351864 3.512631 43 H 4.666306 6.967002 3.798553 2.601280 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197791 6.630624 6.149570 0.000000 10 N 15.698820 14.237264 13.665013 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431814 12 C 1.321305 2.197955 1.339576 7.200838 14.602660 13 C 3.608948 2.433211 1.453655 4.892256 12.323713 14 C 4.483190 2.890336 2.442518 3.774900 11.368316 15 C 4.964557 3.795850 3.315032 3.604267 10.971821 16 C 5.587177 4.289730 4.231781 4.024579 11.128617 17 C 6.168132 5.235844 5.155989 4.838932 11.391323 18 C 6.431873 5.899137 5.522097 5.126785 11.274992 19 C 5.688339 5.399731 4.754697 5.073143 11.463740 20 C 4.802530 4.315970 3.553867 4.522289 11.463117 21 C 5.792966 4.353255 3.768779 2.409295 9.945579 22 C 7.090660 5.402204 5.044668 1.299105 8.870257 23 C 9.187262 7.247410 7.169115 2.303202 7.766191 24 C 9.310067 7.570345 7.251762 1.377653 6.860295 25 C 10.641121 8.983553 8.579175 2.458622 5.385850 26 C 11.817304 10.044950 9.752065 3.743089 4.826389 27 C 13.052227 11.344985 10.983856 4.878467 3.505832 28 C 13.232857 11.694426 11.182832 5.072184 2.591206 29 C 12.202507 10.805757 10.184532 4.219951 3.506280 30 C 10.875393 9.433793 8.845828 2.835799 4.827455 31 C 14.591872 13.099002 12.550746 6.472170 1.157525 32 H 2.150521 2.099984 3.132929 8.589193 16.196247 33 H 2.149191 3.226975 2.128950 7.345690 14.520848 34 H 5.902458 4.280870 4.497685 4.101678 11.203257 35 H 7.463915 6.980630 6.605413 5.586044 11.055742 36 H 6.046470 4.896412 4.044287 2.566760 9.704609 37 H 10.040480 8.017377 8.055470 3.346273 7.734409 38 H 11.857229 9.960715 9.809697 4.102906 5.626906 39 H 13.960139 12.182614 11.890699 5.843229 3.488311 40 H 12.521690 11.278944 10.552418 4.848550 3.489127 41 H 10.100615 8.806555 8.111322 2.457409 5.644116 42 H 3.934462 3.309119 2.068724 4.954283 12.123441 43 H 4.151327 2.778073 2.083241 5.079183 12.380179 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070877 3.611974 1.516218 0.000000 15 C 4.720407 4.144177 2.695960 1.568029 0.000000 16 C 5.116114 5.057264 3.898163 2.589647 1.478376 17 C 5.834090 5.739309 4.984113 3.819860 2.449499 18 C 6.396796 5.871444 5.300930 4.368287 2.816579 19 C 5.874134 4.961423 4.502991 3.884631 2.437680 20 C 4.942288 3.921696 3.176061 2.672463 1.468741 21 C 5.500245 4.800075 2.594257 1.467357 1.580396 22 C 6.622995 6.176977 3.871094 2.617110 2.687369 23 C 8.502924 8.397722 6.064537 4.789384 4.902356 24 C 8.808754 8.382771 6.024630 4.833282 4.740770 25 C 10.211153 9.655181 7.301409 6.185112 5.972660 26 C 11.292216 10.882416 8.499433 7.339251 7.181335 27 C 12.584873 12.072708 9.697352 8.585147 8.354901 28 C 12.902895 12.175626 9.859326 8.844171 8.507558 29 C 11.977555 11.100237 8.855160 7.920852 7.522608 30 C 10.613630 9.797189 7.528501 6.552870 6.197477 31 C 14.299352 13.510936 11.215783 10.236605 9.862944 32 H 1.080589 3.137197 4.464567 4.892094 5.500275 33 H 3.150964 1.079889 2.879938 4.054627 4.431485 34 H 5.195462 5.483865 4.174848 2.766726 2.218490 35 H 7.452638 6.918511 6.345356 5.378026 3.813725 36 H 5.973168 4.902596 2.750845 2.174911 2.208852 37 H 9.268206 9.315228 7.001957 5.728534 5.882086 38 H 11.217595 11.003678 8.618651 7.404144 7.349989 39 H 13.432577 13.013950 10.621390 9.482136 9.287126 40 H 12.407872 11.373684 9.223804 8.393314 7.924227 41 H 9.942429 8.981338 6.797581 5.919202 5.502519 42 H 4.148715 2.668300 1.085132 2.174787 2.907817 43 H 3.892975 3.180755 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743037 4.083672 3.662321 2.647692 22 C 3.118497 4.179497 4.711678 4.634069 3.879970 23 C 4.785098 5.670687 6.420044 6.697616 6.157698 24 C 4.861922 5.630213 6.080711 6.236825 5.774340 25 C 6.107126 6.701639 6.966608 7.141371 6.828159 26 C 7.154785 7.721334 8.096258 8.395774 8.118052 27 C 8.359758 8.825035 9.067440 9.361517 9.174368 28 C 8.657900 9.038302 9.058821 9.245227 9.130350 29 C 7.822387 8.191464 8.070572 8.128127 8.011235 30 C 6.521007 6.991152 6.966764 7.000771 6.782256 31 C 10.017360 10.326065 10.263259 10.451483 10.405909 32 H 5.663521 6.312476 7.000438 6.629558 5.798396 33 H 5.513530 6.102880 5.985980 4.898892 3.914076 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181819 1.088659 2.160210 3.324107 36 H 3.477832 4.397213 4.403813 3.725950 2.718604 37 H 5.620952 6.456384 7.292878 7.671618 7.171155 38 H 7.189854 7.816980 8.373402 8.753924 8.426092 39 H 9.206828 9.664285 9.977400 10.338814 10.161100 40 H 8.326485 8.617487 8.319954 8.282423 8.231928 41 H 5.995505 6.455074 6.287792 6.172212 5.937175 42 H 4.304685 5.236434 5.258283 4.251747 2.951547 43 H 4.680523 5.870301 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615456 2.219634 1.365238 0.000000 25 C 4.864294 3.588323 2.539039 1.474583 0.000000 26 C 6.102828 4.727181 3.023613 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331458 7.342474 9.050904 9.478808 10.911658 33 H 5.010649 6.458455 8.786977 8.609232 9.786005 34 H 2.952326 3.073055 4.321931 4.696869 6.031553 35 H 4.930408 5.374490 6.848299 6.425990 7.132690 36 H 1.084756 2.125581 4.475312 3.907887 4.939803 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932082 6.144225 5.894670 4.629254 3.402385 41 H 4.457908 3.726152 4.039144 2.673909 2.143539 42 H 2.759941 4.148496 6.475199 6.207035 7.351449 43 H 3.058116 4.073786 6.035791 6.087849 7.361714 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717610 32 H 11.926119 13.247654 13.643675 12.776295 11.401878 33 H 11.074098 12.194446 12.175029 11.023317 9.775571 34 H 6.936860 8.213832 8.682459 7.986624 6.666500 35 H 8.197716 9.056126 8.980397 8.024315 7.046490 36 H 6.270710 7.329769 7.304839 6.205647 4.916487 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631940 9.740296 9.747649 8.640834 7.374800 43 H 8.487826 9.693708 9.917523 8.980658 7.666756 31 32 33 34 35 31 C 0.000000 32 H 15.054342 0.000000 33 H 13.461820 4.166409 0.000000 34 H 10.072740 5.610051 6.085713 0.000000 35 H 10.099178 8.022416 6.978591 4.187793 0.000000 36 H 8.618910 6.900816 4.882186 3.961368 5.185153 37 H 6.628382 9.737053 9.759606 5.032184 7.665979 38 H 4.579107 11.772857 11.295694 6.812311 8.525546 39 H 2.673611 14.052487 13.176713 8.981298 9.941021 40 H 2.673770 13.255148 11.196348 8.609935 8.218228 41 H 4.593538 10.782899 8.885333 6.287609 6.417402 42 H 11.050190 5.198669 2.576495 4.789661 6.249067 43 H 11.272976 4.796780 3.545913 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634070 2.243045 0.000000 39 H 8.333343 4.693583 2.450806 0.000000 40 H 6.514250 6.336645 4.950920 4.297964 0.000000 41 H 4.097776 4.789959 4.289936 4.949507 2.475359 42 H 2.495237 7.476680 8.882286 10.717221 8.887340 43 H 3.194526 6.906372 8.551574 10.578275 9.394869 41 42 43 41 H 0.000000 42 H 6.536317 0.000000 43 H 7.010415 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202186 0.0637651 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4148631507 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000012 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2271. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1203 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2271. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2885 851. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 A.U. after 2 cycles NFock= 2 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 -0.000000939 0.000000078 -0.000000474 2 9 0.000000588 0.000001936 -0.000000451 3 9 0.000001401 -0.000000105 0.000000592 4 8 -0.000000433 -0.000000005 -0.000000240 5 1 -0.000000394 0.000000082 -0.000000203 6 7 0.000000837 -0.000000138 0.000000561 7 7 0.000000012 -0.000000194 0.000000048 8 7 0.000000475 -0.000000357 0.000000438 9 7 -0.000000299 -0.000000216 -0.000000084 10 7 -0.000000733 -0.000000473 0.000000082 11 6 0.000000377 0.000000127 0.000000086 12 6 0.000000926 -0.000000435 0.000000443 13 6 0.000000275 -0.000000658 0.000000411 14 6 -0.000000011 -0.000000252 0.000000079 15 6 0.000000515 0.000000251 0.000000131 16 6 0.000000324 0.000000911 -0.000000228 17 6 0.000000822 0.000001296 -0.000000174 18 6 0.000001318 0.000001351 0.000000162 19 6 0.000001420 0.000000786 0.000000399 20 6 0.000001102 0.000000309 0.000000448 21 6 0.000000114 -0.000000208 0.000000144 22 6 -0.000000365 -0.000000134 -0.000000092 23 6 -0.000001124 0.000000012 -0.000000574 24 6 -0.000000765 -0.000000123 -0.000000303 25 6 -0.000000705 -0.000000230 -0.000000257 26 6 -0.000001207 -0.000000145 -0.000000467 27 6 -0.000001158 -0.000000051 -0.000000414 28 6 -0.000000724 -0.000000339 -0.000000056 29 6 -0.000000301 -0.000000588 0.000000222 30 6 -0.000000216 -0.000000385 0.000000093 31 6 -0.000000523 -0.000000720 -0.000000540 32 1 0.000000183 0.000000331 -0.000000012 33 1 0.000001245 -0.000000672 0.000000870 34 1 -0.000000092 0.000000973 -0.000000434 35 1 0.000001538 0.000001553 0.000000115 36 1 0.000000393 -0.000000559 0.000000413 37 1 -0.000001563 0.000000160 -0.000000798 38 1 -0.000001564 0.000000020 -0.000000761 39 1 -0.000001531 -0.000000128 -0.000000708 40 1 0.000000158 -0.000000685 0.000000313 41 1 0.000000139 -0.000000505 0.000000245 42 1 0.000000608 -0.000000842 0.000000625 43 1 -0.000000128 -0.000001029 0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001936 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000056 Search for a local minimum. Step number 127 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 108 127 DE= 1.96D-11 DEPred=-5.48D-12 R=-3.57D+00 Trust test=-3.57D+00 RLast= 2.94D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00103 0.00228 0.00303 0.00403 0.00935 Eigenvalues --- 0.01186 0.01493 0.01547 0.01618 0.01830 Eigenvalues --- 0.01870 0.01966 0.02016 0.02052 0.02103 Eigenvalues --- 0.02123 0.02164 0.02171 0.02185 0.02215 Eigenvalues --- 0.02220 0.02235 0.02258 0.02321 0.02442 Eigenvalues --- 0.02477 0.02545 0.02588 0.02646 0.02839 Eigenvalues --- 0.03441 0.03536 0.04107 0.05311 0.05616 Eigenvalues --- 0.05737 0.05926 0.06608 0.06674 0.07558 Eigenvalues --- 0.07777 0.08657 0.09192 0.10380 0.12603 Eigenvalues --- 0.13277 0.14401 0.15601 0.15893 0.15952 Eigenvalues --- 0.15998 0.16007 0.16019 0.16043 0.16112 Eigenvalues --- 0.16616 0.17804 0.19932 0.20373 0.21344 Eigenvalues --- 0.22020 0.22332 0.22905 0.23052 0.24007 Eigenvalues --- 0.24117 0.24340 0.24493 0.24621 0.24990 Eigenvalues --- 0.25193 0.25895 0.26212 0.27299 0.28452 Eigenvalues --- 0.29445 0.29773 0.30991 0.31901 0.32381 Eigenvalues --- 0.33164 0.33902 0.34459 0.35042 0.35146 Eigenvalues --- 0.35328 0.35379 0.35421 0.35478 0.35541 Eigenvalues --- 0.35607 0.35680 0.35833 0.35970 0.36013 Eigenvalues --- 0.36055 0.36198 0.36698 0.40816 0.42352 Eigenvalues --- 0.42757 0.43908 0.44527 0.46048 0.46563 Eigenvalues --- 0.46897 0.48122 0.48374 0.49324 0.49793 Eigenvalues --- 0.51199 0.51518 0.52387 0.52780 0.53888 Eigenvalues --- 0.54737 0.56487 0.57179 0.59335 0.60679 Eigenvalues --- 0.64935 0.67619 1.38067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-6.40579521D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.85057 0.14943 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002573 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 -0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 0.00000 -0.00000 0.00000 0.00000 2.54103 R4 2.55793 0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 -0.00000 -0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 -0.00000 -0.00000 0.00000 0.00000 2.55824 R8 2.49691 -0.00000 -0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45495 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-0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.833825D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733308 5.276094 7.319225 2 9 0 -1.124137 7.878281 3.771881 3 9 0 3.834236 9.718502 3.961276 4 8 0 3.139182 5.677381 4.877616 5 1 0 3.376289 5.429701 3.957916 6 7 0 5.318344 7.406732 0.969471 7 7 0 4.494900 6.002094 2.518924 8 7 0 4.996970 7.113147 3.110057 9 7 0 2.017035 7.547521 8.471826 10 7 0 -0.448392 9.374298 15.437588 11 6 0 4.707956 6.228377 1.237019 12 6 0 5.478128 7.936530 2.169317 13 6 0 4.934109 7.260024 4.554907 14 6 0 3.530508 6.987237 5.059295 15 6 0 2.380855 8.044483 4.920582 16 6 0 1.044655 7.520210 4.566598 17 6 0 0.090936 8.347735 4.105503 18 6 0 0.283528 9.778257 4.193697 19 6 0 1.558988 10.217531 4.182558 20 6 0 2.589622 9.395833 4.384419 21 6 0 3.039725 7.615075 6.291402 22 6 0 2.290645 6.927842 7.363309 23 6 0 1.090267 5.482045 8.895676 24 6 0 1.333318 6.743638 9.357393 25 6 0 0.942634 7.293546 10.668637 26 6 0 0.246466 6.522508 11.606336 27 6 0 -0.113422 7.052222 12.832476 28 6 0 0.220982 8.374236 13.142776 29 6 0 0.916160 9.154765 12.215197 30 6 0 1.270920 8.614291 10.991165 31 6 0 -0.149474 8.927616 14.412411 32 1 0 4.412999 5.519300 0.476833 33 1 0 5.925036 8.892374 2.399091 34 1 0 0.837734 6.466644 4.694981 35 1 0 -0.579330 10.398495 4.430252 36 1 0 3.646804 8.420237 6.691234 37 1 0 0.580770 4.667171 9.387394 38 1 0 -0.020547 5.496302 11.382942 39 1 0 -0.652521 6.446822 13.551713 40 1 0 1.175163 10.179303 12.455970 41 1 0 1.809345 9.212517 10.267240 42 1 0 5.278847 8.256600 4.810845 43 1 0 5.595461 6.522481 5.016052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245952 0.000000 3 F 5.951866 5.292235 0.000000 4 O 2.845868 4.923667 4.201600 0.000000 5 H 3.744513 5.126791 4.313183 0.981536 0.000000 6 N 7.596807 7.041408 4.061743 4.797186 4.075664 7 N 5.585370 6.055044 4.040860 2.739861 1.910399 8 N 5.634123 6.204144 2.977314 2.938888 2.485853 9 N 2.562883 5.662671 5.325452 4.204162 5.167989 10 N 9.352161 11.780637 12.254188 11.749506 12.726779 11 C 6.837294 6.569704 4.512863 4.002323 3.132810 12 C 6.900952 6.794226 3.014784 4.231939 3.728406 13 C 4.671462 6.139846 2.757940 2.414676 2.476547 14 C 3.356370 4.910918 2.959343 1.379081 1.913828 15 C 3.719783 3.692169 2.415559 2.485976 2.958834 16 C 3.617631 2.337403 3.602869 2.807097 3.190178 17 C 4.739238 1.344653 3.988998 4.125379 4.396618 18 C 5.669237 2.401948 3.558809 5.043777 5.341414 19 C 5.855498 3.583281 2.339818 4.857270 5.126047 20 C 5.130167 4.058346 1.353599 3.791061 4.065828 21 C 2.869491 4.873912 3.238077 2.400696 3.214699 22 C 1.743800 5.046031 4.663078 2.909010 3.875532 23 C 1.714968 6.074439 7.058700 4.514534 5.441517 24 C 2.543188 6.206806 6.649999 4.946357 5.920685 25 C 3.989215 7.223483 7.696134 6.400995 7.377694 26 C 4.705695 8.068170 9.029586 7.372769 8.335967 27 C 6.079555 9.154141 10.069322 8.703414 9.673080 28 C 6.767523 9.479926 9.958043 9.170703 10.148296 29 C 6.299394 8.779624 8.772695 8.418677 9.386747 30 C 4.984025 7.641732 7.563677 7.035007 8.002548 31 C 8.197059 10.736478 11.212568 10.596773 11.574233 32 H 7.352429 6.861633 5.487223 4.584156 3.633282 33 H 7.406469 7.252846 2.737581 4.923439 4.573418 34 H 3.017634 2.587233 4.482403 2.439867 2.839502 35 H 6.319292 2.661155 4.490200 6.026308 6.368590 36 H 3.733828 5.619450 3.028745 3.327183 4.060482 37 H 2.444679 6.689688 8.095910 5.282432 6.154316 38 H 4.431512 8.051087 9.368429 7.234359 8.165411 39 H 6.775448 9.895283 11.082030 9.497843 10.454989 40 H 7.123141 9.273343 8.913072 9.030843 9.981012 41 H 4.918537 7.250875 6.642393 6.581314 7.521474 42 H 5.267469 6.497751 2.223922 3.351864 3.512630 43 H 4.666295 6.967005 3.798555 2.601282 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197791 6.630626 6.149573 0.000000 10 N 15.698820 14.237267 13.665020 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830940 15.431814 12 C 1.321305 2.197955 1.339576 7.200841 14.602665 13 C 3.608948 2.433211 1.453655 4.892262 12.323726 14 C 4.483190 2.890337 2.442518 3.774902 11.368319 15 C 4.964558 3.795853 3.315033 3.604257 10.971803 16 C 5.587183 4.289736 4.231785 4.024558 11.128578 17 C 6.168142 5.235855 5.155996 4.838903 11.391262 18 C 6.431884 5.899147 5.522103 5.126755 11.274927 19 C 5.688345 5.399738 4.754701 5.073123 11.463695 20 C 4.802532 4.315973 3.553868 4.522279 11.463095 21 C 5.792966 4.353256 3.768779 2.409296 9.945579 22 C 7.090660 5.402205 5.044669 1.299105 8.870257 23 C 9.187262 7.247410 7.169115 2.303202 7.766191 24 C 9.310068 7.570347 7.251764 1.377653 6.860294 25 C 10.641121 8.983555 8.579179 2.458622 5.385850 26 C 11.817304 10.044953 9.752071 3.743090 4.826389 27 C 13.052228 11.344989 10.983863 4.878467 3.505831 28 C 13.232858 11.694430 11.182838 5.072184 2.591205 29 C 12.202508 10.805759 10.184537 4.219951 3.506280 30 C 10.875393 9.433795 8.845832 2.835799 4.827455 31 C 14.591873 13.099005 12.550752 6.472170 1.157525 32 H 2.150521 2.099984 3.132929 8.589193 16.196244 33 H 2.149191 3.226975 2.128950 7.345693 14.520855 34 H 5.902462 4.280876 4.497688 4.101658 11.203222 35 H 7.463927 6.980640 6.605419 5.586008 11.055658 36 H 6.046471 4.896412 4.044287 2.566766 9.704616 37 H 10.040479 8.017376 8.055469 3.346273 7.734409 38 H 11.857229 9.960718 9.809704 4.102906 5.626905 39 H 13.960139 12.182618 11.890707 5.843229 3.488311 40 H 12.521692 11.278946 10.552422 4.848550 3.489127 41 H 10.100616 8.806556 8.111324 2.457409 5.644116 42 H 3.934462 3.309119 2.068724 4.954290 12.123456 43 H 4.151327 2.778073 2.083241 5.079194 12.380203 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070878 3.611974 1.516218 0.000000 15 C 4.720410 4.144178 2.695959 1.568028 0.000000 16 C 5.116121 5.057268 3.898164 2.589647 1.478376 17 C 5.834103 5.739316 4.984115 3.819860 2.449499 18 C 6.396808 5.871451 5.300931 4.368287 2.816578 19 C 5.874142 4.961427 4.502991 3.884631 2.437679 20 C 4.942291 3.921697 3.176061 2.672464 1.468741 21 C 5.500246 4.800076 2.594256 1.467357 1.580396 22 C 6.622996 6.176978 3.871094 2.617111 2.687367 23 C 8.502924 8.397722 6.064537 4.789384 4.902355 24 C 8.808754 8.382773 6.024635 4.833283 4.740762 25 C 10.211153 9.655184 7.301417 6.185114 5.972648 26 C 11.292215 10.882420 8.499445 7.339254 7.181319 27 C 12.584873 12.072713 9.697366 8.585149 8.354883 28 C 12.902895 12.175631 9.859338 8.844173 8.507543 29 C 11.977556 11.100241 8.855168 7.920854 7.522597 30 C 10.613631 9.797191 7.528506 6.552871 6.197469 31 C 14.299352 13.510940 11.215795 10.236607 9.862926 32 H 1.080589 3.137197 4.464567 4.892095 5.500278 33 H 3.150964 1.079889 2.879938 4.054627 4.431484 34 H 5.195468 5.483867 4.174848 2.766726 2.218490 35 H 7.452651 6.918518 6.345356 5.378024 3.813724 36 H 5.973169 4.902596 2.750844 2.174911 2.208852 37 H 9.268205 9.315227 7.001955 5.728533 5.882088 38 H 11.217594 11.003682 8.618666 7.404147 7.349971 39 H 13.432577 13.013955 10.621406 9.482138 9.287106 40 H 12.407873 11.373688 9.223810 8.393315 7.924218 41 H 9.942430 8.981340 6.797583 5.919203 5.502516 42 H 4.148715 2.668300 1.085132 2.174787 2.907815 43 H 3.892975 3.180755 1.092709 2.117050 3.557990 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772645 2.378497 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638987 3.743035 4.083668 3.662319 2.647693 22 C 3.118490 4.179488 4.711669 4.634064 3.879969 23 C 4.785093 5.670680 6.420037 6.697612 6.157699 24 C 4.861904 5.630186 6.080685 6.236808 5.774332 25 C 6.107099 6.701599 6.966567 7.141344 6.828146 26 C 7.154748 7.721278 8.096202 8.395736 8.118033 27 C 8.359719 8.824975 9.067378 9.361475 9.174347 28 C 8.657865 9.038248 9.058764 9.245188 9.130331 29 C 7.822362 8.191424 8.070528 8.128098 8.011222 30 C 6.520987 6.991120 6.966730 7.000749 6.782247 31 C 10.017323 10.326007 10.263196 10.451441 10.405888 32 H 5.663529 6.312490 7.000452 6.629567 5.798400 33 H 5.513532 6.102884 5.985985 4.898895 3.914075 34 H 1.081342 2.108008 3.394880 3.853821 3.427202 35 H 3.307634 2.181819 1.088659 2.160210 3.324107 36 H 3.477831 4.397211 4.403810 3.725949 2.718607 37 H 5.620951 6.456382 7.292876 7.671617 7.171157 38 H 7.189813 7.816919 8.373342 8.753883 8.426070 39 H 9.206784 9.664217 9.977330 10.338766 10.161075 40 H 8.326464 8.617453 8.319916 8.282399 8.231917 41 H 5.995496 6.455058 6.287774 6.172202 5.937173 42 H 4.304684 5.236433 5.258281 4.251746 2.951546 43 H 4.680524 5.870303 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365238 0.000000 25 C 4.864294 3.588323 2.539040 1.474583 0.000000 26 C 6.102829 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975516 4.405987 3.776835 2.419854 28 C 7.447347 6.306965 5.211362 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331459 7.342474 9.050904 9.478807 10.911657 33 H 5.010648 6.458455 8.786976 8.609234 9.786009 34 H 2.952324 3.073048 4.321926 4.696851 6.031528 35 H 4.930403 5.374478 6.848288 6.425957 7.132639 36 H 1.084756 2.125582 4.475312 3.907890 4.939808 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.307000 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064266 4.650159 3.401998 40 H 6.932082 6.144225 5.894670 4.629254 3.402385 41 H 4.457908 3.726152 4.039144 2.673909 2.143539 42 H 2.759940 4.148496 6.475199 6.207040 7.351458 43 H 3.058114 4.073787 6.035790 6.087858 7.361729 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421107 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452467 1.433680 2.452534 3.717609 32 H 11.926116 13.247651 13.643672 12.776294 11.401877 33 H 11.074104 12.194452 12.175035 11.023322 9.775574 34 H 6.936825 8.213795 8.682427 7.986601 6.666481 35 H 8.197646 9.056047 8.980323 8.024258 7.046445 36 H 6.270717 7.329776 7.304846 6.205652 4.916491 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631953 9.740311 9.747662 8.640843 7.374807 43 H 8.487849 9.693733 9.917544 8.980672 7.666766 31 32 33 34 35 31 C 0.000000 32 H 15.054339 0.000000 33 H 13.461826 4.166409 0.000000 34 H 10.072706 5.610058 6.085714 0.000000 35 H 10.099097 8.022433 6.978595 4.187793 0.000000 36 H 8.618917 6.900817 4.882186 3.961367 5.185148 37 H 6.628382 9.737053 9.759605 5.032183 7.665975 38 H 4.579107 11.772853 11.295700 6.812271 8.525470 39 H 2.673611 14.052483 13.176720 8.981256 9.940932 40 H 2.673770 13.255148 11.196352 8.609916 8.218178 41 H 4.593537 10.782900 8.885334 6.287600 6.417378 42 H 11.050204 5.198669 2.576495 4.789660 6.249064 43 H 11.272999 4.796780 3.545913 4.768875 7.314007 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634078 2.243046 0.000000 39 H 8.333351 4.693583 2.450805 0.000000 40 H 6.514254 6.336645 4.950920 4.297964 0.000000 41 H 4.097778 4.789958 4.289936 4.949507 2.475359 42 H 2.495236 7.476679 8.882301 10.717238 8.887348 43 H 3.194523 6.906369 8.551601 10.578304 9.394880 41 42 43 41 H 0.000000 42 H 6.536319 0.000000 43 H 7.010417 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202195 0.0637653 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4154523896 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000040 -0.000026 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2109. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2831 1701. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2109. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2502 1383. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001011 0.000000133 -0.000000517 2 9 0.000000664 0.000001936 -0.000000466 3 9 0.000001344 -0.000000119 0.000000694 4 8 -0.000000433 -0.000000027 -0.000000176 5 1 -0.000000423 0.000000052 -0.000000261 6 7 0.000000896 -0.000000129 0.000000459 7 7 0.000000065 -0.000000045 0.000000114 8 7 0.000000412 -0.000000459 0.000000329 9 7 -0.000000217 -0.000000228 0.000000035 10 7 -0.000000645 -0.000000539 0.000000011 11 6 0.000000369 0.000000042 0.000000143 12 6 0.000000872 -0.000000407 0.000000647 13 6 0.000000247 -0.000000669 0.000000349 14 6 0.000000166 -0.000000114 0.000000165 15 6 0.000000472 0.000000249 0.000000162 16 6 0.000000382 0.000000873 -0.000000196 17 6 0.000000670 0.000001447 -0.000000213 18 6 0.000001252 0.000001226 0.000000092 19 6 0.000001472 0.000000841 0.000000412 20 6 0.000001186 0.000000234 0.000000432 21 6 0.000000085 -0.000000220 0.000000071 22 6 -0.000000330 -0.000000173 -0.000000151 23 6 -0.000001223 0.000000062 -0.000000551 24 6 -0.000000722 -0.000000163 -0.000000294 25 6 -0.000000727 -0.000000246 -0.000000257 26 6 -0.000001177 -0.000000137 -0.000000518 27 6 -0.000001179 -0.000000373 -0.000000518 28 6 -0.000000645 -0.000000400 -0.000000204 29 6 -0.000000162 -0.000000452 -0.000000013 30 6 -0.000000245 -0.000000394 0.000000030 31 6 -0.000000723 -0.000000482 -0.000000040 32 1 0.000000195 0.000000307 -0.000000038 33 1 0.000001258 -0.000000659 0.000000844 34 1 -0.000000105 0.000000951 -0.000000416 35 1 0.000001544 0.000001551 0.000000075 36 1 0.000000346 -0.000000551 0.000000392 37 1 -0.000001569 0.000000179 -0.000000817 38 1 -0.000001538 0.000000039 -0.000000735 39 1 -0.000001512 -0.000000143 -0.000000644 40 1 0.000000145 -0.000000638 0.000000342 41 1 0.000000090 -0.000000499 0.000000262 42 1 0.000000606 -0.000000857 0.000000622 43 1 -0.000000153 -0.000000998 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001936 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000033 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 108 128 DE= -1.55D-11 DEPred=-1.83D-11 R= 8.43D-01 Trust test= 8.43D-01 RLast= 8.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00095 0.00227 0.00249 0.00418 0.00933 Eigenvalues --- 0.01186 0.01509 0.01548 0.01619 0.01829 Eigenvalues --- 0.01870 0.01964 0.02019 0.02052 0.02103 Eigenvalues --- 0.02123 0.02164 0.02171 0.02186 0.02216 Eigenvalues --- 0.02220 0.02235 0.02258 0.02323 0.02440 Eigenvalues --- 0.02477 0.02544 0.02588 0.02646 0.02837 Eigenvalues --- 0.03403 0.03571 0.04098 0.05342 0.05613 Eigenvalues --- 0.05747 0.05925 0.06605 0.06675 0.07559 Eigenvalues --- 0.07777 0.08664 0.09192 0.10399 0.12629 Eigenvalues --- 0.13281 0.14437 0.15627 0.15894 0.15956 Eigenvalues --- 0.15998 0.16007 0.16019 0.16045 0.16113 Eigenvalues --- 0.16646 0.17808 0.19961 0.20451 0.21358 Eigenvalues --- 0.22022 0.22372 0.22906 0.23079 0.24007 Eigenvalues --- 0.24120 0.24339 0.24496 0.24620 0.24991 Eigenvalues --- 0.25201 0.25894 0.26218 0.27351 0.28462 Eigenvalues --- 0.29456 0.29773 0.31014 0.31899 0.32383 Eigenvalues --- 0.33165 0.33904 0.34461 0.35043 0.35146 Eigenvalues --- 0.35327 0.35378 0.35421 0.35478 0.35541 Eigenvalues --- 0.35607 0.35677 0.35839 0.35969 0.36014 Eigenvalues --- 0.36060 0.36198 0.36698 0.40823 0.42357 Eigenvalues --- 0.42756 0.43939 0.44549 0.46047 0.46540 Eigenvalues --- 0.46898 0.48123 0.48374 0.49324 0.49834 Eigenvalues --- 0.51219 0.51530 0.52397 0.52795 0.53907 Eigenvalues --- 0.54760 0.56482 0.57194 0.59324 0.60693 Eigenvalues --- 0.64933 0.67619 1.38527 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-2.10170388D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 9.45573693D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004243 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 0.00000 0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 0.00000 0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 -0.00000 0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 -0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96314 -0.00000 0.00000 0.00000 0.00000 2.96314 R22 2.77290 -0.00000 0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 0.00000 0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 -0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98652 0.00000 0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 -0.00000 0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 -0.00000 0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 0.00000 0.00000 0.00000 0.00000 2.51989 R32 2.79168 0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64456 0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 0.00000 0.00000 2.70926 R45 2.61590 -0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 -0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79617 0.00000 0.00000 -0.00000 -0.00000 1.79617 A5 1.90787 0.00000 0.00000 0.00000 0.00000 1.90787 A6 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 -0.00000 0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 -0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93104 0.00000 0.00000 -0.00000 -0.00000 1.93104 A16 1.88966 -0.00000 0.00000 -0.00000 -0.00000 1.88966 A17 1.90191 -0.00000 0.00000 0.00000 0.00000 1.90191 A18 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A19 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A20 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A21 1.97115 0.00000 0.00000 -0.00000 -0.00000 1.97114 A22 2.00502 0.00000 0.00000 -0.00000 -0.00000 2.00502 A23 2.00656 0.00000 0.00000 -0.00000 -0.00000 2.00656 A24 2.12703 -0.00000 0.00000 0.00000 0.00000 2.12703 A25 2.10828 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2.10873 A44 2.18929 0.00000 0.00000 0.00000 0.00000 2.18929 A45 2.02629 -0.00000 0.00000 -0.00000 -0.00000 2.02629 A46 2.14644 0.00000 0.00000 0.00000 0.00000 2.14644 A47 1.92981 -0.00000 0.00000 -0.00000 -0.00000 1.92981 A48 1.94080 -0.00000 0.00000 -0.00000 -0.00000 1.94080 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19489 -0.00000 0.00000 0.00000 0.00000 2.19489 A51 2.09906 0.00000 0.00000 -0.00000 -0.00000 2.09906 A52 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A53 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A54 2.24915 0.00000 0.00000 0.00000 0.00000 2.24915 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 A57 2.21202 -0.00000 0.00000 -0.00000 -0.00000 2.21202 A58 2.12018 -0.00000 0.00000 -0.00000 -0.00000 2.12018 A59 2.08866 -0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07434 0.00000 0.00000 0.00000 0.00000 2.07434 A61 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A62 2.10157 -0.00000 0.00000 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-2.56369 D41 2.45033 -0.00000 0.00000 -0.00000 -0.00000 2.45032 D42 -0.07522 -0.00000 0.00000 -0.00000 -0.00000 -0.07523 D43 0.10052 0.00000 0.00000 0.00000 0.00000 0.10052 D44 2.67384 -0.00000 0.00000 0.00000 0.00000 2.67384 D45 -2.36175 0.00000 0.00000 0.00000 0.00000 -2.36174 D46 0.21157 -0.00000 0.00000 0.00000 0.00000 0.21157 D47 -2.85264 0.00000 0.00000 0.00000 0.00000 -2.85263 D48 0.30340 0.00000 0.00000 0.00000 0.00000 0.30340 D49 -0.25728 0.00000 0.00000 0.00000 0.00000 -0.25728 D50 2.89875 -0.00000 0.00000 0.00000 0.00000 2.89876 D51 2.32185 0.00000 0.00000 0.00000 0.00000 2.32185 D52 -0.80530 0.00000 0.00000 0.00000 0.00000 -0.80530 D53 0.03047 -0.00000 0.00000 -0.00000 -0.00000 0.03046 D54 3.04217 -0.00000 0.00000 -0.00000 -0.00000 3.04217 D55 -2.52106 -0.00000 0.00000 -0.00000 -0.00000 -2.52106 D56 0.49065 -0.00000 0.00000 -0.00000 -0.00000 0.49065 D57 1.19110 -0.00000 0.00000 -0.00000 -0.00000 1.19109 D58 -2.08039 -0.00000 0.00000 -0.00000 -0.00000 -2.08039 D59 -0.21495 0.00000 0.00000 0.00000 0.00000 -0.21495 D60 -2.56675 0.00000 0.00000 0.00000 0.00000 -2.56675 D61 2.31333 0.00000 0.00000 0.00000 0.00000 2.31334 D62 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D63 3.13312 -0.00000 0.00000 0.00000 0.00000 3.13312 D64 -0.20402 -0.00000 0.00000 -0.00000 -0.00000 -0.20402 D65 -0.02306 -0.00000 0.00000 -0.00000 -0.00000 -0.02306 D66 2.92299 0.00000 0.00000 -0.00000 -0.00000 2.92299 D67 -2.84909 -0.00000 0.00000 -0.00000 -0.00000 -2.84909 D68 0.46852 -0.00000 0.00000 -0.00000 -0.00000 0.46852 D69 0.48412 -0.00000 0.00000 -0.00000 -0.00000 0.48412 D70 -2.48146 -0.00000 0.00000 -0.00000 -0.00000 -2.48146 D71 -0.25695 0.00000 0.00000 0.00000 0.00000 -0.25695 D72 2.69625 0.00000 0.00000 0.00000 0.00000 2.69625 D73 2.76717 -0.00000 0.00000 0.00000 0.00000 2.76717 D74 -0.24004 -0.00000 0.00000 -0.00000 -0.00000 -0.24004 D75 -0.09098 -0.00000 0.00000 -0.00001 -0.00001 -0.09099 D76 3.02350 -0.00000 0.00000 -0.00001 -0.00001 3.02349 D77 1.24803 -0.00000 0.00000 -0.00001 -0.00001 1.24802 D78 -1.92067 -0.00000 0.00000 -0.00001 -0.00001 -1.92068 D79 -2.68760 0.00000 0.00000 -0.00001 -0.00001 -2.68761 D80 0.42688 -0.00000 0.00000 -0.00001 -0.00001 0.42687 D81 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D82 -3.13558 0.00000 0.00000 -0.00000 -0.00000 -3.13558 D83 3.13995 -0.00000 0.00000 0.00001 0.00001 3.13996 D84 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D85 3.14098 0.00000 0.00000 0.00007 0.00007 3.14105 D86 -0.00062 0.00000 0.00000 0.00007 0.00007 -0.00055 D87 -0.00133 0.00000 0.00000 0.00008 0.00008 -0.00125 D88 3.14025 0.00000 0.00000 0.00008 0.00008 3.14033 D89 -3.14151 -0.00000 0.00000 0.00001 0.00001 -3.14151 D90 0.00022 -0.00000 0.00000 0.00001 0.00001 0.00023 D91 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D92 -3.14136 0.00000 0.00000 0.00001 0.00001 -3.14135 D93 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D94 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00009 D95 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D96 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14123 -0.00000 0.00000 -0.00001 -0.00001 3.14122 D100 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D101 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D103 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D104 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D105 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 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 0.000241 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.639713D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733277 5.276100 7.319215 2 9 0 -1.124128 7.878313 3.771864 3 9 0 3.834259 9.718496 3.961290 4 8 0 3.139169 5.677378 4.877615 5 1 0 3.376267 5.429701 3.957912 6 7 0 5.318352 7.406729 0.969477 7 7 0 4.494880 6.002097 2.518920 8 7 0 4.996969 7.113137 3.110061 9 7 0 2.017037 7.547516 8.471829 10 7 0 -0.448394 9.374299 15.437589 11 6 0 4.707942 6.228384 1.237017 12 6 0 5.478144 7.936517 2.169326 13 6 0 4.934109 7.260007 4.554911 14 6 0 3.530505 6.987231 5.059297 15 6 0 2.380860 8.044485 4.920582 16 6 0 1.044658 7.520223 4.566591 17 6 0 0.090947 8.347757 4.105493 18 6 0 0.283549 9.778276 4.193690 19 6 0 1.559013 10.217541 4.182559 20 6 0 2.589639 9.395835 4.384423 21 6 0 3.039723 7.615070 6.291404 22 6 0 2.290636 6.927840 7.363308 23 6 0 1.090242 5.482050 8.895669 24 6 0 1.333312 6.743636 9.357393 25 6 0 0.942634 7.293543 10.668639 26 6 0 0.246535 6.522481 11.606369 27 6 0 -0.113355 7.052195 12.832509 28 6 0 0.220982 8.374234 13.142779 29 6 0 0.916094 9.154786 12.215169 30 6 0 1.270855 8.614312 10.991138 31 6 0 -0.149476 8.927615 14.412413 32 1 0 4.412974 5.519316 0.476826 33 1 0 5.925069 8.892351 2.399107 34 1 0 0.837727 6.466658 4.694972 35 1 0 -0.579305 10.398521 4.430241 36 1 0 3.646805 8.420228 6.691238 37 1 0 0.580728 4.667182 9.387379 38 1 0 -0.020419 5.496253 11.383002 39 1 0 -0.652400 6.446776 13.551770 40 1 0 1.175046 10.179342 12.455919 41 1 0 1.809229 9.212556 10.267190 42 1 0 5.278857 8.256578 4.810855 43 1 0 5.595454 6.522455 5.016053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245948 0.000000 3 F 5.951862 5.292235 0.000000 4 O 2.845868 4.923668 4.201599 0.000000 5 H 3.744511 5.126780 4.313180 0.981536 0.000000 6 N 7.596809 7.041400 4.061741 4.797191 4.075669 7 N 5.585369 6.055024 4.040851 2.739861 1.910401 8 N 5.634125 6.204136 2.977311 2.938890 2.485857 9 N 2.562883 5.662686 5.325450 4.204161 5.167987 10 N 9.352161 11.780650 12.254184 11.749505 12.726777 11 C 6.837295 6.569685 4.512856 4.002326 3.132814 12 C 6.900956 6.794226 3.014787 4.231943 3.728411 13 C 4.671465 6.139845 2.757938 2.414676 2.476549 14 C 3.356371 4.910918 2.959340 1.379082 1.913827 15 C 3.719779 3.692168 2.415558 2.485975 2.958828 16 C 3.617627 2.337403 3.602869 2.807097 3.190168 17 C 4.739234 1.344653 3.988998 4.125379 4.396607 18 C 5.669233 2.401948 3.558809 5.043777 5.341404 19 C 5.855494 3.583281 2.339818 4.857270 5.126040 20 C 5.130163 4.058346 1.353599 3.791061 4.065822 21 C 2.869491 4.873913 3.238073 2.400695 3.214697 22 C 1.743800 5.046036 4.663074 2.909008 3.875530 23 C 1.714968 6.074445 7.058697 4.514533 5.441515 24 C 2.543188 6.206821 6.649997 4.946356 5.920683 25 C 3.989215 7.223501 7.696131 6.400993 7.377692 26 C 4.705695 8.068239 9.029591 7.372765 8.335963 27 C 6.079554 9.154202 10.069327 8.703411 9.673077 28 C 6.767523 9.479942 9.958040 9.170702 10.148294 29 C 6.299394 8.779595 8.772684 8.418677 9.386746 30 C 4.984026 7.641698 7.563665 7.035008 8.002547 31 C 8.197059 10.736492 11.212565 10.596772 11.574231 32 H 7.352429 6.861606 5.487213 4.584158 3.633284 33 H 7.406474 7.252856 2.737593 4.923444 4.573425 34 H 3.017630 2.587233 4.482403 2.439868 2.839493 35 H 6.319288 2.661154 4.490200 6.026308 6.368580 36 H 3.733830 5.619450 3.028738 3.327183 4.060482 37 H 2.444679 6.689687 8.095905 5.282432 6.154314 38 H 4.431511 8.051199 9.368442 7.234353 8.165407 39 H 6.775448 9.895372 11.082039 9.497838 10.454985 40 H 7.123141 9.273281 8.913054 9.030844 9.981011 41 H 4.918537 7.250796 6.642372 6.581317 7.521474 42 H 5.267471 6.497753 2.223922 3.351864 3.512633 43 H 4.666300 6.967003 3.798554 2.601279 2.690457 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197792 6.630622 6.149572 0.000000 10 N 15.698820 14.237265 13.665020 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830938 15.431812 12 C 1.321305 2.197955 1.339576 7.200842 14.602666 13 C 3.608948 2.433212 1.453655 4.892261 12.323727 14 C 4.483191 2.890333 2.442518 3.774901 11.368319 15 C 4.964557 3.795841 3.315030 3.604262 10.971806 16 C 5.587179 4.289720 4.231780 4.024568 11.128585 17 C 6.168135 5.235835 5.155989 4.838915 11.391272 18 C 6.431876 5.899127 5.522096 5.126767 11.274936 19 C 5.688338 5.399721 4.754694 5.073130 11.463700 20 C 4.802528 4.315959 3.553863 4.522283 11.463096 21 C 5.792966 4.353252 3.768779 2.409295 9.945579 22 C 7.090661 5.402202 5.044669 1.299105 8.870257 23 C 9.187264 7.247409 7.169116 2.303202 7.766191 24 C 9.310068 7.570344 7.251764 1.377653 6.860295 25 C 10.641122 8.983553 8.579178 2.458622 5.385850 26 C 11.817305 10.044948 9.752064 3.743090 4.826389 27 C 13.052228 11.344984 10.983857 4.878467 3.505832 28 C 13.232858 11.694427 11.182837 5.072184 2.591206 29 C 12.202507 10.805758 10.184541 4.219951 3.506280 30 C 10.875393 9.433795 8.845837 2.835799 4.827455 31 C 14.591873 13.099002 12.550752 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589190 16.196240 33 H 2.149191 3.226975 2.128950 7.345696 14.520858 34 H 5.902461 4.280863 4.497685 4.101667 11.203227 35 H 7.463918 6.980620 6.605411 5.586023 11.055671 36 H 6.046470 4.896410 4.044287 2.566764 9.704615 37 H 10.040482 8.017376 8.055471 3.346273 7.734409 38 H 11.857230 9.960711 9.809692 4.102906 5.626906 39 H 13.960140 12.182612 11.890698 5.843229 3.488312 40 H 12.521690 11.278947 10.552430 4.848550 3.489127 41 H 10.100615 8.806558 8.111334 2.457410 5.644116 42 H 3.934461 3.309119 2.068724 4.954288 12.123456 43 H 4.151326 2.778077 2.083242 5.079193 12.380206 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481928 2.538632 0.000000 14 C 4.070876 3.611976 1.516218 0.000000 15 C 4.720401 4.144180 2.695960 1.568028 0.000000 16 C 5.116108 5.057270 3.898163 2.589648 1.478376 17 C 5.834084 5.739316 4.984114 3.819861 2.449499 18 C 6.396789 5.871451 5.300930 4.368287 2.816578 19 C 5.874125 4.961427 4.502990 3.884630 2.437679 20 C 4.942279 3.921699 3.176061 2.672463 1.468741 21 C 5.500244 4.800078 2.594258 1.467357 1.580396 22 C 6.622994 6.176980 3.871095 2.617111 2.687368 23 C 8.502924 8.397724 6.064538 4.789384 4.902355 24 C 8.808753 8.382774 6.024634 4.833283 4.740766 25 C 10.211151 9.655185 7.301416 6.185113 5.972652 26 C 11.292215 10.882418 8.499433 7.339251 7.181337 27 C 12.584872 12.072711 9.697355 8.585147 8.354899 28 C 12.902893 12.175631 9.859338 8.844173 8.507546 29 C 11.977553 11.100245 8.855179 7.920855 7.522587 30 C 10.613628 9.797195 7.528518 6.552873 6.197456 31 C 14.299350 13.510941 11.215796 10.236607 9.862929 32 H 1.080589 3.137197 4.464568 4.892092 5.500266 33 H 3.150964 1.079889 2.879938 4.054631 4.431493 34 H 5.195459 5.483871 4.174849 2.766728 2.218490 35 H 7.452631 6.918518 6.345356 5.378025 3.813725 36 H 5.973167 4.902597 2.750847 2.174911 2.208851 37 H 9.268206 9.315230 7.001958 5.728534 5.882086 38 H 11.217595 11.003677 8.618643 7.404143 7.350001 39 H 13.432577 13.013951 10.621389 9.482135 9.287129 40 H 12.407868 11.373694 9.223828 8.393318 7.924198 41 H 9.942427 8.981348 6.797606 5.919207 5.502488 42 H 4.148714 2.668300 1.085132 2.174787 2.907819 43 H 3.892977 3.180753 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638988 3.743036 4.083669 3.662319 2.647692 22 C 3.118494 4.179492 4.711673 4.634066 3.879969 23 C 4.785096 5.670684 6.420040 6.697613 6.157698 24 C 4.861912 5.630198 6.080696 6.236815 5.774335 25 C 6.107110 6.701614 6.966582 7.141353 6.828150 26 C 7.154787 7.721334 8.096258 8.395774 8.118055 27 C 8.359752 8.825023 9.067428 9.361509 9.174365 28 C 8.657873 9.038260 9.058777 9.245195 9.130334 29 C 7.822345 8.191399 8.070500 8.128075 8.011207 30 C 6.520966 6.991090 6.966698 7.000723 6.782230 31 C 10.017331 10.326018 10.263207 10.451447 10.405890 32 H 5.663511 6.312465 7.000426 6.629545 5.798385 33 H 5.513541 6.102894 5.985995 4.898906 3.914086 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181819 1.088659 2.160210 3.324107 36 H 3.477831 4.397211 4.403808 3.725946 2.718603 37 H 5.620950 6.456380 7.292874 7.671615 7.171154 38 H 7.189876 7.817009 8.373430 8.753945 8.426106 39 H 9.206831 9.664288 9.977403 10.338817 10.161103 40 H 8.326429 8.617401 8.319858 8.282353 8.231889 41 H 5.995447 6.454989 6.287697 6.172142 5.937135 42 H 4.304686 5.236436 5.258284 4.251749 2.951549 43 H 4.680523 5.870302 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615457 2.219634 1.365238 0.000000 25 C 4.864294 3.588323 2.539039 1.474583 0.000000 26 C 6.102828 4.727181 3.023613 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447347 6.306965 5.211361 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120047 4.128594 3.772887 2.484442 1.398630 31 C 8.822956 7.722896 6.621426 5.702775 4.228325 32 H 6.331454 7.342471 9.050903 9.478805 10.911654 33 H 5.010653 6.458460 8.786981 8.609237 9.786012 34 H 2.952326 3.073052 4.321929 4.696860 6.031538 35 H 4.930404 5.374483 6.848293 6.425971 7.132657 36 H 1.084756 2.125581 4.475313 3.907889 4.939806 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932082 6.144225 5.894670 4.629254 3.402385 41 H 4.457909 3.726152 4.039145 2.673909 2.143539 42 H 2.759942 4.148497 6.475200 6.207039 7.351456 43 H 3.058118 4.073789 6.035793 6.087857 7.361728 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717609 32 H 11.926118 13.247651 13.643669 12.776287 11.401871 33 H 11.074102 12.194450 12.175038 11.023329 9.775582 34 H 6.936861 8.213825 8.682434 7.986585 6.666462 35 H 8.197714 9.056109 8.980340 8.024226 7.046408 36 H 6.270710 7.329770 7.304845 6.205657 4.916497 37 H 2.911656 4.247230 5.289109 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631939 9.740299 9.747661 8.640854 7.374819 43 H 8.487826 9.693714 9.917545 8.980693 7.666789 31 32 33 34 35 31 C 0.000000 32 H 15.054335 0.000000 33 H 13.461830 4.166409 0.000000 34 H 10.072712 5.610044 6.085724 0.000000 35 H 10.099112 8.022405 6.978606 4.187793 0.000000 36 H 8.618917 6.900813 4.882190 3.961368 5.185148 37 H 6.628382 9.737053 9.759610 5.032182 7.665973 38 H 4.579107 11.772858 11.295694 6.812331 8.525578 39 H 2.673611 14.052486 13.176716 8.981300 9.941023 40 H 2.673770 13.255138 11.196363 8.609885 8.218108 41 H 4.593537 10.782891 8.885348 6.287558 6.417288 42 H 11.050204 5.198669 2.576495 4.789663 6.249068 43 H 11.273002 4.796783 3.545908 4.768875 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634065 2.243045 0.000000 39 H 8.333342 4.693582 2.450805 0.000000 40 H 6.514263 6.336645 4.950920 4.297965 0.000000 41 H 4.097792 4.789959 4.289936 4.949507 2.475359 42 H 2.495239 7.476681 8.882277 10.717220 8.887367 43 H 3.194529 6.906374 8.551559 10.578273 9.394915 41 42 43 41 H 0.000000 42 H 6.536345 0.000000 43 H 7.010462 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202197 0.0637653 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4155869072 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000052 0.000039 -0.000026 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1784. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2461 2409. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1784. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3223 1787. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001024 0.000000043 -0.000000489 2 9 0.000000612 0.000001905 -0.000000483 3 9 0.000001342 -0.000000089 0.000000661 4 8 -0.000000408 0.000000085 -0.000000347 5 1 -0.000000371 0.000000012 -0.000000149 6 7 0.000000912 -0.000000082 0.000000368 7 7 0.000000107 -0.000000044 0.000000043 8 7 0.000000486 -0.000000408 0.000000459 9 7 -0.000000253 -0.000000260 -0.000000088 10 7 -0.000000610 -0.000000631 -0.000000174 11 6 0.000000326 -0.000000046 0.000000238 12 6 0.000000824 -0.000000470 0.000000584 13 6 0.000000156 -0.000000591 0.000000339 14 6 -0.000000194 -0.000000362 0.000000175 15 6 0.000000685 0.000000471 0.000000105 16 6 0.000000254 0.000000981 -0.000000178 17 6 0.000000789 0.000001240 -0.000000163 18 6 0.000001432 0.000001349 0.000000089 19 6 0.000001479 0.000000756 0.000000383 20 6 0.000000985 0.000000225 0.000000475 21 6 0.000000259 -0.000000193 0.000000105 22 6 -0.000000378 -0.000000087 -0.000000087 23 6 -0.000001073 0.000000078 -0.000000641 24 6 -0.000000814 -0.000000124 -0.000000245 25 6 -0.000000723 -0.000000190 -0.000000248 26 6 -0.000001145 -0.000000099 -0.000000584 27 6 -0.000001163 -0.000000145 -0.000000392 28 6 -0.000000687 -0.000000462 -0.000000182 29 6 -0.000000223 -0.000000472 0.000000143 30 6 -0.000000264 -0.000000526 0.000000035 31 6 -0.000000695 -0.000000445 -0.000000012 32 1 0.000000208 0.000000336 -0.000000047 33 1 0.000001247 -0.000000632 0.000000883 34 1 -0.000000084 0.000000923 -0.000000440 35 1 0.000001518 0.000001570 0.000000095 36 1 0.000000368 -0.000000592 0.000000433 37 1 -0.000001574 0.000000155 -0.000000805 38 1 -0.000001572 0.000000022 -0.000000750 39 1 -0.000001520 -0.000000125 -0.000000670 40 1 0.000000150 -0.000000681 0.000000344 41 1 0.000000124 -0.000000489 0.000000237 42 1 0.000000606 -0.000000857 0.000000632 43 1 -0.000000096 -0.000001049 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001905 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000033 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 108 129 DE= -4.27D-11 DEPred=-1.64D-11 R= 2.61D+00 Trust test= 2.61D+00 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00107 0.00226 0.00236 0.00426 0.00932 Eigenvalues --- 0.01186 0.01512 0.01548 0.01619 0.01829 Eigenvalues --- 0.01870 0.01963 0.02020 0.02052 0.02104 Eigenvalues --- 0.02123 0.02163 0.02171 0.02186 0.02216 Eigenvalues --- 0.02220 0.02235 0.02258 0.02322 0.02439 Eigenvalues --- 0.02477 0.02544 0.02588 0.02646 0.02836 Eigenvalues --- 0.03392 0.03588 0.04105 0.05351 0.05613 Eigenvalues --- 0.05749 0.05924 0.06607 0.06675 0.07559 Eigenvalues --- 0.07779 0.08664 0.09192 0.10403 0.12641 Eigenvalues --- 0.13283 0.14459 0.15637 0.15894 0.15959 Eigenvalues --- 0.15998 0.16007 0.16019 0.16045 0.16114 Eigenvalues --- 0.16655 0.17815 0.19973 0.20485 0.21360 Eigenvalues --- 0.22022 0.22389 0.22907 0.23092 0.24007 Eigenvalues --- 0.24123 0.24341 0.24497 0.24620 0.24992 Eigenvalues --- 0.25203 0.25893 0.26223 0.27371 0.28464 Eigenvalues --- 0.29461 0.29774 0.31011 0.31894 0.32384 Eigenvalues --- 0.33165 0.33904 0.34462 0.35043 0.35145 Eigenvalues --- 0.35327 0.35379 0.35421 0.35478 0.35541 Eigenvalues --- 0.35607 0.35678 0.35842 0.35969 0.36013 Eigenvalues --- 0.36061 0.36199 0.36698 0.40823 0.42357 Eigenvalues --- 0.42756 0.43920 0.44559 0.46047 0.46547 Eigenvalues --- 0.46898 0.48123 0.48376 0.49325 0.49834 Eigenvalues --- 0.51220 0.51525 0.52407 0.52796 0.53908 Eigenvalues --- 0.54794 0.56483 0.57199 0.59332 0.60693 Eigenvalues --- 0.64934 0.67619 1.38462 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-1.54508562D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.07196198D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003462 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 -0.00000 0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 -0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96314 -0.00000 0.00000 0.00000 0.00000 2.96315 R22 2.77290 -0.00000 0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 0.00000 0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 -0.00000 0.00000 -0.00000 -0.00000 2.77552 R25 2.98651 0.00000 0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 -0.00000 0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 0.00000 0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 -0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 0.00000 0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 -0.00000 0.00000 0.00000 0.00000 2.51989 R32 2.79168 -0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 0.00000 0.00000 2.70926 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55365 -0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 -0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79617 0.00000 0.00000 0.00000 0.00000 1.79617 A5 1.90787 -0.00000 0.00000 -0.00000 -0.00000 1.90787 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99788 0.00000 0.00000 0.00000 0.00000 1.99788 A10 2.15941 -0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88966 0.00000 0.00000 0.00000 0.00000 1.88966 A17 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A18 1.96153 -0.00000 0.00000 0.00000 0.00000 1.96153 A19 1.87388 0.00000 0.00000 -0.00000 -0.00000 1.87388 A20 1.90505 0.00000 0.00000 -0.00000 -0.00000 1.90505 A21 1.97114 0.00000 0.00000 0.00000 0.00000 1.97114 A22 2.00502 0.00000 0.00000 0.00000 0.00000 2.00502 A23 2.00656 0.00000 0.00000 0.00000 0.00000 2.00656 A24 2.12703 -0.00000 0.00000 -0.00000 -0.00000 2.12703 A25 2.10828 -0.00000 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0.00000 2.10157 A63 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 0.00000 0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A67 2.09400 -0.00000 0.00000 0.00000 0.00000 2.09400 A68 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A71 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A72 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 0.00000 -0.00000 -0.00000 2.07645 A75 2.09790 -0.00000 0.00000 0.00000 0.00000 2.09790 A76 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00920 -0.00000 0.00000 0.00000 0.00000 0.00920 D2 3.12517 -0.00000 0.00000 -0.00000 -0.00000 3.12517 D3 -0.00783 -0.00000 0.00000 -0.00000 -0.00000 -0.00783 D4 3.14005 0.00000 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0.00000 0.00000 -2.56368 D41 2.45032 0.00000 0.00000 -0.00000 -0.00000 2.45032 D42 -0.07523 0.00000 0.00000 0.00000 0.00000 -0.07523 D43 0.10052 -0.00000 0.00000 0.00000 0.00000 0.10053 D44 2.67384 -0.00000 0.00000 -0.00000 -0.00000 2.67384 D45 -2.36174 -0.00000 0.00000 0.00000 0.00000 -2.36174 D46 0.21157 -0.00000 0.00000 -0.00000 -0.00000 0.21157 D47 -2.85263 0.00000 0.00000 0.00001 0.00001 -2.85263 D48 0.30340 -0.00000 0.00000 0.00000 0.00000 0.30341 D49 -0.25728 0.00000 0.00000 0.00000 0.00000 -0.25728 D50 2.89876 -0.00000 0.00000 0.00000 0.00000 2.89876 D51 2.32185 0.00000 0.00000 0.00001 0.00001 2.32186 D52 -0.80530 0.00000 0.00000 0.00000 0.00000 -0.80529 D53 0.03046 -0.00000 0.00000 -0.00001 -0.00001 0.03046 D54 3.04217 -0.00000 0.00000 -0.00001 -0.00001 3.04216 D55 -2.52106 0.00000 0.00000 -0.00000 -0.00000 -2.52106 D56 0.49065 -0.00000 0.00000 -0.00000 -0.00000 0.49064 D57 1.19109 -0.00000 0.00000 -0.00001 -0.00001 1.19109 D58 -2.08039 -0.00000 0.00000 -0.00001 -0.00001 -2.08040 D59 -0.21495 -0.00000 0.00000 -0.00000 -0.00000 -0.21495 D60 -2.56675 -0.00000 0.00000 -0.00000 -0.00000 -2.56676 D61 2.31334 -0.00000 0.00000 0.00000 0.00000 2.31334 D62 -0.03847 -0.00000 0.00000 0.00000 0.00000 -0.03847 D63 3.13312 -0.00000 0.00000 -0.00000 -0.00000 3.13312 D64 -0.20402 -0.00000 0.00000 -0.00000 -0.00000 -0.20402 D65 -0.02306 0.00000 0.00000 0.00000 0.00000 -0.02306 D66 2.92299 0.00000 0.00000 0.00000 0.00000 2.92299 D67 -2.84909 0.00000 0.00000 -0.00000 -0.00000 -2.84909 D68 0.46852 0.00000 0.00000 -0.00000 -0.00000 0.46852 D69 0.48412 -0.00000 0.00000 -0.00000 -0.00000 0.48412 D70 -2.48146 -0.00000 0.00000 -0.00000 -0.00000 -2.48146 D71 -0.25695 0.00000 0.00000 0.00000 0.00000 -0.25695 D72 2.69625 0.00000 0.00000 0.00000 0.00000 2.69625 D73 2.76717 -0.00000 0.00000 0.00000 0.00000 2.76717 D74 -0.24004 -0.00000 0.00000 0.00000 0.00000 -0.24004 D75 -0.09099 -0.00000 0.00000 -0.00001 -0.00001 -0.09100 D76 3.02349 -0.00000 0.00000 -0.00001 -0.00001 3.02348 D77 1.24802 -0.00000 0.00000 -0.00001 -0.00001 1.24801 D78 -1.92068 -0.00000 0.00000 -0.00001 -0.00001 -1.92070 D79 -2.68761 -0.00000 0.00000 -0.00001 -0.00001 -2.68762 D80 0.42687 -0.00000 0.00000 -0.00001 -0.00001 0.42686 D81 0.00533 0.00000 0.00000 -0.00000 -0.00000 0.00533 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.13996 -0.00000 0.00000 -0.00001 -0.00001 3.13995 D84 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D85 3.14105 0.00000 0.00000 -0.00004 -0.00004 3.14102 D86 -0.00055 -0.00000 0.00000 -0.00004 -0.00004 -0.00059 D87 -0.00125 -0.00000 0.00000 -0.00004 -0.00004 -0.00130 D88 3.14033 -0.00000 0.00000 -0.00005 -0.00005 3.14029 D89 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D90 0.00023 -0.00000 0.00000 -0.00001 -0.00001 0.00023 D91 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D92 -3.14135 0.00000 0.00000 -0.00001 -0.00001 -3.14135 D93 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D94 0.00009 0.00000 0.00000 0.00000 0.00000 0.00010 D95 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D100 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D103 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D104 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 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 0.000189 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-6.805420D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733261 5.276110 7.319210 2 9 0 -1.124129 7.878278 3.771825 3 9 0 3.834241 9.718504 3.961288 4 8 0 3.139174 5.677384 4.877621 5 1 0 3.376284 5.429702 3.957922 6 7 0 5.318362 7.406730 0.969487 7 7 0 4.494906 6.002094 2.518936 8 7 0 4.996975 7.113146 3.110072 9 7 0 2.017025 7.547524 8.471828 10 7 0 -0.448344 9.374282 15.437615 11 6 0 4.707970 6.228376 1.237032 12 6 0 5.478141 7.936528 2.169334 13 6 0 4.934104 7.260024 4.554920 14 6 0 3.530499 6.987239 5.059299 15 6 0 2.380847 8.044486 4.920574 16 6 0 1.044652 7.520211 4.566576 17 6 0 0.090939 8.347734 4.105462 18 6 0 0.283529 9.778256 4.193651 19 6 0 1.558989 10.217531 4.182531 20 6 0 2.589620 9.395834 4.384410 21 6 0 3.039706 7.615081 6.291400 22 6 0 2.290621 6.927849 7.363305 23 6 0 1.090228 5.482058 8.895665 24 6 0 1.333300 6.743643 9.357391 25 6 0 0.942630 7.293546 10.668642 26 6 0 0.246492 6.522498 11.606354 27 6 0 -0.113384 7.052208 12.832499 28 6 0 0.221004 8.374228 13.142793 29 6 0 0.916154 9.154767 12.215200 30 6 0 1.270902 8.614297 10.991163 31 6 0 -0.149438 8.927602 14.412434 32 1 0 4.413016 5.519299 0.476845 33 1 0 5.925050 8.892370 2.399110 34 1 0 0.837729 6.466645 4.694961 35 1 0 -0.579334 10.398494 4.430188 36 1 0 3.646782 8.420244 6.691235 37 1 0 0.580719 4.667188 9.387377 38 1 0 -0.020506 5.496286 11.382967 39 1 0 -0.652460 6.446799 13.551747 40 1 0 1.175146 10.179309 12.455969 41 1 0 1.809305 9.212531 10.267228 42 1 0 5.278842 8.256600 4.810861 43 1 0 5.595452 6.522481 5.016071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245940 0.000000 3 F 5.951859 5.292236 0.000000 4 O 2.845869 4.923664 4.201599 0.000000 5 H 3.744513 5.126780 4.313184 0.981536 0.000000 6 N 7.596807 7.041388 4.061747 4.797187 4.075666 7 N 5.585371 6.055026 4.040861 2.739861 1.910400 8 N 5.634126 6.204132 2.977316 2.938889 2.485855 9 N 2.562883 5.662709 5.325448 4.204161 5.167988 10 N 9.352161 11.780721 12.254188 11.749504 12.726777 11 C 6.837294 6.569682 4.512866 4.002324 3.132812 12 C 6.900955 6.794213 3.014787 4.231940 3.728408 13 C 4.671468 6.139842 2.757938 2.414676 2.476548 14 C 3.356371 4.910917 2.959340 1.379081 1.913828 15 C 3.719776 3.692168 2.415558 2.485976 2.958832 16 C 3.617619 2.337403 3.602870 2.807096 3.190172 17 C 4.739227 1.344653 3.988998 4.125377 4.396609 18 C 5.669229 2.401948 3.558809 5.043776 5.341406 19 C 5.855491 3.583282 2.339818 4.857270 5.126043 20 C 5.130159 4.058346 1.353599 3.791061 4.065826 21 C 2.869491 4.873916 3.238070 2.400695 3.214698 22 C 1.743800 5.046044 4.663072 2.909009 3.875531 23 C 1.714968 6.074454 7.058695 4.514534 5.441517 24 C 2.543188 6.206843 6.649995 4.946356 5.920684 25 C 3.989215 7.223537 7.696131 6.400993 7.377692 26 C 4.705695 8.068245 9.029586 7.372766 8.335965 27 C 6.079554 9.154224 10.069324 8.703412 9.673078 28 C 6.767523 9.479999 9.958042 9.170701 10.148294 29 C 6.299394 8.779679 8.772691 8.418675 9.386746 30 C 4.984025 7.641776 7.563671 7.035005 8.002547 31 C 8.197059 10.736557 11.212568 10.596771 11.574232 32 H 7.352428 6.861606 5.487225 4.584156 3.633282 33 H 7.406472 7.252838 2.737586 4.923440 4.573421 34 H 3.017621 2.587232 4.482404 2.439867 2.839497 35 H 6.319285 2.661153 4.490200 6.026308 6.368583 36 H 3.733831 5.619455 3.028734 3.327183 4.060482 37 H 2.444679 6.689696 8.095903 5.282433 6.154315 38 H 4.431512 8.051171 9.368432 7.234356 8.165409 39 H 6.775448 9.895376 11.082033 9.497840 10.454987 40 H 7.123141 9.273390 8.913065 9.030841 9.981010 41 H 4.918537 7.250899 6.642384 6.581313 7.521473 42 H 5.267474 6.497750 2.223918 3.351864 3.512632 43 H 4.666306 6.967001 3.798552 2.601280 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197790 6.630623 6.149570 0.000000 10 N 15.698819 14.237263 13.665013 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830938 15.431813 12 C 1.321305 2.197955 1.339576 7.200838 14.602659 13 C 3.608948 2.433211 1.453655 4.892256 12.323712 14 C 4.483190 2.890335 2.442518 3.774900 11.368316 15 C 4.964556 3.795849 3.315032 3.604267 10.971821 16 C 5.587175 4.289727 4.231780 4.024580 11.128617 17 C 6.168126 5.235839 5.155987 4.838935 11.391327 18 C 6.431867 5.899132 5.522094 5.126789 11.274997 19 C 5.688334 5.399728 4.754695 5.073145 11.463742 20 C 4.802528 4.315968 3.553866 4.522289 11.463116 21 C 5.792965 4.353254 3.768778 2.409295 9.945579 22 C 7.090659 5.402204 5.044668 1.299105 8.870257 23 C 9.187262 7.247410 7.169115 2.303202 7.766191 24 C 9.310067 7.570345 7.251762 1.377653 6.860295 25 C 10.641120 8.983552 8.579174 2.458622 5.385850 26 C 11.817304 10.044949 9.752065 3.743090 4.826389 27 C 13.052227 11.344984 10.983856 4.878467 3.505832 28 C 13.232856 11.694426 11.182831 5.072184 2.591206 29 C 12.202505 10.805756 10.184532 4.219951 3.506280 30 C 10.875391 9.433792 8.845828 2.835799 4.827455 31 C 14.591871 13.099001 12.550745 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589192 16.196246 33 H 2.149191 3.226975 2.128950 7.345690 14.520847 34 H 5.902456 4.280869 4.497685 4.101678 11.203257 35 H 7.463908 6.980625 6.605410 5.586050 11.055751 36 H 6.046469 4.896411 4.044287 2.566760 9.704608 37 H 10.040480 8.017376 8.055470 3.346273 7.734409 38 H 11.857229 9.960715 9.809697 4.102906 5.626906 39 H 13.960138 12.182613 11.890699 5.843229 3.488312 40 H 12.521689 11.278943 10.552418 4.848550 3.489127 41 H 10.100613 8.806554 8.111322 2.457409 5.644116 42 H 3.934462 3.309119 2.068724 4.954283 12.123440 43 H 4.151327 2.778073 2.083241 5.079183 12.380179 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070876 3.611974 1.516218 0.000000 15 C 4.720406 4.144177 2.695961 1.568029 0.000000 16 C 5.116111 5.057263 3.898162 2.589647 1.478376 17 C 5.834084 5.739305 4.984112 3.819860 2.449499 18 C 6.396789 5.871440 5.300929 4.368287 2.816579 19 C 5.874129 4.961420 4.502990 3.884631 2.437680 20 C 4.942285 3.921695 3.176061 2.672463 1.468741 21 C 5.500244 4.800075 2.594257 1.467357 1.580395 22 C 6.622994 6.176977 3.871094 2.617110 2.687369 23 C 8.502923 8.397722 6.064538 4.789384 4.902356 24 C 8.808753 8.382771 6.024630 4.833282 4.740770 25 C 10.211152 9.655180 7.301409 6.185112 5.972660 26 C 11.292215 10.882416 8.499433 7.339251 7.181335 27 C 12.584872 12.072708 9.697352 8.585147 8.354901 28 C 12.902894 12.175626 9.859326 8.844171 8.507558 29 C 11.977554 11.100237 8.855160 7.920852 7.522608 30 C 10.613629 9.797188 7.528501 6.552870 6.197477 31 C 14.299351 13.510935 11.215783 10.236604 9.862943 32 H 1.080589 3.137197 4.464567 4.892093 5.500273 33 H 3.150964 1.079889 2.879938 4.054627 4.431485 34 H 5.195460 5.483864 4.174848 2.766726 2.218490 35 H 7.452631 6.918507 6.345356 5.378026 3.813726 36 H 5.973168 4.902596 2.750845 2.174911 2.208852 37 H 9.268206 9.315228 7.001957 5.728534 5.882086 38 H 11.217595 11.003678 8.618651 7.404144 7.349989 39 H 13.432577 13.013950 10.621390 9.482136 9.287126 40 H 12.407870 11.373684 9.223803 8.393313 7.924226 41 H 9.942428 8.981338 6.797581 5.919202 5.502518 42 H 4.148715 2.668300 1.085132 2.174787 2.907818 43 H 3.892975 3.180755 1.092709 2.117049 3.557992 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743038 4.083673 3.662322 2.647692 22 C 3.118497 4.179499 4.711681 4.634071 3.879970 23 C 4.785098 5.670690 6.420048 6.697618 6.157698 24 C 4.861923 5.630216 6.080716 6.236827 5.774340 25 C 6.107127 6.701643 6.966613 7.141374 6.828159 26 C 7.154786 7.721338 8.096264 8.395777 8.118053 27 C 8.359759 8.825039 9.067446 9.361520 9.174368 28 C 8.657901 9.038305 9.058826 9.245229 9.130350 29 C 7.822387 8.191467 8.070576 8.128129 8.011234 30 C 6.521007 6.991155 6.966769 7.000773 6.782256 31 C 10.017361 10.326069 10.263264 10.451486 10.405909 32 H 5.663516 6.312468 7.000430 6.629552 5.798393 33 H 5.513530 6.102878 5.985978 4.898890 3.914075 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477832 4.397215 4.403815 3.725952 2.718604 37 H 5.620953 6.456387 7.292882 7.671620 7.171155 38 H 7.189856 7.816985 8.373408 8.753927 8.426092 39 H 9.206830 9.664290 9.977406 10.338817 10.161100 40 H 8.326485 8.617490 8.319959 8.282425 8.231927 41 H 5.995505 6.455077 6.287796 6.172214 5.937174 42 H 4.304684 5.236433 5.258283 4.251748 2.951547 43 H 4.680523 5.870300 6.284343 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615457 2.219634 1.365237 0.000000 25 C 4.864294 3.588323 2.539039 1.474583 0.000000 26 C 6.102828 4.727181 3.023613 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331456 7.342473 9.050903 9.478807 10.911657 33 H 5.010649 6.458455 8.786977 8.609232 9.786005 34 H 2.952326 3.073054 4.321931 4.696869 6.031553 35 H 4.930411 5.374494 6.848304 6.425997 7.132698 36 H 1.084756 2.125580 4.475312 3.907887 4.939802 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457908 3.726152 4.039144 2.673909 2.143539 42 H 2.759941 4.148496 6.475199 6.207035 7.351449 43 H 3.058116 4.073787 6.035791 6.087850 7.361715 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717609 32 H 11.926118 13.247653 13.643673 12.776293 11.401876 33 H 11.074098 12.194445 12.175029 11.023317 9.775571 34 H 6.936860 8.213832 8.682458 7.986623 6.666499 35 H 8.197724 9.056135 8.980405 8.024323 7.046497 36 H 6.270710 7.329768 7.304839 6.205646 4.916487 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631940 9.740296 9.747649 8.640833 7.374800 43 H 8.487826 9.693708 9.917523 8.980658 7.666756 31 32 33 34 35 31 C 0.000000 32 H 15.054340 0.000000 33 H 13.461820 4.166409 0.000000 34 H 10.072740 5.610048 6.085714 0.000000 35 H 10.099186 8.022407 6.978588 4.187793 0.000000 36 H 8.618910 6.900815 4.882186 3.961368 5.185157 37 H 6.628382 9.737052 9.759607 5.032184 7.665984 38 H 4.579107 11.772856 11.295694 6.812312 8.525554 39 H 2.673611 14.052486 13.176713 8.981298 9.941030 40 H 2.673770 13.255146 11.196348 8.609934 8.218235 41 H 4.593538 10.782897 8.885333 6.287608 6.417409 42 H 11.050189 5.198669 2.576495 4.789662 6.249068 43 H 11.272977 4.796781 3.545913 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634069 2.243045 0.000000 39 H 8.333342 4.693583 2.450806 0.000000 40 H 6.514249 6.336645 4.950920 4.297965 0.000000 41 H 4.097776 4.789958 4.289936 4.949507 2.475359 42 H 2.495237 7.476680 8.882286 10.717221 8.887340 43 H 3.194526 6.906372 8.551574 10.578275 9.394869 41 42 43 41 H 0.000000 42 H 6.536317 0.000000 43 H 7.010416 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202187 0.0637651 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4148959992 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000012 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3426 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2275 1824. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001011 0.000000083 -0.000000520 2 9 0.000000612 0.000001905 -0.000000477 3 9 0.000001309 -0.000000082 0.000000692 4 8 -0.000000464 0.000000001 -0.000000182 5 1 -0.000000367 0.000000109 -0.000000209 6 7 0.000000887 -0.000000114 0.000000497 7 7 0.000000077 -0.000000136 0.000000040 8 7 0.000000393 -0.000000372 0.000000285 9 7 -0.000000315 -0.000000247 -0.000000070 10 7 -0.000000602 -0.000000688 -0.000000299 11 6 0.000000341 0.000000038 0.000000197 12 6 0.000000936 -0.000000442 0.000000626 13 6 0.000000241 -0.000000698 0.000000404 14 6 0.000000004 -0.000000186 0.000000043 15 6 0.000000518 0.000000257 0.000000062 16 6 0.000000323 0.000000899 -0.000000179 17 6 0.000000775 0.000001363 -0.000000185 18 6 0.000001329 0.000001243 0.000000136 19 6 0.000001537 0.000000723 0.000000409 20 6 0.000001108 0.000000392 0.000000355 21 6 0.000000115 -0.000000295 0.000000274 22 6 -0.000000321 -0.000000124 -0.000000082 23 6 -0.000001155 0.000000071 -0.000000601 24 6 -0.000000689 -0.000000128 -0.000000274 25 6 -0.000000713 -0.000000208 -0.000000246 26 6 -0.000001173 -0.000000112 -0.000000511 27 6 -0.000001142 -0.000000152 -0.000000454 28 6 -0.000000710 -0.000000445 -0.000000149 29 6 -0.000000250 -0.000000528 0.000000130 30 6 -0.000000255 -0.000000444 0.000000046 31 6 -0.000000682 -0.000000381 0.000000073 32 1 0.000000204 0.000000327 -0.000000049 33 1 0.000001229 -0.000000655 0.000000837 34 1 -0.000000092 0.000000953 -0.000000431 35 1 0.000001515 0.000001610 0.000000105 36 1 0.000000382 -0.000000534 0.000000385 37 1 -0.000001582 0.000000154 -0.000000811 38 1 -0.000001547 0.000000002 -0.000000748 39 1 -0.000001507 -0.000000140 -0.000000664 40 1 0.000000135 -0.000000657 0.000000328 41 1 0.000000105 -0.000000487 0.000000238 42 1 0.000000606 -0.000000846 0.000000632 43 1 -0.000000102 -0.000001029 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001905 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000027 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 108 130 DE= 4.55D-11 DEPred=-6.81D-12 R=-6.68D+00 Trust test=-6.68D+00 RLast= 9.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00087 0.00228 0.00259 0.00428 0.00933 Eigenvalues --- 0.01186 0.01517 0.01551 0.01620 0.01829 Eigenvalues --- 0.01871 0.01962 0.02021 0.02052 0.02104 Eigenvalues --- 0.02123 0.02163 0.02171 0.02186 0.02216 Eigenvalues --- 0.02220 0.02235 0.02259 0.02323 0.02440 Eigenvalues --- 0.02477 0.02544 0.02589 0.02646 0.02836 Eigenvalues --- 0.03379 0.03588 0.04096 0.05365 0.05613 Eigenvalues --- 0.05755 0.05925 0.06608 0.06675 0.07560 Eigenvalues --- 0.07780 0.08674 0.09193 0.10403 0.12646 Eigenvalues --- 0.13285 0.14466 0.15655 0.15894 0.15961 Eigenvalues --- 0.15998 0.16007 0.16019 0.16046 0.16114 Eigenvalues --- 0.16672 0.17821 0.19990 0.20509 0.21358 Eigenvalues --- 0.22022 0.22393 0.22906 0.23097 0.24007 Eigenvalues --- 0.24120 0.24339 0.24507 0.24620 0.24993 Eigenvalues --- 0.25207 0.25897 0.26221 0.27371 0.28471 Eigenvalues --- 0.29465 0.29774 0.31025 0.31901 0.32385 Eigenvalues --- 0.33165 0.33904 0.34466 0.35043 0.35146 Eigenvalues --- 0.35328 0.35379 0.35421 0.35478 0.35541 Eigenvalues --- 0.35607 0.35683 0.35845 0.35970 0.36014 Eigenvalues --- 0.36068 0.36200 0.36698 0.40824 0.42358 Eigenvalues --- 0.42756 0.43942 0.44564 0.46048 0.46570 Eigenvalues --- 0.46898 0.48123 0.48377 0.49325 0.49856 Eigenvalues --- 0.51238 0.51544 0.52412 0.52791 0.53905 Eigenvalues --- 0.54819 0.56486 0.57200 0.59350 0.60719 Eigenvalues --- 0.64936 0.67619 1.39062 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-1.04777561D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 8.73439230D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005908 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 -0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R4 2.55793 -0.00000 0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 -0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 -0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 -0.00000 0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 -0.00000 0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96315 0.00000 0.00000 -0.00000 -0.00000 2.96314 R22 2.77290 0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 0.00000 0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98651 0.00000 0.00000 0.00000 0.00000 2.98652 R26 2.54025 -0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 -0.00000 0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 0.00000 0.00000 0.00000 0.00000 2.05727 R31 2.51989 -0.00000 0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57993 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64456 -0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 -0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 -0.00000 0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79617 -0.00000 0.00000 -0.00000 -0.00000 1.79617 A5 1.90787 0.00000 0.00000 0.00000 0.00000 1.90787 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 -0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99788 -0.00000 0.00000 0.00000 0.00000 1.99788 A10 2.15941 -0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 -0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93104 0.00000 0.00000 -0.00000 -0.00000 1.93104 A16 1.88966 -0.00000 0.00000 -0.00000 -0.00000 1.88966 A17 1.90191 -0.00000 0.00000 0.00000 0.00000 1.90191 A18 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A19 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A20 1.90505 0.00000 0.00000 -0.00000 -0.00000 1.90505 A21 1.97114 -0.00000 0.00000 -0.00000 -0.00000 1.97114 A22 2.00502 0.00000 0.00000 -0.00000 -0.00000 2.00502 A23 2.00656 0.00000 0.00000 -0.00000 -0.00000 2.00656 A24 2.12703 -0.00000 0.00000 0.00000 0.00000 2.12703 A25 2.10828 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2.45032 -0.00000 0.00000 0.00000 0.00000 2.45032 D42 -0.07523 -0.00000 0.00000 -0.00000 -0.00000 -0.07523 D43 0.10053 0.00000 0.00000 -0.00000 -0.00000 0.10052 D44 2.67384 0.00000 0.00000 0.00000 0.00000 2.67384 D45 -2.36174 0.00000 0.00000 -0.00000 -0.00000 -2.36174 D46 0.21157 0.00000 0.00000 0.00000 0.00000 0.21157 D47 -2.85263 -0.00000 0.00000 -0.00001 -0.00001 -2.85263 D48 0.30341 -0.00000 0.00000 -0.00000 -0.00000 0.30340 D49 -0.25728 0.00000 0.00000 -0.00000 -0.00000 -0.25728 D50 2.89876 0.00000 0.00000 -0.00000 -0.00000 2.89876 D51 2.32186 -0.00000 0.00000 -0.00001 -0.00001 2.32185 D52 -0.80529 -0.00000 0.00000 -0.00000 -0.00000 -0.80530 D53 0.03046 -0.00000 0.00000 0.00001 0.00001 0.03046 D54 3.04216 0.00000 0.00000 0.00001 0.00001 3.04217 D55 -2.52106 -0.00000 0.00000 0.00000 0.00000 -2.52106 D56 0.49064 0.00000 0.00000 0.00000 0.00000 0.49065 D57 1.19109 0.00000 0.00000 0.00001 0.00001 1.19109 D58 -2.08040 0.00000 0.00000 0.00001 0.00001 -2.08039 D59 -0.21495 0.00000 0.00000 0.00000 0.00000 -0.21495 D60 -2.56676 0.00000 0.00000 0.00000 0.00000 -2.56675 D61 2.31334 0.00000 0.00000 -0.00000 -0.00000 2.31334 D62 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D63 3.13312 0.00000 0.00000 0.00000 0.00000 3.13312 D64 -0.20402 -0.00000 0.00000 0.00000 0.00000 -0.20402 D65 -0.02306 -0.00000 0.00000 -0.00000 -0.00000 -0.02306 D66 2.92299 -0.00000 0.00000 -0.00000 -0.00000 2.92299 D67 -2.84909 0.00000 0.00000 0.00000 0.00000 -2.84909 D68 0.46852 0.00000 0.00000 0.00000 0.00000 0.46852 D69 0.48412 0.00000 0.00000 0.00000 0.00000 0.48412 D70 -2.48146 0.00000 0.00000 0.00000 0.00000 -2.48146 D71 -0.25695 -0.00000 0.00000 -0.00000 -0.00000 -0.25695 D72 2.69625 0.00000 0.00000 -0.00000 -0.00000 2.69625 D73 2.76717 0.00000 0.00000 0.00000 0.00000 2.76717 D74 -0.24004 0.00000 0.00000 -0.00000 -0.00000 -0.24004 D75 -0.09100 0.00000 0.00000 0.00002 0.00002 -0.09099 D76 3.02348 0.00000 0.00000 0.00002 0.00002 3.02349 D77 1.24801 0.00000 0.00000 0.00002 0.00002 1.24803 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-0.00000 -0.00000 -3.14151 D97 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14122 -0.00000 0.00000 -0.00001 -0.00001 3.14122 D100 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D101 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D103 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D104 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D105 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 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 0.000336 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-1.491794D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733273 5.276099 7.319212 2 9 0 -1.124125 7.878340 3.771869 3 9 0 3.834274 9.718493 3.961296 4 8 0 3.139160 5.677377 4.877611 5 1 0 3.376257 5.429701 3.957908 6 7 0 5.318349 7.406724 0.969476 7 7 0 4.494874 6.002091 2.518916 8 7 0 4.996968 7.113128 3.110059 9 7 0 2.017038 7.547513 8.471829 10 7 0 -0.448407 9.374301 15.437582 11 6 0 4.707935 6.228381 1.237013 12 6 0 5.478144 7.936509 2.169326 13 6 0 4.934109 7.259995 4.554910 14 6 0 3.530504 6.987227 5.059296 15 6 0 2.380865 8.044488 4.920584 16 6 0 1.044660 7.520235 4.566593 17 6 0 0.090953 8.347776 4.105498 18 6 0 0.283565 9.778294 4.193700 19 6 0 1.559031 10.217551 4.182569 20 6 0 2.589653 9.395838 4.384429 21 6 0 3.039726 7.615065 6.291405 22 6 0 2.290636 6.927837 7.363307 23 6 0 1.090237 5.482048 8.895666 24 6 0 1.333311 6.743634 9.357392 25 6 0 0.942633 7.293541 10.668639 26 6 0 0.246575 6.522464 11.606387 27 6 0 -0.113318 7.052180 12.832525 28 6 0 0.220975 8.374234 13.142775 29 6 0 0.916049 9.154800 12.215148 30 6 0 1.270813 8.614325 10.991118 31 6 0 -0.149485 8.927616 14.412408 32 1 0 4.412963 5.519316 0.476821 33 1 0 5.925073 8.892341 2.399108 34 1 0 0.837723 6.466671 4.694971 35 1 0 -0.579286 10.398543 4.430254 36 1 0 3.646814 8.420219 6.691240 37 1 0 0.580719 4.667182 9.387375 38 1 0 -0.020343 5.496224 11.383036 39 1 0 -0.652332 6.446749 13.551801 40 1 0 1.174968 10.179368 12.455883 41 1 0 1.809157 9.212579 10.267157 42 1 0 5.278864 8.256563 4.810856 43 1 0 5.595450 6.522438 5.016050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245953 0.000000 3 F 5.951863 5.292236 0.000000 4 O 2.845867 4.923668 4.201599 0.000000 5 H 3.744510 5.126781 4.313181 0.981536 0.000000 6 N 7.596808 7.041399 4.061741 4.797190 4.075668 7 N 5.585369 6.055027 4.040853 2.739862 1.910401 8 N 5.634124 6.204137 2.977312 2.938890 2.485856 9 N 2.562883 5.662682 5.325449 4.204160 5.167986 10 N 9.352161 11.780634 12.254182 11.749505 12.726777 11 C 6.837295 6.569687 4.512857 4.002326 3.132814 12 C 6.900954 6.794224 3.014786 4.231942 3.728410 13 C 4.671463 6.139845 2.757939 2.414676 2.476549 14 C 3.356370 4.910919 2.959340 1.379082 1.913827 15 C 3.719781 3.692168 2.415558 2.485975 2.958828 16 C 3.617631 2.337403 3.602869 2.807097 3.190169 17 C 4.739238 1.344653 3.988998 4.125379 4.396608 18 C 5.669237 2.401948 3.558809 5.043776 5.341405 19 C 5.855497 3.583281 2.339818 4.857270 5.126040 20 C 5.130165 4.058346 1.353599 3.791061 4.065822 21 C 2.869490 4.873913 3.238073 2.400695 3.214697 22 C 1.743800 5.046036 4.663074 2.909008 3.875530 23 C 1.714969 6.074447 7.058697 4.514532 5.441515 24 C 2.543188 6.206820 6.649996 4.946355 5.920682 25 C 3.989215 7.223496 7.696130 6.400993 7.377691 26 C 4.705695 8.068264 9.029596 7.372764 8.335963 27 C 6.079554 9.154220 10.069330 8.703410 9.673076 28 C 6.767523 9.479930 9.958038 9.170702 10.148294 29 C 6.299394 8.779557 8.772677 8.418678 9.386746 30 C 4.984026 7.641659 7.563658 7.035009 8.002548 31 C 8.197059 10.736478 11.212562 10.596772 11.574231 32 H 7.352429 6.861609 5.487215 4.584159 3.633284 33 H 7.406472 7.252852 2.737590 4.923443 4.573423 34 H 3.017634 2.587233 4.482404 2.439868 2.839494 35 H 6.319292 2.661154 4.490200 6.026307 6.368581 36 H 3.733829 5.619450 3.028738 3.327183 4.060481 37 H 2.444679 6.689688 8.095905 5.282431 6.154314 38 H 4.431511 8.051253 9.368450 7.234351 8.165406 39 H 6.775447 9.895408 11.082044 9.497837 10.454984 40 H 7.123141 9.273222 8.913043 9.030846 9.981012 41 H 4.918538 7.250731 6.642359 6.581320 7.521476 42 H 5.267470 6.497754 2.223922 3.351864 3.512632 43 H 4.666297 6.967003 3.798554 2.601279 2.690456 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197791 6.630623 6.149573 0.000000 10 N 15.698820 14.237267 13.665022 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830938 15.431812 12 C 1.321305 2.197955 1.339576 7.200841 14.602667 13 C 3.608948 2.433212 1.453655 4.892262 12.323730 14 C 4.483191 2.890334 2.442517 3.774901 11.368319 15 C 4.964555 3.795843 3.315030 3.604260 10.971802 16 C 5.587178 4.289722 4.231780 4.024566 11.128576 17 C 6.168135 5.235837 5.155990 4.838911 11.391259 18 C 6.431875 5.899129 5.522096 5.126763 11.274923 19 C 5.688338 5.399723 4.754695 5.073128 11.463691 20 C 4.802527 4.315961 3.553864 4.522281 11.463091 21 C 5.792966 4.353253 3.768779 2.409295 9.945579 22 C 7.090660 5.402203 5.044669 1.299105 8.870257 23 C 9.187263 7.247409 7.169115 2.303202 7.766191 24 C 9.310068 7.570345 7.251764 1.377653 6.860294 25 C 10.641121 8.983553 8.579178 2.458622 5.385850 26 C 11.817305 10.044947 9.752062 3.743090 4.826389 27 C 13.052228 11.344983 10.983855 4.878467 3.505831 28 C 13.232857 11.694428 11.182839 5.072184 2.591206 29 C 12.202507 10.805761 10.184546 4.219952 3.506280 30 C 10.875393 9.433798 8.845841 2.835799 4.827455 31 C 14.591873 13.099004 12.550754 6.472170 1.157525 32 H 2.150521 2.099984 3.132929 8.589190 16.196240 33 H 2.149191 3.226975 2.128950 7.345695 14.520859 34 H 5.902460 4.280865 4.497685 4.101665 11.203220 35 H 7.463917 6.980623 6.605412 5.586018 11.055654 36 H 6.046470 4.896411 4.044288 2.566765 9.704617 37 H 10.040481 8.017376 8.055470 3.346273 7.734409 38 H 11.857230 9.960709 9.809686 4.102906 5.626905 39 H 13.960139 12.182610 11.890694 5.843229 3.488311 40 H 12.521690 11.278951 10.552438 4.848550 3.489127 41 H 10.100615 8.806563 8.111343 2.457410 5.644116 42 H 3.934461 3.309119 2.068724 4.954289 12.123460 43 H 4.151326 2.778076 2.083242 5.079195 12.380213 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070877 3.611975 1.516218 0.000000 15 C 4.720402 4.144179 2.695960 1.568028 0.000000 16 C 5.116109 5.057268 3.898163 2.589648 1.478376 17 C 5.834086 5.739314 4.984114 3.819861 2.449499 18 C 6.396791 5.871449 5.300930 4.368287 2.816578 19 C 5.874127 4.961426 4.502991 3.884630 2.437679 20 C 4.942280 3.921697 3.176061 2.672462 1.468741 21 C 5.500244 4.800077 2.594258 1.467357 1.580396 22 C 6.622994 6.176979 3.871095 2.617111 2.687368 23 C 8.502924 8.397723 6.064537 4.789384 4.902356 24 C 8.808753 8.382773 6.024634 4.833283 4.740766 25 C 10.211152 9.655184 7.301417 6.185113 5.972651 26 C 11.292215 10.882415 8.499427 7.339250 7.181345 27 C 12.584872 12.072709 9.697351 8.585147 8.354905 28 C 12.902893 12.175632 9.859340 8.844173 8.507543 29 C 11.977553 11.100247 8.855188 7.920857 7.522576 30 C 10.613628 9.797198 7.528528 6.552875 6.197444 31 C 14.299350 13.510942 11.215799 10.236607 9.862926 32 H 1.080589 3.137197 4.464568 4.892093 5.500267 33 H 3.150964 1.079889 2.879938 4.054630 4.431490 34 H 5.195459 5.483869 4.174849 2.766728 2.218490 35 H 7.452633 6.918516 6.345356 5.378024 3.813724 36 H 5.973167 4.902597 2.750847 2.174911 2.208851 37 H 9.268206 9.315229 7.001957 5.728534 5.882086 38 H 11.217596 11.003673 8.618631 7.404141 7.350017 39 H 13.432577 13.013948 10.621381 9.482134 9.287139 40 H 12.407869 11.373698 9.223842 8.393320 7.924181 41 H 9.942427 8.981352 6.797623 5.919210 5.502466 42 H 4.148715 2.668300 1.085132 2.174787 2.907819 43 H 3.892977 3.180753 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638988 3.743035 4.083669 3.662319 2.647692 22 C 3.118494 4.179492 4.711672 4.634065 3.879968 23 C 4.785098 5.670686 6.420042 6.697615 6.157699 24 C 4.861912 5.630197 6.080695 6.236814 5.774335 25 C 6.107107 6.701610 6.966577 7.141350 6.828149 26 C 7.154801 7.721354 8.096278 8.395790 8.118064 27 C 8.359762 8.825038 9.067442 9.361521 9.174372 28 C 8.657867 9.038251 9.058766 9.245188 9.130330 29 C 7.822323 8.191367 8.070466 8.128050 8.011193 30 C 6.520943 6.991057 6.966662 7.000696 6.782215 31 C 10.017323 10.326006 10.263195 10.451438 10.405886 32 H 5.663513 6.312468 7.000429 6.629548 5.798386 33 H 5.513538 6.102891 5.985991 4.898901 3.914082 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181819 1.088659 2.160210 3.324107 36 H 3.477830 4.397210 4.403807 3.725946 2.718602 37 H 5.620951 6.456381 7.292875 7.671616 7.171155 38 H 7.189906 7.817052 8.373473 8.753976 8.426124 39 H 9.206851 9.664316 9.977432 10.338838 10.161116 40 H 8.326396 8.617351 8.319804 8.282312 8.231866 41 H 5.995408 6.454932 6.287634 6.172094 5.937107 42 H 4.304687 5.236436 5.258284 4.251749 2.951549 43 H 4.680523 5.870302 6.284344 5.535451 4.205971 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365238 0.000000 25 C 4.864294 3.588324 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023613 2.507566 1.399439 27 C 7.283185 5.975517 4.405986 3.776835 2.419854 28 C 7.447347 6.306965 5.211361 4.269107 2.794645 29 C 6.478544 5.512641 4.953626 3.762260 2.420059 30 C 5.120047 4.128594 3.772888 2.484442 1.398630 31 C 8.822956 7.722896 6.621426 5.702775 4.228325 32 H 6.331455 7.342472 9.050903 9.478805 10.911655 33 H 5.010652 6.458458 8.786979 8.609236 9.786011 34 H 2.952326 3.073052 4.321931 4.696859 6.031536 35 H 4.930404 5.374482 6.848295 6.425969 7.132652 36 H 1.084756 2.125582 4.475313 3.907889 4.939807 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932083 6.144225 5.894670 4.629254 3.402385 41 H 4.457910 3.726153 4.039145 2.673910 2.143539 42 H 2.759942 4.148497 6.475199 6.207039 7.351458 43 H 3.058118 4.073789 6.035791 6.087857 7.361730 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406282 1.398511 0.000000 29 C 2.783519 2.421107 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717609 32 H 11.926120 13.247653 13.643669 12.776286 11.401869 33 H 11.074098 12.194448 12.175038 11.023333 9.775586 34 H 6.936875 8.213835 8.682429 7.986566 6.666442 35 H 8.197739 9.056127 8.980327 8.024182 7.046364 36 H 6.270707 7.329768 7.304847 6.205662 4.916503 37 H 2.911656 4.247230 5.289110 5.314834 4.316035 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631934 9.740295 9.747665 8.640864 7.374830 43 H 8.487815 9.693706 9.917550 8.980710 7.666806 31 32 33 34 35 31 C 0.000000 32 H 15.054335 0.000000 33 H 13.461830 4.166409 0.000000 34 H 10.072706 5.610046 6.085721 0.000000 35 H 10.099096 8.022408 6.978602 4.187793 0.000000 36 H 8.618919 6.900814 4.882189 3.961368 5.185146 37 H 6.628382 9.737052 9.759609 5.032182 7.665974 38 H 4.579107 11.772862 11.295688 6.812361 8.525628 39 H 2.673611 14.052488 13.176712 8.981319 9.941058 40 H 2.673770 13.255136 11.196369 8.609855 8.218039 41 H 4.593537 10.782888 8.885354 6.287524 6.417212 42 H 11.050207 5.198669 2.576495 4.789663 6.249068 43 H 11.273008 4.796783 3.545910 4.768875 7.314007 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634059 2.243045 0.000000 39 H 8.333338 4.693582 2.450805 0.000000 40 H 6.514272 6.336645 4.950920 4.297965 0.000000 41 H 4.097804 4.789959 4.289937 4.949507 2.475358 42 H 2.495239 7.476680 8.882265 10.717212 8.887384 43 H 3.194530 6.906373 8.551536 10.578258 9.394941 41 42 43 41 H 0.000000 42 H 6.536364 0.000000 43 H 7.010493 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202198 0.0637653 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4157038475 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000040 0.000035 -0.000022 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3045 3002. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3104 2921. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001043 0.000000014 -0.000000474 2 9 0.000000659 0.000001935 -0.000000456 3 9 0.000001439 -0.000000086 0.000000605 4 8 -0.000000381 0.000000087 -0.000000403 5 1 -0.000000390 -0.000000049 -0.000000160 6 7 0.000000934 -0.000000061 0.000000342 7 7 0.000000082 -0.000000005 0.000000074 8 7 0.000000517 -0.000000426 0.000000522 9 7 -0.000000211 -0.000000256 0.000000015 10 7 -0.000000644 -0.000000538 0.000000017 11 6 0.000000316 -0.000000073 0.000000229 12 6 0.000000802 -0.000000459 0.000000566 13 6 0.000000182 -0.000000535 0.000000283 14 6 -0.000000188 -0.000000423 0.000000232 15 6 0.000000711 0.000000476 0.000000181 16 6 0.000000263 0.000000965 -0.000000177 17 6 0.000000695 0.000001224 -0.000000209 18 6 0.000001385 0.000001399 0.000000096 19 6 0.000001372 0.000000873 0.000000362 20 6 0.000001008 0.000000124 0.000000556 21 6 0.000000275 -0.000000138 0.000000007 22 6 -0.000000416 -0.000000099 -0.000000114 23 6 -0.000001060 0.000000101 -0.000000634 24 6 -0.000000855 -0.000000127 -0.000000272 25 6 -0.000000714 -0.000000207 -0.000000265 26 6 -0.000001152 -0.000000114 -0.000000621 27 6 -0.000001190 -0.000000188 -0.000000379 28 6 -0.000000684 -0.000000417 -0.000000139 29 6 -0.000000200 -0.000000433 0.000000128 30 6 -0.000000244 -0.000000542 0.000000015 31 6 -0.000000683 -0.000000551 -0.000000193 32 1 0.000000206 0.000000321 -0.000000045 33 1 0.000001256 -0.000000635 0.000000902 34 1 -0.000000081 0.000000918 -0.000000437 35 1 0.000001548 0.000001518 0.000000073 36 1 0.000000371 -0.000000590 0.000000455 37 1 -0.000001564 0.000000172 -0.000000808 38 1 -0.000001574 0.000000040 -0.000000753 39 1 -0.000001522 -0.000000124 -0.000000674 40 1 0.000000159 -0.000000689 0.000000344 41 1 0.000000123 -0.000000497 0.000000236 42 1 0.000000603 -0.000000856 0.000000630 43 1 -0.000000112 -0.000001050 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001935 RMS 0.000000657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000042 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 108 131 DE= 2.73D-12 DEPred=-1.49D-11 R=-1.83D-01 Trust test=-1.83D-01 RLast= 1.78D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00112 0.00226 0.00233 0.00432 0.00931 Eigenvalues --- 0.01186 0.01519 0.01550 0.01620 0.01829 Eigenvalues --- 0.01871 0.01962 0.02022 0.02054 0.02105 Eigenvalues --- 0.02123 0.02163 0.02171 0.02186 0.02217 Eigenvalues --- 0.02220 0.02235 0.02259 0.02323 0.02439 Eigenvalues --- 0.02478 0.02544 0.02588 0.02646 0.02836 Eigenvalues --- 0.03381 0.03605 0.04114 0.05368 0.05613 Eigenvalues --- 0.05755 0.05924 0.06608 0.06676 0.07560 Eigenvalues --- 0.07780 0.08668 0.09192 0.10406 0.12652 Eigenvalues --- 0.13285 0.14486 0.15655 0.15894 0.15963 Eigenvalues --- 0.15998 0.16007 0.16019 0.16045 0.16114 Eigenvalues --- 0.16670 0.17821 0.19986 0.20542 0.21364 Eigenvalues --- 0.22023 0.22413 0.22907 0.23105 0.24007 Eigenvalues --- 0.24124 0.24342 0.24502 0.24621 0.24993 Eigenvalues --- 0.25208 0.25894 0.26229 0.27392 0.28476 Eigenvalues --- 0.29462 0.29775 0.31022 0.31897 0.32388 Eigenvalues --- 0.33165 0.33905 0.34463 0.35044 0.35146 Eigenvalues --- 0.35327 0.35379 0.35421 0.35478 0.35541 Eigenvalues --- 0.35607 0.35679 0.35847 0.35969 0.36014 Eigenvalues --- 0.36071 0.36199 0.36698 0.40824 0.42359 Eigenvalues --- 0.42756 0.43930 0.44571 0.46047 0.46560 Eigenvalues --- 0.46898 0.48123 0.48377 0.49325 0.49871 Eigenvalues --- 0.51235 0.51540 0.52414 0.52805 0.53919 Eigenvalues --- 0.54837 0.56483 0.57211 0.59333 0.60705 Eigenvalues --- 0.64934 0.67619 1.38643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-2.70381538D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46846 0.53154 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 -0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 -0.00000 -0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 0.00000 -0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 -0.00000 -0.00000 0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 0.00000 -0.00000 0.00000 2.45495 R14 2.60339 -0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 0.00000 0.00000 -0.00000 0.00000 2.18741 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96314 -0.00000 0.00000 0.00000 0.00000 2.96314 R22 2.77290 -0.00000 -0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 -0.00000 -0.00000 -0.00000 -0.00000 2.77552 R25 2.98652 0.00000 -0.00000 0.00000 -0.00000 2.98651 R26 2.54025 -0.00000 -0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 0.00000 -0.00000 0.00000 0.00000 2.73277 R29 2.54930 -0.00000 0.00000 -0.00000 0.00000 2.54930 R30 2.05727 -0.00000 -0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 0.00000 0.00000 0.00000 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-3.14151 D90 0.00024 -0.00000 -0.00001 -0.00000 -0.00001 0.00023 D91 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D92 -3.14134 -0.00000 -0.00001 0.00000 -0.00001 -3.14135 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14143 D94 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00022 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14122 -0.00000 0.00000 -0.00000 0.00000 3.14122 D100 -0.00025 0.00000 0.00000 -0.00000 0.00000 -0.00025 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D103 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 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 0.000183 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.425936D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733262 5.276106 7.319210 2 9 0 -1.124127 7.878307 3.771842 3 9 0 3.834256 9.718500 3.961292 4 8 0 3.139167 5.677381 4.877616 5 1 0 3.376273 5.429701 3.957916 6 7 0 5.318358 7.406726 0.969483 7 7 0 4.494895 6.002091 2.518929 8 7 0 4.996973 7.113138 3.110067 9 7 0 2.017029 7.547519 8.471828 10 7 0 -0.448367 9.374288 15.437603 11 6 0 4.707958 6.228376 1.237026 12 6 0 5.478142 7.936519 2.169331 13 6 0 4.934106 7.260012 4.554917 14 6 0 3.530500 6.987234 5.059298 15 6 0 2.380855 8.044488 4.920578 16 6 0 1.044655 7.520223 4.566582 17 6 0 0.090945 8.347754 4.105476 18 6 0 0.283545 9.778274 4.193671 19 6 0 1.559008 10.217541 4.182546 20 6 0 2.589634 9.395837 4.384418 21 6 0 3.039714 7.615074 6.291402 22 6 0 2.290625 6.927844 7.363305 23 6 0 1.090229 5.482055 8.895664 24 6 0 1.333303 6.743640 9.357391 25 6 0 0.942631 7.293544 10.668640 26 6 0 0.246531 6.522482 11.606370 27 6 0 -0.113351 7.052194 12.832513 28 6 0 0.220993 8.374230 13.142786 29 6 0 0.916106 9.154782 12.215177 30 6 0 1.270860 8.614310 10.991142 31 6 0 -0.149455 8.927607 14.412424 32 1 0 4.412998 5.519303 0.476836 33 1 0 5.925058 8.892358 2.399110 34 1 0 0.837725 6.466658 4.694964 35 1 0 -0.579312 10.398517 4.430214 36 1 0 3.646795 8.420233 6.691238 37 1 0 0.580714 4.667187 9.387374 38 1 0 -0.020430 5.496257 11.383000 39 1 0 -0.652397 6.446775 13.551774 40 1 0 1.175064 10.179335 12.455930 41 1 0 1.809234 9.212554 10.267195 42 1 0 5.278851 8.256584 4.810859 43 1 0 5.595450 6.522462 5.016064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245945 0.000000 3 F 5.951861 5.292236 0.000000 4 O 2.845869 4.923666 4.201599 0.000000 5 H 3.744512 5.126782 4.313184 0.981536 0.000000 6 N 7.596807 7.041393 4.061745 4.797188 4.075666 7 N 5.585371 6.055030 4.040860 2.739861 1.910400 8 N 5.634126 6.204135 2.977315 2.938889 2.485855 9 N 2.562883 5.662698 5.325449 4.204161 5.167988 10 N 9.352161 11.780688 12.254186 11.749504 12.726777 11 C 6.837294 6.569686 4.512864 4.002324 3.132812 12 C 6.900954 6.794217 3.014786 4.231940 3.728408 13 C 4.671466 6.139843 2.757938 2.414676 2.476548 14 C 3.356371 4.910917 2.959341 1.379081 1.913828 15 C 3.719778 3.692168 2.415558 2.485976 2.958832 16 C 3.617623 2.337403 3.602869 2.807096 3.190172 17 C 4.739231 1.344653 3.988998 4.125378 4.396611 18 C 5.669231 2.401948 3.558809 5.043776 5.341407 19 C 5.855493 3.583282 2.339818 4.857270 5.126044 20 C 5.130161 4.058346 1.353599 3.791061 4.065826 21 C 2.869491 4.873915 3.238072 2.400695 3.214698 22 C 1.743800 5.046040 4.663073 2.909009 3.875531 23 C 1.714968 6.074451 7.058696 4.514534 5.441516 24 C 2.543188 6.206834 6.649996 4.946356 5.920683 25 C 3.989215 7.223522 7.696131 6.400993 7.377692 26 C 4.705695 8.068258 9.029591 7.372765 8.335964 27 C 6.079554 9.154228 10.069327 8.703411 9.673077 28 C 6.767523 9.479973 9.958040 9.170701 10.148294 29 C 6.299394 8.779627 8.772685 8.418677 9.386746 30 C 4.984026 7.641725 7.563665 7.035007 8.002548 31 C 8.197059 10.736527 11.212566 10.596772 11.574232 32 H 7.352428 6.861612 5.487224 4.584157 3.633283 33 H 7.406471 7.252841 2.737586 4.923440 4.573421 34 H 3.017626 2.587232 4.482404 2.439867 2.839497 35 H 6.319287 2.661154 4.490200 6.026307 6.368584 36 H 3.733831 5.619453 3.028736 3.327183 4.060482 37 H 2.444679 6.689692 8.095904 5.282433 6.154315 38 H 4.431511 8.051213 9.368441 7.234354 8.165408 39 H 6.775448 9.895397 11.082039 9.497839 10.454986 40 H 7.123141 9.273317 8.913055 9.030844 9.981011 41 H 4.918537 7.250823 6.642372 6.581316 7.521475 42 H 5.267473 6.497751 2.223919 3.351864 3.512632 43 H 4.666303 6.967002 3.798553 2.601280 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197790 6.630624 6.149571 0.000000 10 N 15.698819 14.237265 13.665016 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431813 12 C 1.321305 2.197955 1.339576 7.200839 14.602662 13 C 3.608948 2.433211 1.453655 4.892258 12.323719 14 C 4.483190 2.890335 2.442518 3.774901 11.368317 15 C 4.964556 3.795849 3.315031 3.604265 10.971814 16 C 5.587176 4.289728 4.231781 4.024575 11.128602 17 C 6.168130 5.235842 5.155989 4.838926 11.391301 18 C 6.431871 5.899134 5.522096 5.126779 11.274969 19 C 5.688336 5.399729 4.754696 5.073138 11.463723 20 C 4.802528 4.315968 3.553866 4.522286 11.463107 21 C 5.792965 4.353254 3.768779 2.409295 9.945579 22 C 7.090659 5.402204 5.044669 1.299105 8.870257 23 C 9.187262 7.247410 7.169115 2.303202 7.766191 24 C 9.310067 7.570345 7.251762 1.377653 6.860295 25 C 10.641121 8.983553 8.579176 2.458622 5.385850 26 C 11.817304 10.044948 9.752063 3.743090 4.826389 27 C 13.052227 11.344984 10.983855 4.878467 3.505832 28 C 13.232857 11.694427 11.182834 5.072184 2.591206 29 C 12.202506 10.805759 10.184537 4.219951 3.506280 30 C 10.875392 9.433795 8.845834 2.835799 4.827455 31 C 14.591872 13.099002 12.550748 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589192 16.196244 33 H 2.149191 3.226975 2.128950 7.345691 14.520851 34 H 5.902457 4.280869 4.497685 4.101673 11.203243 35 H 7.463913 6.980627 6.605412 5.586038 11.055713 36 H 6.046470 4.896412 4.044287 2.566762 9.704611 37 H 10.040480 8.017377 8.055470 3.346273 7.734409 38 H 11.857229 9.960712 9.809691 4.102906 5.626906 39 H 13.960138 12.182612 11.890696 5.843229 3.488311 40 H 12.521689 11.278947 10.552426 4.848550 3.489127 41 H 10.100614 8.806558 8.111331 2.457410 5.644116 42 H 3.934462 3.309119 2.068724 4.954285 12.123447 43 H 4.151327 2.778073 2.083241 5.079187 12.380191 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070877 3.611974 1.516218 0.000000 15 C 4.720406 4.144177 2.695960 1.568029 0.000000 16 C 5.116112 5.057264 3.898163 2.589647 1.478376 17 C 5.834088 5.739308 4.984113 3.819860 2.449499 18 C 6.396793 5.871443 5.300930 4.368287 2.816579 19 C 5.874131 4.961422 4.502990 3.884631 2.437680 20 C 4.942285 3.921695 3.176061 2.672463 1.468741 21 C 5.500245 4.800075 2.594257 1.467357 1.580396 22 C 6.622994 6.176977 3.871094 2.617110 2.687369 23 C 8.502924 8.397722 6.064537 4.789384 4.902356 24 C 8.808753 8.382771 6.024631 4.833283 4.740768 25 C 10.211152 9.655181 7.301412 6.185113 5.972657 26 C 11.292215 10.882415 8.499429 7.339251 7.181341 27 C 12.584873 12.072707 9.697350 8.585147 8.354904 28 C 12.902894 12.175628 9.859331 8.844172 8.507552 29 C 11.977554 11.100241 8.855171 7.920854 7.522594 30 C 10.613629 9.797192 7.528512 6.552872 6.197462 31 C 14.299351 13.510937 11.215789 10.236605 9.862936 32 H 1.080589 3.137197 4.464567 4.892093 5.500273 33 H 3.150964 1.079889 2.879938 4.054628 4.431485 34 H 5.195461 5.483865 4.174848 2.766727 2.218490 35 H 7.452635 6.918510 6.345356 5.378026 3.813725 36 H 5.973168 4.902596 2.750845 2.174911 2.208852 37 H 9.268206 9.315228 7.001957 5.728534 5.882086 38 H 11.217595 11.003675 8.618641 7.404143 7.350003 39 H 13.432577 13.013948 10.621384 9.482135 9.287134 40 H 12.407870 11.373689 9.223820 8.393316 7.924206 41 H 9.942428 8.981344 6.797600 5.919206 5.502494 42 H 4.148715 2.668300 1.085132 2.174787 2.907818 43 H 3.892975 3.180755 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743037 4.083672 3.662321 2.647692 22 C 3.118496 4.179496 4.711677 4.634069 3.879969 23 C 4.785098 5.670688 6.420045 6.697616 6.157699 24 C 4.861919 5.630208 6.080707 6.236822 5.774338 25 C 6.107119 6.701630 6.966599 7.141365 6.828155 26 C 7.154796 7.721349 8.096274 8.395785 8.118059 27 C 8.359763 8.825043 9.067449 9.361524 9.174372 28 C 8.657888 9.038285 9.058803 9.245214 9.130342 29 C 7.822360 8.191425 8.070529 8.128095 8.011216 30 C 6.520979 6.991112 6.966722 7.000740 6.782238 31 C 10.017347 10.326045 10.263237 10.451467 10.405900 32 H 5.663518 6.312472 7.000434 6.629554 5.798394 33 H 5.513531 6.102881 5.985981 4.898893 3.914076 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477831 4.397213 4.403812 3.725950 2.718604 37 H 5.620951 6.456384 7.292878 7.671618 7.171155 38 H 7.189882 7.817019 8.373441 8.753952 8.426109 39 H 9.206843 9.664307 9.977423 10.338830 10.161109 40 H 8.326446 8.617429 8.319891 8.282376 8.231900 41 H 5.995461 6.455012 6.287723 6.172160 5.937144 42 H 4.304685 5.236434 5.258283 4.251748 2.951548 43 H 4.680523 5.870301 6.284343 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365238 0.000000 25 C 4.864294 3.588323 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975517 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484442 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331456 7.342473 9.050903 9.478807 10.911656 33 H 5.010649 6.458456 8.786977 8.609232 9.786006 34 H 2.952326 3.073053 4.321931 4.696865 6.031547 35 H 4.930408 5.374489 6.848300 6.425986 7.132680 36 H 1.084756 2.125581 4.475312 3.907887 4.939804 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932082 6.144225 5.894670 4.629254 3.402385 41 H 4.457909 3.726152 4.039145 2.673909 2.143539 42 H 2.759941 4.148496 6.475199 6.207036 7.351452 43 H 3.058117 4.073787 6.035791 6.087852 7.361720 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717609 32 H 11.926120 13.247654 13.643672 12.776291 11.401874 33 H 11.074097 12.194445 12.175031 11.023322 9.775576 34 H 6.936870 8.213836 8.682447 7.986599 6.666474 35 H 8.197736 9.056137 8.980375 8.024263 7.046439 36 H 6.270708 7.329767 7.304841 6.205653 4.916494 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631936 9.740294 9.747654 8.640846 7.374812 43 H 8.487819 9.693704 9.917532 8.980679 7.666777 31 32 33 34 35 31 C 0.000000 32 H 15.054339 0.000000 33 H 13.461823 4.166409 0.000000 34 H 10.072727 5.610049 6.085714 0.000000 35 H 10.099152 8.022412 6.978591 4.187793 0.000000 36 H 8.618913 6.900815 4.882187 3.961368 5.185153 37 H 6.628382 9.737052 9.759607 5.032183 7.665980 38 H 4.579107 11.772859 11.295690 6.812337 8.525593 39 H 2.673611 14.052488 13.176711 8.981311 9.941049 40 H 2.673770 13.255143 11.196356 8.609900 8.218150 41 H 4.593537 10.782894 8.885341 6.287570 6.417321 42 H 11.050196 5.198669 2.576495 4.789662 6.249067 43 H 11.272988 4.796781 3.545913 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634064 2.243045 0.000000 39 H 8.333339 4.693583 2.450805 0.000000 40 H 6.514259 6.336645 4.950920 4.297964 0.000000 41 H 4.097788 4.789959 4.289936 4.949507 2.475359 42 H 2.495238 7.476680 8.882275 10.717215 8.887359 43 H 3.194527 6.906372 8.551554 10.578264 9.394900 41 42 43 41 H 0.000000 42 H 6.536338 0.000000 43 H 7.010449 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202191 0.0637652 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4151550070 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000017 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 215. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2253 208. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1481. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3223 1787. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001010 0.000000067 -0.000000519 2 9 0.000000632 0.000001914 -0.000000470 3 9 0.000001302 -0.000000113 0.000000689 4 8 -0.000000438 0.000000019 -0.000000232 5 1 -0.000000382 0.000000065 -0.000000204 6 7 0.000000886 -0.000000123 0.000000479 7 7 0.000000069 -0.000000099 0.000000060 8 7 0.000000424 -0.000000399 0.000000359 9 7 -0.000000283 -0.000000258 -0.000000045 10 7 -0.000000630 -0.000000613 -0.000000152 11 6 0.000000364 0.000000043 0.000000173 12 6 0.000000891 -0.000000444 0.000000579 13 6 0.000000227 -0.000000659 0.000000385 14 6 -0.000000004 -0.000000263 0.000000095 15 6 0.000000575 0.000000363 0.000000119 16 6 0.000000295 0.000000906 -0.000000196 17 6 0.000000749 0.000001354 -0.000000190 18 6 0.000001359 0.000001282 0.000000107 19 6 0.000001528 0.000000692 0.000000426 20 6 0.000001080 0.000000375 0.000000368 21 6 0.000000143 -0.000000245 0.000000171 22 6 -0.000000350 -0.000000113 -0.000000072 23 6 -0.000001151 0.000000069 -0.000000587 24 6 -0.000000721 -0.000000117 -0.000000292 25 6 -0.000000719 -0.000000214 -0.000000250 26 6 -0.000001172 -0.000000118 -0.000000529 27 6 -0.000001161 -0.000000204 -0.000000456 28 6 -0.000000688 -0.000000427 -0.000000166 29 6 -0.000000222 -0.000000500 0.000000099 30 6 -0.000000249 -0.000000451 0.000000041 31 6 -0.000000683 -0.000000453 -0.000000024 32 1 0.000000199 0.000000326 -0.000000039 33 1 0.000001241 -0.000000652 0.000000856 34 1 -0.000000093 0.000000932 -0.000000427 35 1 0.000001517 0.000001582 0.000000101 36 1 0.000000375 -0.000000552 0.000000403 37 1 -0.000001574 0.000000160 -0.000000813 38 1 -0.000001546 0.000000018 -0.000000742 39 1 -0.000001508 -0.000000140 -0.000000660 40 1 0.000000136 -0.000000656 0.000000331 41 1 0.000000101 -0.000000492 0.000000244 42 1 0.000000605 -0.000000840 0.000000630 43 1 -0.000000115 -0.000001025 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001914 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000088 RMS 0.000000018 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 108 132 DE= -1.36D-12 DEPred=-1.43D-11 R= 9.57D-02 Trust test= 9.57D-02 RLast= 9.48D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00085 0.00228 0.00263 0.00434 0.00932 Eigenvalues --- 0.01186 0.01520 0.01553 0.01621 0.01829 Eigenvalues --- 0.01872 0.01962 0.02023 0.02053 0.02105 Eigenvalues --- 0.02123 0.02163 0.02171 0.02186 0.02217 Eigenvalues --- 0.02220 0.02235 0.02259 0.02324 0.02440 Eigenvalues --- 0.02477 0.02544 0.02589 0.02646 0.02836 Eigenvalues --- 0.03367 0.03602 0.04103 0.05382 0.05613 Eigenvalues --- 0.05761 0.05925 0.06610 0.06676 0.07560 Eigenvalues --- 0.07780 0.08676 0.09193 0.10407 0.12659 Eigenvalues --- 0.13287 0.14492 0.15672 0.15894 0.15965 Eigenvalues --- 0.15998 0.16007 0.16019 0.16046 0.16115 Eigenvalues --- 0.16685 0.17827 0.20002 0.20581 0.21362 Eigenvalues --- 0.22023 0.22418 0.22907 0.23113 0.24007 Eigenvalues --- 0.24126 0.24342 0.24511 0.24621 0.24993 Eigenvalues --- 0.25213 0.25897 0.26229 0.27391 0.28483 Eigenvalues --- 0.29467 0.29774 0.31039 0.31903 0.32391 Eigenvalues --- 0.33165 0.33905 0.34468 0.35043 0.35147 Eigenvalues --- 0.35327 0.35379 0.35421 0.35478 0.35541 Eigenvalues --- 0.35607 0.35685 0.35849 0.35970 0.36015 Eigenvalues --- 0.36076 0.36201 0.36698 0.40824 0.42359 Eigenvalues --- 0.42756 0.43942 0.44572 0.46047 0.46577 Eigenvalues --- 0.46898 0.48123 0.48376 0.49325 0.49874 Eigenvalues --- 0.51257 0.51560 0.52423 0.52796 0.53913 Eigenvalues --- 0.54870 0.56485 0.57215 0.59362 0.60731 Eigenvalues --- 0.64936 0.67619 1.39232 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-6.23153257D-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: 0.60811 0.39189 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001125 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 -0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 0.00000 -0.00000 0.00000 3.24082 R3 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 -0.00000 -0.00000 0.00000 -0.00000 2.55793 R5 1.85483 -0.00000 0.00000 -0.00000 0.00000 1.85483 R6 2.60609 -0.00000 0.00000 -0.00000 0.00000 2.60609 R7 2.55824 0.00000 -0.00000 0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 -0.00000 0.00000 -0.00000 2.49691 R9 2.56053 0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 0.00000 2.49263 R11 2.53143 -0.00000 -0.00000 0.00000 0.00000 2.53143 R12 2.74701 0.00000 0.00000 -0.00000 0.00000 2.74701 R13 2.45495 -0.00000 -0.00000 0.00000 -0.00000 2.45495 R14 2.60339 -0.00000 -0.00000 0.00000 -0.00000 2.60339 R15 2.18741 -0.00000 -0.00000 0.00000 0.00000 2.18741 R16 2.04202 0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 -0.00000 0.00000 0.00000 2.86524 R19 2.05060 0.00000 0.00000 -0.00000 0.00000 2.05060 R20 2.06492 0.00000 -0.00000 0.00000 -0.00000 2.06492 R21 2.96314 0.00000 -0.00000 0.00000 -0.00000 2.96314 R22 2.77290 0.00000 0.00000 -0.00000 0.00000 2.77290 R23 2.79373 0.00000 -0.00000 0.00000 0.00000 2.79373 R24 2.77552 0.00000 0.00000 -0.00000 0.00000 2.77552 R25 2.98651 0.00000 0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 -0.00000 0.00000 -0.00000 0.00000 2.54025 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73277 0.00000 -0.00000 0.00000 0.00000 2.73277 R29 2.54930 -0.00000 -0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 0.00000 0.00000 -0.00000 0.00000 2.05727 R31 2.51989 -0.00000 -0.00000 0.00000 -0.00000 2.51989 R32 2.79168 0.00000 -0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 0.00000 2.78656 R37 2.64456 -0.00000 0.00000 -0.00000 0.00000 2.64456 R38 2.64303 -0.00000 0.00000 -0.00000 0.00000 2.64303 R39 2.61407 0.00000 -0.00000 0.00000 -0.00000 2.61407 R40 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 -0.00000 -0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 -0.00000 0.00000 2.04793 R43 2.64082 0.00000 -0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 -0.00000 0.00000 0.00000 2.70926 R45 2.61590 0.00000 -0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 0.00000 2.04818 R47 2.04566 0.00000 -0.00000 0.00000 -0.00000 2.04566 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.86980 0.00000 -0.00000 0.00000 -0.00000 1.86980 A3 1.79679 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0.00000 0.00000 0.00000 -0.00026 D110 3.14140 0.00000 -0.00000 0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.985909D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733259 5.276106 7.319208 2 9 0 -1.124126 7.878318 3.771844 3 9 0 3.834262 9.718498 3.961293 4 8 0 3.139163 5.677380 4.877614 5 1 0 3.376268 5.429701 3.957914 6 7 0 5.318358 7.406724 0.969483 7 7 0 4.494891 6.002089 2.518927 8 7 0 4.996972 7.113134 3.110067 9 7 0 2.017030 7.547518 8.471828 10 7 0 -0.448372 9.374290 15.437601 11 6 0 4.707955 6.228375 1.237024 12 6 0 5.478143 7.936515 2.169332 13 6 0 4.934106 7.260007 4.554916 14 6 0 3.530500 6.987232 5.059297 15 6 0 2.380857 8.044489 4.920579 16 6 0 1.044656 7.520228 4.566583 17 6 0 0.090948 8.347762 4.105478 18 6 0 0.283551 9.778281 4.193675 19 6 0 1.559015 10.217545 4.182550 20 6 0 2.589640 9.395838 4.384421 21 6 0 3.039715 7.615072 6.291402 22 6 0 2.290625 6.927843 7.363305 23 6 0 1.090226 5.482054 8.895663 24 6 0 1.333302 6.743639 9.357391 25 6 0 0.942630 7.293543 10.668640 26 6 0 0.246548 6.522475 11.606377 27 6 0 -0.113335 7.052187 12.832520 28 6 0 0.220991 8.374229 13.142785 29 6 0 0.916087 9.154788 12.215168 30 6 0 1.270842 8.614315 10.991134 31 6 0 -0.149459 8.927608 14.412422 32 1 0 4.412993 5.519304 0.476834 33 1 0 5.925062 8.892353 2.399111 34 1 0 0.837724 6.466663 4.694963 35 1 0 -0.579304 10.398527 4.430220 36 1 0 3.646798 8.420229 6.691239 37 1 0 0.580709 4.667188 9.387372 38 1 0 -0.020397 5.496244 11.383015 39 1 0 -0.652367 6.446763 13.551787 40 1 0 1.175031 10.179347 12.455915 41 1 0 1.809203 9.212564 10.267181 42 1 0 5.278853 8.256578 4.810860 43 1 0 5.595448 6.522455 5.016062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245946 0.000000 3 F 5.951861 5.292236 0.000000 4 O 2.845869 4.923666 4.201599 0.000000 5 H 3.744512 5.126782 4.313183 0.981536 0.000000 6 N 7.596807 7.041394 4.061745 4.797188 4.075666 7 N 5.585371 6.055030 4.040859 2.739861 1.910400 8 N 5.634125 6.204135 2.977315 2.938889 2.485855 9 N 2.562883 5.662697 5.325449 4.204161 5.167988 10 N 9.352161 11.780681 12.254186 11.749505 12.726777 11 C 6.837294 6.569687 4.512864 4.002324 3.132812 12 C 6.900954 6.794217 3.014786 4.231940 3.728408 13 C 4.671466 6.139844 2.757938 2.414676 2.476548 14 C 3.356371 4.910917 2.959341 1.379081 1.913828 15 C 3.719778 3.692168 2.415558 2.485976 2.958832 16 C 3.617624 2.337403 3.602869 2.807096 3.190172 17 C 4.739231 1.344653 3.988998 4.125378 4.396611 18 C 5.669232 2.401948 3.558809 5.043776 5.341407 19 C 5.855493 3.583282 2.339818 4.857270 5.126044 20 C 5.130162 4.058346 1.353599 3.791061 4.065826 21 C 2.869491 4.873914 3.238072 2.400695 3.214698 22 C 1.743800 5.046040 4.663073 2.909009 3.875531 23 C 1.714968 6.074451 7.058696 4.514533 5.441516 24 C 2.543188 6.206833 6.649996 4.946356 5.920683 25 C 3.989215 7.223519 7.696131 6.400993 7.377692 26 C 4.705695 8.068269 9.029594 7.372765 8.335964 27 C 6.079554 9.154236 10.069329 8.703411 9.673077 28 C 6.767523 9.479968 9.958041 9.170702 10.148294 29 C 6.299394 8.779610 8.772683 8.418677 9.386747 30 C 4.984026 7.641708 7.563663 7.035008 8.002548 31 C 8.197059 10.736521 11.212566 10.596772 11.574232 32 H 7.352428 6.861612 5.487223 4.584157 3.633283 33 H 7.406471 7.252841 2.737585 4.923440 4.573421 34 H 3.017627 2.587232 4.482404 2.439867 2.839497 35 H 6.319288 2.661154 4.490200 6.026308 6.368584 36 H 3.733830 5.619452 3.028737 3.327183 4.060482 37 H 2.444679 6.689691 8.095905 5.282432 6.154315 38 H 4.431511 8.051236 9.368445 7.234353 8.165408 39 H 6.775448 9.895412 11.082042 9.497838 10.454986 40 H 7.123141 9.273291 8.913051 9.030844 9.981012 41 H 4.918537 7.250795 6.642368 6.581317 7.521475 42 H 5.267472 6.497752 2.223920 3.351864 3.512632 43 H 4.666302 6.967002 3.798553 2.601280 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197790 6.630624 6.149571 0.000000 10 N 15.698819 14.237265 13.665017 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830938 15.431813 12 C 1.321305 2.197955 1.339576 7.200839 14.602662 13 C 3.608948 2.433211 1.453655 4.892258 12.323720 14 C 4.483190 2.890335 2.442518 3.774901 11.368318 15 C 4.964556 3.795849 3.315031 3.604264 10.971812 16 C 5.587176 4.289728 4.231781 4.024574 11.128599 17 C 6.168131 5.235842 5.155989 4.838925 11.391296 18 C 6.431872 5.899135 5.522096 5.126777 11.274963 19 C 5.688337 5.399729 4.754696 5.073137 11.463719 20 C 4.802528 4.315968 3.553866 4.522286 11.463105 21 C 5.792965 4.353254 3.768779 2.409295 9.945579 22 C 7.090659 5.402204 5.044669 1.299105 8.870257 23 C 9.187262 7.247410 7.169115 2.303202 7.766191 24 C 9.310067 7.570345 7.251763 1.377653 6.860295 25 C 10.641121 8.983553 8.579176 2.458622 5.385850 26 C 11.817304 10.044948 9.752061 3.743090 4.826389 27 C 13.052227 11.344984 10.983854 4.878467 3.505832 28 C 13.232857 11.694427 11.182835 5.072184 2.591206 29 C 12.202506 10.805759 10.184539 4.219951 3.506280 30 C 10.875392 9.433796 8.845836 2.835799 4.827455 31 C 14.591872 13.099003 12.550749 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589192 16.196244 33 H 2.149191 3.226975 2.128950 7.345692 14.520852 34 H 5.902457 4.280869 4.497685 4.101672 11.203240 35 H 7.463914 6.980628 6.605412 5.586036 11.055706 36 H 6.046470 4.896412 4.044287 2.566762 9.704612 37 H 10.040480 8.017376 8.055470 3.346273 7.734409 38 H 11.857229 9.960711 9.809689 4.102906 5.626906 39 H 13.960138 12.182611 11.890694 5.843229 3.488312 40 H 12.521690 11.278948 10.552429 4.848550 3.489127 41 H 10.100614 8.806560 8.111335 2.457410 5.644116 42 H 3.934462 3.309119 2.068724 4.954286 12.123449 43 H 4.151327 2.778073 2.083241 5.079188 12.380193 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070877 3.611974 1.516218 0.000000 15 C 4.720405 4.144177 2.695960 1.568029 0.000000 16 C 5.116112 5.057264 3.898163 2.589647 1.478376 17 C 5.834088 5.739309 4.984113 3.819860 2.449499 18 C 6.396793 5.871444 5.300930 4.368287 2.816579 19 C 5.874131 4.961422 4.502990 3.884631 2.437680 20 C 4.942285 3.921695 3.176061 2.672463 1.468741 21 C 5.500245 4.800075 2.594257 1.467357 1.580396 22 C 6.622994 6.176977 3.871094 2.617110 2.687369 23 C 8.502923 8.397722 6.064537 4.789384 4.902356 24 C 8.808753 8.382771 6.024631 4.833283 4.740768 25 C 10.211152 9.655182 7.301412 6.185113 5.972656 26 C 11.292215 10.882414 8.499427 7.339250 7.181344 27 C 12.584873 12.072707 9.697349 8.585146 8.354907 28 C 12.902894 12.175628 9.859332 8.844172 8.507551 29 C 11.977554 11.100242 8.855175 7.920855 7.522589 30 C 10.613629 9.797193 7.528516 6.552872 6.197457 31 C 14.299351 13.510938 11.215790 10.236606 9.862935 32 H 1.080589 3.137197 4.464567 4.892093 5.500273 33 H 3.150964 1.079889 2.879938 4.054628 4.431485 34 H 5.195461 5.483865 4.174848 2.766727 2.218490 35 H 7.452635 6.918510 6.345356 5.378026 3.813725 36 H 5.973168 4.902596 2.750845 2.174911 2.208852 37 H 9.268206 9.315228 7.001957 5.728534 5.882086 38 H 11.217595 11.003673 8.618636 7.404142 7.350010 39 H 13.432577 13.013947 10.621381 9.482134 9.287138 40 H 12.407870 11.373691 9.223826 8.393317 7.924198 41 H 9.942428 8.981346 6.797607 5.919207 5.502485 42 H 4.148715 2.668300 1.085132 2.174787 2.907818 43 H 3.892975 3.180755 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743037 4.083671 3.662320 2.647692 22 C 3.118496 4.179495 4.711677 4.634068 3.879969 23 C 4.785098 5.670688 6.420045 6.697616 6.157699 24 C 4.861918 5.630208 6.080707 6.236822 5.774338 25 C 6.107118 6.701629 6.966597 7.141364 6.828155 26 C 7.154802 7.721358 8.096283 8.395792 8.118063 27 C 8.359768 8.825049 9.067455 9.361528 9.174375 28 C 8.657886 9.038281 9.058799 9.245211 9.130341 29 C 7.822351 8.191411 8.070514 8.128084 8.011210 30 C 6.520970 6.991098 6.966707 7.000728 6.782232 31 C 10.017344 10.326040 10.263232 10.451464 10.405898 32 H 5.663518 6.312472 7.000434 6.629554 5.798393 33 H 5.513531 6.102881 5.985981 4.898893 3.914076 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477831 4.397213 4.403812 3.725949 2.718604 37 H 5.620951 6.456383 7.292878 7.671617 7.171155 38 H 7.189895 7.817038 8.373460 8.753965 8.426117 39 H 9.206851 9.664319 9.977435 10.338840 10.161115 40 H 8.326432 8.617408 8.319867 8.282358 8.231890 41 H 5.995444 6.454987 6.287696 6.172140 5.937132 42 H 4.304685 5.236434 5.258283 4.251748 2.951548 43 H 4.680523 5.870301 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365238 0.000000 25 C 4.864294 3.588323 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975517 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211362 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484442 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331456 7.342473 9.050903 9.478807 10.911656 33 H 5.010649 6.458456 8.786977 8.609233 9.786007 34 H 2.952326 3.073053 4.321931 4.696865 6.031546 35 H 4.930408 5.374488 6.848300 6.425985 7.132678 36 H 1.084756 2.125581 4.475312 3.907888 4.939804 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932082 6.144225 5.894670 4.629254 3.402385 41 H 4.457909 3.726152 4.039145 2.673909 2.143539 42 H 2.759941 4.148496 6.475199 6.207037 7.351453 43 H 3.058117 4.073787 6.035791 6.087852 7.361720 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717609 32 H 11.926120 13.247654 13.643672 12.776290 11.401873 33 H 11.074096 12.194444 12.175032 11.023324 9.775578 34 H 6.936876 8.213840 8.682445 7.986591 6.666466 35 H 8.197746 9.056145 8.980369 8.024244 7.046420 36 H 6.270706 7.329766 7.304842 6.205655 4.916496 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631933 9.740292 9.747656 8.640850 7.374817 43 H 8.487814 9.693701 9.917534 8.980686 7.666784 31 32 33 34 35 31 C 0.000000 32 H 15.054339 0.000000 33 H 13.461824 4.166409 0.000000 34 H 10.072724 5.610049 6.085715 0.000000 35 H 10.099145 8.022413 6.978592 4.187793 0.000000 36 H 8.618914 6.900815 4.882187 3.961368 5.185153 37 H 6.628382 9.737052 9.759607 5.032183 7.665979 38 H 4.579107 11.772861 11.295688 6.812350 8.525614 39 H 2.673611 14.052489 13.176709 8.981319 9.941064 40 H 2.673770 13.255141 11.196359 8.609887 8.218120 41 H 4.593537 10.782893 8.885345 6.287555 6.417288 42 H 11.050197 5.198669 2.576495 4.789662 6.249067 43 H 11.272990 4.796781 3.545912 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634061 2.243045 0.000000 39 H 8.333338 4.693583 2.450805 0.000000 40 H 6.514262 6.336645 4.950920 4.297965 0.000000 41 H 4.097793 4.789959 4.289936 4.949507 2.475359 42 H 2.495238 7.476680 8.882270 10.717211 8.887365 43 H 3.194527 6.906373 8.551544 10.578257 9.394911 41 42 43 41 H 0.000000 42 H 6.536346 0.000000 43 H 7.010462 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202191 0.0637652 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4152095707 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000012 0.000010 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 805. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3308 1211. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2215 163. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001004 0.000000072 -0.000000510 2 9 0.000000584 0.000001901 -0.000000485 3 9 0.000001447 -0.000000056 0.000000638 4 8 -0.000000436 0.000000027 -0.000000237 5 1 -0.000000378 0.000000062 -0.000000201 6 7 0.000000890 -0.000000119 0.000000432 7 7 0.000000079 -0.000000100 0.000000049 8 7 0.000000423 -0.000000401 0.000000376 9 7 -0.000000301 -0.000000252 -0.000000036 10 7 -0.000000603 -0.000000646 -0.000000218 11 6 0.000000343 0.000000012 0.000000184 12 6 0.000000896 -0.000000425 0.000000620 13 6 0.000000230 -0.000000654 0.000000376 14 6 -0.000000024 -0.000000236 0.000000119 15 6 0.000000496 0.000000235 0.000000130 16 6 0.000000336 0.000000917 -0.000000182 17 6 0.000000855 0.000001372 -0.000000165 18 6 0.000001318 0.000001270 0.000000129 19 6 0.000001393 0.000000834 0.000000371 20 6 0.000001045 0.000000232 0.000000465 21 6 0.000000144 -0.000000242 0.000000148 22 6 -0.000000330 -0.000000115 -0.000000117 23 6 -0.000001138 0.000000077 -0.000000589 24 6 -0.000000738 -0.000000114 -0.000000260 25 6 -0.000000728 -0.000000218 -0.000000242 26 6 -0.000001163 -0.000000094 -0.000000583 27 6 -0.000001209 -0.000000302 -0.000000497 28 6 -0.000000668 -0.000000459 -0.000000230 29 6 -0.000000138 -0.000000445 0.000000036 30 6 -0.000000237 -0.000000501 0.000000028 31 6 -0.000000754 -0.000000350 0.000000199 32 1 0.000000207 0.000000328 -0.000000039 33 1 0.000001239 -0.000000645 0.000000854 34 1 -0.000000085 0.000000983 -0.000000432 35 1 0.000001551 0.000001565 0.000000085 36 1 0.000000372 -0.000000557 0.000000399 37 1 -0.000001570 0.000000160 -0.000000812 38 1 -0.000001588 0.000000041 -0.000000752 39 1 -0.000001555 -0.000000122 -0.000000658 40 1 0.000000174 -0.000000660 0.000000366 41 1 0.000000136 -0.000000501 0.000000269 42 1 0.000000604 -0.000000850 0.000000629 43 1 -0.000000114 -0.000001025 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001901 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000040 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 108 133 DE= -3.59D-11 DEPred=-3.99D-12 R= 9.01D+00 Trust test= 9.01D+00 RLast= 3.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00145 0.00208 0.00231 0.00434 0.00931 Eigenvalues --- 0.01186 0.01521 0.01552 0.01620 0.01829 Eigenvalues --- 0.01871 0.01963 0.02020 0.02054 0.02105 Eigenvalues --- 0.02123 0.02163 0.02171 0.02186 0.02217 Eigenvalues --- 0.02220 0.02235 0.02259 0.02323 0.02440 Eigenvalues --- 0.02479 0.02545 0.02588 0.02646 0.02835 Eigenvalues --- 0.03390 0.03610 0.04123 0.05362 0.05612 Eigenvalues --- 0.05756 0.05924 0.06609 0.06676 0.07560 Eigenvalues --- 0.07781 0.08667 0.09192 0.10402 0.12647 Eigenvalues --- 0.13287 0.14474 0.15645 0.15894 0.15962 Eigenvalues --- 0.15998 0.16007 0.16019 0.16046 0.16114 Eigenvalues --- 0.16664 0.17822 0.19983 0.20508 0.21362 Eigenvalues --- 0.22023 0.22406 0.22907 0.23104 0.24007 Eigenvalues --- 0.24120 0.24340 0.24499 0.24621 0.24993 Eigenvalues --- 0.25208 0.25895 0.26224 0.27390 0.28474 Eigenvalues --- 0.29461 0.29774 0.31025 0.31893 0.32385 Eigenvalues --- 0.33165 0.33905 0.34462 0.35044 0.35148 Eigenvalues --- 0.35327 0.35378 0.35421 0.35478 0.35541 Eigenvalues --- 0.35607 0.35678 0.35846 0.35970 0.36014 Eigenvalues --- 0.36065 0.36198 0.36698 0.40826 0.42359 Eigenvalues --- 0.42756 0.43951 0.44562 0.46047 0.46541 Eigenvalues --- 0.46898 0.48123 0.48376 0.49324 0.49865 Eigenvalues --- 0.51216 0.51539 0.52414 0.52799 0.53910 Eigenvalues --- 0.54834 0.56489 0.57195 0.59334 0.60704 Eigenvalues --- 0.64935 0.67619 1.38696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-3.86641813D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26131 0.73869 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000905 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 -0.00000 0.00000 0.00000 3.29530 R2 3.24082 0.00000 -0.00000 0.00000 -0.00000 3.24082 R3 2.54103 0.00000 0.00000 -0.00000 0.00000 2.54103 R4 2.55793 0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 -0.00000 -0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 0.00000 0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 0.00000 -0.00000 0.00000 0.00000 2.53143 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 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-0.00000 -0.00000 -3.14151 D90 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D91 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D92 -3.14135 -0.00000 -0.00000 0.00000 -0.00000 -3.14135 D93 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D94 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00010 D95 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D98 3.14149 -0.00000 -0.00000 0.00000 0.00000 3.14149 D99 3.14122 -0.00000 0.00000 -0.00000 0.00000 3.14122 D100 -0.00025 0.00000 0.00000 -0.00000 0.00000 -0.00025 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D103 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D104 0.00020 0.00000 0.00000 -0.00000 0.00000 0.00020 D105 0.00012 0.00000 -0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 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 0.000052 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-9.022941D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733257 5.276108 7.319208 2 9 0 -1.124127 7.878309 3.771838 3 9 0 3.834256 9.718500 3.961292 4 8 0 3.139165 5.677381 4.877616 5 1 0 3.376273 5.429701 3.957916 6 7 0 5.318360 7.406724 0.969485 7 7 0 4.494897 6.002089 2.518930 8 7 0 4.996973 7.113137 3.110069 9 7 0 2.017028 7.547519 8.471827 10 7 0 -0.448362 9.374287 15.437606 11 6 0 4.707961 6.228374 1.237027 12 6 0 5.478143 7.936518 2.169333 13 6 0 4.934105 7.260011 4.554918 14 6 0 3.530499 6.987234 5.059298 15 6 0 2.380854 8.044488 4.920577 16 6 0 1.044654 7.520224 4.566580 17 6 0 0.090945 8.347755 4.105473 18 6 0 0.283546 9.778275 4.193668 19 6 0 1.559009 10.217542 4.182545 20 6 0 2.589635 9.395838 4.384418 21 6 0 3.039712 7.615075 6.291402 22 6 0 2.290623 6.927845 7.363304 23 6 0 1.090224 5.482056 8.895663 24 6 0 1.333301 6.743640 9.357390 25 6 0 0.942630 7.293544 10.668640 26 6 0 0.246535 6.522480 11.606372 27 6 0 -0.113345 7.052192 12.832516 28 6 0 0.220996 8.374229 13.142788 29 6 0 0.916103 9.154783 12.215176 30 6 0 1.270855 8.614311 10.991141 31 6 0 -0.149452 8.927605 14.412426 32 1 0 4.413002 5.519300 0.476838 33 1 0 5.925057 8.892358 2.399111 34 1 0 0.837725 6.466659 4.694961 35 1 0 -0.579312 10.398519 4.430212 36 1 0 3.646793 8.420233 6.691238 37 1 0 0.580708 4.667189 9.387372 38 1 0 -0.020422 5.496254 11.383004 39 1 0 -0.652387 6.446771 13.551779 40 1 0 1.175058 10.179338 12.455927 41 1 0 1.809226 9.212556 10.267191 42 1 0 5.278850 8.256584 4.810860 43 1 0 5.595449 6.522462 5.016066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245944 0.000000 3 F 5.951861 5.292236 0.000000 4 O 2.845869 4.923665 4.201600 0.000000 5 H 3.744512 5.126783 4.313184 0.981536 0.000000 6 N 7.596807 7.041393 4.061746 4.797187 4.075665 7 N 5.585371 6.055031 4.040861 2.739862 1.910400 8 N 5.634126 6.204135 2.977316 2.938889 2.485854 9 N 2.562883 5.662700 5.325449 4.204161 5.167988 10 N 9.352161 11.780694 12.254186 11.749504 12.726777 11 C 6.837294 6.569688 4.512866 4.002324 3.132812 12 C 6.900954 6.794216 3.014787 4.231939 3.728407 13 C 4.671467 6.139843 2.757938 2.414676 2.476548 14 C 3.356371 4.910917 2.959341 1.379081 1.913828 15 C 3.719777 3.692168 2.415558 2.485976 2.958832 16 C 3.617623 2.337403 3.602870 2.807096 3.190173 17 C 4.739229 1.344653 3.988998 4.125378 4.396612 18 C 5.669230 2.401948 3.558809 5.043776 5.341408 19 C 5.855492 3.583282 2.339818 4.857270 5.126044 20 C 5.130161 4.058346 1.353599 3.791061 4.065826 21 C 2.869491 4.873915 3.238072 2.400695 3.214698 22 C 1.743800 5.046041 4.663073 2.909009 3.875531 23 C 1.714968 6.074452 7.058696 4.514534 5.441516 24 C 2.543188 6.206837 6.649996 4.946356 5.920684 25 C 3.989215 7.223525 7.696131 6.400993 7.377692 26 C 4.705695 8.068266 9.029592 7.372765 8.335964 27 C 6.079554 9.154236 10.069328 8.703411 9.673078 28 C 6.767523 9.479978 9.958041 9.170701 10.148294 29 C 6.299394 8.779629 8.772685 8.418677 9.386746 30 C 4.984026 7.641726 7.563665 7.035007 8.002548 31 C 8.197059 10.736533 11.212567 10.596772 11.574232 32 H 7.352428 6.861614 5.487226 4.584157 3.633282 33 H 7.406471 7.252839 2.737584 4.923439 4.573420 34 H 3.017625 2.587232 4.482404 2.439867 2.839498 35 H 6.319286 2.661154 4.490200 6.026307 6.368585 36 H 3.733831 5.619453 3.028736 3.327183 4.060482 37 H 2.444679 6.689692 8.095904 5.282433 6.154315 38 H 4.431511 8.051224 9.368443 7.234354 8.165408 39 H 6.775448 9.895407 11.082040 9.497838 10.454986 40 H 7.123141 9.273316 8.913054 9.030844 9.981011 41 H 4.918537 7.250820 6.642371 6.581316 7.521475 42 H 5.267473 6.497751 2.223919 3.351864 3.512631 43 H 4.666304 6.967002 3.798553 2.601280 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197790 6.630624 6.149571 0.000000 10 N 15.698819 14.237265 13.665016 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431814 12 C 1.321305 2.197955 1.339576 7.200839 14.602661 13 C 3.608948 2.433211 1.453655 4.892257 12.323717 14 C 4.483190 2.890336 2.442518 3.774900 11.368317 15 C 4.964556 3.795850 3.315032 3.604265 10.971815 16 C 5.587176 4.289729 4.231781 4.024576 11.128605 17 C 6.168130 5.235844 5.155989 4.838928 11.391306 18 C 6.431872 5.899136 5.522097 5.126780 11.274973 19 C 5.688337 5.399731 4.754696 5.073139 11.463726 20 C 4.802529 4.315970 3.553867 4.522287 11.463109 21 C 5.792965 4.353255 3.768779 2.409295 9.945579 22 C 7.090659 5.402204 5.044669 1.299105 8.870257 23 C 9.187262 7.247410 7.169115 2.303202 7.766191 24 C 9.310067 7.570345 7.251762 1.377653 6.860295 25 C 10.641120 8.983553 8.579175 2.458622 5.385850 26 C 11.817304 10.044948 9.752062 3.743090 4.826389 27 C 13.052227 11.344984 10.983854 4.878467 3.505832 28 C 13.232857 11.694427 11.182833 5.072184 2.591206 29 C 12.202506 10.805759 10.184537 4.219951 3.506280 30 C 10.875392 9.433795 8.845834 2.835799 4.827455 31 C 14.591872 13.099002 12.550748 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589192 16.196245 33 H 2.149191 3.226975 2.128950 7.345691 14.520850 34 H 5.902456 4.280870 4.497685 4.101674 11.203246 35 H 7.463913 6.980629 6.605412 5.586039 11.055719 36 H 6.046470 4.896412 4.044287 2.566761 9.704611 37 H 10.040479 8.017377 8.055470 3.346273 7.734409 38 H 11.857229 9.960712 9.809690 4.102906 5.626906 39 H 13.960138 12.182612 11.890695 5.843229 3.488312 40 H 12.521689 11.278947 10.552426 4.848550 3.489127 41 H 10.100614 8.806559 8.111332 2.457409 5.644116 42 H 3.934462 3.309119 2.068724 4.954285 12.123446 43 H 4.151327 2.778073 2.083241 5.079186 12.380188 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070877 3.611974 1.516218 0.000000 15 C 4.720407 4.144176 2.695960 1.568029 0.000000 16 C 5.116113 5.057263 3.898163 2.589647 1.478376 17 C 5.834089 5.739307 4.984113 3.819860 2.449499 18 C 6.396795 5.871443 5.300930 4.368287 2.816579 19 C 5.874133 4.961422 4.502990 3.884631 2.437680 20 C 4.942287 3.921695 3.176061 2.672463 1.468741 21 C 5.500245 4.800075 2.594257 1.467357 1.580396 22 C 6.622995 6.176977 3.871094 2.617110 2.687369 23 C 8.502924 8.397722 6.064537 4.789384 4.902356 24 C 8.808753 8.382771 6.024631 4.833283 4.740769 25 C 10.211152 9.655181 7.301411 6.185112 5.972658 26 C 11.292216 10.882414 8.499428 7.339250 7.181343 27 C 12.584873 12.072707 9.697349 8.585146 8.354906 28 C 12.902894 12.175627 9.859330 8.844172 8.507553 29 C 11.977554 11.100240 8.855171 7.920854 7.522594 30 C 10.613629 9.797191 7.528512 6.552872 6.197462 31 C 14.299351 13.510937 11.215787 10.236605 9.862938 32 H 1.080589 3.137197 4.464567 4.892094 5.500274 33 H 3.150964 1.079889 2.879938 4.054627 4.431484 34 H 5.195461 5.483864 4.174848 2.766726 2.218490 35 H 7.452637 6.918510 6.345356 5.378026 3.813725 36 H 5.973168 4.902596 2.750845 2.174911 2.208852 37 H 9.268206 9.315228 7.001957 5.728534 5.882086 38 H 11.217595 11.003674 8.618639 7.404142 7.350006 39 H 13.432577 13.013947 10.621382 9.482134 9.287136 40 H 12.407870 11.373689 9.223820 8.393316 7.924206 41 H 9.942428 8.981344 6.797600 5.919206 5.502493 42 H 4.148715 2.668300 1.085132 2.174787 2.907818 43 H 3.892975 3.180755 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743037 4.083672 3.662321 2.647692 22 C 3.118496 4.179496 4.711677 4.634069 3.879969 23 C 4.785098 5.670689 6.420045 6.697616 6.157699 24 C 4.861920 5.630210 6.080709 6.236823 5.774339 25 C 6.107122 6.701633 6.966602 7.141367 6.828156 26 C 7.154800 7.721355 8.096280 8.395789 8.118062 27 C 8.359768 8.825049 9.067455 9.361528 9.174374 28 C 8.657891 9.038289 9.058807 9.245216 9.130344 29 C 7.822361 8.191426 8.070530 8.128096 8.011217 30 C 6.520979 6.991113 6.966722 7.000739 6.782238 31 C 10.017350 10.326049 10.263242 10.451470 10.405902 32 H 5.663520 6.312474 7.000436 6.629557 5.798396 33 H 5.513529 6.102879 5.985979 4.898891 3.914074 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477832 4.397213 4.403812 3.725950 2.718604 37 H 5.620952 6.456384 7.292878 7.671618 7.171155 38 H 7.189888 7.817027 8.373449 8.753957 8.426112 39 H 9.206848 9.664315 9.977431 10.338836 10.161113 40 H 8.326445 8.617429 8.319890 8.282375 8.231900 41 H 5.995459 6.455009 6.287720 6.172157 5.937142 42 H 4.304685 5.236434 5.258283 4.251747 2.951547 43 H 4.680523 5.870301 6.284343 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365238 0.000000 25 C 4.864294 3.588323 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975517 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211362 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331457 7.342473 9.050903 9.478807 10.911657 33 H 5.010648 6.458455 8.786977 8.609232 9.786006 34 H 2.952326 3.073054 4.321932 4.696867 6.031549 35 H 4.930408 5.374489 6.848300 6.425988 7.132683 36 H 1.084756 2.125581 4.475312 3.907887 4.939803 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932082 6.144225 5.894670 4.629254 3.402385 41 H 4.457908 3.726152 4.039144 2.673909 2.143539 42 H 2.759941 4.148496 6.475199 6.207036 7.351451 43 H 3.058116 4.073787 6.035791 6.087851 7.361718 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717610 32 H 11.926120 13.247655 13.643673 12.776291 11.401874 33 H 11.074096 12.194444 12.175030 11.023322 9.775576 34 H 6.936874 8.213841 8.682450 7.986600 6.666475 35 H 8.197742 9.056144 8.980380 8.024264 7.046439 36 H 6.270707 7.329766 7.304841 6.205653 4.916494 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631934 9.740292 9.747653 8.640846 7.374812 43 H 8.487816 9.693701 9.917530 8.980678 7.666776 31 32 33 34 35 31 C 0.000000 32 H 15.054340 0.000000 33 H 13.461822 4.166409 0.000000 34 H 10.072730 5.610050 6.085713 0.000000 35 H 10.099157 8.022415 6.978589 4.187793 0.000000 36 H 8.618912 6.900815 4.882186 3.961368 5.185153 37 H 6.628382 9.737052 9.759606 5.032184 7.665979 38 H 4.579107 11.772860 11.295689 6.812343 8.525602 39 H 2.673611 14.052489 13.176709 8.981317 9.941058 40 H 2.673770 13.255143 11.196355 8.609900 8.218149 41 H 4.593537 10.782894 8.885341 6.287568 6.417316 42 H 11.050194 5.198669 2.576495 4.789662 6.249067 43 H 11.272985 4.796780 3.545913 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634063 2.243045 0.000000 39 H 8.333338 4.693583 2.450805 0.000000 40 H 6.514259 6.336645 4.950920 4.297965 0.000000 41 H 4.097789 4.789959 4.289936 4.949507 2.475359 42 H 2.495238 7.476681 8.882273 10.717213 8.887358 43 H 3.194526 6.906372 8.551550 10.578260 9.394899 41 42 43 41 H 0.000000 42 H 6.536339 0.000000 43 H 7.010450 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202189 0.0637652 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4150683409 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3308 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1778. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1843 675. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001004 0.000000079 -0.000000509 2 9 0.000000600 0.000001914 -0.000000472 3 9 0.000001371 -0.000000091 0.000000648 4 8 -0.000000446 0.000000005 -0.000000229 5 1 -0.000000389 0.000000075 -0.000000206 6 7 0.000000885 -0.000000128 0.000000437 7 7 0.000000053 -0.000000091 0.000000062 8 7 0.000000427 -0.000000408 0.000000381 9 7 -0.000000269 -0.000000243 -0.000000023 10 7 -0.000000655 -0.000000584 -0.000000098 11 6 0.000000336 0.000000045 0.000000159 12 6 0.000000917 -0.000000443 0.000000620 13 6 0.000000246 -0.000000649 0.000000384 14 6 0.000000020 -0.000000213 0.000000103 15 6 0.000000509 0.000000268 0.000000110 16 6 0.000000360 0.000000900 -0.000000183 17 6 0.000000775 0.000001362 -0.000000186 18 6 0.000001310 0.000001279 0.000000129 19 6 0.000001460 0.000000804 0.000000390 20 6 0.000001103 0.000000277 0.000000442 21 6 0.000000129 -0.000000237 0.000000161 22 6 -0.000000340 -0.000000128 -0.000000114 23 6 -0.000001149 0.000000061 -0.000000587 24 6 -0.000000733 -0.000000128 -0.000000290 25 6 -0.000000718 -0.000000222 -0.000000252 26 6 -0.000001141 -0.000000132 -0.000000501 27 6 -0.000001125 -0.000000178 -0.000000431 28 6 -0.000000703 -0.000000408 -0.000000140 29 6 -0.000000279 -0.000000506 0.000000119 30 6 -0.000000276 -0.000000425 0.000000040 31 6 -0.000000641 -0.000000512 -0.000000154 32 1 0.000000198 0.000000328 -0.000000039 33 1 0.000001249 -0.000000650 0.000000853 34 1 -0.000000093 0.000000963 -0.000000429 35 1 0.000001536 0.000001572 0.000000095 36 1 0.000000374 -0.000000557 0.000000396 37 1 -0.000001573 0.000000162 -0.000000813 38 1 -0.000001528 0.000000008 -0.000000736 39 1 -0.000001491 -0.000000144 -0.000000661 40 1 0.000000119 -0.000000657 0.000000318 41 1 0.000000090 -0.000000484 0.000000234 42 1 0.000000602 -0.000000861 0.000000627 43 1 -0.000000115 -0.000001026 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001914 RMS 0.000000649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000043 Search for a local minimum. Step number 134 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 108 134 DE= -5.91D-12 DEPred=-9.02D-12 R= 6.55D-01 Trust test= 6.55D-01 RLast= 2.73D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00046 0.00228 0.00349 0.00442 0.00933 Eigenvalues --- 0.01187 0.01520 0.01558 0.01631 0.01830 Eigenvalues --- 0.01872 0.01962 0.02031 0.02053 0.02105 Eigenvalues --- 0.02123 0.02163 0.02171 0.02186 0.02217 Eigenvalues --- 0.02221 0.02235 0.02261 0.02329 0.02439 Eigenvalues --- 0.02477 0.02544 0.02589 0.02646 0.02839 Eigenvalues --- 0.03350 0.03597 0.04091 0.05418 0.05614 Eigenvalues --- 0.05775 0.05925 0.06610 0.06676 0.07561 Eigenvalues --- 0.07781 0.08688 0.09194 0.10418 0.12687 Eigenvalues --- 0.13284 0.14528 0.15716 0.15894 0.15972 Eigenvalues --- 0.15998 0.16007 0.16020 0.16047 0.16119 Eigenvalues --- 0.16737 0.17830 0.20025 0.20721 0.21370 Eigenvalues --- 0.22023 0.22435 0.22907 0.23134 0.24007 Eigenvalues --- 0.24138 0.24350 0.24534 0.24621 0.24995 Eigenvalues --- 0.25223 0.25898 0.26243 0.27429 0.28514 Eigenvalues --- 0.29478 0.29774 0.31060 0.31921 0.32391 Eigenvalues --- 0.33166 0.33905 0.34476 0.35044 0.35148 Eigenvalues --- 0.35328 0.35379 0.35421 0.35478 0.35541 Eigenvalues --- 0.35607 0.35690 0.35857 0.35972 0.36015 Eigenvalues --- 0.36093 0.36204 0.36698 0.40827 0.42361 Eigenvalues --- 0.42757 0.43983 0.44584 0.46048 0.46620 Eigenvalues --- 0.46898 0.48123 0.48378 0.49325 0.49941 Eigenvalues --- 0.51286 0.51611 0.52439 0.52805 0.53942 Eigenvalues --- 0.55030 0.56506 0.57251 0.59361 0.60770 Eigenvalues --- 0.64937 0.67619 1.40144 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-6.35198937D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43739 0.56261 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 -0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 0.00000 -0.00000 0.00000 0.00000 2.54103 R4 2.55793 0.00000 -0.00000 0.00000 0.00000 2.55793 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 -0.00000 0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 0.00000 -0.00000 0.00000 0.00000 2.55824 R8 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 0.00000 -0.00000 0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 -0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 -0.00000 0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 0.00000 -0.00000 0.00000 0.00000 2.06492 R21 2.96314 0.00000 -0.00000 0.00000 0.00000 2.96314 R22 2.77290 0.00000 0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 -0.00000 0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 0.00000 0.00000 -0.00000 -0.00000 2.77552 R25 2.98651 -0.00000 -0.00000 0.00000 0.00000 2.98651 R26 2.54025 0.00000 0.00000 -0.00000 0.00000 2.54025 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 0.00000 0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 -0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 -0.00000 0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 0.00000 0.00000 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0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 0.00000 0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.736186D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733261 5.276105 7.319209 2 9 0 -1.124126 7.878315 3.771843 3 9 0 3.834261 9.718499 3.961295 4 8 0 3.139164 5.677380 4.877614 5 1 0 3.376270 5.429701 3.957914 6 7 0 5.318357 7.406725 0.969483 7 7 0 4.494893 6.002090 2.518927 8 7 0 4.996972 7.113135 3.110067 9 7 0 2.017030 7.547518 8.471828 10 7 0 -0.448371 9.374290 15.437601 11 6 0 4.707955 6.228375 1.237024 12 6 0 5.478142 7.936517 2.169331 13 6 0 4.934106 7.260008 4.554916 14 6 0 3.530500 6.987232 5.059298 15 6 0 2.380856 8.044488 4.920579 16 6 0 1.044656 7.520227 4.566583 17 6 0 0.090947 8.347759 4.105478 18 6 0 0.283550 9.778279 4.193673 19 6 0 1.559014 10.217544 4.182549 20 6 0 2.589638 9.395838 4.384421 21 6 0 3.039715 7.615072 6.291402 22 6 0 2.290625 6.927843 7.363305 23 6 0 1.090227 5.482054 8.895664 24 6 0 1.333302 6.743639 9.357391 25 6 0 0.942630 7.293543 10.668640 26 6 0 0.246543 6.522477 11.606375 27 6 0 -0.113340 7.052189 12.832518 28 6 0 0.220991 8.374230 13.142785 29 6 0 0.916092 9.154786 12.215170 30 6 0 1.270847 8.614314 10.991136 31 6 0 -0.149458 8.927608 14.412423 32 1 0 4.412994 5.519303 0.476835 33 1 0 5.925059 8.892355 2.399110 34 1 0 0.837724 6.466662 4.694964 35 1 0 -0.579306 10.398524 4.430217 36 1 0 3.646798 8.420230 6.691239 37 1 0 0.580711 4.667187 9.387373 38 1 0 -0.020407 5.496248 11.383010 39 1 0 -0.652376 6.446767 13.551783 40 1 0 1.175040 10.179344 12.455919 41 1 0 1.809212 9.212561 10.267184 42 1 0 5.278853 8.256579 4.810860 43 1 0 5.595449 6.522457 5.016062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245946 0.000000 3 F 5.951861 5.292236 0.000000 4 O 2.845869 4.923665 4.201600 0.000000 5 H 3.744512 5.126782 4.313184 0.981536 0.000000 6 N 7.596807 7.041392 4.061746 4.797187 4.075665 7 N 5.585371 6.055030 4.040861 2.739861 1.910400 8 N 5.634125 6.204134 2.977315 2.938889 2.485854 9 N 2.562883 5.662697 5.325448 4.204161 5.167988 10 N 9.352161 11.780683 12.254184 11.749505 12.726778 11 C 6.837294 6.569686 4.512866 4.002324 3.132812 12 C 6.900954 6.794216 3.014787 4.231940 3.728407 13 C 4.671466 6.139843 2.757938 2.414676 2.476548 14 C 3.356371 4.910917 2.959341 1.379081 1.913828 15 C 3.719779 3.692168 2.415558 2.485976 2.958832 16 C 3.617625 2.337402 3.602870 2.807096 3.190173 17 C 4.739232 1.344653 3.988998 4.125378 4.396611 18 C 5.669233 2.401948 3.558809 5.043776 5.341408 19 C 5.855494 3.583282 2.339818 4.857270 5.126044 20 C 5.130162 4.058346 1.353599 3.791061 4.065826 21 C 2.869491 4.873915 3.238072 2.400695 3.214698 22 C 1.743800 5.046040 4.663072 2.909009 3.875531 23 C 1.714968 6.074452 7.058696 4.514534 5.441517 24 C 2.543188 6.206834 6.649995 4.946356 5.920684 25 C 3.989215 7.223520 7.696130 6.400994 7.377693 26 C 4.705695 8.068266 9.029592 7.372765 8.335965 27 C 6.079554 9.154234 10.069327 8.703411 9.673078 28 C 6.767523 9.479970 9.958039 9.170702 10.148295 29 C 6.299394 8.779615 8.772681 8.418677 9.386747 30 C 4.984026 7.641713 7.563662 7.035008 8.002548 31 C 8.197059 10.736523 11.212564 10.596772 11.574232 32 H 7.352428 6.861611 5.487225 4.584157 3.633283 33 H 7.406471 7.252839 2.737585 4.923440 4.573420 34 H 3.017627 2.587232 4.482404 2.439867 2.839498 35 H 6.319289 2.661154 4.490200 6.026307 6.368584 36 H 3.733830 5.619453 3.028736 3.327183 4.060482 37 H 2.444679 6.689692 8.095904 5.282433 6.154316 38 H 4.431511 8.051230 9.368443 7.234354 8.165408 39 H 6.775448 9.895408 11.082040 9.497839 10.454986 40 H 7.123141 9.273298 8.913050 9.030844 9.981012 41 H 4.918537 7.250802 6.642367 6.581317 7.521475 42 H 5.267472 6.497751 2.223919 3.351864 3.512631 43 H 4.666302 6.967002 3.798553 2.601280 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197790 6.630624 6.149571 0.000000 10 N 15.698819 14.237265 13.665017 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830938 15.431813 12 C 1.321305 2.197955 1.339576 7.200839 14.602662 13 C 3.608948 2.433211 1.453655 4.892258 12.323720 14 C 4.483190 2.890336 2.442518 3.774901 11.368318 15 C 4.964555 3.795849 3.315031 3.604264 10.971812 16 C 5.587176 4.289728 4.231781 4.024574 11.128599 17 C 6.168129 5.235842 5.155988 4.838925 11.391297 18 C 6.431870 5.899134 5.522096 5.126778 11.274965 19 C 5.688336 5.399730 4.754696 5.073138 11.463720 20 C 4.802528 4.315969 3.553866 4.522285 11.463105 21 C 5.792965 4.353254 3.768778 2.409295 9.945579 22 C 7.090659 5.402204 5.044669 1.299105 8.870257 23 C 9.187262 7.247410 7.169115 2.303202 7.766191 24 C 9.310067 7.570345 7.251763 1.377653 6.860295 25 C 10.641120 8.983553 8.579176 2.458622 5.385850 26 C 11.817304 10.044948 9.752062 3.743090 4.826389 27 C 13.052227 11.344984 10.983854 4.878467 3.505832 28 C 13.232856 11.694427 11.182834 5.072184 2.591206 29 C 12.202505 10.805759 10.184539 4.219951 3.506280 30 C 10.875392 9.433796 8.845835 2.835799 4.827455 31 C 14.591872 13.099003 12.550749 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589192 16.196244 33 H 2.149191 3.226975 2.128950 7.345691 14.520851 34 H 5.902457 4.280869 4.497685 4.101672 11.203240 35 H 7.463912 6.980627 6.605411 5.586037 11.055709 36 H 6.046469 4.896412 4.044287 2.566762 9.704612 37 H 10.040480 8.017377 8.055470 3.346273 7.734409 38 H 11.857229 9.960711 9.809690 4.102906 5.626906 39 H 13.960138 12.182611 11.890695 5.843229 3.488312 40 H 12.521689 11.278948 10.552428 4.848550 3.489127 41 H 10.100614 8.806560 8.111334 2.457410 5.644116 42 H 3.934462 3.309119 2.068724 4.954286 12.123448 43 H 4.151327 2.778073 2.083241 5.079188 12.380193 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070877 3.611974 1.516218 0.000000 15 C 4.720406 4.144176 2.695960 1.568029 0.000000 16 C 5.116112 5.057263 3.898163 2.589647 1.478376 17 C 5.834087 5.739307 4.984113 3.819860 2.449499 18 C 6.396792 5.871442 5.300930 4.368287 2.816579 19 C 5.874131 4.961421 4.502991 3.884631 2.437680 20 C 4.942286 3.921695 3.176061 2.672463 1.468741 21 C 5.500245 4.800075 2.594257 1.467357 1.580396 22 C 6.622994 6.176977 3.871094 2.617110 2.687369 23 C 8.502924 8.397722 6.064537 4.789384 4.902356 24 C 8.808753 8.382771 6.024631 4.833283 4.740768 25 C 10.211152 9.655181 7.301412 6.185113 5.972656 26 C 11.292215 10.882414 8.499428 7.339250 7.181343 27 C 12.584873 12.072707 9.697349 8.585147 8.354906 28 C 12.902894 12.175628 9.859332 8.844172 8.507551 29 C 11.977554 11.100241 8.855174 7.920854 7.522590 30 C 10.613629 9.797192 7.528515 6.552872 6.197458 31 C 14.299351 13.510937 11.215790 10.236606 9.862935 32 H 1.080589 3.137197 4.464567 4.892093 5.500273 33 H 3.150964 1.079889 2.879938 4.054627 4.431484 34 H 5.195461 5.483865 4.174848 2.766726 2.218489 35 H 7.452634 6.918509 6.345356 5.378026 3.813725 36 H 5.973168 4.902596 2.750845 2.174911 2.208852 37 H 9.268206 9.315228 7.001957 5.728534 5.882086 38 H 11.217596 11.003674 8.618638 7.404142 7.350008 39 H 13.432577 13.013947 10.621382 9.482134 9.287137 40 H 12.407870 11.373690 9.223824 8.393317 7.924200 41 H 9.942428 8.981345 6.797605 5.919206 5.502487 42 H 4.148715 2.668301 1.085132 2.174787 2.907818 43 H 3.892975 3.180755 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638988 3.743037 4.083672 3.662321 2.647692 22 C 3.118495 4.179496 4.711677 4.634069 3.879969 23 C 4.785098 5.670689 6.420046 6.697617 6.157699 24 C 4.861918 5.630208 6.080707 6.236822 5.774338 25 C 6.107118 6.701629 6.966598 7.141364 6.828154 26 C 7.154800 7.721355 8.096281 8.395790 8.118062 27 C 8.359766 8.825047 9.067454 9.361527 9.174373 28 C 8.657886 9.038282 9.058801 9.245211 9.130341 29 C 7.822353 8.191414 8.070518 8.128087 8.011211 30 C 6.520972 6.991102 6.966711 7.000731 6.782233 31 C 10.017344 10.326041 10.263234 10.451465 10.405898 32 H 5.663518 6.312472 7.000434 6.629554 5.798394 33 H 5.513530 6.102879 5.985979 4.898891 3.914075 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477831 4.397213 4.403813 3.725950 2.718604 37 H 5.620952 6.456384 7.292879 7.671618 7.171155 38 H 7.189891 7.817033 8.373455 8.753962 8.426114 39 H 9.206848 9.664315 9.977432 10.338837 10.161113 40 H 8.326435 8.617414 8.319874 8.282363 8.231892 41 H 5.995448 6.454994 6.287704 6.172145 5.937134 42 H 4.304685 5.236434 5.258283 4.251748 2.951548 43 H 4.680523 5.870301 6.284343 5.535452 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365238 0.000000 25 C 4.864294 3.588323 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975517 4.405987 3.776835 2.419854 28 C 7.447346 6.306965 5.211362 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822956 7.722896 6.621426 5.702775 4.228325 32 H 6.331457 7.342473 9.050903 9.478807 10.911656 33 H 5.010648 6.458455 8.786977 8.609232 9.786006 34 H 2.952326 3.073053 4.321931 4.696865 6.031545 35 H 4.930409 5.374490 6.848301 6.425986 7.132679 36 H 1.084756 2.125581 4.475312 3.907888 4.939804 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869495 5.064266 4.650159 3.401998 40 H 6.932082 6.144225 5.894670 4.629254 3.402385 41 H 4.457909 3.726152 4.039145 2.673909 2.143539 42 H 2.759941 4.148496 6.475199 6.207036 7.351452 43 H 3.058117 4.073788 6.035791 6.087852 7.361721 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384276 0.000000 31 C 3.716904 2.452468 1.433680 2.452534 3.717610 32 H 11.926120 13.247654 13.643672 12.776290 11.401873 33 H 11.074095 12.194444 12.175031 11.023323 9.775577 34 H 6.936873 8.213838 8.682445 7.986592 6.666467 35 H 8.197744 9.056143 8.980372 8.024250 7.046427 36 H 6.270707 7.329767 7.304842 6.205655 4.916496 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631934 9.740292 9.747655 8.640849 7.374815 43 H 8.487816 9.693702 9.917534 8.980685 7.666783 31 32 33 34 35 31 C 0.000000 32 H 15.054339 0.000000 33 H 13.461823 4.166409 0.000000 34 H 10.072725 5.610050 6.085713 0.000000 35 H 10.099148 8.022412 6.978589 4.187793 0.000000 36 H 8.618914 6.900815 4.882186 3.961368 5.185154 37 H 6.628382 9.737052 9.759606 5.032183 7.665980 38 H 4.579107 11.772861 11.295688 6.812346 8.525609 39 H 2.673611 14.052489 13.176709 8.981316 9.941061 40 H 2.673770 13.255141 11.196357 8.609890 8.218129 41 H 4.593538 10.782893 8.885343 6.287558 6.417298 42 H 11.050197 5.198669 2.576495 4.789662 6.249068 43 H 11.272990 4.796780 3.545913 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634062 2.243045 0.000000 39 H 8.333338 4.693583 2.450805 0.000000 40 H 6.514261 6.336645 4.950920 4.297965 0.000000 41 H 4.097792 4.789959 4.289936 4.949507 2.475359 42 H 2.495237 7.476680 8.882271 10.717212 8.887363 43 H 3.194526 6.906372 8.551548 10.578260 9.394908 41 42 43 41 H 0.000000 42 H 6.536344 0.000000 43 H 7.010459 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202191 0.0637652 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4151868052 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000002 0.000003 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 967. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3426 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 967. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 3270 2668. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001013 0.000000095 -0.000000510 2 9 0.000000622 0.000001915 -0.000000480 3 9 0.000001325 -0.000000107 0.000000673 4 8 -0.000000443 0.000000005 -0.000000212 5 1 -0.000000386 0.000000068 -0.000000214 6 7 0.000000897 -0.000000127 0.000000463 7 7 0.000000091 -0.000000094 0.000000074 8 7 0.000000401 -0.000000405 0.000000348 9 7 -0.000000243 -0.000000235 -0.000000035 10 7 -0.000000657 -0.000000543 0.000000030 11 6 0.000000375 0.000000029 0.000000169 12 6 0.000000869 -0.000000421 0.000000612 13 6 0.000000243 -0.000000661 0.000000368 14 6 0.000000031 -0.000000225 0.000000102 15 6 0.000000526 0.000000323 0.000000137 16 6 0.000000326 0.000000910 -0.000000194 17 6 0.000000752 0.000001340 -0.000000188 18 6 0.000001320 0.000001296 0.000000097 19 6 0.000001529 0.000000711 0.000000408 20 6 0.000001101 0.000000337 0.000000415 21 6 0.000000118 -0.000000223 0.000000158 22 6 -0.000000348 -0.000000132 -0.000000103 23 6 -0.000001166 0.000000044 -0.000000585 24 6 -0.000000738 -0.000000144 -0.000000313 25 6 -0.000000723 -0.000000220 -0.000000262 26 6 -0.000001237 -0.000000120 -0.000000484 27 6 -0.000001157 -0.000000049 -0.000000425 28 6 -0.000000706 -0.000000372 -0.000000052 29 6 -0.000000264 -0.000000600 0.000000231 30 6 -0.000000218 -0.000000392 0.000000092 31 6 -0.000000577 -0.000000643 -0.000000466 32 1 0.000000211 0.000000317 -0.000000038 33 1 0.000001237 -0.000000647 0.000000849 34 1 -0.000000095 0.000000941 -0.000000430 35 1 0.000001517 0.000001581 0.000000101 36 1 0.000000370 -0.000000553 0.000000397 37 1 -0.000001572 0.000000163 -0.000000810 38 1 -0.000001588 0.000000022 -0.000000771 39 1 -0.000001533 -0.000000128 -0.000000706 40 1 0.000000184 -0.000000690 0.000000328 41 1 0.000000141 -0.000000503 0.000000249 42 1 0.000000603 -0.000000847 0.000000628 43 1 -0.000000125 -0.000001015 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001915 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000050 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 108 135 DE= 6.37D-11 DEPred=-7.74D-12 R=-8.23D+00 Trust test=-8.23D+00 RLast= 1.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00163 0.00193 0.00235 0.00442 0.00930 Eigenvalues --- 0.01187 0.01526 0.01551 0.01621 0.01829 Eigenvalues --- 0.01871 0.01962 0.02020 0.02054 0.02105 Eigenvalues --- 0.02123 0.02162 0.02171 0.02186 0.02217 Eigenvalues --- 0.02220 0.02235 0.02259 0.02323 0.02440 Eigenvalues --- 0.02479 0.02545 0.02588 0.02646 0.02835 Eigenvalues --- 0.03383 0.03625 0.04130 0.05365 0.05612 Eigenvalues --- 0.05759 0.05924 0.06609 0.06677 0.07560 Eigenvalues --- 0.07783 0.08668 0.09192 0.10402 0.12648 Eigenvalues --- 0.13292 0.14475 0.15649 0.15894 0.15963 Eigenvalues --- 0.15998 0.16007 0.16019 0.16045 0.16113 Eigenvalues --- 0.16665 0.17827 0.19984 0.20502 0.21363 Eigenvalues --- 0.22024 0.22417 0.22907 0.23109 0.24007 Eigenvalues --- 0.24118 0.24339 0.24499 0.24621 0.24993 Eigenvalues --- 0.25209 0.25895 0.26225 0.27391 0.28472 Eigenvalues --- 0.29465 0.29774 0.31026 0.31892 0.32385 Eigenvalues --- 0.33165 0.33906 0.34462 0.35043 0.35147 Eigenvalues --- 0.35327 0.35379 0.35421 0.35478 0.35541 Eigenvalues --- 0.35607 0.35678 0.35849 0.35970 0.36014 Eigenvalues --- 0.36067 0.36199 0.36698 0.40834 0.42364 Eigenvalues --- 0.42756 0.43927 0.44570 0.46049 0.46571 Eigenvalues --- 0.46898 0.48123 0.48377 0.49324 0.49870 Eigenvalues --- 0.51220 0.51545 0.52415 0.52800 0.53914 Eigenvalues --- 0.54836 0.56490 0.57191 0.59335 0.60703 Eigenvalues --- 0.64934 0.67618 1.38520 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-6.84623965D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50979 0.49021 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000799 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 -0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 0.00000 0.00000 -0.00000 0.00000 3.24082 R3 2.54103 0.00000 -0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 -0.00000 -0.00000 0.00000 -0.00000 2.55793 R5 1.85483 0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 -0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 0.00000 -0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 -0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 -0.00000 0.00000 0.00000 0.00000 2.74701 R13 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-0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 -0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.492561D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733247 5.276111 7.319204 2 9 0 -1.124126 7.878309 3.771830 3 9 0 3.834256 9.718500 3.961291 4 8 0 3.139163 5.677382 4.877616 5 1 0 3.376272 5.429701 3.957917 6 7 0 5.318366 7.406722 0.969488 7 7 0 4.494899 6.002089 2.518933 8 7 0 4.996975 7.113136 3.110071 9 7 0 2.017026 7.547520 8.471827 10 7 0 -0.448353 9.374283 15.437611 11 6 0 4.707966 6.228372 1.237030 12 6 0 5.478146 7.936517 2.169336 13 6 0 4.934104 7.260012 4.554920 14 6 0 3.530497 6.987235 5.059298 15 6 0 2.380852 8.044489 4.920575 16 6 0 1.044653 7.520225 4.566576 17 6 0 0.090945 8.347756 4.105468 18 6 0 0.283545 9.778276 4.193663 19 6 0 1.559008 10.217542 4.182542 20 6 0 2.589634 9.395838 4.384416 21 6 0 3.039708 7.615076 6.291401 22 6 0 2.290618 6.927847 7.363303 23 6 0 1.090216 5.482059 8.895660 24 6 0 1.333297 6.743641 9.357390 25 6 0 0.942629 7.293544 10.668641 26 6 0 0.246541 6.522478 11.606376 27 6 0 -0.113338 7.052189 12.832520 28 6 0 0.221000 8.374227 13.142790 29 6 0 0.916101 9.154783 12.215176 30 6 0 1.270851 8.614313 10.991140 31 6 0 -0.149445 8.927603 14.412430 32 1 0 4.413008 5.519298 0.476841 33 1 0 5.925061 8.892357 2.399114 34 1 0 0.837723 6.466660 4.694957 35 1 0 -0.579313 10.398520 4.430205 36 1 0 3.646789 8.420235 6.691238 37 1 0 0.580698 4.667192 9.387368 38 1 0 -0.020413 5.496251 11.383009 39 1 0 -0.652374 6.446766 13.551785 40 1 0 1.175054 10.179339 12.455926 41 1 0 1.809217 9.212560 10.267188 42 1 0 5.278848 8.256584 4.810863 43 1 0 5.595447 6.522463 5.016070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245940 0.000000 3 F 5.951860 5.292235 0.000000 4 O 2.845869 4.923666 4.201600 0.000000 5 H 3.744512 5.126783 4.313184 0.981536 0.000000 6 N 7.596807 7.041394 4.061747 4.797187 4.075665 7 N 5.585371 6.055031 4.040861 2.739862 1.910400 8 N 5.634126 6.204135 2.977316 2.938889 2.485855 9 N 2.562883 5.662705 5.325450 4.204160 5.167988 10 N 9.352161 11.780707 12.254189 11.749504 12.726777 11 C 6.837295 6.569688 4.512866 4.002324 3.132812 12 C 6.900955 6.794216 3.014787 4.231940 3.728407 13 C 4.671468 6.139843 2.757938 2.414676 2.476548 14 C 3.356371 4.910917 2.959341 1.379081 1.913828 15 C 3.719776 3.692168 2.415558 2.485976 2.958832 16 C 3.617620 2.337403 3.602869 2.807096 3.190173 17 C 4.739226 1.344653 3.988998 4.125378 4.396611 18 C 5.669227 2.401948 3.558809 5.043776 5.341408 19 C 5.855490 3.583281 2.339818 4.857270 5.126044 20 C 5.130159 4.058346 1.353599 3.791061 4.065826 21 C 2.869491 4.873915 3.238072 2.400695 3.214698 22 C 1.743800 5.046042 4.663073 2.909009 3.875531 23 C 1.714968 6.074452 7.058696 4.514534 5.441517 24 C 2.543188 6.206841 6.649997 4.946356 5.920684 25 C 3.989215 7.223533 7.696133 6.400993 7.377692 26 C 4.705695 8.068278 9.029594 7.372765 8.335964 27 C 6.079554 9.154249 10.069331 8.703411 9.673077 28 C 6.767523 9.479989 9.958043 9.170701 10.148294 29 C 6.299394 8.779636 8.772686 8.418676 9.386746 30 C 4.984026 7.641731 7.563666 7.035007 8.002548 31 C 8.197059 10.736545 11.212569 10.596771 11.574232 32 H 7.352428 6.861614 5.487226 4.584157 3.633283 33 H 7.406471 7.252839 2.737585 4.923440 4.573420 34 H 3.017622 2.587232 4.482403 2.439867 2.839497 35 H 6.319282 2.661154 4.490200 6.026307 6.368585 36 H 3.733831 5.619453 3.028737 3.327183 4.060482 37 H 2.444679 6.689691 8.095904 5.282433 6.154315 38 H 4.431511 8.051238 9.368445 7.234353 8.165408 39 H 6.775448 9.895423 11.082043 9.497838 10.454986 40 H 7.123141 9.273322 8.913056 9.030843 9.981011 41 H 4.918537 7.250821 6.642372 6.581317 7.521475 42 H 5.267474 6.497751 2.223919 3.351864 3.512632 43 H 4.666306 6.967002 3.798553 2.601280 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197791 6.630624 6.149570 0.000000 10 N 15.698819 14.237264 13.665014 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431814 12 C 1.321305 2.197955 1.339576 7.200839 14.602660 13 C 3.608948 2.433211 1.453655 4.892256 12.323714 14 C 4.483190 2.890336 2.442518 3.774900 11.368317 15 C 4.964557 3.795850 3.315032 3.604267 10.971818 16 C 5.587177 4.289729 4.231781 4.024580 11.128612 17 C 6.168131 5.235844 5.155989 4.838932 11.391316 18 C 6.431873 5.899137 5.522097 5.126784 11.274983 19 C 5.688339 5.399732 4.754697 5.073142 11.463733 20 C 4.802530 4.315970 3.553867 4.522289 11.463113 21 C 5.792966 4.353255 3.768779 2.409295 9.945579 22 C 7.090660 5.402204 5.044669 1.299105 8.870257 23 C 9.187262 7.247410 7.169115 2.303202 7.766191 24 C 9.310067 7.570345 7.251762 1.377653 6.860294 25 C 10.641121 8.983553 8.579175 2.458622 5.385850 26 C 11.817304 10.044948 9.752061 3.743090 4.826389 27 C 13.052227 11.344983 10.983853 4.878467 3.505831 28 C 13.232857 11.694426 11.182832 5.072184 2.591206 29 C 12.202506 10.805759 10.184537 4.219951 3.506280 30 C 10.875392 9.433795 8.845833 2.835799 4.827455 31 C 14.591872 13.099002 12.550746 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589193 16.196246 33 H 2.149191 3.226975 2.128950 7.345691 14.520849 34 H 5.902457 4.280870 4.497685 4.101678 11.203253 35 H 7.463915 6.980630 6.605413 5.586044 11.055732 36 H 6.046470 4.896412 4.044287 2.566760 9.704609 37 H 10.040480 8.017377 8.055470 3.346273 7.734409 38 H 11.857229 9.960711 9.809689 4.102906 5.626905 39 H 13.960139 12.182611 11.890693 5.843229 3.488311 40 H 12.521690 11.278947 10.552426 4.848550 3.489127 41 H 10.100615 8.806559 8.111332 2.457410 5.644116 42 H 3.934462 3.309119 2.068724 4.954283 12.123443 43 H 4.151327 2.778073 2.083241 5.079183 12.380182 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070877 3.611974 1.516218 0.000000 15 C 4.720407 4.144177 2.695960 1.568029 0.000000 16 C 5.116114 5.057264 3.898163 2.589647 1.478376 17 C 5.834090 5.739308 4.984113 3.819860 2.449499 18 C 6.396796 5.871444 5.300930 4.368287 2.816579 19 C 5.874134 4.961423 4.502991 3.884631 2.437680 20 C 4.942288 3.921696 3.176061 2.672463 1.468741 21 C 5.500245 4.800075 2.594257 1.467357 1.580396 22 C 6.622995 6.176977 3.871094 2.617110 2.687369 23 C 8.502924 8.397722 6.064537 4.789384 4.902356 24 C 8.808753 8.382771 6.024630 4.833282 4.740770 25 C 10.211153 9.655181 7.301409 6.185112 5.972660 26 C 11.292216 10.882413 8.499425 7.339250 7.181346 27 C 12.584873 12.072706 9.697346 8.585146 8.354910 28 C 12.902895 12.175627 9.859327 8.844171 8.507556 29 C 11.977555 11.100240 8.855169 7.920854 7.522596 30 C 10.613629 9.797192 7.528511 6.552872 6.197464 31 C 14.299351 13.510936 11.215785 10.236605 9.862941 32 H 1.080589 3.137197 4.464567 4.892094 5.500275 33 H 3.150964 1.079889 2.879938 4.054627 4.431485 34 H 5.195461 5.483864 4.174848 2.766726 2.218490 35 H 7.452638 6.918511 6.345356 5.378026 3.813725 36 H 5.973168 4.902596 2.750845 2.174911 2.208852 37 H 9.268206 9.315228 7.001958 5.728534 5.882086 38 H 11.217596 11.003673 8.618636 7.404142 7.350010 39 H 13.432578 13.013946 10.621379 9.482134 9.287140 40 H 12.407871 11.373689 9.223819 8.393316 7.924207 41 H 9.942429 8.981344 6.797600 5.919206 5.502493 42 H 4.148715 2.668300 1.085132 2.174787 2.907817 43 H 3.892975 3.180755 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743037 4.083672 3.662320 2.647692 22 C 3.118497 4.179497 4.711678 4.634069 3.879969 23 C 4.785099 5.670689 6.420045 6.697616 6.157699 24 C 4.861923 5.630214 6.080712 6.236825 5.774340 25 C 6.107126 6.701639 6.966608 7.141371 6.828159 26 C 7.154807 7.721364 8.096289 8.395795 8.118066 27 C 8.359775 8.825059 9.067465 9.361535 9.174378 28 C 8.657897 9.038297 9.058816 9.245222 9.130348 29 C 7.822365 8.191432 8.070536 8.128100 8.011219 30 C 6.520983 6.991117 6.966726 7.000742 6.782240 31 C 10.017356 10.326059 10.263251 10.451477 10.405906 32 H 5.663520 6.312475 7.000438 6.629558 5.798396 33 H 5.513530 6.102880 5.985980 4.898892 3.914076 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181819 1.088659 2.160210 3.324107 36 H 3.477832 4.397213 4.403812 3.725949 2.718604 37 H 5.620951 6.456383 7.292877 7.671616 7.171154 38 H 7.189896 7.817038 8.373460 8.753965 8.426116 39 H 9.206857 9.664327 9.977443 10.338844 10.161118 40 H 8.326449 8.617433 8.319894 8.282378 8.231901 41 H 5.995460 6.455009 6.287720 6.172157 5.937142 42 H 4.304685 5.236434 5.258283 4.251747 2.951547 43 H 4.680523 5.870301 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615457 2.219634 1.365238 0.000000 25 C 4.864294 3.588324 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975517 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484442 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331457 7.342474 9.050904 9.478808 10.911658 33 H 5.010649 6.458455 8.786977 8.609232 9.786005 34 H 2.952327 3.073055 4.321933 4.696871 6.031554 35 H 4.930408 5.374489 6.848300 6.425991 7.132690 36 H 1.084756 2.125581 4.475312 3.907886 4.939802 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932082 6.144225 5.894670 4.629254 3.402385 41 H 4.457909 3.726152 4.039145 2.673909 2.143539 42 H 2.759941 4.148496 6.475199 6.207035 7.351450 43 H 3.058116 4.073786 6.035790 6.087849 7.361715 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421107 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452467 1.433680 2.452534 3.717609 32 H 11.926121 13.247656 13.643674 12.776292 11.401875 33 H 11.074095 12.194443 12.175030 11.023322 9.775576 34 H 6.936881 8.213848 8.682457 7.986604 6.666478 35 H 8.197753 9.056156 8.980390 8.024271 7.046444 36 H 6.270705 7.329765 7.304839 6.205652 4.916493 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631931 9.740289 9.747651 8.640844 7.374811 43 H 8.487811 9.693695 9.917525 8.980675 7.666774 31 32 33 34 35 31 C 0.000000 32 H 15.054341 0.000000 33 H 13.461821 4.166409 0.000000 34 H 10.072737 5.610050 6.085713 0.000000 35 H 10.099168 8.022416 6.978591 4.187793 0.000000 36 H 8.618911 6.900816 4.882187 3.961369 5.185153 37 H 6.628382 9.737053 9.759607 5.032184 7.665977 38 H 4.579107 11.772861 11.295688 6.812351 8.525614 39 H 2.673611 14.052490 13.176708 8.981325 9.941073 40 H 2.673770 13.255144 11.196355 8.609903 8.218154 41 H 4.593537 10.782895 8.885341 6.287570 6.417317 42 H 11.050191 5.198669 2.576495 4.789661 6.249067 43 H 11.272979 4.796780 3.545913 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634061 2.243045 0.000000 39 H 8.333336 4.693583 2.450805 0.000000 40 H 6.514258 6.336645 4.950920 4.297964 0.000000 41 H 4.097789 4.789959 4.289936 4.949507 2.475359 42 H 2.495238 7.476681 8.882270 10.717209 8.887357 43 H 3.194526 6.906373 8.551544 10.578253 9.394897 41 42 43 41 H 0.000000 42 H 6.536339 0.000000 43 H 7.010450 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202187 0.0637652 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4149332484 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000007 0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2865. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1152 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1531. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2225 2132. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000999 0.000000074 -0.000000514 2 9 0.000000627 0.000001916 -0.000000468 3 9 0.000001275 -0.000000115 0.000000699 4 8 -0.000000447 0.000000009 -0.000000229 5 1 -0.000000381 0.000000070 -0.000000204 6 7 0.000000876 -0.000000124 0.000000460 7 7 0.000000073 -0.000000105 0.000000064 8 7 0.000000419 -0.000000394 0.000000368 9 7 -0.000000299 -0.000000247 -0.000000049 10 7 -0.000000618 -0.000000642 -0.000000224 11 6 0.000000352 0.000000053 0.000000164 12 6 0.000000906 -0.000000455 0.000000605 13 6 0.000000231 -0.000000658 0.000000385 14 6 0.000000026 -0.000000231 0.000000091 15 6 0.000000549 0.000000365 0.000000098 16 6 0.000000336 0.000000901 -0.000000180 17 6 0.000000720 0.000001360 -0.000000195 18 6 0.000001327 0.000001255 0.000000122 19 6 0.000001559 0.000000744 0.000000409 20 6 0.000001125 0.000000337 0.000000370 21 6 0.000000132 -0.000000258 0.000000189 22 6 -0.000000338 -0.000000129 -0.000000085 23 6 -0.000001139 0.000000070 -0.000000587 24 6 -0.000000729 -0.000000119 -0.000000278 25 6 -0.000000717 -0.000000212 -0.000000249 26 6 -0.000001158 -0.000000125 -0.000000545 27 6 -0.000001175 -0.000000269 -0.000000479 28 6 -0.000000686 -0.000000443 -0.000000197 29 6 -0.000000189 -0.000000463 0.000000048 30 6 -0.000000247 -0.000000464 0.000000022 31 6 -0.000000726 -0.000000371 0.000000158 32 1 0.000000198 0.000000326 -0.000000041 33 1 0.000001239 -0.000000647 0.000000853 34 1 -0.000000101 0.000000932 -0.000000427 35 1 0.000001516 0.000001590 0.000000096 36 1 0.000000371 -0.000000553 0.000000395 37 1 -0.000001572 0.000000159 -0.000000812 38 1 -0.000001557 0.000000026 -0.000000746 39 1 -0.000001528 -0.000000136 -0.000000656 40 1 0.000000148 -0.000000652 0.000000343 41 1 0.000000112 -0.000000497 0.000000252 42 1 0.000000601 -0.000000851 0.000000627 43 1 -0.000000112 -0.000001030 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001916 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000019 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 108 136 DE= -4.96D-11 DEPred=-5.49D-12 R= 9.02D+00 Trust test= 9.02D+00 RLast= 1.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00096 0.00230 0.00264 0.00436 0.00931 Eigenvalues --- 0.01187 0.01522 0.01556 0.01622 0.01829 Eigenvalues --- 0.01872 0.01962 0.02024 0.02053 0.02105 Eigenvalues --- 0.02123 0.02163 0.02171 0.02186 0.02217 Eigenvalues --- 0.02220 0.02235 0.02259 0.02324 0.02440 Eigenvalues --- 0.02477 0.02544 0.02589 0.02646 0.02837 Eigenvalues --- 0.03365 0.03608 0.04108 0.05386 0.05614 Eigenvalues --- 0.05763 0.05925 0.06611 0.06676 0.07561 Eigenvalues --- 0.07782 0.08677 0.09193 0.10408 0.12666 Eigenvalues --- 0.13288 0.14495 0.15676 0.15894 0.15966 Eigenvalues --- 0.15998 0.16007 0.16019 0.16047 0.16116 Eigenvalues --- 0.16691 0.17827 0.20004 0.20590 0.21363 Eigenvalues --- 0.22023 0.22422 0.22907 0.23118 0.24007 Eigenvalues --- 0.24128 0.24344 0.24514 0.24621 0.24993 Eigenvalues --- 0.25214 0.25897 0.26230 0.27398 0.28490 Eigenvalues --- 0.29469 0.29774 0.31041 0.31905 0.32389 Eigenvalues --- 0.33165 0.33905 0.34468 0.35043 0.35147 Eigenvalues --- 0.35327 0.35379 0.35421 0.35478 0.35541 Eigenvalues --- 0.35607 0.35684 0.35851 0.35970 0.36014 Eigenvalues --- 0.36077 0.36201 0.36698 0.40835 0.42363 Eigenvalues --- 0.42756 0.43962 0.44574 0.46048 0.46569 Eigenvalues --- 0.46898 0.48123 0.48377 0.49325 0.49894 Eigenvalues --- 0.51250 0.51567 0.52425 0.52798 0.53922 Eigenvalues --- 0.54883 0.56492 0.57217 0.59353 0.60730 Eigenvalues --- 0.64935 0.67618 1.39322 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-2.86693106D-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: 0.91156 0.08844 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 3.29530 0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 -0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 -0.00000 0.00000 0.00000 0.00000 2.54103 R4 2.55793 -0.00000 0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 -0.00000 -0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 -0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 -0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 -0.00000 -0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 -0.00000 -0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96314 0.00000 0.00000 0.00000 0.00000 2.96314 R22 2.77290 0.00000 -0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 0.00000 -0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 -0.00000 -0.00000 -0.00000 -0.00000 2.77552 R25 2.98651 0.00000 0.00000 0.00000 0.00000 2.98652 R26 2.54025 0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 0.00000 -0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 0.00000 -0.00000 0.00000 0.00000 2.05727 R31 2.51989 -0.00000 0.00000 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-0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-6.237024D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733257 5.276107 7.319207 2 9 0 -1.124126 7.878313 3.771839 3 9 0 3.834259 9.718500 3.961293 4 8 0 3.139163 5.677381 4.877615 5 1 0 3.376272 5.429701 3.957916 6 7 0 5.318359 7.406723 0.969484 7 7 0 4.494897 6.002088 2.518930 8 7 0 4.996973 7.113135 3.110068 9 7 0 2.017028 7.547519 8.471827 10 7 0 -0.448364 9.374287 15.437605 11 6 0 4.707960 6.228372 1.237027 12 6 0 5.478142 7.936517 2.169332 13 6 0 4.934105 7.260010 4.554918 14 6 0 3.530499 6.987234 5.059298 15 6 0 2.380855 8.044489 4.920577 16 6 0 1.044655 7.520226 4.566581 17 6 0 0.090946 8.347759 4.105475 18 6 0 0.283548 9.778278 4.193670 19 6 0 1.559012 10.217544 4.182546 20 6 0 2.589637 9.395838 4.384419 21 6 0 3.039713 7.615074 6.291402 22 6 0 2.290623 6.927845 7.363304 23 6 0 1.090224 5.482055 8.895663 24 6 0 1.333300 6.743640 9.357390 25 6 0 0.942630 7.293544 10.668640 26 6 0 0.246541 6.522478 11.606375 27 6 0 -0.113340 7.052189 12.832518 28 6 0 0.220994 8.374229 13.142787 29 6 0 0.916096 9.154785 12.215173 30 6 0 1.270849 8.614313 10.991138 31 6 0 -0.149453 8.927606 14.412425 32 1 0 4.413002 5.519299 0.476837 33 1 0 5.925056 8.892357 2.399111 34 1 0 0.837724 6.466661 4.694962 35 1 0 -0.579309 10.398523 4.430213 36 1 0 3.646795 8.420231 6.691238 37 1 0 0.580708 4.667189 9.387372 38 1 0 -0.020411 5.496250 11.383009 39 1 0 -0.652377 6.446767 13.551783 40 1 0 1.175047 10.179341 12.455922 41 1 0 1.809215 9.212560 10.267186 42 1 0 5.278851 8.256581 4.810860 43 1 0 5.595448 6.522459 5.016065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245945 0.000000 3 F 5.951861 5.292236 0.000000 4 O 2.845869 4.923665 4.201600 0.000000 5 H 3.744513 5.126784 4.313185 0.981536 0.000000 6 N 7.596806 7.041392 4.061746 4.797187 4.075665 7 N 5.585371 6.055033 4.040863 2.739862 1.910400 8 N 5.634125 6.204135 2.977316 2.938889 2.485854 9 N 2.562883 5.662699 5.325449 4.204161 5.167988 10 N 9.352161 11.780691 12.254186 11.749505 12.726778 11 C 6.837294 6.569689 4.512867 4.002324 3.132811 12 C 6.900953 6.794215 3.014786 4.231939 3.728407 13 C 4.671466 6.139843 2.757938 2.414676 2.476547 14 C 3.356371 4.910917 2.959341 1.379081 1.913828 15 C 3.719778 3.692168 2.415558 2.485976 2.958833 16 C 3.617623 2.337403 3.602870 2.807096 3.190174 17 C 4.739231 1.344653 3.988998 4.125378 4.396613 18 C 5.669231 2.401948 3.558809 5.043776 5.341409 19 C 5.855493 3.583282 2.339818 4.857270 5.126045 20 C 5.130161 4.058346 1.353599 3.791061 4.065827 21 C 2.869491 4.873915 3.238072 2.400695 3.214699 22 C 1.743800 5.046040 4.663073 2.909009 3.875531 23 C 1.714968 6.074452 7.058696 4.514534 5.441517 24 C 2.543188 6.206836 6.649996 4.946356 5.920684 25 C 3.989215 7.223524 7.696131 6.400993 7.377693 26 C 4.705695 8.068269 9.029593 7.372765 8.335965 27 C 6.079554 9.154238 10.069329 8.703411 9.673078 28 C 6.767523 9.479976 9.958041 9.170702 10.148295 29 C 6.299394 8.779622 8.772684 8.418677 9.386747 30 C 4.984026 7.641719 7.563664 7.035007 8.002548 31 C 8.197059 10.736530 11.212566 10.596772 11.574232 32 H 7.352428 6.861616 5.487227 4.584157 3.633282 33 H 7.406470 7.252837 2.737583 4.923439 4.573419 34 H 3.017625 2.587232 4.482404 2.439867 2.839499 35 H 6.319287 2.661154 4.490200 6.026307 6.368586 36 H 3.733831 5.619453 3.028736 3.327183 4.060482 37 H 2.444679 6.689692 8.095904 5.282433 6.154315 38 H 4.431512 8.051230 9.368444 7.234354 8.165408 39 H 6.775448 9.895412 11.082041 9.497838 10.454986 40 H 7.123141 9.273307 8.913053 9.030844 9.981012 41 H 4.918537 7.250810 6.642369 6.581317 7.521475 42 H 5.267473 6.497751 2.223919 3.351864 3.512631 43 H 4.666303 6.967002 3.798553 2.601280 2.690454 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197790 6.630625 6.149571 0.000000 10 N 15.698819 14.237265 13.665016 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431814 12 C 1.321305 2.197955 1.339576 7.200838 14.602661 13 C 3.608948 2.433211 1.453655 4.892257 12.323718 14 C 4.483190 2.890336 2.442518 3.774901 11.368317 15 C 4.964556 3.795851 3.315032 3.604265 10.971814 16 C 5.587176 4.289731 4.231781 4.024575 11.128603 17 C 6.168130 5.235845 5.155989 4.838926 11.391303 18 C 6.431871 5.899138 5.522097 5.126780 11.274971 19 C 5.688337 5.399733 4.754696 5.073139 11.463725 20 C 4.802529 4.315971 3.553867 4.522286 11.463108 21 C 5.792965 4.353255 3.768779 2.409295 9.945579 22 C 7.090659 5.402205 5.044669 1.299105 8.870257 23 C 9.187262 7.247410 7.169115 2.303202 7.766191 24 C 9.310067 7.570346 7.251762 1.377653 6.860295 25 C 10.641120 8.983554 8.579176 2.458622 5.385850 26 C 11.817304 10.044948 9.752061 3.743090 4.826389 27 C 13.052227 11.344984 10.983854 4.878467 3.505832 28 C 13.232856 11.694428 11.182834 5.072184 2.591206 29 C 12.202506 10.805760 10.184538 4.219951 3.506280 30 C 10.875392 9.433796 8.845834 2.835799 4.827455 31 C 14.591872 13.099003 12.550748 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589193 16.196246 33 H 2.149191 3.226975 2.128950 7.345690 14.520849 34 H 5.902457 4.280872 4.497685 4.101673 11.203244 35 H 7.463913 6.980631 6.605412 5.586039 11.055717 36 H 6.046469 4.896412 4.044287 2.566762 9.704611 37 H 10.040479 8.017377 8.055470 3.346273 7.734409 38 H 11.857228 9.960712 9.809689 4.102906 5.626906 39 H 13.960138 12.182612 11.890694 5.843229 3.488311 40 H 12.521689 11.278948 10.552427 4.848550 3.489127 41 H 10.100614 8.806560 8.111333 2.457410 5.644116 42 H 3.934462 3.309119 2.068724 4.954285 12.123446 43 H 4.151327 2.778072 2.083241 5.079186 12.380189 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070877 3.611973 1.516218 0.000000 15 C 4.720407 4.144176 2.695960 1.568029 0.000000 16 C 5.116114 5.057263 3.898163 2.589647 1.478376 17 C 5.834090 5.739306 4.984113 3.819860 2.449499 18 C 6.396796 5.871442 5.300930 4.368287 2.816579 19 C 5.874134 4.961420 4.502990 3.884631 2.437680 20 C 4.942288 3.921694 3.176061 2.672463 1.468741 21 C 5.500245 4.800075 2.594257 1.467357 1.580396 22 C 6.622995 6.176977 3.871094 2.617110 2.687369 23 C 8.502924 8.397721 6.064537 4.789384 4.902356 24 C 8.808753 8.382770 6.024631 4.833283 4.740769 25 C 10.211152 9.655181 7.301411 6.185112 5.972657 26 C 11.292216 10.882413 8.499427 7.339250 7.181344 27 C 12.584873 12.072706 9.697348 8.585146 8.354907 28 C 12.902895 12.175627 9.859330 8.844172 8.507553 29 C 11.977555 11.100241 8.855172 7.920854 7.522592 30 C 10.613629 9.797192 7.528513 6.552872 6.197460 31 C 14.299352 13.510936 11.215788 10.236605 9.862937 32 H 1.080589 3.137197 4.464567 4.892094 5.500276 33 H 3.150964 1.079889 2.879938 4.054626 4.431482 34 H 5.195462 5.483864 4.174848 2.766726 2.218490 35 H 7.452638 6.918508 6.345356 5.378026 3.813725 36 H 5.973168 4.902595 2.750845 2.174911 2.208852 37 H 9.268205 9.315227 7.001957 5.728534 5.882086 38 H 11.217596 11.003673 8.618637 7.404142 7.350008 39 H 13.432578 13.013946 10.621381 9.482134 9.287138 40 H 12.407870 11.373690 9.223822 8.393316 7.924203 41 H 9.942428 8.981344 6.797603 5.919206 5.502489 42 H 4.148715 2.668301 1.085132 2.174787 2.907817 43 H 3.892975 3.180756 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743037 4.083672 3.662321 2.647692 22 C 3.118496 4.179496 4.711677 4.634069 3.879969 23 C 4.785098 5.670689 6.420046 6.697617 6.157699 24 C 4.861919 5.630210 6.080709 6.236823 5.774339 25 C 6.107121 6.701632 6.966601 7.141366 6.828156 26 C 7.154801 7.721357 8.096283 8.395791 8.118063 27 C 8.359768 8.825051 9.067457 9.361530 9.174375 28 C 8.657889 9.038287 9.058806 9.245216 9.130343 29 C 7.822357 8.191421 8.070525 8.128092 8.011214 30 C 6.520975 6.991107 6.966717 7.000736 6.782235 31 C 10.017348 10.326047 10.263240 10.451469 10.405901 32 H 5.663521 6.312476 7.000438 6.629558 5.798397 33 H 5.513528 6.102876 5.985976 4.898888 3.914072 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477831 4.397213 4.403813 3.725950 2.718604 37 H 5.620952 6.456384 7.292879 7.671618 7.171155 38 H 7.189891 7.817033 8.373455 8.753962 8.426114 39 H 9.206850 9.664318 9.977435 10.338839 10.161114 40 H 8.326440 8.617421 8.319882 8.282369 8.231896 41 H 5.995452 6.455000 6.287710 6.172150 5.937138 42 H 4.304684 5.236434 5.258283 4.251747 2.951547 43 H 4.680523 5.870301 6.284343 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365238 0.000000 25 C 4.864294 3.588323 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975517 4.405987 3.776835 2.419854 28 C 7.447346 6.306965 5.211362 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331457 7.342474 9.050904 9.478807 10.911657 33 H 5.010647 6.458454 8.786976 8.609231 9.786005 34 H 2.952326 3.073053 4.321931 4.696866 6.031548 35 H 4.930408 5.374490 6.848301 6.425988 7.132683 36 H 1.084756 2.125581 4.475312 3.907887 4.939804 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064266 4.650159 3.401998 40 H 6.932082 6.144225 5.894670 4.629254 3.402385 41 H 4.457909 3.726152 4.039145 2.673909 2.143539 42 H 2.759941 4.148496 6.475199 6.207036 7.351451 43 H 3.058116 4.073787 6.035790 6.087851 7.361718 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717610 32 H 11.926121 13.247655 13.643673 12.776291 11.401875 33 H 11.074094 12.194443 12.175030 11.023322 9.775575 34 H 6.936875 8.213841 8.682449 7.986596 6.666471 35 H 8.197746 9.056147 8.980378 8.024258 7.046433 36 H 6.270707 7.329766 7.304841 6.205654 4.916495 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631933 9.740291 9.747654 8.640847 7.374814 43 H 8.487814 9.693700 9.917531 8.980681 7.666779 31 32 33 34 35 31 C 0.000000 32 H 15.054340 0.000000 33 H 13.461821 4.166409 0.000000 34 H 10.072728 5.610052 6.085711 0.000000 35 H 10.099155 8.022417 6.978587 4.187793 0.000000 36 H 8.618913 6.900816 4.882185 3.961368 5.185154 37 H 6.628382 9.737052 9.759606 5.032183 7.665980 38 H 4.579107 11.772861 11.295687 6.812346 8.525609 39 H 2.673611 14.052490 13.176708 8.981318 9.941064 40 H 2.673770 13.255143 11.196355 8.609894 8.218139 41 H 4.593537 10.782894 8.885341 6.287562 6.417306 42 H 11.050195 5.198669 2.576495 4.789661 6.249067 43 H 11.272986 4.796780 3.545914 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634062 2.243046 0.000000 39 H 8.333338 4.693583 2.450805 0.000000 40 H 6.514260 6.336645 4.950920 4.297965 0.000000 41 H 4.097791 4.789959 4.289936 4.949507 2.475359 42 H 2.495237 7.476680 8.882271 10.717212 8.887361 43 H 3.194526 6.906372 8.551547 10.578258 9.394903 41 42 43 41 H 0.000000 42 H 6.536341 0.000000 43 H 7.010455 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202189 0.0637652 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4150741539 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000005 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1265. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3426 1148. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2651. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2333 1819. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 A.U. after 2 cycles NFock= 2 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 -0.000001035 0.000000094 -0.000000519 2 9 0.000000684 0.000001938 -0.000000467 3 9 0.000001244 -0.000000144 0.000000700 4 8 -0.000000441 -0.000000011 -0.000000213 5 1 -0.000000394 0.000000070 -0.000000215 6 7 0.000000920 -0.000000149 0.000000461 7 7 0.000000051 -0.000000055 0.000000087 8 7 0.000000398 -0.000000429 0.000000358 9 7 -0.000000213 -0.000000263 -0.000000002 10 7 -0.000000615 -0.000000588 -0.000000081 11 6 0.000000371 0.000000043 0.000000154 12 6 0.000000884 -0.000000430 0.000000614 13 6 0.000000248 -0.000000650 0.000000351 14 6 0.000000058 -0.000000236 0.000000104 15 6 0.000000556 0.000000386 0.000000151 16 6 0.000000320 0.000000891 -0.000000193 17 6 0.000000646 0.000001325 -0.000000226 18 6 0.000001339 0.000001310 0.000000089 19 6 0.000001526 0.000000679 0.000000422 20 6 0.000001198 0.000000385 0.000000383 21 6 0.000000115 -0.000000219 0.000000158 22 6 -0.000000359 -0.000000124 -0.000000102 23 6 -0.000001181 0.000000065 -0.000000576 24 6 -0.000000737 -0.000000138 -0.000000303 25 6 -0.000000728 -0.000000224 -0.000000252 26 6 -0.000001182 -0.000000115 -0.000000527 27 6 -0.000001170 -0.000000253 -0.000000471 28 6 -0.000000665 -0.000000419 -0.000000181 29 6 -0.000000192 -0.000000490 0.000000074 30 6 -0.000000250 -0.000000433 0.000000047 31 6 -0.000000706 -0.000000474 -0.000000064 32 1 0.000000204 0.000000315 -0.000000037 33 1 0.000001251 -0.000000648 0.000000853 34 1 -0.000000097 0.000000920 -0.000000429 35 1 0.000001509 0.000001580 0.000000100 36 1 0.000000368 -0.000000556 0.000000400 37 1 -0.000001575 0.000000170 -0.000000815 38 1 -0.000001563 0.000000030 -0.000000748 39 1 -0.000001520 -0.000000132 -0.000000662 40 1 0.000000156 -0.000000660 0.000000345 41 1 0.000000108 -0.000000496 0.000000255 42 1 0.000000602 -0.000000851 0.000000628 43 1 -0.000000132 -0.000001014 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001938 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000030 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 108 137 Trust test= 0.00D+00 RLast= 1.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00107 0.00216 0.00233 0.00439 0.00930 Eigenvalues --- 0.01187 0.01528 0.01555 0.01621 0.01829 Eigenvalues --- 0.01872 0.01961 0.02024 0.02054 0.02106 Eigenvalues --- 0.02123 0.02162 0.02171 0.02186 0.02217 Eigenvalues --- 0.02220 0.02235 0.02259 0.02324 0.02439 Eigenvalues --- 0.02477 0.02544 0.02589 0.02646 0.02836 Eigenvalues --- 0.03351 0.03637 0.04115 0.05391 0.05612 Eigenvalues --- 0.05777 0.05924 0.06610 0.06677 0.07563 Eigenvalues --- 0.07787 0.08679 0.09193 0.10410 0.12656 Eigenvalues --- 0.13293 0.14509 0.15681 0.15895 0.15968 Eigenvalues --- 0.15998 0.16007 0.16019 0.16048 0.16116 Eigenvalues --- 0.16701 0.17841 0.20004 0.20609 0.21367 Eigenvalues --- 0.22024 0.22453 0.22907 0.23127 0.24007 Eigenvalues --- 0.24125 0.24341 0.24509 0.24622 0.24994 Eigenvalues --- 0.25218 0.25897 0.26230 0.27417 0.28487 Eigenvalues --- 0.29480 0.29775 0.31051 0.31908 0.32397 Eigenvalues --- 0.33165 0.33908 0.34468 0.35043 0.35147 Eigenvalues --- 0.35326 0.35379 0.35422 0.35479 0.35541 Eigenvalues --- 0.35607 0.35683 0.35856 0.35970 0.36014 Eigenvalues --- 0.36086 0.36202 0.36698 0.40835 0.42363 Eigenvalues --- 0.42756 0.43970 0.44594 0.46048 0.46571 Eigenvalues --- 0.46898 0.48123 0.48377 0.49325 0.49903 Eigenvalues --- 0.51257 0.51574 0.52434 0.52798 0.53914 Eigenvalues --- 0.54877 0.56482 0.57220 0.59363 0.60732 Eigenvalues --- 0.64936 0.67618 1.39449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-2.13777883D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.07490246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004180 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 -0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 -0.00000 0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 -0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 0.00000 0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 -0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 -0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 -0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 -0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 -0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96314 -0.00000 0.00000 0.00000 0.00000 2.96315 R22 2.77290 -0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 -0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98652 0.00000 0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 0.00000 0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 0.00000 0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 -0.00000 0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 -0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 0.00000 0.00000 2.70926 R45 2.61590 -0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 -0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 -0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79617 0.00000 0.00000 0.00000 0.00000 1.79617 A5 1.90787 0.00000 0.00000 -0.00000 -0.00000 1.90787 A6 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 -0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 -0.00000 0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88966 -0.00000 0.00000 -0.00000 -0.00000 1.88966 A17 1.90191 -0.00000 0.00000 0.00000 0.00000 1.90191 A18 1.96153 -0.00000 0.00000 0.00000 0.00000 1.96153 A19 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A20 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A21 1.97114 0.00000 0.00000 0.00000 0.00000 1.97115 A22 2.00502 -0.00000 0.00000 -0.00000 -0.00000 2.00502 A23 2.00656 0.00000 0.00000 -0.00000 -0.00000 2.00656 A24 2.12703 -0.00000 0.00000 0.00000 0.00000 2.12703 A25 2.10828 -0.00000 0.00000 0.00000 0.00000 2.10828 A26 2.03169 -0.00000 0.00000 -0.00000 -0.00000 2.03169 A27 2.15129 0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94695 -0.00000 0.00000 -0.00000 -0.00000 1.94695 A29 2.08076 0.00000 0.00000 0.00000 0.00000 2.08076 A30 2.10293 0.00000 0.00000 -0.00000 -0.00000 2.10293 A31 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A32 2.08294 -0.00000 0.00000 0.00000 0.00000 2.08294 A33 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10749 0.00000 0.00000 0.00000 0.00000 2.10749 A35 2.07241 0.00000 0.00000 -0.00000 -0.00000 2.07240 A36 2.08697 -0.00000 0.00000 0.00000 0.00000 2.08697 A37 2.03479 -0.00000 0.00000 -0.00000 -0.00000 2.03479 A38 2.06154 -0.00000 0.00000 -0.00000 -0.00000 2.06153 A39 2.17201 0.00000 0.00000 0.00000 0.00000 2.17201 A40 2.12803 0.00000 0.00000 0.00000 0.00000 2.12803 A41 2.05346 -0.00000 0.00000 -0.00000 -0.00000 2.05346 A42 2.11350 0.00000 0.00000 0.00000 0.00000 2.11350 A43 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A44 2.18929 0.00000 0.00000 -0.00000 -0.00000 2.18929 A45 2.02629 -0.00000 0.00000 -0.00000 -0.00000 2.02629 A46 2.14644 0.00000 0.00000 0.00000 0.00000 2.14644 A47 1.92981 0.00000 0.00000 0.00000 0.00000 1.92981 A48 1.94080 -0.00000 0.00000 -0.00000 -0.00000 1.94080 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19489 0.00000 0.00000 0.00000 0.00000 2.19489 A51 2.09906 -0.00000 0.00000 -0.00000 -0.00000 2.09906 A52 1.93382 0.00000 0.00000 -0.00000 -0.00000 1.93382 A53 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A54 2.24915 -0.00000 0.00000 0.00000 0.00000 2.24915 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07772 -0.00000 0.00000 -0.00000 -0.00000 2.07772 A57 2.21202 0.00000 0.00000 -0.00000 -0.00000 2.21202 A58 2.12018 0.00000 0.00000 -0.00000 -0.00000 2.12018 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07434 0.00000 0.00000 0.00000 0.00000 2.07434 A61 2.10873 0.00000 0.00000 -0.00000 -0.00000 2.10873 A62 2.10157 0.00000 0.00000 -0.00000 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2.45032 0.00000 0.00000 -0.00000 -0.00000 2.45032 D42 -0.07523 0.00000 0.00000 -0.00000 -0.00000 -0.07523 D43 0.10053 0.00000 0.00000 0.00001 0.00001 0.10053 D44 2.67384 -0.00000 0.00000 -0.00000 -0.00000 2.67384 D45 -2.36174 0.00000 0.00000 0.00001 0.00001 -2.36174 D46 0.21157 -0.00000 0.00000 -0.00000 -0.00000 0.21157 D47 -2.85263 0.00000 0.00000 0.00000 0.00000 -2.85263 D48 0.30341 -0.00000 0.00000 0.00000 0.00000 0.30341 D49 -0.25728 0.00000 0.00000 0.00000 0.00000 -0.25728 D50 2.89876 -0.00000 0.00000 -0.00000 -0.00000 2.89876 D51 2.32185 0.00000 0.00000 0.00000 0.00000 2.32186 D52 -0.80530 0.00000 0.00000 0.00000 0.00000 -0.80529 D53 0.03046 -0.00000 0.00000 -0.00000 -0.00000 0.03046 D54 3.04216 -0.00000 0.00000 -0.00000 -0.00000 3.04216 D55 -2.52106 0.00000 0.00000 0.00000 0.00000 -2.52106 D56 0.49064 -0.00000 0.00000 0.00000 0.00000 0.49065 D57 1.19109 -0.00000 0.00000 -0.00000 -0.00000 1.19109 D58 -2.08039 -0.00000 0.00000 -0.00000 -0.00000 -2.08040 D59 -0.21495 -0.00000 0.00000 -0.00000 -0.00000 -0.21495 D60 -2.56676 -0.00000 0.00000 -0.00000 -0.00000 -2.56676 D61 2.31334 -0.00000 0.00000 0.00000 0.00000 2.31334 D62 -0.03847 -0.00000 0.00000 0.00000 0.00000 -0.03847 D63 3.13312 -0.00000 0.00000 -0.00000 -0.00000 3.13311 D64 -0.20402 -0.00000 0.00000 -0.00000 -0.00000 -0.20402 D65 -0.02306 0.00000 0.00000 0.00000 0.00000 -0.02306 D66 2.92299 0.00000 0.00000 0.00000 0.00000 2.92299 D67 -2.84909 0.00000 0.00000 0.00000 0.00000 -2.84909 D68 0.46852 0.00000 0.00000 0.00000 0.00000 0.46852 D69 0.48412 -0.00000 0.00000 -0.00000 -0.00000 0.48412 D70 -2.48146 -0.00000 0.00000 0.00000 0.00000 -2.48146 D71 -0.25695 0.00000 0.00000 0.00000 0.00000 -0.25695 D72 2.69625 -0.00000 0.00000 0.00000 0.00000 2.69625 D73 2.76717 -0.00000 0.00000 -0.00000 -0.00000 2.76717 D74 -0.24004 -0.00000 0.00000 -0.00000 -0.00000 -0.24004 D75 -0.09100 -0.00000 0.00000 -0.00004 -0.00004 -0.09104 D76 3.02348 -0.00000 0.00000 -0.00004 -0.00004 3.02344 D77 1.24802 -0.00000 0.00000 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0.00000 0.00015 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D100 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D104 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 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 0.000173 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.179624D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733190 5.276134 7.319186 2 9 0 -1.124125 7.878275 3.771760 3 9 0 3.834240 9.718505 3.961285 4 8 0 3.139163 5.677388 4.877625 5 1 0 3.376280 5.429704 3.957929 6 7 0 5.318404 7.406718 0.969511 7 7 0 4.494918 6.002093 2.518953 8 7 0 4.996985 7.113144 3.110092 9 7 0 2.017008 7.547529 8.471828 10 7 0 -0.448272 9.374257 15.437655 11 6 0 4.708001 6.228369 1.237052 12 6 0 5.478168 7.936520 2.169358 13 6 0 4.934096 7.260028 4.554939 14 6 0 3.530486 6.987245 5.059303 15 6 0 2.380834 8.044490 4.920560 16 6 0 1.044644 7.520213 4.566544 17 6 0 0.090937 8.347734 4.105414 18 6 0 0.283525 9.778256 4.193602 19 6 0 1.558985 10.217532 4.182498 20 6 0 2.589614 9.395837 4.384394 21 6 0 3.039677 7.615091 6.291395 22 6 0 2.290585 6.927861 7.363296 23 6 0 1.090169 5.482078 8.895647 24 6 0 1.333273 6.743652 9.357387 25 6 0 0.942624 7.293548 10.668647 26 6 0 0.246527 6.522485 11.606377 27 6 0 -0.113330 7.052188 12.832531 28 6 0 0.221037 8.374215 13.142815 29 6 0 0.916147 9.154769 12.215205 30 6 0 1.270876 8.614306 10.991159 31 6 0 -0.149384 8.927583 14.412465 32 1 0 4.413054 5.519290 0.476863 33 1 0 5.925079 8.892361 2.399137 34 1 0 0.837720 6.466647 4.694928 35 1 0 -0.579342 10.398495 4.430125 36 1 0 3.646748 8.420256 6.691234 37 1 0 0.580642 4.667215 9.387351 38 1 0 -0.020450 5.496266 11.383000 39 1 0 -0.652373 6.446768 13.551794 40 1 0 1.175123 10.179316 12.455966 41 1 0 1.809248 9.212550 10.267210 42 1 0 5.278831 8.256604 4.810879 43 1 0 5.595438 6.522486 5.016101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245915 0.000000 3 F 5.951854 5.292234 0.000000 4 O 2.845872 4.923664 4.201599 0.000000 5 H 3.744513 5.126774 4.313183 0.981536 0.000000 6 N 7.596810 7.041388 4.061750 4.797190 4.075668 7 N 5.585373 6.055017 4.040858 2.739861 1.910401 8 N 5.634132 6.204129 2.977316 2.938890 2.485857 9 N 2.562883 5.662751 5.325454 4.204159 5.167986 10 N 9.352161 11.780826 12.254203 11.749500 12.726775 11 C 6.837296 6.569675 4.512866 4.002325 3.132814 12 C 6.900960 6.794215 3.014792 4.231942 3.728411 13 C 4.671477 6.139841 2.757937 2.414676 2.476550 14 C 3.356374 4.910917 2.959339 1.379081 1.913828 15 C 3.719764 3.692168 2.415558 2.485976 2.958830 16 C 3.617600 2.337402 3.602869 2.807096 3.190167 17 C 4.739204 1.344653 3.988997 4.125377 4.396604 18 C 5.669207 2.401948 3.558808 5.043776 5.341403 19 C 5.855473 3.583281 2.339818 4.857270 5.126040 20 C 5.130148 4.058345 1.353599 3.791061 4.065824 21 C 2.869491 4.873918 3.238069 2.400695 3.214698 22 C 1.743800 5.046054 4.663072 2.909008 3.875530 23 C 1.714968 6.074462 7.058694 4.514534 5.441517 24 C 2.543188 6.206883 6.650000 4.946355 5.920683 25 C 3.989215 7.223601 7.696139 6.400991 7.377691 26 C 4.705695 8.068339 9.029599 7.372763 8.335963 27 C 6.079554 9.154328 10.069338 8.703408 9.673076 28 C 6.767523 9.480090 9.958054 9.170698 10.148292 29 C 6.299394 8.779744 8.772699 8.418673 9.386744 30 C 4.984025 7.641825 7.563677 7.035004 8.002546 31 C 8.197059 10.736656 11.212582 10.596768 11.574230 32 H 7.352427 6.861597 5.487224 4.584158 3.633283 33 H 7.406478 7.252844 2.737596 4.923442 4.573424 34 H 3.017602 2.587232 4.482403 2.439866 2.839491 35 H 6.319261 2.661154 4.490200 6.026307 6.368579 36 H 3.733836 5.619458 3.028734 3.327183 4.060482 37 H 2.444679 6.689695 8.095902 5.282434 6.154316 38 H 4.431511 8.051276 9.368446 7.234353 8.165408 39 H 6.775448 9.895496 11.082049 9.497836 10.454985 40 H 7.123141 9.273444 8.913072 9.030839 9.981009 41 H 4.918537 7.250920 6.642385 6.581313 7.521472 42 H 5.267483 6.497750 2.223917 3.351864 3.512633 43 H 4.666322 6.966999 3.798551 2.601280 2.690458 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197792 6.630620 6.149566 0.000000 10 N 15.698820 14.237257 13.665002 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431815 12 C 1.321305 2.197955 1.339577 7.200838 14.602654 13 C 3.608948 2.433212 1.453655 4.892246 12.323691 14 C 4.483192 2.890334 2.442518 3.774899 11.368313 15 C 4.964560 3.795846 3.315033 3.604281 10.971846 16 C 5.587177 4.289721 4.231779 4.024609 11.128672 17 C 6.168128 5.235832 5.155985 4.838972 11.391408 18 C 6.431871 5.899126 5.522094 5.126824 11.275082 19 C 5.688339 5.399723 4.754694 5.073169 11.463801 20 C 4.802532 4.315965 3.553866 4.522304 11.463150 21 C 5.792967 4.353253 3.768779 2.409295 9.945578 22 C 7.090662 5.402203 5.044668 1.299105 8.870257 23 C 9.187265 7.247410 7.169117 2.303203 7.766191 24 C 9.310069 7.570343 7.251759 1.377653 6.860295 25 C 10.641123 8.983549 8.579169 2.458622 5.385850 26 C 11.817306 10.044945 9.752056 3.743090 4.826390 27 C 13.052229 11.344979 10.983846 4.878467 3.505832 28 C 13.232858 11.694420 11.182822 5.072184 2.591206 29 C 12.202507 10.805751 10.184525 4.219951 3.506280 30 C 10.875393 9.433789 8.845823 2.835799 4.827455 31 C 14.591873 13.098995 12.550735 6.472170 1.157526 32 H 2.150522 2.099984 3.132929 8.589194 16.196252 33 H 2.149191 3.226975 2.128950 7.345691 14.520840 34 H 5.902457 4.280861 4.497682 4.101707 11.203310 35 H 7.463912 6.980619 6.605409 5.586090 11.055856 36 H 6.046471 4.896410 4.044287 2.566752 9.704596 37 H 10.040483 8.017378 8.055473 3.346273 7.734409 38 H 11.857232 9.960710 9.809687 4.102906 5.626906 39 H 13.960141 12.182607 11.890687 5.843229 3.488312 40 H 12.521690 11.278939 10.552412 4.848549 3.489126 41 H 10.100615 8.806552 8.111320 2.457409 5.644116 42 H 3.934461 3.309119 2.068723 4.954273 12.123416 43 H 4.151326 2.778075 2.083241 5.079165 12.380138 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070877 3.611976 1.516218 0.000000 15 C 4.720406 4.144182 2.695961 1.568029 0.000000 16 C 5.116108 5.057266 3.898162 2.589647 1.478376 17 C 5.834080 5.739309 4.984111 3.819860 2.449500 18 C 6.396787 5.871445 5.300929 4.368288 2.816580 19 C 5.874128 4.961426 4.502990 3.884630 2.437680 20 C 4.942285 3.921701 3.176061 2.672463 1.468741 21 C 5.500245 4.800078 2.594258 1.467357 1.580395 22 C 6.622995 6.176979 3.871092 2.617110 2.687371 23 C 8.502925 8.397725 6.064538 4.789385 4.902356 24 C 8.808754 8.382771 6.024623 4.833281 4.740780 25 C 10.211153 9.655179 7.301397 6.185110 5.972676 26 C 11.292217 10.882412 8.499415 7.339249 7.181359 27 C 12.584874 12.072703 9.697332 8.585144 8.354928 28 C 12.902895 12.175622 9.859308 8.844168 8.507580 29 C 11.977555 11.100235 8.855147 7.920850 7.522624 30 C 10.613630 9.797187 7.528491 6.552868 6.197489 31 C 14.299352 13.510930 11.215763 10.236601 9.862968 32 H 1.080589 3.137197 4.464567 4.892093 5.500272 33 H 3.150964 1.079889 2.879938 4.054631 4.431493 34 H 5.195456 5.483866 4.174847 2.766727 2.218490 35 H 7.452628 6.918512 6.345356 5.378027 3.813726 36 H 5.973168 4.902598 2.750845 2.174911 2.208852 37 H 9.268208 9.315232 7.001960 5.728536 5.882083 38 H 11.217597 11.003674 8.618631 7.404141 7.350017 39 H 13.432579 13.013944 10.621367 9.482132 9.287156 40 H 12.407870 11.373682 9.223792 8.393312 7.924239 41 H 9.942428 8.981339 6.797578 5.919202 5.502522 42 H 4.148714 2.668300 1.085132 2.174787 2.907818 43 H 3.892976 3.180753 1.092709 2.117049 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772645 2.378497 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638991 3.743040 4.083675 3.662321 2.647691 22 C 3.118505 4.179508 4.711688 4.634074 3.879971 23 C 4.785103 5.670695 6.420051 6.697618 6.157698 24 C 4.861947 5.630248 6.080745 6.236846 5.774351 25 C 6.107163 6.701694 6.966663 7.141407 6.828179 26 C 7.154838 7.721411 8.096336 8.395826 8.118082 27 C 8.359815 8.825120 9.067527 9.361576 9.174400 28 C 8.657949 9.038377 9.058899 9.245280 9.130378 29 C 7.822423 8.191519 8.070630 8.128166 8.011255 30 C 6.521035 6.991194 6.966809 7.000800 6.782271 31 C 10.017413 10.326146 10.263344 10.451542 10.405940 32 H 5.663512 6.312462 7.000425 6.629549 5.798392 33 H 5.513537 6.102886 5.985988 4.898902 3.914086 34 H 1.081342 2.108008 3.394880 3.853821 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324108 36 H 3.477834 4.397217 4.403817 3.725951 2.718603 37 H 5.620951 6.456384 7.292877 7.671614 7.171152 38 H 7.189914 7.817067 8.373487 8.753981 8.426124 39 H 9.206893 9.664382 9.977499 10.338881 10.161137 40 H 8.326514 8.617533 8.320003 8.282456 8.231944 41 H 5.995517 6.455094 6.287812 6.172223 5.937179 42 H 4.304685 5.236433 5.258283 4.251747 2.951547 43 H 4.680522 5.870299 6.284343 5.535450 4.205969 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615456 2.219634 1.365237 0.000000 25 C 4.864293 3.588324 2.539039 1.474583 0.000000 26 C 6.102828 4.727181 3.023613 2.507566 1.399438 27 C 7.283185 5.975517 4.405986 3.776835 2.419854 28 C 7.447345 6.306965 5.211361 4.269107 2.794645 29 C 6.478542 5.512641 4.953626 3.762260 2.420059 30 C 5.120045 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331456 7.342473 9.050905 9.478809 10.911660 33 H 5.010653 6.458459 8.786981 8.609232 9.786003 34 H 2.952329 3.073064 4.321938 4.696896 6.031591 35 H 4.930412 5.374501 6.848307 6.426031 7.132757 36 H 1.084756 2.125579 4.475312 3.907881 4.939794 37 H 4.931711 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228584 6.869495 5.064265 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457907 3.726152 4.039144 2.673909 2.143539 42 H 2.759941 4.148494 6.475200 6.207027 7.351436 43 H 3.058116 4.073783 6.035791 6.087835 7.361691 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398512 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717609 32 H 11.926124 13.247659 13.643678 12.776296 11.401878 33 H 11.074094 12.194439 12.175024 11.023314 9.775570 34 H 6.936913 8.213887 8.682506 7.986658 6.666527 35 H 8.197811 9.056234 8.980495 8.024388 7.046545 36 H 6.270699 7.329756 7.304828 6.205638 4.916480 37 H 2.911655 4.247230 5.289109 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631920 9.740273 9.747629 8.640819 7.374789 43 H 8.487791 9.693668 9.917488 8.980633 7.666738 31 32 33 34 35 31 C 0.000000 32 H 15.054346 0.000000 33 H 13.461813 4.166409 0.000000 34 H 10.072791 5.610042 6.085718 0.000000 35 H 10.099285 8.022402 6.978599 4.187793 0.000000 36 H 8.618898 6.900814 4.882190 3.961371 5.185159 37 H 6.628382 9.737054 9.759611 5.032185 7.665978 38 H 4.579107 11.772863 11.295689 6.812371 8.525648 39 H 2.673611 14.052494 13.176706 8.981361 9.941143 40 H 2.673770 13.255148 11.196346 8.609963 8.218291 41 H 4.593538 10.782898 8.885335 6.287621 6.417428 42 H 11.050167 5.198669 2.576495 4.789662 6.249068 43 H 11.272938 4.796782 3.545909 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634058 2.243045 0.000000 39 H 8.333329 4.693583 2.450806 0.000000 40 H 6.514242 6.336645 4.950920 4.297965 0.000000 41 H 4.097773 4.789958 4.289936 4.949507 2.475359 42 H 2.495238 7.476683 8.882264 10.717196 8.887327 43 H 3.194526 6.906377 8.551534 10.578229 9.394849 41 42 43 41 H 0.000000 42 H 6.536313 0.000000 43 H 7.010409 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202172 0.0637649 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4138824855 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000027 0.000009 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3426 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1998 1914. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000994 -0.000000046 -0.000000500 2 9 0.000000615 0.000001886 -0.000000441 3 9 0.000001310 -0.000000071 0.000000699 4 8 -0.000000486 0.000000054 -0.000000245 5 1 -0.000000349 0.000000112 -0.000000163 6 7 0.000000864 -0.000000029 0.000000141 7 7 0.000000279 0.000000109 0.000000076 8 7 0.000000333 -0.000000470 0.000000199 9 7 -0.000000506 -0.000000218 -0.000000052 10 7 -0.000000618 -0.000000782 -0.000000533 11 6 0.000000183 -0.000000153 0.000000360 12 6 0.000000912 -0.000000565 0.000001076 13 6 0.000000212 -0.000000719 0.000000303 14 6 0.000000001 -0.000000217 -0.000000027 15 6 0.000000627 0.000000289 -0.000000069 16 6 0.000000268 0.000000942 -0.000000176 17 6 0.000000799 0.000001550 -0.000000200 18 6 0.000001382 0.000001082 0.000000222 19 6 0.000001484 0.000000732 0.000000390 20 6 0.000001008 0.000000419 0.000000312 21 6 0.000000190 -0.000000388 0.000000356 22 6 -0.000000294 -0.000000105 -0.000000024 23 6 -0.000001056 0.000000126 -0.000000605 24 6 -0.000000671 -0.000000119 -0.000000311 25 6 -0.000000693 -0.000000192 -0.000000272 26 6 -0.000001128 -0.000000116 -0.000000509 27 6 -0.000001100 0.000000056 -0.000000385 28 6 -0.000000778 -0.000000489 -0.000000118 29 6 -0.000000365 -0.000000579 0.000000263 30 6 -0.000000270 -0.000000494 0.000000031 31 6 -0.000000620 -0.000000309 0.000000164 32 1 0.000000206 0.000000353 -0.000000109 33 1 0.000001233 -0.000000595 0.000000804 34 1 -0.000000097 0.000000903 -0.000000425 35 1 0.000001570 0.000001620 0.000000111 36 1 0.000000393 -0.000000511 0.000000379 37 1 -0.000001560 0.000000145 -0.000000828 38 1 -0.000001547 -0.000000022 -0.000000751 39 1 -0.000001517 -0.000000144 -0.000000686 40 1 0.000000129 -0.000000664 0.000000309 41 1 0.000000131 -0.000000479 0.000000223 42 1 0.000000595 -0.000000869 0.000000649 43 1 -0.000000076 -0.000001033 0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001886 RMS 0.000000659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000490 RMS 0.000000086 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 80 108 138 DE= 2.82D-11 DEPred=-1.18D-11 R=-2.39D+00 Trust test=-2.39D+00 RLast= 9.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00095 0.00230 0.00429 0.00434 0.00961 Eigenvalues --- 0.01188 0.01516 0.01554 0.01620 0.01830 Eigenvalues --- 0.01872 0.01962 0.02021 0.02059 0.02109 Eigenvalues --- 0.02126 0.02168 0.02173 0.02186 0.02216 Eigenvalues --- 0.02224 0.02235 0.02269 0.02322 0.02443 Eigenvalues --- 0.02475 0.02544 0.02588 0.02648 0.02838 Eigenvalues --- 0.03366 0.03706 0.04140 0.05364 0.05625 Eigenvalues --- 0.05753 0.05938 0.06610 0.06695 0.07550 Eigenvalues --- 0.07763 0.08676 0.09187 0.10405 0.12667 Eigenvalues --- 0.13287 0.14528 0.15660 0.15895 0.15961 Eigenvalues --- 0.15999 0.16007 0.16022 0.16045 0.16115 Eigenvalues --- 0.16675 0.17799 0.20002 0.20545 0.21394 Eigenvalues --- 0.22022 0.22438 0.22911 0.23121 0.24004 Eigenvalues --- 0.24120 0.24345 0.24519 0.24626 0.24994 Eigenvalues --- 0.25218 0.25896 0.26239 0.27394 0.28492 Eigenvalues --- 0.29466 0.29778 0.31055 0.31911 0.32398 Eigenvalues --- 0.33165 0.33917 0.34464 0.35042 0.35147 Eigenvalues --- 0.35335 0.35380 0.35422 0.35478 0.35541 Eigenvalues --- 0.35609 0.35679 0.35846 0.35972 0.36013 Eigenvalues --- 0.36080 0.36200 0.36685 0.40735 0.42348 Eigenvalues --- 0.42757 0.43799 0.44578 0.46051 0.46584 Eigenvalues --- 0.46894 0.48125 0.48380 0.49324 0.49841 Eigenvalues --- 0.51256 0.51558 0.52471 0.52810 0.53958 Eigenvalues --- 0.54881 0.56451 0.57257 0.59383 0.60752 Eigenvalues --- 0.64933 0.67538 1.39322 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-1.35457892D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 9.46060487D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R4 2.55793 -0.00000 0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 -0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 -0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 -0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 -0.00000 0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96315 0.00000 0.00000 -0.00000 -0.00000 2.96314 R22 2.77290 0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 0.00000 0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98651 -0.00000 0.00000 0.00000 0.00000 2.98651 R26 2.54025 -0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 -0.00000 0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 -0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 -0.00000 0.00000 0.00000 0.00000 2.05727 R31 2.51989 -0.00000 0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64456 -0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 -0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 -0.00000 0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 -0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79617 0.00000 0.00000 -0.00000 -0.00000 1.79617 A5 1.90787 0.00000 0.00000 0.00000 0.00000 1.90787 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 -0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 -0.00000 0.00000 0.00000 0.00000 1.99788 A10 2.15941 -0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 -0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93104 -0.00000 0.00000 -0.00000 -0.00000 1.93104 A16 1.88966 0.00000 0.00000 0.00000 0.00000 1.88966 A17 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A18 1.96153 0.00000 0.00000 -0.00000 -0.00000 1.96153 A19 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A20 1.90505 -0.00000 0.00000 -0.00000 -0.00000 1.90505 A21 1.97115 -0.00000 0.00000 -0.00000 -0.00000 1.97114 A22 2.00502 0.00000 0.00000 0.00000 0.00000 2.00502 A23 2.00656 -0.00000 0.00000 0.00000 0.00000 2.00656 A24 2.12703 -0.00000 0.00000 -0.00000 -0.00000 2.12703 A25 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A26 2.03169 -0.00000 0.00000 0.00000 0.00000 2.03169 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94695 -0.00000 0.00000 0.00000 0.00000 1.94695 A29 2.08076 -0.00000 0.00000 -0.00000 -0.00000 2.08076 A30 2.10293 0.00000 0.00000 0.00000 0.00000 2.10293 A31 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A32 2.08294 0.00000 0.00000 -0.00000 -0.00000 2.08294 A33 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10749 -0.00000 0.00000 -0.00000 -0.00000 2.10749 A35 2.07240 0.00000 0.00000 0.00000 0.00000 2.07241 A36 2.08697 0.00000 0.00000 -0.00000 -0.00000 2.08697 A37 2.03479 0.00000 0.00000 -0.00000 -0.00000 2.03479 A38 2.06153 0.00000 0.00000 0.00000 0.00000 2.06154 A39 2.17201 -0.00000 0.00000 -0.00000 -0.00000 2.17201 A40 2.12803 -0.00000 0.00000 0.00000 0.00000 2.12804 A41 2.05346 0.00000 0.00000 0.00000 0.00000 2.05346 A42 2.11350 -0.00000 0.00000 0.00000 0.00000 2.11350 A43 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A44 2.18929 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A63 2.07288 0.00000 0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A66 2.09413 -0.00000 0.00000 0.00000 0.00000 2.09413 A67 2.09400 -0.00000 0.00000 -0.00000 -0.00000 2.09400 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09528 -0.00000 0.00000 -0.00000 -0.00000 2.09528 A70 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A72 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A73 2.10883 0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07645 -0.00000 0.00000 0.00000 0.00000 2.07645 A75 2.09790 0.00000 0.00000 -0.00000 -0.00000 2.09790 A76 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A77 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00920 -0.00000 0.00000 -0.00000 -0.00000 0.00920 D2 3.12517 0.00000 0.00000 -0.00000 -0.00000 3.12516 D3 -0.00783 0.00000 0.00000 0.00000 0.00000 -0.00783 D4 3.14005 -0.00000 0.00000 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0.00000 0.00000 0.00000 2.45032 D42 -0.07523 -0.00000 0.00000 0.00000 0.00000 -0.07523 D43 0.10053 0.00000 0.00000 -0.00001 -0.00001 0.10052 D44 2.67384 0.00000 0.00000 0.00000 0.00000 2.67384 D45 -2.36174 -0.00000 0.00000 -0.00001 -0.00001 -2.36174 D46 0.21157 0.00000 0.00000 0.00000 0.00000 0.21157 D47 -2.85263 -0.00000 0.00000 -0.00001 -0.00001 -2.85263 D48 0.30341 -0.00000 0.00000 -0.00000 -0.00000 0.30341 D49 -0.25728 -0.00000 0.00000 -0.00000 -0.00000 -0.25728 D50 2.89876 0.00000 0.00000 0.00000 0.00000 2.89876 D51 2.32186 -0.00000 0.00000 -0.00001 -0.00001 2.32185 D52 -0.80529 -0.00000 0.00000 -0.00000 -0.00000 -0.80530 D53 0.03046 -0.00000 0.00000 0.00000 0.00000 0.03046 D54 3.04216 0.00000 0.00000 0.00000 0.00000 3.04216 D55 -2.52106 -0.00000 0.00000 -0.00000 -0.00000 -2.52106 D56 0.49065 0.00000 0.00000 0.00000 0.00000 0.49065 D57 1.19109 0.00000 0.00000 0.00000 0.00000 1.19109 D58 -2.08040 0.00000 0.00000 0.00001 0.00001 -2.08039 D59 -0.21495 0.00000 0.00000 0.00000 0.00000 -0.21495 D60 -2.56676 0.00000 0.00000 0.00000 0.00000 -2.56675 D61 2.31334 0.00000 0.00000 -0.00000 -0.00000 2.31334 D62 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D63 3.13311 0.00000 0.00000 0.00000 0.00000 3.13312 D64 -0.20402 0.00000 0.00000 0.00000 0.00000 -0.20402 D65 -0.02306 0.00000 0.00000 -0.00000 -0.00000 -0.02306 D66 2.92299 -0.00000 0.00000 -0.00000 -0.00000 2.92299 D67 -2.84909 0.00000 0.00000 -0.00000 -0.00000 -2.84909 D68 0.46852 -0.00000 0.00000 -0.00000 -0.00000 0.46852 D69 0.48412 0.00000 0.00000 0.00000 0.00000 0.48412 D70 -2.48146 0.00000 0.00000 0.00000 0.00000 -2.48146 D71 -0.25695 -0.00000 0.00000 -0.00000 -0.00000 -0.25695 D72 2.69625 -0.00000 0.00000 -0.00000 -0.00000 2.69625 D73 2.76717 0.00000 0.00000 0.00000 0.00000 2.76717 D74 -0.24004 0.00000 0.00000 0.00000 0.00000 -0.24004 D75 -0.09104 0.00000 0.00000 0.00005 0.00005 -0.09099 D76 3.02344 0.00000 0.00000 0.00005 0.00005 3.02349 D77 1.24798 0.00000 0.00000 0.00004 0.00004 1.24802 D78 -1.92073 0.00000 0.00000 0.00004 0.00004 -1.92069 D79 -2.68765 0.00000 0.00000 0.00004 0.00004 -2.68761 D80 0.42683 0.00000 0.00000 0.00004 0.00004 0.42687 D81 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D82 -3.13557 -0.00000 0.00000 -0.00001 -0.00001 -3.13558 D83 3.13996 0.00000 0.00000 0.00001 0.00001 3.13997 D84 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D85 3.14107 -0.00000 0.00000 0.00006 0.00006 3.14113 D86 -0.00054 0.00000 0.00000 0.00007 0.00007 -0.00048 D87 -0.00125 0.00000 0.00000 0.00007 0.00007 -0.00118 D88 3.14033 0.00000 0.00000 0.00007 0.00007 3.14041 D89 -3.14151 0.00000 0.00000 0.00001 0.00001 -3.14151 D90 0.00023 0.00000 0.00000 0.00001 0.00001 0.00024 D91 0.00009 0.00000 0.00000 0.00000 0.00000 0.00010 D92 -3.14135 -0.00000 0.00000 0.00001 0.00001 -3.14134 D93 -3.14143 -0.00000 0.00000 -0.00001 -0.00001 -3.14144 D94 0.00010 -0.00000 0.00000 -0.00001 -0.00001 0.00009 D95 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D96 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14122 0.00000 0.00000 -0.00001 -0.00001 3.14121 D100 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D101 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D103 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14158 D104 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D105 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 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 0.000372 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-5.045018D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733253 5.276104 7.319205 2 9 0 -1.124122 7.878353 3.771855 3 9 0 3.834280 9.718492 3.961298 4 8 0 3.139152 5.677378 4.877609 5 1 0 3.376252 5.429701 3.957907 6 7 0 5.318358 7.406717 0.969481 7 7 0 4.494877 6.002086 2.518920 8 7 0 4.996969 7.113124 3.110064 9 7 0 2.017034 7.547513 8.471829 10 7 0 -0.448392 9.374294 15.437591 11 6 0 4.707942 6.228374 1.237018 12 6 0 5.478149 7.936503 2.169332 13 6 0 4.934107 7.259992 4.554914 14 6 0 3.530500 6.987226 5.059296 15 6 0 2.380864 8.044492 4.920583 16 6 0 1.044658 7.520243 4.566588 17 6 0 0.090956 8.347786 4.105488 18 6 0 0.283571 9.778303 4.193689 19 6 0 1.559039 10.217556 4.182562 20 6 0 2.589657 9.395841 4.384427 21 6 0 3.039721 7.615066 6.291404 22 6 0 2.290627 6.927839 7.363305 23 6 0 1.090220 5.482053 8.895660 24 6 0 1.333303 6.743635 9.357390 25 6 0 0.942630 7.293540 10.668639 26 6 0 0.246601 6.522453 11.606401 27 6 0 -0.113287 7.052167 12.832541 28 6 0 0.220981 8.374230 13.142780 29 6 0 0.916026 9.154806 12.215140 30 6 0 1.270786 8.614332 10.991108 31 6 0 -0.149474 8.927610 14.412415 32 1 0 4.412972 5.519309 0.476826 33 1 0 5.925078 8.892335 2.399114 34 1 0 0.837718 6.466679 4.694966 35 1 0 -0.579278 10.398556 4.430239 36 1 0 3.646811 8.420217 6.691242 37 1 0 0.580694 4.667190 9.387365 38 1 0 -0.020295 5.496204 11.383060 39 1 0 -0.652277 6.446728 13.551827 40 1 0 1.174926 10.179381 12.455867 41 1 0 1.809108 9.212595 10.267138 42 1 0 5.278862 8.256559 4.810860 43 1 0 5.595444 6.522433 5.016056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245949 0.000000 3 F 5.951862 5.292235 0.000000 4 O 2.845868 4.923667 4.201599 0.000000 5 H 3.744511 5.126781 4.313181 0.981536 0.000000 6 N 7.596808 7.041398 4.061743 4.797189 4.075667 7 N 5.585369 6.055029 4.040855 2.739861 1.910400 8 N 5.634124 6.204136 2.977312 2.938889 2.485855 9 N 2.562883 5.662691 5.325451 4.204161 5.167987 10 N 9.352161 11.780656 12.254186 11.749505 12.726777 11 C 6.837294 6.569688 4.512860 4.002325 3.132812 12 C 6.900954 6.794222 3.014785 4.231941 3.728409 13 C 4.671465 6.139845 2.757938 2.414676 2.476548 14 C 3.356370 4.910918 2.959340 1.379081 1.913827 15 C 3.719780 3.692168 2.415558 2.485976 2.958830 16 C 3.617627 2.337403 3.602869 2.807097 3.190171 17 C 4.739235 1.344653 3.988998 4.125379 4.396609 18 C 5.669235 2.401948 3.558809 5.043776 5.341406 19 C 5.855495 3.583281 2.339818 4.857269 5.126041 20 C 5.130164 4.058346 1.353598 3.791061 4.065823 21 C 2.869491 4.873914 3.238073 2.400695 3.214698 22 C 1.743800 5.046038 4.663075 2.909009 3.875530 23 C 1.714968 6.074450 7.058698 4.514533 5.441515 24 C 2.543188 6.206829 6.649998 4.946355 5.920683 25 C 3.989215 7.223510 7.696133 6.400993 7.377692 26 C 4.705695 8.068299 9.029602 7.372763 8.335963 27 C 6.079554 9.154256 10.069336 8.703410 9.673076 28 C 6.767523 9.479949 9.958042 9.170702 10.148294 29 C 6.299394 8.779556 8.772678 8.418679 9.386747 30 C 4.984026 7.641653 7.563657 7.035010 8.002549 31 C 8.197059 10.736498 11.212567 10.596772 11.574232 32 H 7.352428 6.861612 5.487218 4.584158 3.633283 33 H 7.406472 7.252848 2.737588 4.923441 4.573422 34 H 3.017629 2.587233 4.482403 2.439868 2.839496 35 H 6.319291 2.661154 4.490200 6.026308 6.368582 36 H 3.733830 5.619452 3.028739 3.327183 4.060481 37 H 2.444679 6.689688 8.095906 5.282432 6.154314 38 H 4.431511 8.051305 9.368459 7.234350 8.165406 39 H 6.775447 9.895455 11.082053 9.497836 10.454984 40 H 7.123142 9.273209 8.913041 9.030847 9.981013 41 H 4.918538 7.250706 6.642355 6.581321 7.521477 42 H 5.267471 6.497752 2.223920 3.351864 3.512632 43 H 4.666300 6.967003 3.798553 2.601280 2.690457 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197792 6.630624 6.149572 0.000000 10 N 15.698821 14.237266 13.665020 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431813 12 C 1.321305 2.197955 1.339576 7.200841 14.602666 13 C 3.608948 2.433212 1.453655 4.892260 12.323726 14 C 4.483191 2.890335 2.442517 3.774901 11.368319 15 C 4.964557 3.795846 3.315031 3.604263 10.971806 16 C 5.587179 4.289726 4.231781 4.024570 11.128586 17 C 6.168134 5.235840 5.155990 4.838920 11.391276 18 C 6.431875 5.899132 5.522096 5.126773 11.274943 19 C 5.688338 5.399725 4.754694 5.073135 11.463705 20 C 4.802528 4.315964 3.553864 4.522285 11.463099 21 C 5.792966 4.353253 3.768779 2.409296 9.945580 22 C 7.090661 5.402203 5.044669 1.299105 8.870257 23 C 9.187263 7.247409 7.169115 2.303202 7.766191 24 C 9.310068 7.570344 7.251763 1.377653 6.860295 25 C 10.641122 8.983553 8.579177 2.458622 5.385850 26 C 11.817305 10.044945 9.752058 3.743090 4.826389 27 C 13.052228 11.344982 10.983852 4.878467 3.505832 28 C 13.232858 11.694428 11.182837 5.072184 2.591206 29 C 12.202508 10.805762 10.184546 4.219952 3.506280 30 C 10.875394 9.433799 8.845843 2.835799 4.827455 31 C 14.591873 13.099003 12.550752 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589191 16.196243 33 H 2.149191 3.226975 2.128950 7.345695 14.520858 34 H 5.902461 4.280868 4.497686 4.101668 11.203227 35 H 7.463917 6.980625 6.605412 5.586030 11.055680 36 H 6.046470 4.896411 4.044287 2.566764 9.704616 37 H 10.040480 8.017375 8.055470 3.346273 7.734409 38 H 11.857230 9.960706 9.809681 4.102906 5.626906 39 H 13.960139 12.182607 11.890689 5.843229 3.488312 40 H 12.521691 11.278953 10.552440 4.848550 3.489127 41 H 10.100616 8.806565 8.111347 2.457410 5.644116 42 H 3.934461 3.309119 2.068724 4.954287 12.123456 43 H 4.151326 2.778075 2.083242 5.079190 12.380204 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070877 3.611975 1.516218 0.000000 15 C 4.720405 4.144179 2.695960 1.568029 0.000000 16 C 5.116112 5.057267 3.898163 2.589648 1.478376 17 C 5.834088 5.739313 4.984114 3.819860 2.449499 18 C 6.396793 5.871447 5.300930 4.368287 2.816579 19 C 5.874129 4.961424 4.502990 3.884630 2.437679 20 C 4.942283 3.921696 3.176061 2.672463 1.468741 21 C 5.500245 4.800077 2.594258 1.467357 1.580395 22 C 6.622994 6.176979 3.871095 2.617111 2.687368 23 C 8.502923 8.397723 6.064537 4.789384 4.902356 24 C 8.808753 8.382773 6.024632 4.833283 4.740767 25 C 10.211152 9.655183 7.301414 6.185113 5.972654 26 C 11.292216 10.882413 8.499420 7.339249 7.181354 27 C 12.584873 12.072707 9.697344 8.585146 8.354914 28 C 12.902894 12.175631 9.859337 8.844173 8.507547 29 C 11.977554 11.100248 8.855189 7.920857 7.522574 30 C 10.613629 9.797199 7.528530 6.552875 6.197441 31 C 14.299351 13.510941 11.215796 10.236607 9.862930 32 H 1.080589 3.137197 4.464567 4.892093 5.500272 33 H 3.150964 1.079889 2.879938 4.054629 4.431489 34 H 5.195462 5.483869 4.174849 2.766727 2.218490 35 H 7.452635 6.918514 6.345356 5.378025 3.813725 36 H 5.973168 4.902597 2.750846 2.174911 2.208851 37 H 9.268205 9.315229 7.001958 5.728534 5.882086 38 H 11.217596 11.003669 8.618620 7.404139 7.350030 39 H 13.432578 13.013945 10.621371 9.482132 9.287151 40 H 12.407870 11.373700 9.223846 8.393321 7.924175 41 H 9.942428 8.981355 6.797630 5.919212 5.502456 42 H 4.148715 2.668300 1.085132 2.174787 2.907818 43 H 3.892976 3.180754 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772645 2.378497 1.349031 0.000000 20 C 2.436816 2.723919 2.345356 1.333469 0.000000 21 C 2.638988 3.743037 4.083671 3.662320 2.647693 22 C 3.118495 4.179494 4.711676 4.634068 3.879970 23 C 4.785098 5.670688 6.420046 6.697617 6.157700 24 C 4.861916 5.630205 6.080704 6.236820 5.774338 25 C 6.107114 6.701622 6.966591 7.141360 6.828154 26 C 7.154820 7.721383 8.096310 8.395812 8.118077 27 C 8.359780 8.825066 9.067474 9.361543 9.174385 28 C 8.657876 9.038266 9.058784 9.245201 9.130337 29 C 7.822321 8.191366 8.070467 8.128051 8.011192 30 C 6.520938 6.991052 6.966659 7.000694 6.782213 31 C 10.017332 10.326022 10.263214 10.451452 10.405893 32 H 5.663517 6.312472 7.000433 6.629551 5.798390 33 H 5.513536 6.102887 5.985987 4.898898 3.914080 34 H 1.081343 2.108008 3.394880 3.853821 3.427202 35 H 3.307634 2.181819 1.088659 2.160210 3.324107 36 H 3.477831 4.397212 4.403811 3.725948 2.718604 37 H 5.620950 6.456381 7.292876 7.671616 7.171155 38 H 7.189934 7.817093 8.373516 8.754006 8.426142 39 H 9.206875 9.664354 9.977472 10.338868 10.161133 40 H 8.326387 8.617341 8.319793 8.282304 8.231861 41 H 5.995391 6.454910 6.287612 6.172077 5.937097 42 H 4.304685 5.236435 5.258283 4.251747 2.951547 43 H 4.680524 5.870302 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615457 2.219634 1.365238 0.000000 25 C 4.864294 3.588324 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023613 2.507566 1.399439 27 C 7.283185 5.975517 4.405986 3.776835 2.419854 28 C 7.447347 6.306965 5.211361 4.269107 2.794645 29 C 6.478544 5.512641 4.953626 3.762260 2.420059 30 C 5.120047 4.128594 3.772888 2.484442 1.398630 31 C 8.822956 7.722896 6.621426 5.702775 4.228325 32 H 6.331456 7.342473 9.050903 9.478806 10.911656 33 H 5.010651 6.458458 8.786979 8.609235 9.786010 34 H 2.952326 3.073052 4.321930 4.696862 6.031540 35 H 4.930406 5.374487 6.848300 6.425981 7.132669 36 H 1.084756 2.125581 4.475313 3.907889 4.939806 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932083 6.144225 5.894670 4.629254 3.402385 41 H 4.457910 3.726153 4.039145 2.673910 2.143539 42 H 2.759941 4.148497 6.475199 6.207037 7.351455 43 H 3.058117 4.073788 6.035790 6.087853 7.361724 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406282 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717609 32 H 11.926122 13.247655 13.643671 12.776287 11.401870 33 H 11.074095 12.194444 12.175037 11.023333 9.775587 34 H 6.936891 8.213850 8.682435 7.986563 6.666436 35 H 8.197777 9.056166 8.980350 8.024185 7.046361 36 H 6.270703 7.329765 7.304845 6.205663 4.916505 37 H 2.911656 4.247230 5.289110 5.314834 4.316035 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631926 9.740287 9.747661 8.640865 7.374832 43 H 8.487801 9.693692 9.917542 8.980710 7.666809 31 32 33 34 35 31 C 0.000000 32 H 15.054337 0.000000 33 H 13.461829 4.166409 0.000000 34 H 10.072713 5.610050 6.085719 0.000000 35 H 10.099121 8.022412 6.978598 4.187793 0.000000 36 H 8.618917 6.900815 4.882188 3.961367 5.185151 37 H 6.628382 9.737052 9.759608 5.032180 7.665977 38 H 4.579107 11.772864 11.295683 6.812387 8.525681 39 H 2.673612 14.052491 13.176707 8.981340 9.941109 40 H 2.673770 13.255137 11.196371 8.609846 8.218028 41 H 4.593537 10.782888 8.885358 6.287508 6.417186 42 H 11.050203 5.198669 2.576495 4.789663 6.249067 43 H 11.272999 4.796782 3.545911 4.768875 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634054 2.243045 0.000000 39 H 8.333333 4.693582 2.450805 0.000000 40 H 6.514275 6.336645 4.950920 4.297965 0.000000 41 H 4.097810 4.789959 4.289937 4.949507 2.475358 42 H 2.495238 7.476681 8.882254 10.717201 8.887388 43 H 3.194527 6.906373 8.551515 10.578239 9.394947 41 42 43 41 H 0.000000 42 H 6.536372 0.000000 43 H 7.010504 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202195 0.0637653 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4154220789 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000009 0.000020 -0.000011 Rot= 1.000000 -0.000000 0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2813. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3308 1211. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2813. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2387 1992. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001017 0.000000060 -0.000000487 2 9 0.000000611 0.000001916 -0.000000477 3 9 0.000001459 -0.000000047 0.000000603 4 8 -0.000000400 0.000000055 -0.000000335 5 1 -0.000000381 0.000000000 -0.000000155 6 7 0.000000909 -0.000000076 0.000000504 7 7 0.000000032 -0.000000153 0.000000014 8 7 0.000000539 -0.000000351 0.000000502 9 7 -0.000000218 -0.000000276 -0.000000062 10 7 -0.000000589 -0.000000661 -0.000000244 11 6 0.000000344 -0.000000012 0.000000184 12 6 0.000000872 -0.000000427 0.000000430 13 6 0.000000146 -0.000000588 0.000000359 14 6 -0.000000154 -0.000000252 0.000000206 15 6 0.000000564 0.000000282 0.000000099 16 6 0.000000305 0.000000980 -0.000000187 17 6 0.000000790 0.000001198 -0.000000160 18 6 0.000001392 0.000001366 0.000000126 19 6 0.000001392 0.000000904 0.000000344 20 6 0.000001002 0.000000159 0.000000554 21 6 0.000000216 -0.000000220 0.000000108 22 6 -0.000000392 -0.000000091 -0.000000122 23 6 -0.000001088 0.000000098 -0.000000651 24 6 -0.000000817 -0.000000102 -0.000000231 25 6 -0.000000711 -0.000000196 -0.000000239 26 6 -0.000001146 -0.000000092 -0.000000634 27 6 -0.000001195 -0.000000203 -0.000000410 28 6 -0.000000692 -0.000000447 -0.000000152 29 6 -0.000000186 -0.000000432 0.000000097 30 6 -0.000000247 -0.000000566 0.000000009 31 6 -0.000000748 -0.000000383 0.000000123 32 1 0.000000201 0.000000332 -0.000000033 33 1 0.000001235 -0.000000668 0.000000895 34 1 -0.000000083 0.000000965 -0.000000447 35 1 0.000001536 0.000001547 0.000000087 36 1 0.000000378 -0.000000567 0.000000443 37 1 -0.000001574 0.000000147 -0.000000791 38 1 -0.000001565 0.000000020 -0.000000754 39 1 -0.000001523 -0.000000123 -0.000000664 40 1 0.000000152 -0.000000682 0.000000349 41 1 0.000000124 -0.000000495 0.000000233 42 1 0.000000620 -0.000000846 0.000000635 43 1 -0.000000093 -0.000001075 0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001916 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000036 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 108 139 DE= -1.55D-11 DEPred=-5.05D-11 R= 3.06D-01 Trust test= 3.06D-01 RLast= 1.75D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00109 0.00230 0.00416 0.00434 0.00960 Eigenvalues --- 0.01188 0.01517 0.01555 0.01620 0.01830 Eigenvalues --- 0.01871 0.01963 0.02022 0.02060 0.02109 Eigenvalues --- 0.02126 0.02168 0.02173 0.02186 0.02217 Eigenvalues --- 0.02224 0.02235 0.02269 0.02322 0.02443 Eigenvalues --- 0.02476 0.02544 0.02588 0.02648 0.02838 Eigenvalues --- 0.03374 0.03710 0.04149 0.05362 0.05624 Eigenvalues --- 0.05754 0.05938 0.06609 0.06695 0.07550 Eigenvalues --- 0.07764 0.08674 0.09186 0.10410 0.12668 Eigenvalues --- 0.13287 0.14544 0.15660 0.15895 0.15961 Eigenvalues --- 0.15999 0.16007 0.16022 0.16044 0.16116 Eigenvalues --- 0.16675 0.17798 0.19997 0.20557 0.21401 Eigenvalues --- 0.22023 0.22446 0.22911 0.23122 0.24005 Eigenvalues --- 0.24120 0.24346 0.24516 0.24626 0.24994 Eigenvalues --- 0.25219 0.25895 0.26240 0.27428 0.28497 Eigenvalues --- 0.29467 0.29778 0.31049 0.31911 0.32395 Eigenvalues --- 0.33165 0.33916 0.34464 0.35043 0.35148 Eigenvalues --- 0.35335 0.35379 0.35422 0.35478 0.35541 Eigenvalues --- 0.35609 0.35681 0.35850 0.35975 0.36014 Eigenvalues --- 0.36081 0.36201 0.36685 0.40737 0.42351 Eigenvalues --- 0.42757 0.43809 0.44572 0.46051 0.46581 Eigenvalues --- 0.46894 0.48126 0.48379 0.49324 0.49875 Eigenvalues --- 0.51252 0.51565 0.52461 0.52811 0.53953 Eigenvalues --- 0.54919 0.56458 0.57251 0.59369 0.60743 Eigenvalues --- 0.64935 0.67538 1.39292 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-1.38409621D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.09299922D-03 Quartic linear search produced a step of -0.46621. Iteration 1 RMS(Cart)= 0.00005372 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 -0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 -0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 0.00000 -0.00000 0.00000 -0.00000 2.54103 R4 2.55793 0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 0.00000 -0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 -0.00000 -0.00000 0.00000 0.00000 2.49691 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 0.00000 0.00000 -0.00000 0.00000 2.53143 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 -0.00000 0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 0.00000 2.04069 R18 2.86524 0.00000 -0.00000 0.00000 0.00000 2.86524 R19 2.05060 0.00000 -0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 0.00000 -0.00000 0.00000 0.00000 2.06492 R21 2.96314 -0.00000 0.00000 -0.00000 0.00000 2.96314 R22 2.77290 -0.00000 -0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 -0.00000 0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 0.00000 -0.00000 -0.00000 -0.00000 2.77552 R25 2.98651 0.00000 -0.00000 0.00000 0.00000 2.98652 R26 2.54025 -0.00000 -0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73277 0.00000 0.00000 -0.00000 0.00000 2.73277 R29 2.54930 -0.00000 -0.00000 0.00000 0.00000 2.54930 R30 2.05727 -0.00000 -0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 0.00000 0.00000 0.00000 0.00000 2.51989 R32 2.79168 -0.00000 -0.00000 0.00000 -0.00000 2.79168 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 -0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 -0.00000 -0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 -0.00000 0.00000 0.00000 2.04780 R41 2.64280 0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 0.00000 0.00000 -0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 0.00000 -0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79617 0.00000 0.00000 0.00000 0.00000 1.79617 A5 1.90787 -0.00000 -0.00000 -0.00000 -0.00000 1.90787 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99788 0.00000 -0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 -0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 -0.00000 0.00000 0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88966 -0.00000 -0.00000 0.00000 0.00000 1.88966 A17 1.90191 -0.00000 -0.00000 -0.00000 -0.00000 1.90191 A18 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A19 1.87388 0.00000 -0.00000 0.00000 0.00000 1.87388 A20 1.90505 0.00000 0.00000 -0.00000 -0.00000 1.90505 A21 1.97114 -0.00000 0.00000 0.00000 0.00000 1.97115 A22 2.00502 0.00000 -0.00000 0.00000 0.00000 2.00502 A23 2.00656 0.00000 -0.00000 0.00000 0.00000 2.00656 A24 2.12703 -0.00000 0.00000 -0.00000 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2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A44 2.18929 -0.00000 -0.00000 -0.00000 -0.00000 2.18929 A45 2.02629 0.00000 -0.00000 0.00000 0.00000 2.02629 A46 2.14644 -0.00000 0.00000 -0.00000 0.00000 2.14644 A47 1.92981 0.00000 0.00000 -0.00000 0.00000 1.92981 A48 1.94080 -0.00000 -0.00000 0.00000 -0.00000 1.94080 A49 1.98896 0.00000 -0.00000 0.00000 0.00000 1.98896 A50 2.19489 0.00000 0.00000 -0.00000 0.00000 2.19489 A51 2.09906 -0.00000 -0.00000 0.00000 -0.00000 2.09906 A52 1.93382 0.00000 -0.00000 0.00000 0.00000 1.93382 A53 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A54 2.24915 -0.00000 -0.00000 -0.00000 -0.00000 2.24915 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07772 -0.00000 -0.00000 -0.00000 -0.00000 2.07772 A57 2.21202 0.00000 -0.00000 0.00000 0.00000 2.21202 A58 2.12018 0.00000 0.00000 0.00000 0.00000 2.12018 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07434 0.00000 0.00000 -0.00000 -0.00000 2.07434 A61 2.10873 0.00000 -0.00000 0.00000 -0.00000 2.10873 A62 2.10157 -0.00000 -0.00000 0.00000 0.00000 2.10157 A63 2.07288 -0.00000 0.00000 -0.00000 0.00000 2.07288 A64 2.09030 0.00000 -0.00000 0.00000 0.00000 2.09030 A65 2.09876 0.00000 0.00000 -0.00000 0.00000 2.09876 A66 2.09413 -0.00000 -0.00000 -0.00000 -0.00000 2.09413 A67 2.09400 -0.00000 0.00000 -0.00000 -0.00000 2.09400 A68 2.09391 0.00000 -0.00000 0.00000 -0.00000 2.09391 A69 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09017 -0.00000 -0.00000 0.00000 -0.00000 2.09017 A71 2.09369 -0.00000 -0.00000 -0.00000 -0.00000 2.09369 A72 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 -0.00000 -0.00000 -0.00000 2.07645 A75 2.09790 -0.00000 0.00000 0.00000 0.00000 2.09790 A76 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A77 3.14184 0.00000 0.00000 -0.00000 0.00000 3.14184 D1 0.00920 0.00000 0.00000 -0.00000 -0.00000 0.00920 D2 3.12516 0.00000 0.00000 -0.00000 -0.00000 3.12516 D3 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0.00000 -0.00001 -0.00001 -3.02768 D22 1.18542 0.00000 0.00000 -0.00001 -0.00001 1.18541 D23 2.25195 -0.00000 0.00000 -0.00001 -0.00001 2.25194 D24 0.09526 -0.00000 0.00000 -0.00001 -0.00001 0.09525 D25 -1.97484 -0.00000 0.00000 -0.00001 -0.00001 -1.97485 D26 -0.00786 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D27 -3.12538 -0.00000 -0.00000 0.00000 0.00000 -3.12538 D28 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D29 -3.14060 -0.00000 -0.00000 -0.00000 -0.00000 -3.14060 D30 1.15003 -0.00000 -0.00000 -0.00000 -0.00000 1.15002 D31 -1.34979 -0.00000 -0.00000 -0.00000 -0.00000 -1.34979 D32 -2.65835 -0.00000 -0.00000 -0.00000 -0.00000 -2.65835 D33 -3.01849 0.00000 0.00000 -0.00000 -0.00000 -3.01850 D34 0.76488 -0.00000 -0.00000 -0.00000 -0.00000 0.76487 D35 -0.54368 0.00000 -0.00000 -0.00000 -0.00000 -0.54368 D36 -0.92345 0.00000 0.00000 -0.00000 -0.00000 -0.92345 D37 2.85992 0.00000 -0.00000 -0.00000 -0.00000 2.85992 D38 1.55136 0.00000 -0.00000 -0.00000 -0.00000 1.55136 D39 -0.03813 0.00000 -0.00000 0.00000 0.00000 -0.03813 D40 -2.56368 0.00000 -0.00000 0.00000 0.00000 -2.56368 D41 2.45032 0.00000 -0.00000 0.00000 0.00000 2.45032 D42 -0.07523 0.00000 -0.00000 0.00000 0.00000 -0.07523 D43 0.10052 -0.00000 0.00000 -0.00000 0.00000 0.10053 D44 2.67384 -0.00000 -0.00000 0.00000 -0.00000 2.67384 D45 -2.36174 -0.00000 0.00000 -0.00000 0.00000 -2.36174 D46 0.21157 -0.00000 -0.00000 0.00000 -0.00000 0.21157 D47 -2.85263 -0.00000 0.00000 -0.00000 0.00000 -2.85263 D48 0.30341 -0.00000 0.00000 -0.00000 -0.00000 0.30340 D49 -0.25728 0.00000 0.00000 0.00000 0.00000 -0.25728 D50 2.89876 0.00000 -0.00000 0.00000 -0.00000 2.89876 D51 2.32185 0.00000 0.00000 -0.00000 0.00000 2.32185 D52 -0.80530 0.00000 0.00000 -0.00000 -0.00000 -0.80530 D53 0.03046 0.00000 -0.00000 0.00000 -0.00000 0.03046 D54 3.04216 -0.00000 -0.00000 0.00000 -0.00000 3.04216 D55 -2.52106 0.00000 0.00000 -0.00000 -0.00000 -2.52106 D56 0.49065 -0.00000 -0.00000 -0.00000 -0.00000 0.49065 D57 1.19109 0.00000 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-3.14144 0.00000 0.00000 0.00000 0.00000 -3.14143 D94 0.00009 0.00000 0.00000 0.00000 0.00000 0.00010 D95 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00022 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14121 -0.00000 0.00000 0.00001 0.00001 3.14122 D100 -0.00026 0.00000 0.00000 0.00000 0.00001 -0.00025 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D103 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14159 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 0.00000 0.00000 -0.00026 D110 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 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 0.000304 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-1.741188D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733263 5.276107 7.319209 2 9 0 -1.124129 7.878303 3.771839 3 9 0 3.834251 9.718502 3.961288 4 8 0 3.139167 5.677383 4.877616 5 1 0 3.376280 5.429700 3.957918 6 7 0 5.318358 7.406722 0.969484 7 7 0 4.494905 6.002086 2.518934 8 7 0 4.996974 7.113138 3.110069 9 7 0 2.017025 7.547522 8.471826 10 7 0 -0.448359 9.374284 15.437608 11 6 0 4.707967 6.228368 1.237030 12 6 0 5.478137 7.936521 2.169331 13 6 0 4.934104 7.260016 4.554918 14 6 0 3.530499 6.987237 5.059297 15 6 0 2.380852 8.044489 4.920575 16 6 0 1.044653 7.520223 4.566580 17 6 0 0.090942 8.347752 4.105473 18 6 0 0.283540 9.778272 4.193667 19 6 0 1.559003 10.217541 4.182542 20 6 0 2.589630 9.395838 4.384415 21 6 0 3.039710 7.615078 6.291401 22 6 0 2.290622 6.927847 7.363304 23 6 0 1.090231 5.482055 8.895665 24 6 0 1.333301 6.743641 9.357390 25 6 0 0.942630 7.293544 10.668640 26 6 0 0.246519 6.522486 11.606364 27 6 0 -0.113360 7.052197 12.832509 28 6 0 0.220997 8.374228 13.142788 29 6 0 0.916119 9.154777 12.215184 30 6 0 1.270871 8.614306 10.991148 31 6 0 -0.149449 8.927604 14.412428 32 1 0 4.413013 5.519291 0.476843 33 1 0 5.925046 8.892364 2.399107 34 1 0 0.837725 6.466657 4.694961 35 1 0 -0.579318 10.398515 4.430211 36 1 0 3.646790 8.420237 6.691236 37 1 0 0.580720 4.667186 9.387376 38 1 0 -0.020453 5.496265 11.382989 39 1 0 -0.652414 6.446780 13.551766 40 1 0 1.175087 10.179327 12.455941 41 1 0 1.809253 9.212547 10.267204 42 1 0 5.278846 8.256590 4.810858 43 1 0 5.595450 6.522470 5.016068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245946 0.000000 3 F 5.951862 5.292236 0.000000 4 O 2.845868 4.923666 4.201600 0.000000 5 H 3.744512 5.126789 4.313186 0.981536 0.000000 6 N 7.596804 7.041394 4.061747 4.797185 4.075662 7 N 5.585370 6.055040 4.040866 2.739861 1.910399 8 N 5.634124 6.204137 2.977318 2.938888 2.485852 9 N 2.562883 5.662698 5.325451 4.204161 5.167988 10 N 9.352161 11.780696 12.254189 11.749504 12.726778 11 C 6.837292 6.569695 4.512870 4.002322 3.132809 12 C 6.900951 6.794214 3.014785 4.231937 3.728404 13 C 4.671465 6.139844 2.757939 2.414676 2.476546 14 C 3.356370 4.910917 2.959342 1.379081 1.913828 15 C 3.719779 3.692168 2.415558 2.485976 2.958835 16 C 3.617625 2.337402 3.602870 2.807096 3.190178 17 C 4.739232 1.344653 3.988998 4.125378 4.396617 18 C 5.669233 2.401948 3.558809 5.043776 5.341413 19 C 5.855494 3.583281 2.339818 4.857270 5.126048 20 C 5.130163 4.058346 1.353599 3.791061 4.065829 21 C 2.869491 4.873914 3.238073 2.400695 3.214699 22 C 1.743800 5.046040 4.663074 2.909009 3.875532 23 C 1.714968 6.074454 7.058698 4.514533 5.441516 24 C 2.543188 6.206836 6.649998 4.946356 5.920684 25 C 3.989215 7.223525 7.696133 6.400993 7.377693 26 C 4.705695 8.068253 9.029592 7.372765 8.335965 27 C 6.079555 9.154226 10.069329 8.703411 9.673078 28 C 6.767523 9.479979 9.958044 9.170701 10.148295 29 C 6.299394 8.779640 8.772689 8.418676 9.386747 30 C 4.984026 7.641738 7.563670 7.035007 8.002548 31 C 8.197059 10.736534 11.212569 10.596771 11.574232 32 H 7.352427 6.861624 5.487231 4.584155 3.633281 33 H 7.406468 7.252832 2.737578 4.923437 4.573417 34 H 3.017627 2.587233 4.482404 2.439867 2.839502 35 H 6.319288 2.661154 4.490200 6.026308 6.368589 36 H 3.733830 5.619452 3.028738 3.327183 4.060482 37 H 2.444679 6.689697 8.095906 5.282432 6.154315 38 H 4.431512 8.051200 9.368441 7.234354 8.165409 39 H 6.775448 9.895391 11.082040 9.497839 10.454986 40 H 7.123141 9.273335 8.913061 9.030843 9.981012 41 H 4.918537 7.250842 6.642378 6.581316 7.521475 42 H 5.267472 6.497750 2.223918 3.351864 3.512630 43 H 4.666301 6.967003 3.798553 2.601282 2.690454 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197790 6.630625 6.149571 0.000000 10 N 15.698819 14.237265 13.665015 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431814 12 C 1.321305 2.197955 1.339576 7.200838 14.602660 13 C 3.608948 2.433211 1.453655 4.892257 12.323716 14 C 4.483189 2.890337 2.442518 3.774901 11.368317 15 C 4.964555 3.795855 3.315033 3.604265 10.971817 16 C 5.587176 4.289736 4.231782 4.024575 11.128607 17 C 6.168131 5.235852 5.155991 4.838926 11.391308 18 C 6.431873 5.899145 5.522099 5.126779 11.274976 19 C 5.688339 5.399738 4.754699 5.073139 11.463729 20 C 4.802530 4.315976 3.553868 4.522287 11.463111 21 C 5.792965 4.353256 3.768779 2.409295 9.945579 22 C 7.090658 5.402205 5.044668 1.299105 8.870257 23 C 9.187260 7.247409 7.169114 2.303202 7.766191 24 C 9.310066 7.570345 7.251762 1.377653 6.860295 25 C 10.641120 8.983554 8.579175 2.458622 5.385850 26 C 11.817303 10.044949 9.752063 3.743090 4.826389 27 C 13.052226 11.344984 10.983855 4.878467 3.505831 28 C 13.232856 11.694427 11.182833 5.072184 2.591206 29 C 12.202506 10.805759 10.184536 4.219951 3.506280 30 C 10.875392 9.433796 8.845832 2.835799 4.827455 31 C 14.591872 13.099003 12.550747 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589193 16.196247 33 H 2.149191 3.226975 2.128950 7.345689 14.520849 34 H 5.902455 4.280875 4.497685 4.101673 11.203248 35 H 7.463915 6.980638 6.605415 5.586038 11.055722 36 H 6.046470 4.896413 4.044288 2.566762 9.704610 37 H 10.040477 8.017375 8.055468 3.346272 7.734409 38 H 11.857227 9.960712 9.809692 4.102906 5.626905 39 H 13.960137 12.182612 11.890696 5.843229 3.488311 40 H 12.521690 11.278947 10.552424 4.848549 3.489127 41 H 10.100615 8.806559 8.111329 2.457409 5.644116 42 H 3.934462 3.309119 2.068724 4.954285 12.123445 43 H 4.151328 2.778071 2.083241 5.079185 12.380184 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070877 3.611972 1.516218 0.000000 15 C 4.720410 4.144174 2.695960 1.568029 0.000000 16 C 5.116118 5.057261 3.898163 2.589647 1.478376 17 C 5.834096 5.739306 4.984113 3.819860 2.449499 18 C 6.396802 5.871441 5.300930 4.368287 2.816579 19 C 5.874140 4.961420 4.502991 3.884631 2.437680 20 C 4.942292 3.921693 3.176061 2.672464 1.468741 21 C 5.500246 4.800074 2.594257 1.467357 1.580396 22 C 6.622994 6.176976 3.871093 2.617110 2.687369 23 C 8.502922 8.397719 6.064536 4.789383 4.902357 24 C 8.808753 8.382769 6.024630 4.833282 4.740770 25 C 10.211152 9.655180 7.301410 6.185112 5.972658 26 C 11.292215 10.882413 8.499429 7.339251 7.181340 27 C 12.584873 12.072706 9.697350 8.585147 8.354905 28 C 12.902895 12.175626 9.859329 8.844172 8.507555 29 C 11.977555 11.100239 8.855167 7.920853 7.522599 30 C 10.613630 9.797190 7.528508 6.552871 6.197467 31 C 14.299352 13.510936 11.215786 10.236605 9.862939 32 H 1.080589 3.137197 4.464567 4.892094 5.500279 33 H 3.150964 1.079889 2.879938 4.054624 4.431479 34 H 5.195464 5.483861 4.174848 2.766726 2.218490 35 H 7.452644 6.918508 6.345356 5.378026 3.813725 36 H 5.973169 4.902595 2.750845 2.174911 2.208852 37 H 9.268203 9.315225 7.001955 5.728533 5.882088 38 H 11.217594 11.003674 8.618643 7.404143 7.350000 39 H 13.432577 13.013947 10.621385 9.482135 9.287133 40 H 12.407872 11.373688 9.223815 8.393316 7.924212 41 H 9.942430 8.981342 6.797594 5.919205 5.502501 42 H 4.148715 2.668301 1.085132 2.174787 2.907816 43 H 3.892974 3.180757 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411875 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638988 3.743037 4.083671 3.662321 2.647693 22 C 3.118496 4.179496 4.711677 4.634069 3.879970 23 C 4.785100 5.670691 6.420048 6.697619 6.157701 24 C 4.861920 5.630210 6.080709 6.236824 5.774340 25 C 6.107122 6.701633 6.966602 7.141368 6.828158 26 C 7.154793 7.721345 8.096271 8.395783 8.118059 27 C 8.359763 8.825042 9.067448 9.361523 9.174372 28 C 8.657892 9.038290 9.058809 9.245219 9.130346 29 C 7.822368 8.191436 8.070541 8.128105 8.011223 30 C 6.520987 6.991123 6.966734 7.000749 6.782245 31 C 10.017351 10.326051 10.263244 10.451473 10.405904 32 H 5.663526 6.312483 7.000447 6.629565 5.798402 33 H 5.513524 6.102872 5.985972 4.898884 3.914068 34 H 1.081343 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181819 1.088659 2.160209 3.324107 36 H 3.477831 4.397213 4.403812 3.725950 2.718605 37 H 5.620955 6.456388 7.292882 7.671621 7.171157 38 H 7.189875 7.817009 8.373431 8.753945 8.426105 39 H 9.206840 9.664302 9.977418 10.338828 10.161109 40 H 8.326456 8.617445 8.319908 8.282390 8.231909 41 H 5.995473 6.455028 6.287742 6.172175 5.937154 42 H 4.304684 5.236433 5.258281 4.251746 2.951546 43 H 4.680524 5.870302 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365237 0.000000 25 C 4.864294 3.588323 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975517 4.405987 3.776835 2.419854 28 C 7.447346 6.306965 5.211362 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331458 7.342474 9.050902 9.478807 10.911657 33 H 5.010646 6.458453 8.786974 8.609230 9.786004 34 H 2.952326 3.073053 4.321933 4.696867 6.031549 35 H 4.930407 5.374489 6.848303 6.425988 7.132683 36 H 1.084756 2.125581 4.475312 3.907887 4.939803 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724079 2.737087 2.160564 39 H 8.228585 6.869494 5.064266 4.650159 3.401998 40 H 6.932082 6.144225 5.894670 4.629254 3.402385 41 H 4.457908 3.726152 4.039144 2.673909 2.143539 42 H 2.759941 4.148496 6.475198 6.207036 7.351451 43 H 3.058115 4.073786 6.035788 6.087849 7.361716 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421107 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717609 32 H 11.926119 13.247654 13.643674 12.776293 11.401876 33 H 11.074095 12.194443 12.175029 11.023319 9.775573 34 H 6.936868 8.213836 8.682451 7.986606 6.666481 35 H 8.197731 9.056135 8.980382 8.024277 7.046453 36 H 6.270708 7.329767 7.304841 6.205651 4.916492 37 H 2.911656 4.247231 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631937 9.740294 9.747653 8.640842 7.374808 43 H 8.487819 9.693702 9.917527 8.980670 7.666768 31 32 33 34 35 31 C 0.000000 32 H 15.054341 0.000000 33 H 13.461820 4.166409 0.000000 34 H 10.072731 5.610055 6.085707 0.000000 35 H 10.099159 8.022426 6.978583 4.187793 0.000000 36 H 8.618912 6.900817 4.882185 3.961368 5.185153 37 H 6.628383 9.737051 9.759603 5.032187 7.665984 38 H 4.579107 11.772858 11.295689 6.812331 8.525580 39 H 2.673611 14.052488 13.176709 8.981308 9.941043 40 H 2.673770 13.255146 11.196352 8.609909 8.218170 41 H 4.593537 10.782898 8.885337 6.287580 6.417342 42 H 11.050194 5.198670 2.576495 4.789661 6.249065 43 H 11.272981 4.796779 3.545916 4.768875 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634066 2.243046 0.000000 39 H 8.333340 4.693583 2.450805 0.000000 40 H 6.514256 6.336645 4.950920 4.297964 0.000000 41 H 4.097785 4.789959 4.289936 4.949507 2.475359 42 H 2.495237 7.476679 8.882278 10.717216 8.887353 43 H 3.194524 6.906368 8.551558 10.578264 9.394888 41 42 43 41 H 0.000000 42 H 6.536332 0.000000 43 H 7.010437 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202187 0.0637652 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4149272366 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3179. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2754 146. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3179. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1162 218. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000929 0.000000145 -0.000000484 2 9 0.000000578 0.000001913 -0.000000493 3 9 0.000001341 -0.000000117 0.000000657 4 8 -0.000000448 -0.000000041 -0.000000117 5 1 -0.000000411 0.000000094 -0.000000269 6 7 0.000000866 -0.000000172 0.000000669 7 7 -0.000000011 -0.000000247 0.000000050 8 7 0.000000429 -0.000000367 0.000000341 9 7 -0.000000218 -0.000000255 -0.000000055 10 7 -0.000000669 -0.000000521 0.000000032 11 6 0.000000417 0.000000159 0.000000063 12 6 0.000000944 -0.000000347 0.000000412 13 6 0.000000283 -0.000000693 0.000000459 14 6 0.000000079 -0.000000078 0.000000114 15 6 0.000000354 0.000000202 0.000000111 16 6 0.000000433 0.000000863 -0.000000198 17 6 0.000000782 0.000001338 -0.000000149 18 6 0.000001263 0.000001282 0.000000085 19 6 0.000001526 0.000000797 0.000000394 20 6 0.000001177 0.000000310 0.000000474 21 6 0.000000059 -0.000000238 0.000000118 22 6 -0.000000323 -0.000000125 -0.000000140 23 6 -0.000001282 0.000000035 -0.000000571 24 6 -0.000000694 -0.000000142 -0.000000270 25 6 -0.000000751 -0.000000240 -0.000000239 26 6 -0.000001150 -0.000000146 -0.000000470 27 6 -0.000001203 -0.000000331 -0.000000540 28 6 -0.000000649 -0.000000386 -0.000000195 29 6 -0.000000157 -0.000000497 0.000000013 30 6 -0.000000288 -0.000000351 0.000000039 31 6 -0.000000682 -0.000000524 -0.000000133 32 1 0.000000195 0.000000317 -0.000000002 33 1 0.000001242 -0.000000686 0.000000850 34 1 -0.000000095 0.000001004 -0.000000423 35 1 0.000001503 0.000001573 0.000000107 36 1 0.000000397 -0.000000589 0.000000388 37 1 -0.000001589 0.000000168 -0.000000802 38 1 -0.000001531 0.000000029 -0.000000736 39 1 -0.000001515 -0.000000141 -0.000000652 40 1 0.000000144 -0.000000643 0.000000338 41 1 0.000000106 -0.000000504 0.000000270 42 1 0.000000614 -0.000000841 0.000000617 43 1 -0.000000138 -0.000001009 0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001913 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000030 Search for a local minimum. Step number 140 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 108 140 DE= 3.64D-12 DEPred=-1.74D-12 R=-2.09D+00 Trust test=-2.09D+00 RLast= 1.85D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00097 0.00231 0.00413 0.00432 0.00960 Eigenvalues --- 0.01188 0.01518 0.01553 0.01620 0.01830 Eigenvalues --- 0.01872 0.01963 0.02022 0.02060 0.02109 Eigenvalues --- 0.02126 0.02168 0.02173 0.02187 0.02216 Eigenvalues --- 0.02224 0.02235 0.02269 0.02322 0.02443 Eigenvalues --- 0.02476 0.02544 0.02587 0.02648 0.02838 Eigenvalues --- 0.03365 0.03713 0.04141 0.05359 0.05623 Eigenvalues --- 0.05760 0.05938 0.06607 0.06695 0.07552 Eigenvalues --- 0.07765 0.08676 0.09187 0.10416 0.12665 Eigenvalues --- 0.13287 0.14549 0.15660 0.15894 0.15961 Eigenvalues --- 0.15999 0.16007 0.16022 0.16044 0.16117 Eigenvalues --- 0.16681 0.17801 0.19997 0.20556 0.21406 Eigenvalues --- 0.22023 0.22449 0.22911 0.23122 0.24005 Eigenvalues --- 0.24114 0.24343 0.24517 0.24626 0.24993 Eigenvalues --- 0.25222 0.25896 0.26235 0.27429 0.28488 Eigenvalues --- 0.29462 0.29778 0.31043 0.31912 0.32392 Eigenvalues --- 0.33165 0.33917 0.34465 0.35042 0.35148 Eigenvalues --- 0.35334 0.35379 0.35422 0.35478 0.35541 Eigenvalues --- 0.35609 0.35685 0.35851 0.35978 0.36016 Eigenvalues --- 0.36080 0.36202 0.36686 0.40739 0.42354 Eigenvalues --- 0.42757 0.43822 0.44567 0.46050 0.46579 Eigenvalues --- 0.46894 0.48127 0.48378 0.49324 0.49881 Eigenvalues --- 0.51254 0.51568 0.52448 0.52806 0.53936 Eigenvalues --- 0.54888 0.56469 0.57224 0.59373 0.60747 Eigenvalues --- 0.64938 0.67539 1.39405 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-1.18855945D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 9.72588920D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004663 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 0.00000 0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 -0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96314 -0.00000 0.00000 -0.00000 -0.00000 2.96314 R22 2.77290 -0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 -0.00000 0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98652 -0.00000 0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 0.00000 0.00000 0.00000 0.00000 2.05727 R31 2.51989 0.00000 0.00000 0.00000 0.00000 2.51989 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64456 0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 0.00000 0.00000 2.70926 R45 2.61590 -0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79617 -0.00000 0.00000 -0.00000 -0.00000 1.79617 A5 1.90787 0.00000 0.00000 0.00000 0.00000 1.90787 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 -0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99788 0.00000 0.00000 0.00000 0.00000 1.99788 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93104 0.00000 0.00000 -0.00000 -0.00000 1.93104 A16 1.88966 -0.00000 0.00000 -0.00000 -0.00000 1.88966 A17 1.90191 -0.00000 0.00000 0.00000 0.00000 1.90191 A18 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A19 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A20 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A21 1.97115 -0.00000 0.00000 -0.00000 -0.00000 1.97114 A22 2.00502 -0.00000 0.00000 -0.00000 -0.00000 2.00502 A23 2.00656 -0.00000 0.00000 -0.00000 -0.00000 2.00656 A24 2.12703 0.00000 0.00000 0.00000 0.00000 2.12703 A25 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A26 2.03169 0.00000 0.00000 0.00000 0.00000 2.03169 A27 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94695 0.00000 0.00000 0.00000 0.00000 1.94695 A29 2.08076 0.00000 0.00000 0.00000 0.00000 2.08076 A30 2.10293 -0.00000 0.00000 -0.00000 -0.00000 2.10293 A31 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A32 2.08294 0.00000 0.00000 0.00000 0.00000 2.08294 A33 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10749 0.00000 0.00000 0.00000 0.00000 2.10749 A35 2.07241 -0.00000 0.00000 -0.00000 -0.00000 2.07241 A36 2.08697 0.00000 0.00000 0.00000 0.00000 2.08697 A37 2.03479 -0.00000 0.00000 -0.00000 -0.00000 2.03479 A38 2.06154 -0.00000 0.00000 -0.00000 -0.00000 2.06154 A39 2.17201 0.00000 0.00000 0.00000 0.00000 2.17201 A40 2.12803 -0.00000 0.00000 0.00000 0.00000 2.12803 A41 2.05346 -0.00000 0.00000 -0.00000 -0.00000 2.05346 A42 2.11350 0.00000 0.00000 0.00000 0.00000 2.11350 A43 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A44 2.18929 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 2.07288 A64 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A67 2.09400 0.00000 0.00000 0.00000 0.00000 2.09400 A68 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 0.00000 0.00000 -0.00000 -0.00000 2.09528 A70 2.09017 -0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A72 2.09932 0.00000 0.00000 -0.00000 -0.00000 2.09932 A73 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A75 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A76 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00920 0.00000 0.00000 0.00000 0.00000 0.00920 D2 3.12516 0.00000 0.00000 0.00000 0.00000 3.12517 D3 -0.00783 -0.00000 0.00000 -0.00000 -0.00000 -0.00783 D4 3.14005 -0.00000 0.00000 -0.00001 -0.00001 3.14004 D5 -0.81324 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D42 -0.07523 -0.00000 0.00000 -0.00000 -0.00000 -0.07523 D43 0.10053 0.00000 0.00000 0.00000 0.00000 0.10053 D44 2.67384 -0.00000 0.00000 0.00000 0.00000 2.67384 D45 -2.36174 0.00000 0.00000 0.00000 0.00000 -2.36174 D46 0.21157 0.00000 0.00000 0.00000 0.00000 0.21157 D47 -2.85263 0.00000 0.00000 0.00000 0.00000 -2.85263 D48 0.30340 0.00000 0.00000 0.00000 0.00000 0.30341 D49 -0.25728 -0.00000 0.00000 -0.00000 -0.00000 -0.25728 D50 2.89876 0.00000 0.00000 0.00000 0.00000 2.89876 D51 2.32185 0.00000 0.00000 0.00000 0.00000 2.32185 D52 -0.80530 0.00000 0.00000 0.00000 0.00000 -0.80530 D53 0.03046 0.00000 0.00000 0.00000 0.00000 0.03046 D54 3.04216 0.00000 0.00000 -0.00000 -0.00000 3.04216 D55 -2.52106 0.00000 0.00000 0.00000 0.00000 -2.52106 D56 0.49065 -0.00000 0.00000 -0.00000 -0.00000 0.49065 D57 1.19109 -0.00000 0.00000 -0.00000 -0.00000 1.19109 D58 -2.08039 -0.00000 0.00000 -0.00000 -0.00000 -2.08039 D59 -0.21495 -0.00000 0.00000 -0.00000 -0.00000 -0.21495 D60 -2.56676 -0.00000 0.00000 -0.00000 -0.00000 -2.56676 D61 2.31334 0.00000 0.00000 0.00000 0.00000 2.31334 D62 -0.03847 -0.00000 0.00000 0.00000 0.00000 -0.03847 D63 3.13312 -0.00000 0.00000 0.00000 0.00000 3.13312 D64 -0.20402 0.00000 0.00000 0.00000 0.00000 -0.20402 D65 -0.02306 -0.00000 0.00000 -0.00000 -0.00000 -0.02306 D66 2.92299 -0.00000 0.00000 -0.00000 -0.00000 2.92299 D67 -2.84909 -0.00000 0.00000 -0.00000 -0.00000 -2.84909 D68 0.46852 0.00000 0.00000 0.00000 0.00000 0.46852 D69 0.48412 -0.00000 0.00000 -0.00000 -0.00000 0.48412 D70 -2.48146 -0.00000 0.00000 0.00000 0.00000 -2.48146 D71 -0.25695 0.00000 0.00000 0.00000 0.00000 -0.25695 D72 2.69625 -0.00000 0.00000 -0.00000 -0.00000 2.69625 D73 2.76717 -0.00000 0.00000 -0.00000 -0.00000 2.76717 D74 -0.24004 0.00000 0.00000 0.00000 0.00000 -0.24004 D75 -0.09100 0.00000 0.00000 -0.00001 -0.00001 -0.09100 D76 3.02348 -0.00000 0.00000 -0.00001 -0.00001 3.02348 D77 1.24802 0.00000 0.00000 -0.00001 -0.00001 1.24801 D78 -1.92069 0.00000 0.00000 -0.00001 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-0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14122 -0.00000 0.00000 -0.00001 -0.00001 3.14121 D100 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D101 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D103 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D104 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D105 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000264 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.626116D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733233 5.276112 7.319199 2 9 0 -1.124121 7.878338 3.771830 3 9 0 3.834274 9.718494 3.961297 4 8 0 3.139153 5.677380 4.877613 5 1 0 3.376255 5.429702 3.957912 6 7 0 5.318370 7.406718 0.969489 7 7 0 4.494882 6.002089 2.518927 8 7 0 4.996973 7.113128 3.110071 9 7 0 2.017028 7.547516 8.471829 10 7 0 -0.448364 9.374286 15.437606 11 6 0 4.707953 6.228375 1.237025 12 6 0 5.478157 7.936506 2.169339 13 6 0 4.934104 7.259997 4.554921 14 6 0 3.530496 6.987229 5.059298 15 6 0 2.380858 8.044491 4.920577 16 6 0 1.044655 7.520237 4.566576 17 6 0 0.090953 8.347776 4.105469 18 6 0 0.283563 9.778294 4.193667 19 6 0 1.559029 10.217552 4.182548 20 6 0 2.589649 9.395840 4.384421 21 6 0 3.039710 7.615071 6.291402 22 6 0 2.290616 6.927844 7.363303 23 6 0 1.090204 5.482060 8.895656 24 6 0 1.333295 6.743639 9.357390 25 6 0 0.942629 7.293541 10.668641 26 6 0 0.246594 6.522457 11.606400 27 6 0 -0.113288 7.052168 12.832543 28 6 0 0.220995 8.374226 13.142789 29 6 0 0.916045 9.154801 12.215151 30 6 0 1.270798 8.614329 10.991116 31 6 0 -0.149453 8.927604 14.412427 32 1 0 4.412987 5.519309 0.476833 33 1 0 5.925085 8.892338 2.399122 34 1 0 0.837718 6.466673 4.694955 35 1 0 -0.579290 10.398544 4.430210 36 1 0 3.646796 8.420225 6.691241 37 1 0 0.580675 4.667197 9.387360 38 1 0 -0.020313 5.496212 11.383055 39 1 0 -0.652282 6.446731 13.551828 40 1 0 1.174955 10.179372 12.455882 41 1 0 1.809124 9.212590 10.267147 42 1 0 5.278857 8.256566 4.810867 43 1 0 5.595442 6.522441 5.016066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245940 0.000000 3 F 5.951860 5.292235 0.000000 4 O 2.845869 4.923666 4.201599 0.000000 5 H 3.744511 5.126777 4.313181 0.981536 0.000000 6 N 7.596809 7.041395 4.061744 4.797190 4.075669 7 N 5.585371 6.055021 4.040854 2.739862 1.910401 8 N 5.634127 6.204133 2.977312 2.938890 2.485857 9 N 2.562883 5.662708 5.325451 4.204160 5.167987 10 N 9.352161 11.780698 12.254188 11.749504 12.726777 11 C 6.837296 6.569681 4.512859 4.002326 3.132814 12 C 6.900957 6.794221 3.014788 4.231943 3.728411 13 C 4.671468 6.139843 2.757938 2.414676 2.476549 14 C 3.356372 4.910918 2.959340 1.379081 1.913827 15 C 3.719775 3.692168 2.415558 2.485976 2.958828 16 C 3.617620 2.337403 3.602869 2.807096 3.190167 17 C 4.739226 1.344653 3.988998 4.125378 4.396606 18 C 5.669227 2.401948 3.558809 5.043776 5.341403 19 C 5.855489 3.583281 2.339818 4.857270 5.126039 20 C 5.130159 4.058346 1.353599 3.791061 4.065823 21 C 2.869491 4.873915 3.238072 2.400695 3.214697 22 C 1.743800 5.046043 4.663073 2.909008 3.875530 23 C 1.714968 6.074453 7.058696 4.514533 5.441516 24 C 2.543188 6.206844 6.649998 4.946355 5.920682 25 C 3.989215 7.223535 7.696133 6.400992 7.377691 26 C 4.705695 8.068319 9.029601 7.372763 8.335963 27 C 6.079554 9.154282 10.069337 8.703409 9.673076 28 C 6.767523 9.479985 9.958043 9.170701 10.148293 29 C 6.299394 8.779597 8.772680 8.418678 9.386746 30 C 4.984026 7.641689 7.563659 7.035008 8.002548 31 C 8.197059 10.736538 11.212569 10.596771 11.574231 32 H 7.352429 6.861603 5.487217 4.584159 3.633284 33 H 7.406475 7.252850 2.737593 4.923443 4.573424 34 H 3.017622 2.587232 4.482403 2.439867 2.839492 35 H 6.319282 2.661154 4.490200 6.026307 6.368579 36 H 3.733832 5.619453 3.028736 3.327183 4.060481 37 H 2.444679 6.689689 8.095904 5.282432 6.154315 38 H 4.431511 8.051315 9.368457 7.234350 8.165406 39 H 6.775447 9.895478 11.082053 9.497835 10.454984 40 H 7.123141 9.273256 8.913044 9.030845 9.981012 41 H 4.918538 7.250745 6.642358 6.581320 7.521476 42 H 5.267474 6.497752 2.223920 3.351864 3.512633 43 H 4.666306 6.967001 3.798553 2.601279 2.690457 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197792 6.630622 6.149570 0.000000 10 N 15.698821 14.237264 13.665016 7.611656 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431813 12 C 1.321305 2.197955 1.339576 7.200840 14.602663 13 C 3.608948 2.433212 1.453655 4.892256 12.323718 14 C 4.483191 2.890334 2.442518 3.774900 11.368318 15 C 4.964558 3.795844 3.315031 3.604268 10.971816 16 C 5.587178 4.289721 4.231780 4.024582 11.128607 17 C 6.168132 5.235834 5.155987 4.838934 11.391309 18 C 6.431872 5.899126 5.522094 5.126787 11.274977 19 C 5.688337 5.399721 4.754693 5.073144 11.463728 20 C 4.802529 4.315962 3.553864 4.522290 11.463110 21 C 5.792967 4.353252 3.768779 2.409295 9.945579 22 C 7.090661 5.402203 5.044669 1.299105 8.870257 23 C 9.187264 7.247410 7.169116 2.303202 7.766191 24 C 9.310069 7.570344 7.251762 1.377653 6.860295 25 C 10.641122 8.983552 8.579175 2.458622 5.385850 26 C 11.817306 10.044945 9.752057 3.743090 4.826389 27 C 13.052229 11.344981 10.983850 4.878467 3.505832 28 C 13.232858 11.694426 11.182833 5.072184 2.591206 29 C 12.202507 10.805759 10.184542 4.219951 3.506280 30 C 10.875393 9.433796 8.845839 2.835799 4.827455 31 C 14.591873 13.099001 12.550748 6.472170 1.157525 32 H 2.150522 2.099984 3.132928 8.589191 16.196244 33 H 2.149191 3.226975 2.128950 7.345694 14.520854 34 H 5.902460 4.280863 4.497684 4.101679 11.203248 35 H 7.463914 6.980619 6.605410 5.586047 11.055723 36 H 6.046470 4.896410 4.044287 2.566760 9.704611 37 H 10.040482 8.017377 8.055472 3.346273 7.734409 38 H 11.857231 9.960706 9.809681 4.102906 5.626906 39 H 13.960140 12.182607 11.890688 5.843229 3.488312 40 H 12.521690 11.278949 10.552434 4.848550 3.489127 41 H 10.100615 8.806562 8.111342 2.457410 5.644116 42 H 3.934461 3.309119 2.068724 4.954283 12.123446 43 H 4.151326 2.778076 2.083242 5.079184 12.380190 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070877 3.611976 1.516218 0.000000 15 C 4.720403 4.144181 2.695961 1.568029 0.000000 16 C 5.116109 5.057268 3.898163 2.589648 1.478376 17 C 5.834083 5.739312 4.984113 3.819860 2.449499 18 C 6.396787 5.871447 5.300930 4.368287 2.816579 19 C 5.874126 4.961425 4.502990 3.884630 2.437679 20 C 4.942281 3.921698 3.176061 2.672463 1.468741 21 C 5.500244 4.800078 2.594258 1.467357 1.580395 22 C 6.622995 6.176979 3.871094 2.617110 2.687369 23 C 8.502925 8.397724 6.064538 4.789385 4.902356 24 C 8.808753 8.382773 6.024630 4.833282 4.740771 25 C 10.211152 9.655183 7.301410 6.185112 5.972660 26 C 11.292217 10.882413 8.499417 7.339249 7.181358 27 C 12.584874 12.072706 9.697340 8.585145 8.354919 28 C 12.902894 12.175629 9.859330 8.844172 8.507555 29 C 11.977554 11.100245 8.855180 7.920856 7.522584 30 C 10.613628 9.797197 7.528522 6.552874 6.197450 31 C 14.299351 13.510939 11.215788 10.236606 9.862939 32 H 1.080589 3.137197 4.464567 4.892093 5.500269 33 H 3.150964 1.079889 2.879938 4.054631 4.431493 34 H 5.195459 5.483869 4.174848 2.766727 2.218490 35 H 7.452629 6.918514 6.345356 5.378025 3.813725 36 H 5.973167 4.902597 2.750846 2.174911 2.208851 37 H 9.268207 9.315231 7.001959 5.728535 5.882085 38 H 11.217597 11.003670 8.618620 7.404139 7.350032 39 H 13.432579 13.013944 10.621368 9.482132 9.287156 40 H 12.407869 11.373696 9.223836 8.393319 7.924187 41 H 9.942427 8.981352 6.797621 5.919210 5.502467 42 H 4.148715 2.668300 1.085132 2.174787 2.907819 43 H 3.892976 3.180753 1.092709 2.117049 3.557992 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743038 4.083672 3.662320 2.647692 22 C 3.118498 4.179498 4.711679 4.634070 3.879970 23 C 4.785100 5.670690 6.420047 6.697617 6.157699 24 C 4.861925 5.630217 6.080715 6.236827 5.774341 25 C 6.107127 6.701641 6.966610 7.141372 6.828160 26 C 7.154830 7.721398 8.096324 8.395821 8.118080 27 C 8.359793 8.825086 9.067493 9.361556 9.174391 28 C 8.657895 9.038294 9.058813 9.245221 9.130346 29 C 7.822343 8.191399 8.070501 8.128074 8.011204 30 C 6.520958 6.991082 6.966689 7.000715 6.782223 31 C 10.017353 10.326053 10.263246 10.451474 10.405904 32 H 5.663512 6.312464 7.000425 6.629546 5.798387 33 H 5.513539 6.102890 5.985990 4.898902 3.914084 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181819 1.088659 2.160210 3.324107 36 H 3.477832 4.397213 4.403812 3.725949 2.718603 37 H 5.620949 6.456381 7.292875 7.671615 7.171153 38 H 7.189939 7.817100 8.373522 8.754009 8.426143 39 H 9.206887 9.664371 9.977489 10.338878 10.161137 40 H 8.326412 8.617378 8.319834 8.282333 8.231876 41 H 5.995414 6.454944 6.287648 6.172102 5.937110 42 H 4.304686 5.236435 5.258284 4.251749 2.951549 43 H 4.680523 5.870301 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615457 2.219634 1.365238 0.000000 25 C 4.864294 3.588324 2.539039 1.474583 0.000000 26 C 6.102828 4.727181 3.023613 2.507566 1.399438 27 C 7.283185 5.975517 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120047 4.128594 3.772887 2.484442 1.398630 31 C 8.822956 7.722896 6.621426 5.702775 4.228325 32 H 6.331455 7.342473 9.050904 9.478807 10.911657 33 H 5.010653 6.458459 8.786980 8.609235 9.786009 34 H 2.952327 3.073056 4.321933 4.696872 6.031554 35 H 4.930408 5.374491 6.848302 6.425995 7.132692 36 H 1.084756 2.125581 4.475313 3.907886 4.939803 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869495 5.064265 4.650159 3.401998 40 H 6.932082 6.144225 5.894670 4.629254 3.402385 41 H 4.457910 3.726153 4.039145 2.673910 2.143539 42 H 2.759942 4.148496 6.475199 6.207035 7.351450 43 H 3.058118 4.073787 6.035791 6.087849 7.361716 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398512 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384276 0.000000 31 C 3.716904 2.452468 1.433680 2.452534 3.717610 32 H 11.926123 13.247657 13.643672 12.776288 11.401871 33 H 11.074094 12.194443 12.175034 11.023329 9.775584 34 H 6.936902 8.213864 8.682453 7.986584 6.666456 35 H 8.197795 9.056191 8.980386 8.024228 7.046399 36 H 6.270701 7.329762 7.304841 6.205658 4.916500 37 H 2.911655 4.247230 5.289109 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631922 9.740282 9.747653 8.640855 7.374823 43 H 8.487795 9.693684 9.917530 8.980695 7.666796 31 32 33 34 35 31 C 0.000000 32 H 15.054339 0.000000 33 H 13.461825 4.166409 0.000000 34 H 10.072733 5.610045 6.085721 0.000000 35 H 10.099162 8.022403 6.978601 4.187793 0.000000 36 H 8.618913 6.900814 4.882189 3.961369 5.185153 37 H 6.628382 9.737053 9.759610 5.032181 7.665976 38 H 4.579107 11.772866 11.295684 6.812392 8.525688 39 H 2.673612 14.052493 13.176706 8.981352 9.941129 40 H 2.673770 13.255137 11.196366 8.609870 8.218079 41 H 4.593537 10.782889 8.885354 6.287529 6.417230 42 H 11.050195 5.198669 2.576495 4.789663 6.249069 43 H 11.272986 4.796782 3.545909 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634053 2.243045 0.000000 39 H 8.333331 4.693582 2.450805 0.000000 40 H 6.514268 6.336645 4.950920 4.297965 0.000000 41 H 4.097803 4.789959 4.289937 4.949507 2.475358 42 H 2.495238 7.476682 8.882252 10.717197 8.887376 43 H 3.194528 6.906375 8.551513 10.578233 9.394930 41 42 43 41 H 0.000000 42 H 6.536362 0.000000 43 H 7.010489 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202190 0.0637652 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4150682690 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000054 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1735. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2656 579. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1735. Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 1143 252. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001023 0.000000021 -0.000000515 2 9 0.000000596 0.000001900 -0.000000475 3 9 0.000001436 -0.000000041 0.000000654 4 8 -0.000000416 0.000000044 -0.000000358 5 1 -0.000000369 0.000000027 -0.000000134 6 7 0.000000881 -0.000000101 0.000000273 7 7 0.000000121 -0.000000027 0.000000044 8 7 0.000000463 -0.000000388 0.000000542 9 7 -0.000000327 -0.000000234 -0.000000041 10 7 -0.000000586 -0.000000696 -0.000000313 11 6 0.000000327 -0.000000017 0.000000217 12 6 0.000000839 -0.000000541 0.000000643 13 6 0.000000138 -0.000000610 0.000000353 14 6 -0.000000093 -0.000000273 0.000000116 15 6 0.000000647 0.000000331 0.000000119 16 6 0.000000254 0.000000987 -0.000000171 17 6 0.000000849 0.000001349 -0.000000186 18 6 0.000001397 0.000001300 0.000000176 19 6 0.000001358 0.000000831 0.000000378 20 6 0.000000974 0.000000174 0.000000414 21 6 0.000000253 -0.000000270 0.000000168 22 6 -0.000000389 -0.000000113 -0.000000087 23 6 -0.000001050 0.000000099 -0.000000636 24 6 -0.000000778 -0.000000098 -0.000000262 25 6 -0.000000704 -0.000000190 -0.000000260 26 6 -0.000001137 -0.000000097 -0.000000595 27 6 -0.000001139 -0.000000104 -0.000000375 28 6 -0.000000712 -0.000000465 -0.000000151 29 6 -0.000000265 -0.000000476 0.000000176 30 6 -0.000000263 -0.000000550 0.000000018 31 6 -0.000000707 -0.000000380 0.000000084 32 1 0.000000212 0.000000335 -0.000000058 33 1 0.000001245 -0.000000611 0.000000882 34 1 -0.000000091 0.000000922 -0.000000440 35 1 0.000001566 0.000001557 0.000000069 36 1 0.000000368 -0.000000552 0.000000419 37 1 -0.000001561 0.000000150 -0.000000815 38 1 -0.000001585 0.000000018 -0.000000757 39 1 -0.000001543 -0.000000118 -0.000000682 40 1 0.000000167 -0.000000688 0.000000349 41 1 0.000000142 -0.000000489 0.000000237 42 1 0.000000600 -0.000000865 0.000000629 43 1 -0.000000092 -0.000001051 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001900 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000039 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 108 141 DE= -1.59D-11 DEPred=-1.63D-11 R= 9.79D-01 Trust test= 9.79D-01 RLast= 1.78D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00120 0.00230 0.00405 0.00434 0.00960 Eigenvalues --- 0.01188 0.01518 0.01556 0.01620 0.01830 Eigenvalues --- 0.01872 0.01962 0.02022 0.02060 0.02109 Eigenvalues --- 0.02126 0.02168 0.02173 0.02186 0.02216 Eigenvalues --- 0.02224 0.02235 0.02268 0.02321 0.02443 Eigenvalues --- 0.02476 0.02544 0.02588 0.02648 0.02837 Eigenvalues --- 0.03369 0.03713 0.04147 0.05359 0.05624 Eigenvalues --- 0.05757 0.05938 0.06608 0.06695 0.07551 Eigenvalues --- 0.07764 0.08675 0.09187 0.10413 0.12667 Eigenvalues --- 0.13287 0.14543 0.15658 0.15894 0.15960 Eigenvalues --- 0.15999 0.16007 0.16022 0.16044 0.16117 Eigenvalues --- 0.16673 0.17798 0.19998 0.20536 0.21404 Eigenvalues --- 0.22023 0.22442 0.22911 0.23125 0.24005 Eigenvalues --- 0.24118 0.24347 0.24515 0.24628 0.24994 Eigenvalues --- 0.25219 0.25895 0.26240 0.27440 0.28494 Eigenvalues --- 0.29470 0.29778 0.31049 0.31909 0.32390 Eigenvalues --- 0.33165 0.33917 0.34465 0.35043 0.35148 Eigenvalues --- 0.35334 0.35379 0.35422 0.35478 0.35541 Eigenvalues --- 0.35609 0.35683 0.35850 0.35977 0.36015 Eigenvalues --- 0.36078 0.36201 0.36686 0.40739 0.42354 Eigenvalues --- 0.42757 0.43810 0.44562 0.46051 0.46580 Eigenvalues --- 0.46894 0.48127 0.48378 0.49325 0.49877 Eigenvalues --- 0.51246 0.51570 0.52455 0.52807 0.53949 Eigenvalues --- 0.54922 0.56472 0.57231 0.59364 0.60732 Eigenvalues --- 0.64936 0.67538 1.39323 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-1.60556882D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.19664111D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003604 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R4 2.55793 0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 -0.00000 0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 -0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 -0.00000 0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96314 -0.00000 0.00000 0.00000 0.00000 2.96315 R22 2.77290 -0.00000 0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 0.00000 0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 0.00000 0.00000 -0.00000 -0.00000 2.77552 R25 2.98651 0.00000 0.00000 0.00000 0.00000 2.98652 R26 2.54025 -0.00000 0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 0.00000 0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 -0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 -0.00000 0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 0.00000 0.00000 0.00000 0.00000 2.51989 R32 2.79168 -0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 -0.00000 0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 -0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79617 0.00000 0.00000 0.00000 0.00000 1.79617 A5 1.90787 -0.00000 0.00000 -0.00000 -0.00000 1.90787 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 0.00000 0.00000 0.00000 0.00000 1.99788 A10 2.15941 -0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 -0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 -0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88966 0.00000 0.00000 0.00000 0.00000 1.88966 A17 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A18 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A19 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A20 1.90505 -0.00000 0.00000 -0.00000 -0.00000 1.90505 A21 1.97114 0.00000 0.00000 0.00000 0.00000 1.97114 A22 2.00502 0.00000 0.00000 0.00000 0.00000 2.00502 A23 2.00656 0.00000 0.00000 0.00000 0.00000 2.00656 A24 2.12703 -0.00000 0.00000 -0.00000 -0.00000 2.12703 A25 2.10828 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2.10873 A44 2.18929 0.00000 0.00000 0.00000 0.00000 2.18929 A45 2.02629 0.00000 0.00000 0.00000 0.00000 2.02629 A46 2.14644 -0.00000 0.00000 -0.00000 -0.00000 2.14644 A47 1.92981 -0.00000 0.00000 0.00000 0.00000 1.92981 A48 1.94080 -0.00000 0.00000 0.00000 0.00000 1.94080 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19489 0.00000 0.00000 -0.00000 -0.00000 2.19489 A51 2.09906 -0.00000 0.00000 0.00000 0.00000 2.09906 A52 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A53 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A54 2.24915 -0.00000 0.00000 -0.00000 -0.00000 2.24915 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07772 -0.00000 0.00000 -0.00000 -0.00000 2.07772 A57 2.21202 0.00000 0.00000 0.00000 0.00000 2.21202 A58 2.12018 0.00000 0.00000 0.00000 0.00000 2.12018 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07434 -0.00000 0.00000 -0.00000 -0.00000 2.07434 A61 2.10873 0.00000 0.00000 -0.00000 -0.00000 2.10873 A62 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A66 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A67 2.09400 -0.00000 0.00000 -0.00000 -0.00000 2.09400 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09017 0.00000 0.00000 -0.00000 -0.00000 2.09017 A71 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A72 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 0.00000 -0.00000 -0.00000 2.07645 A75 2.09790 -0.00000 0.00000 0.00000 0.00000 2.09790 A76 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00920 -0.00000 0.00000 -0.00000 -0.00000 0.00920 D2 3.12517 0.00000 0.00000 -0.00000 -0.00000 3.12516 D3 -0.00783 0.00000 0.00000 0.00000 0.00000 -0.00783 D4 3.14004 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0.00000 -2.56368 D41 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 D42 -0.07523 0.00000 0.00000 0.00000 0.00000 -0.07523 D43 0.10053 -0.00000 0.00000 -0.00000 -0.00000 0.10052 D44 2.67384 -0.00000 0.00000 -0.00000 -0.00000 2.67384 D45 -2.36174 -0.00000 0.00000 -0.00000 -0.00000 -2.36174 D46 0.21157 -0.00000 0.00000 -0.00000 -0.00000 0.21157 D47 -2.85263 -0.00000 0.00000 0.00000 0.00000 -2.85263 D48 0.30341 -0.00000 0.00000 -0.00000 -0.00000 0.30341 D49 -0.25728 0.00000 0.00000 0.00000 0.00000 -0.25728 D50 2.89876 0.00000 0.00000 0.00000 0.00000 2.89876 D51 2.32185 0.00000 0.00000 0.00000 0.00000 2.32185 D52 -0.80530 -0.00000 0.00000 0.00000 0.00000 -0.80530 D53 0.03046 -0.00000 0.00000 -0.00000 -0.00000 0.03046 D54 3.04216 0.00000 0.00000 -0.00000 -0.00000 3.04216 D55 -2.52106 -0.00000 0.00000 -0.00000 -0.00000 -2.52106 D56 0.49065 -0.00000 0.00000 -0.00000 -0.00000 0.49064 D57 1.19109 -0.00000 0.00000 -0.00000 -0.00000 1.19109 D58 -2.08039 0.00000 0.00000 -0.00000 -0.00000 -2.08039 D59 -0.21495 -0.00000 0.00000 -0.00000 -0.00000 -0.21495 D60 -2.56676 0.00000 0.00000 -0.00000 -0.00000 -2.56676 D61 2.31334 -0.00000 0.00000 -0.00000 -0.00000 2.31334 D62 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D63 3.13312 -0.00000 0.00000 -0.00000 -0.00000 3.13312 D64 -0.20402 -0.00000 0.00000 -0.00000 -0.00000 -0.20402 D65 -0.02306 0.00000 0.00000 0.00000 0.00000 -0.02306 D66 2.92299 0.00000 0.00000 0.00000 0.00000 2.92299 D67 -2.84909 0.00000 0.00000 -0.00000 -0.00000 -2.84909 D68 0.46852 -0.00000 0.00000 -0.00000 -0.00000 0.46852 D69 0.48412 0.00000 0.00000 0.00000 0.00000 0.48412 D70 -2.48146 -0.00000 0.00000 -0.00000 -0.00000 -2.48146 D71 -0.25695 -0.00000 0.00000 -0.00000 -0.00000 -0.25695 D72 2.69625 0.00000 0.00000 0.00000 0.00000 2.69625 D73 2.76717 0.00000 0.00000 0.00000 0.00000 2.76717 D74 -0.24004 -0.00000 0.00000 0.00000 0.00000 -0.24004 D75 -0.09100 0.00000 0.00000 0.00001 0.00001 -0.09099 D76 3.02348 0.00000 0.00000 0.00001 0.00001 3.02348 D77 1.24801 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0.00000 0.00000 0.00000 0.00015 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00022 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14121 0.00000 0.00000 0.00001 0.00001 3.14122 D100 -0.00026 -0.00000 0.00000 0.00000 0.00000 -0.00025 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D103 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 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 0.000204 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.304334D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733260 5.276106 7.319209 2 9 0 -1.124127 7.878313 3.771841 3 9 0 3.834258 9.718501 3.961294 4 8 0 3.139164 5.677382 4.877614 5 1 0 3.376275 5.429700 3.957916 6 7 0 5.318356 7.406723 0.969483 7 7 0 4.494901 6.002086 2.518931 8 7 0 4.996973 7.113136 3.110068 9 7 0 2.017027 7.547519 8.471827 10 7 0 -0.448364 9.374287 15.437605 11 6 0 4.707962 6.228370 1.237027 12 6 0 5.478138 7.936519 2.169331 13 6 0 4.934105 7.260011 4.554917 14 6 0 3.530499 6.987234 5.059297 15 6 0 2.380855 8.044490 4.920578 16 6 0 1.044655 7.520227 4.566582 17 6 0 0.090946 8.347758 4.105476 18 6 0 0.283547 9.778278 4.193671 19 6 0 1.559010 10.217544 4.182547 20 6 0 2.589636 9.395839 4.384419 21 6 0 3.039713 7.615074 6.291402 22 6 0 2.290623 6.927844 7.363304 23 6 0 1.090227 5.482054 8.895663 24 6 0 1.333301 6.743640 9.357390 25 6 0 0.942629 7.293544 10.668639 26 6 0 0.246536 6.522480 11.606372 27 6 0 -0.113345 7.052191 12.832515 28 6 0 0.220994 8.374229 13.142786 29 6 0 0.916100 9.154783 12.215174 30 6 0 1.270853 8.614312 10.991139 31 6 0 -0.149453 8.927606 14.412425 32 1 0 4.413006 5.519295 0.476839 33 1 0 5.925048 8.892360 2.399108 34 1 0 0.837724 6.466662 4.694963 35 1 0 -0.579310 10.398523 4.430214 36 1 0 3.646795 8.420231 6.691238 37 1 0 0.580712 4.667187 9.387373 38 1 0 -0.020420 5.496253 11.383004 39 1 0 -0.652386 6.446770 13.551779 40 1 0 1.175054 10.179338 12.455925 41 1 0 1.809223 9.212557 10.267189 42 1 0 5.278850 8.256583 4.810859 43 1 0 5.595449 6.522461 5.016065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245947 0.000000 3 F 5.951862 5.292236 0.000000 4 O 2.845869 4.923665 4.201600 0.000000 5 H 3.744513 5.126787 4.313186 0.981536 0.000000 6 N 7.596805 7.041391 4.061748 4.797185 4.075663 7 N 5.585371 6.055038 4.040867 2.739862 1.910400 8 N 5.634125 6.204136 2.977318 2.938888 2.485853 9 N 2.562883 5.662697 5.325448 4.204161 5.167989 10 N 9.352161 11.780690 12.254185 11.749505 12.726778 11 C 6.837294 6.569692 4.512871 4.002323 3.132810 12 C 6.900952 6.794212 3.014786 4.231937 3.728405 13 C 4.671466 6.139843 2.757939 2.414676 2.476546 14 C 3.356371 4.910917 2.959341 1.379081 1.913828 15 C 3.719779 3.692168 2.415558 2.485976 2.958835 16 C 3.617625 2.337402 3.602870 2.807096 3.190177 17 C 4.739233 1.344653 3.988999 4.125378 4.396615 18 C 5.669234 2.401948 3.558809 5.043776 5.341412 19 C 5.855495 3.583282 2.339818 4.857270 5.126047 20 C 5.130163 4.058346 1.353599 3.791061 4.065829 21 C 2.869491 4.873915 3.238072 2.400695 3.214699 22 C 1.743800 5.046040 4.663073 2.909009 3.875532 23 C 1.714968 6.074453 7.058696 4.514534 5.441517 24 C 2.543188 6.206835 6.649995 4.946356 5.920685 25 C 3.989215 7.223522 7.696130 6.400994 7.377693 26 C 4.705695 8.068264 9.029591 7.372766 8.335965 27 C 6.079555 9.154233 10.069327 8.703412 9.673079 28 C 6.767523 9.479974 9.958039 9.170702 10.148295 29 C 6.299394 8.779623 8.772683 8.418677 9.386747 30 C 4.984026 7.641720 7.563663 7.035008 8.002549 31 C 8.197059 10.736528 11.212565 10.596772 11.574233 32 H 7.352428 6.861621 5.487232 4.584156 3.633281 33 H 7.406468 7.252831 2.737579 4.923437 4.573417 34 H 3.017627 2.587232 4.482404 2.439867 2.839502 35 H 6.319290 2.661154 4.490200 6.026308 6.368588 36 H 3.733830 5.619453 3.028736 3.327183 4.060482 37 H 2.444679 6.689694 8.095904 5.282433 6.154316 38 H 4.431512 8.051223 9.368442 7.234355 8.165409 39 H 6.775448 9.895405 11.082039 9.497839 10.454987 40 H 7.123141 9.273310 8.913052 9.030844 9.981012 41 H 4.918537 7.250814 6.642369 6.581317 7.521476 42 H 5.267472 6.497750 2.223918 3.351864 3.512630 43 H 4.666302 6.967002 3.798553 2.601281 2.690453 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197790 6.630625 6.149571 0.000000 10 N 15.698818 14.237266 13.665016 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431814 12 C 1.321305 2.197955 1.339576 7.200837 14.602660 13 C 3.608948 2.433211 1.453655 4.892258 12.323718 14 C 4.483189 2.890337 2.442517 3.774901 11.368317 15 C 4.964555 3.795855 3.315032 3.604264 10.971814 16 C 5.587175 4.289735 4.231782 4.024573 11.128602 17 C 6.168129 5.235850 5.155990 4.838925 11.391302 18 C 6.431870 5.899142 5.522098 5.126778 11.274970 19 C 5.688336 5.399737 4.754698 5.073138 11.463724 20 C 4.802529 4.315975 3.553868 4.522286 11.463107 21 C 5.792965 4.353256 3.768778 2.409295 9.945579 22 C 7.090658 5.402205 5.044668 1.299105 8.870257 23 C 9.187260 7.247410 7.169115 2.303202 7.766191 24 C 9.310066 7.570346 7.251762 1.377653 6.860295 25 C 10.641119 8.983554 8.579175 2.458622 5.385850 26 C 11.817303 10.044949 9.752062 3.743089 4.826389 27 C 13.052226 11.344985 10.983854 4.878467 3.505832 28 C 13.232856 11.694428 11.182834 5.072184 2.591206 29 C 12.202505 10.805760 10.184537 4.219951 3.506280 30 C 10.875391 9.433797 8.845834 2.835799 4.827455 31 C 14.591871 13.099004 12.550748 6.472170 1.157525 32 H 2.150521 2.099984 3.132929 8.589193 16.196246 33 H 2.149191 3.226975 2.128950 7.345688 14.520848 34 H 5.902455 4.280875 4.497685 4.101671 11.203243 35 H 7.463912 6.980636 6.605413 5.586038 11.055716 36 H 6.046469 4.896413 4.044287 2.566762 9.704611 37 H 10.040478 8.017377 8.055469 3.346273 7.734409 38 H 11.857228 9.960712 9.809690 4.102906 5.626906 39 H 13.960137 12.182612 11.890695 5.843229 3.488311 40 H 12.521689 11.278949 10.552427 4.848549 3.489127 41 H 10.100613 8.806560 8.111332 2.457409 5.644116 42 H 3.934462 3.309119 2.068724 4.954285 12.123446 43 H 4.151328 2.778070 2.083241 5.079186 12.380189 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070877 3.611972 1.516218 0.000000 15 C 4.720409 4.144174 2.695960 1.568029 0.000000 16 C 5.116117 5.057260 3.898163 2.589647 1.478376 17 C 5.834093 5.739304 4.984113 3.819860 2.449499 18 C 6.396799 5.871439 5.300930 4.368287 2.816579 19 C 5.874138 4.961418 4.502991 3.884632 2.437680 20 C 4.942291 3.921693 3.176061 2.672464 1.468741 21 C 5.500246 4.800074 2.594257 1.467357 1.580396 22 C 6.622995 6.176976 3.871094 2.617110 2.687369 23 C 8.502923 8.397720 6.064537 4.789384 4.902357 24 C 8.808753 8.382770 6.024631 4.833283 4.740768 25 C 10.211152 9.655180 7.301411 6.185112 5.972657 26 C 11.292216 10.882413 8.499428 7.339250 7.181342 27 C 12.584873 12.072705 9.697349 8.585147 8.354906 28 C 12.902895 12.175626 9.859330 8.844172 8.507552 29 C 11.977555 11.100240 8.855171 7.920854 7.522592 30 C 10.613629 9.797190 7.528512 6.552872 6.197460 31 C 14.299352 13.510936 11.215788 10.236605 9.862937 32 H 1.080589 3.137197 4.464567 4.892094 5.500278 33 H 3.150964 1.079889 2.879939 4.054624 4.431478 34 H 5.195464 5.483861 4.174847 2.766726 2.218490 35 H 7.452641 6.918506 6.345356 5.378026 3.813725 36 H 5.973169 4.902595 2.750844 2.174911 2.208852 37 H 9.268205 9.315226 7.001956 5.728534 5.882087 38 H 11.217595 11.003673 8.618639 7.404142 7.350006 39 H 13.432577 13.013946 10.621382 9.482134 9.287136 40 H 12.407871 11.373688 9.223820 8.393316 7.924203 41 H 9.942429 8.981343 6.797601 5.919206 5.502490 42 H 4.148715 2.668301 1.085132 2.174787 2.907817 43 H 3.892974 3.180757 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411875 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638988 3.743037 4.083672 3.662322 2.647693 22 C 3.118495 4.179496 4.711677 4.634069 3.879969 23 C 4.785099 5.670690 6.420047 6.697618 6.157699 24 C 4.861918 5.630209 6.080708 6.236823 5.774338 25 C 6.107119 6.701631 6.966600 7.141365 6.828155 26 C 7.154798 7.721353 8.096279 8.395789 8.118061 27 C 8.359766 8.825047 9.067453 9.361527 9.174373 28 C 8.657888 9.038285 9.058805 9.245214 9.130342 29 C 7.822357 8.191421 8.070526 8.128093 8.011214 30 C 6.520976 6.991108 6.966718 7.000737 6.782236 31 C 10.017347 10.326046 10.263239 10.451468 10.405900 32 H 5.663525 6.312481 7.000443 6.629563 5.798401 33 H 5.513523 6.102871 5.985970 4.898883 3.914068 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477831 4.397214 4.403813 3.725951 2.718604 37 H 5.620953 6.456386 7.292881 7.671620 7.171156 38 H 7.189887 7.817027 8.373449 8.753958 8.426112 39 H 9.206847 9.664313 9.977430 10.338835 10.161112 40 H 8.326441 8.617423 8.319885 8.282371 8.231897 41 H 5.995454 6.455003 6.287715 6.172153 5.937139 42 H 4.304684 5.236433 5.258282 4.251747 2.951547 43 H 4.680523 5.870301 6.284343 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365237 0.000000 25 C 4.864294 3.588323 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975517 4.405987 3.776835 2.419854 28 C 7.447346 6.306965 5.211362 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621427 5.702775 4.228325 32 H 6.331458 7.342474 9.050904 9.478808 10.911658 33 H 5.010645 6.458452 8.786974 8.609229 9.786003 34 H 2.952325 3.073052 4.321932 4.696865 6.031546 35 H 4.930409 5.374490 6.848303 6.425987 7.132682 36 H 1.084756 2.125581 4.475312 3.907887 4.939804 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724079 2.737087 2.160564 39 H 8.228585 6.869495 5.064266 4.650159 3.401998 40 H 6.932082 6.144225 5.894670 4.629254 3.402385 41 H 4.457908 3.726152 4.039144 2.673909 2.143539 42 H 2.759941 4.148496 6.475198 6.207036 7.351452 43 H 3.058115 4.073787 6.035789 6.087851 7.361718 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384276 0.000000 31 C 3.716904 2.452468 1.433680 2.452534 3.717610 32 H 11.926121 13.247655 13.643674 12.776292 11.401875 33 H 11.074093 12.194441 12.175028 11.023320 9.775573 34 H 6.936872 8.213838 8.682447 7.986596 6.666471 35 H 8.197742 9.056143 8.980377 8.024260 7.046435 36 H 6.270707 7.329767 7.304841 6.205653 4.916494 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631934 9.740292 9.747654 8.640846 7.374813 43 H 8.487816 9.693701 9.917530 8.980679 7.666777 31 32 33 34 35 31 C 0.000000 32 H 15.054341 0.000000 33 H 13.461820 4.166409 0.000000 34 H 10.072727 5.610055 6.085707 0.000000 35 H 10.099154 8.022422 6.978581 4.187793 0.000000 36 H 8.618913 6.900817 4.882184 3.961367 5.185155 37 H 6.628383 9.737052 9.759604 5.032184 7.665983 38 H 4.579107 11.772861 11.295686 6.812342 8.525603 39 H 2.673611 14.052490 13.176707 8.981315 9.941058 40 H 2.673770 13.255144 11.196353 8.609895 8.218143 41 H 4.593538 10.782896 8.885339 6.287564 6.417311 42 H 11.050195 5.198670 2.576496 4.789661 6.249066 43 H 11.272985 4.796779 3.545916 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634063 2.243046 0.000000 39 H 8.333338 4.693583 2.450805 0.000000 40 H 6.514260 6.336645 4.950920 4.297964 0.000000 41 H 4.097790 4.789959 4.289936 4.949507 2.475359 42 H 2.495237 7.476680 8.882273 10.717213 8.887359 43 H 3.194524 6.906371 8.551550 10.578260 9.394901 41 42 43 41 H 0.000000 42 H 6.536340 0.000000 43 H 7.010452 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202189 0.0637652 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4150359971 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000044 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3002. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2831 1701. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2093. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2215 163. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000982 0.000000140 -0.000000513 2 9 0.000000606 0.000001923 -0.000000473 3 9 0.000001267 -0.000000139 0.000000672 4 8 -0.000000456 -0.000000036 -0.000000152 5 1 -0.000000407 0.000000097 -0.000000250 6 7 0.000000888 -0.000000125 0.000000632 7 7 0.000000011 -0.000000180 0.000000069 8 7 0.000000434 -0.000000383 0.000000237 9 7 -0.000000225 -0.000000238 -0.000000030 10 7 -0.000000679 -0.000000518 0.000000039 11 6 0.000000385 0.000000085 0.000000124 12 6 0.000000929 -0.000000362 0.000000530 13 6 0.000000292 -0.000000681 0.000000404 14 6 0.000000075 -0.000000165 0.000000116 15 6 0.000000439 0.000000266 0.000000130 16 6 0.000000384 0.000000861 -0.000000207 17 6 0.000000739 0.000001310 -0.000000172 18 6 0.000001261 0.000001293 0.000000057 19 6 0.000001607 0.000000745 0.000000422 20 6 0.000001204 0.000000366 0.000000432 21 6 0.000000065 -0.000000203 0.000000140 22 6 -0.000000334 -0.000000158 -0.000000117 23 6 -0.000001214 0.000000028 -0.000000552 24 6 -0.000000712 -0.000000149 -0.000000314 25 6 -0.000000728 -0.000000235 -0.000000236 26 6 -0.000001210 -0.000000132 -0.000000474 27 6 -0.000001172 -0.000000270 -0.000000505 28 6 -0.000000670 -0.000000384 -0.000000166 29 6 -0.000000202 -0.000000518 0.000000058 30 6 -0.000000229 -0.000000364 0.000000075 31 6 -0.000000643 -0.000000562 -0.000000224 32 1 0.000000189 0.000000309 -0.000000024 33 1 0.000001239 -0.000000690 0.000000842 34 1 -0.000000096 0.000000978 -0.000000427 35 1 0.000001492 0.000001588 0.000000120 36 1 0.000000374 -0.000000553 0.000000393 37 1 -0.000001578 0.000000169 -0.000000808 38 1 -0.000001537 0.000000025 -0.000000742 39 1 -0.000001507 -0.000000141 -0.000000661 40 1 0.000000137 -0.000000649 0.000000328 41 1 0.000000090 -0.000000499 0.000000256 42 1 0.000000611 -0.000000842 0.000000626 43 1 -0.000000136 -0.000001009 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001923 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000024 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 108 142 DE= 2.77D-11 DEPred=-1.30D-11 R=-2.13D+00 Trust test=-2.13D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00098 0.00231 0.00420 0.00433 0.00960 Eigenvalues --- 0.01188 0.01519 0.01553 0.01620 0.01830 Eigenvalues --- 0.01872 0.01963 0.02023 0.02060 0.02109 Eigenvalues --- 0.02126 0.02168 0.02173 0.02187 0.02217 Eigenvalues --- 0.02224 0.02235 0.02269 0.02322 0.02443 Eigenvalues --- 0.02476 0.02544 0.02587 0.02648 0.02838 Eigenvalues --- 0.03362 0.03714 0.04143 0.05366 0.05623 Eigenvalues --- 0.05762 0.05937 0.06608 0.06695 0.07553 Eigenvalues --- 0.07766 0.08678 0.09187 0.10416 0.12671 Eigenvalues --- 0.13287 0.14559 0.15668 0.15894 0.15962 Eigenvalues --- 0.15999 0.16007 0.16022 0.16044 0.16118 Eigenvalues --- 0.16690 0.17804 0.20000 0.20573 0.21411 Eigenvalues --- 0.22023 0.22453 0.22911 0.23129 0.24005 Eigenvalues --- 0.24113 0.24344 0.24520 0.24628 0.24994 Eigenvalues --- 0.25223 0.25896 0.26238 0.27438 0.28497 Eigenvalues --- 0.29466 0.29778 0.31042 0.31912 0.32391 Eigenvalues --- 0.33165 0.33918 0.34467 0.35043 0.35148 Eigenvalues --- 0.35334 0.35379 0.35422 0.35478 0.35541 Eigenvalues --- 0.35609 0.35690 0.35853 0.35979 0.36017 Eigenvalues --- 0.36085 0.36202 0.36686 0.40739 0.42354 Eigenvalues --- 0.42757 0.43827 0.44574 0.46051 0.46589 Eigenvalues --- 0.46894 0.48127 0.48377 0.49324 0.49894 Eigenvalues --- 0.51260 0.51582 0.52443 0.52806 0.53937 Eigenvalues --- 0.54916 0.56476 0.57224 0.59377 0.60759 Eigenvalues --- 0.64938 0.67541 1.39517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-7.93301377D-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: 0.56198 0.43802 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001630 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 -0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 0.00000 0.00000 -0.00000 0.00000 3.24082 R3 2.54103 0.00000 -0.00000 0.00000 -0.00000 2.54103 R4 2.55793 -0.00000 -0.00000 0.00000 -0.00000 2.55793 R5 1.85483 0.00000 0.00000 -0.00000 0.00000 1.85483 R6 2.60609 0.00000 0.00000 -0.00000 0.00000 2.60609 R7 2.55824 0.00000 -0.00000 0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 -0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 0.00000 2.49263 R11 2.53143 -0.00000 0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 0.00000 0.00000 -0.00000 0.00000 2.74701 R13 2.45495 0.00000 0.00000 -0.00000 0.00000 2.45495 R14 2.60339 0.00000 0.00000 -0.00000 0.00000 2.60339 R15 2.18741 0.00000 0.00000 -0.00000 0.00000 2.18741 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05060 0.00000 0.00000 -0.00000 0.00000 2.05060 R20 2.06492 -0.00000 -0.00000 0.00000 -0.00000 2.06492 R21 2.96315 -0.00000 -0.00000 -0.00000 -0.00000 2.96314 R22 2.77290 0.00000 0.00000 -0.00000 0.00000 2.77290 R23 2.79373 -0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 -0.00000 0.00000 -0.00000 0.00000 2.77552 R25 2.98652 -0.00000 -0.00000 0.00000 -0.00000 2.98651 R26 2.54025 0.00000 0.00000 -0.00000 0.00000 2.54025 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73277 0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 0.00000 -0.00000 0.00000 -0.00000 2.54930 R30 2.05727 0.00000 0.00000 0.00000 0.00000 2.05727 R31 2.51989 -0.00000 -0.00000 0.00000 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2.12018 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07434 0.00000 0.00000 -0.00000 0.00000 2.07434 A61 2.10873 -0.00000 0.00000 0.00000 0.00000 2.10873 A62 2.10157 -0.00000 -0.00000 0.00000 -0.00000 2.10157 A63 2.07288 0.00000 0.00000 -0.00000 0.00000 2.07288 A64 2.09030 -0.00000 -0.00000 0.00000 -0.00000 2.09030 A65 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09413 0.00000 0.00000 -0.00000 0.00000 2.09413 A67 2.09400 0.00000 0.00000 0.00000 0.00000 2.09400 A68 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 -0.00000 -0.00000 -0.00000 -0.00000 2.09528 A70 2.09017 -0.00000 0.00000 -0.00000 0.00000 2.09017 A71 2.09369 0.00000 0.00000 -0.00000 0.00000 2.09369 A72 2.09932 0.00000 -0.00000 0.00000 -0.00000 2.09932 A73 2.10883 -0.00000 -0.00000 0.00000 -0.00000 2.10883 A74 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A75 2.09790 0.00000 -0.00000 -0.00000 -0.00000 2.09790 A76 3.14156 0.00000 0.00000 -0.00000 0.00000 3.14156 A77 3.14184 0.00000 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-0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 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 0.000092 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.795313D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733249 5.276108 7.319205 2 9 0 -1.124124 7.878325 3.771838 3 9 0 3.834266 9.718498 3.961295 4 8 0 3.139159 5.677381 4.877613 5 1 0 3.376266 5.429700 3.957914 6 7 0 5.318362 7.406721 0.969485 7 7 0 4.494893 6.002087 2.518929 8 7 0 4.996973 7.113132 3.110069 9 7 0 2.017028 7.547518 8.471828 10 7 0 -0.448365 9.374286 15.437605 11 6 0 4.707958 6.228372 1.237026 12 6 0 5.478145 7.936513 2.169334 13 6 0 4.934105 7.260004 4.554918 14 6 0 3.530498 6.987232 5.059297 15 6 0 2.380856 8.044491 4.920578 16 6 0 1.044655 7.520232 4.566580 17 6 0 0.090949 8.347767 4.105474 18 6 0 0.283555 9.778286 4.193671 19 6 0 1.559019 10.217548 4.182548 20 6 0 2.589642 9.395840 4.384420 21 6 0 3.039712 7.615072 6.291402 22 6 0 2.290620 6.927844 7.363304 23 6 0 1.090218 5.482056 8.895660 24 6 0 1.333298 6.743639 9.357390 25 6 0 0.942629 7.293543 10.668640 26 6 0 0.246562 6.522469 11.606384 27 6 0 -0.113319 7.052181 12.832528 28 6 0 0.220994 8.374228 13.142787 29 6 0 0.916075 9.154791 12.215163 30 6 0 1.270828 8.614320 10.991128 31 6 0 -0.149454 8.927605 14.412425 32 1 0 4.412998 5.519300 0.476836 33 1 0 5.925063 8.892351 2.399114 34 1 0 0.837721 6.466667 4.694960 35 1 0 -0.579300 10.398533 4.430214 36 1 0 3.646797 8.420228 6.691239 37 1 0 0.580697 4.667191 9.387368 38 1 0 -0.020372 5.496234 11.383027 39 1 0 -0.652339 6.446752 13.551801 40 1 0 1.175009 10.179354 12.455905 41 1 0 1.809178 9.212572 10.267170 42 1 0 5.278853 8.256575 4.810862 43 1 0 5.595445 6.522452 5.016065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245944 0.000000 3 F 5.951861 5.292236 0.000000 4 O 2.845869 4.923665 4.201600 0.000000 5 H 3.744512 5.126783 4.313184 0.981536 0.000000 6 N 7.596807 7.041393 4.061746 4.797187 4.075665 7 N 5.585371 6.055032 4.040862 2.739862 1.910400 8 N 5.634126 6.204135 2.977316 2.938889 2.485854 9 N 2.562883 5.662700 5.325449 4.204161 5.167988 10 N 9.352161 11.780691 12.254186 11.749505 12.726778 11 C 6.837294 6.569689 4.512866 4.002324 3.132812 12 C 6.900954 6.794216 3.014786 4.231939 3.728407 13 C 4.671466 6.139843 2.757938 2.414676 2.476547 14 C 3.356371 4.910917 2.959341 1.379081 1.913828 15 C 3.719778 3.692168 2.415558 2.485976 2.958833 16 C 3.617623 2.337403 3.602870 2.807096 3.190174 17 C 4.739230 1.344653 3.988998 4.125378 4.396612 18 C 5.669231 2.401948 3.558809 5.043776 5.341408 19 C 5.855493 3.583282 2.339818 4.857270 5.126044 20 C 5.130161 4.058346 1.353599 3.791061 4.065827 21 C 2.869491 4.873915 3.238072 2.400695 3.214699 22 C 1.743800 5.046041 4.663073 2.909009 3.875531 23 C 1.714968 6.074453 7.058696 4.514534 5.441517 24 C 2.543188 6.206838 6.649997 4.946356 5.920684 25 C 3.989215 7.223526 7.696132 6.400993 7.377693 26 C 4.705695 8.068287 9.029596 7.372764 8.335964 27 C 6.079554 9.154253 10.069331 8.703411 9.673077 28 C 6.767523 9.479977 9.958041 9.170702 10.148295 29 C 6.299394 8.779609 8.772681 8.418677 9.386747 30 C 4.984026 7.641704 7.563661 7.035008 8.002548 31 C 8.197059 10.736530 11.212566 10.596772 11.574232 32 H 7.352429 6.861615 5.487226 4.584157 3.633283 33 H 7.406470 7.252838 2.737584 4.923439 4.573420 34 H 3.017625 2.587232 4.482404 2.439867 2.839498 35 H 6.319287 2.661154 4.490200 6.026307 6.368585 36 H 3.733831 5.619453 3.028736 3.327183 4.060482 37 H 2.444679 6.689692 8.095904 5.282433 6.154315 38 H 4.431511 8.051263 9.368449 7.234352 8.165408 39 H 6.775448 9.895436 11.082045 9.497838 10.454986 40 H 7.123141 9.273283 8.913048 9.030845 9.981012 41 H 4.918538 7.250781 6.642364 6.581318 7.521476 42 H 5.267473 6.497751 2.223919 3.351864 3.512631 43 H 4.666303 6.967002 3.798553 2.601280 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197790 6.630624 6.149571 0.000000 10 N 15.698819 14.237265 13.665016 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431814 12 C 1.321305 2.197955 1.339576 7.200838 14.602661 13 C 3.608948 2.433211 1.453655 4.892257 12.323718 14 C 4.483190 2.890336 2.442518 3.774900 11.368317 15 C 4.964556 3.795851 3.315032 3.604265 10.971814 16 C 5.587177 4.289730 4.231781 4.024576 11.128603 17 C 6.168130 5.235844 5.155989 4.838928 11.391303 18 C 6.431872 5.899137 5.522097 5.126781 11.274971 19 C 5.688337 5.399731 4.754696 5.073140 11.463724 20 C 4.802529 4.315970 3.553866 4.522287 11.463108 21 C 5.792965 4.353255 3.768779 2.409295 9.945579 22 C 7.090659 5.402204 5.044669 1.299105 8.870257 23 C 9.187262 7.247410 7.169115 2.303202 7.766191 24 C 9.310067 7.570346 7.251762 1.377653 6.860295 25 C 10.641121 8.983554 8.579175 2.458622 5.385850 26 C 11.817304 10.044947 9.752059 3.743090 4.826389 27 C 13.052227 11.344983 10.983852 4.878467 3.505832 28 C 13.232857 11.694427 11.182834 5.072184 2.591206 29 C 12.202506 10.805760 10.184540 4.219951 3.506280 30 C 10.875392 9.433797 8.845836 2.835799 4.827455 31 C 14.591872 13.099003 12.550748 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589193 16.196246 33 H 2.149191 3.226975 2.128950 7.345690 14.520850 34 H 5.902457 4.280871 4.497685 4.101674 11.203244 35 H 7.463913 6.980630 6.605412 5.586040 11.055717 36 H 6.046470 4.896412 4.044287 2.566761 9.704611 37 H 10.040479 8.017377 8.055470 3.346273 7.734409 38 H 11.857229 9.960710 9.809686 4.102906 5.626906 39 H 13.960138 12.182610 11.890692 5.843229 3.488312 40 H 12.521690 11.278949 10.552430 4.848550 3.489127 41 H 10.100614 8.806562 8.111337 2.457410 5.644116 42 H 3.934462 3.309119 2.068724 4.954285 12.123447 43 H 4.151327 2.778072 2.083241 5.079186 12.380190 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070877 3.611974 1.516218 0.000000 15 C 4.720407 4.144176 2.695960 1.568029 0.000000 16 C 5.116114 5.057263 3.898163 2.589647 1.478376 17 C 5.834090 5.739307 4.984113 3.819860 2.449499 18 C 6.396795 5.871442 5.300930 4.368287 2.816579 19 C 5.874134 4.961421 4.502990 3.884631 2.437680 20 C 4.942288 3.921695 3.176061 2.672463 1.468741 21 C 5.500245 4.800075 2.594257 1.467357 1.580396 22 C 6.622995 6.176977 3.871094 2.617110 2.687369 23 C 8.502924 8.397722 6.064537 4.789384 4.902356 24 C 8.808753 8.382771 6.024630 4.833282 4.740769 25 C 10.211153 9.655181 7.301411 6.185112 5.972658 26 C 11.292216 10.882412 8.499423 7.339250 7.181349 27 C 12.584873 12.072705 9.697345 8.585146 8.354911 28 C 12.902895 12.175627 9.859330 8.844172 8.507553 29 C 11.977554 11.100242 8.855176 7.920855 7.522588 30 C 10.613629 9.797193 7.528517 6.552873 6.197455 31 C 14.299352 13.510937 11.215788 10.236606 9.862937 32 H 1.080589 3.137197 4.464567 4.892094 5.500275 33 H 3.150964 1.079889 2.879938 4.054627 4.431484 34 H 5.195462 5.483864 4.174848 2.766726 2.218490 35 H 7.452637 6.918509 6.345356 5.378026 3.813725 36 H 5.973168 4.902596 2.750845 2.174911 2.208852 37 H 9.268206 9.315228 7.001957 5.728534 5.882086 38 H 11.217596 11.003671 8.618630 7.404141 7.350017 39 H 13.432578 13.013945 10.621376 9.482133 9.287144 40 H 12.407870 11.373692 9.223828 8.393318 7.924195 41 H 9.942428 8.981347 6.797610 5.919208 5.502479 42 H 4.148715 2.668301 1.085132 2.174787 2.907817 43 H 3.892975 3.180755 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743037 4.083672 3.662321 2.647692 22 C 3.118496 4.179496 4.711678 4.634069 3.879969 23 C 4.785099 5.670690 6.420047 6.697618 6.157699 24 C 4.861921 5.630211 6.080711 6.236824 5.774339 25 C 6.107122 6.701634 6.966603 7.141368 6.828157 26 C 7.154812 7.721372 8.096298 8.395802 8.118069 27 C 8.359777 8.825063 9.067470 9.361539 9.174381 28 C 8.657890 9.038287 9.058807 9.245216 9.130344 29 C 7.822349 8.191409 8.070513 8.128083 8.011209 30 C 6.520967 6.991094 6.966704 7.000726 6.782230 31 C 10.017348 10.326047 10.263240 10.451470 10.405901 32 H 5.663521 6.312475 7.000437 6.629557 5.798396 33 H 5.513529 6.102878 5.985978 4.898890 3.914074 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477831 4.397213 4.403813 3.725950 2.718604 37 H 5.620951 6.456384 7.292878 7.671618 7.171155 38 H 7.189910 7.817059 8.373481 8.753980 8.426126 39 H 9.206864 9.664338 9.977455 10.338854 10.161123 40 H 8.326426 8.617401 8.319860 8.282352 8.231886 41 H 5.995435 6.454975 6.287683 6.172129 5.937125 42 H 4.304685 5.236434 5.258283 4.251747 2.951547 43 H 4.680523 5.870301 6.284343 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365238 0.000000 25 C 4.864294 3.588323 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975517 4.405987 3.776835 2.419854 28 C 7.447346 6.306965 5.211362 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822956 7.722896 6.621426 5.702775 4.228325 32 H 6.331457 7.342474 9.050904 9.478808 10.911657 33 H 5.010648 6.458455 8.786976 8.609231 9.786005 34 H 2.952326 3.073054 4.321932 4.696867 6.031549 35 H 4.930408 5.374490 6.848302 6.425990 7.132685 36 H 1.084756 2.125581 4.475312 3.907887 4.939803 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869495 5.064266 4.650159 3.401998 40 H 6.932082 6.144225 5.894670 4.629254 3.402385 41 H 4.457909 3.726152 4.039145 2.673909 2.143539 42 H 2.759941 4.148496 6.475198 6.207035 7.351451 43 H 3.058116 4.073787 6.035790 6.087850 7.361718 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384276 0.000000 31 C 3.716904 2.452468 1.433680 2.452534 3.717610 32 H 11.926122 13.247656 13.643673 12.776290 11.401874 33 H 11.074093 12.194442 12.175030 11.023324 9.775578 34 H 6.936885 8.213849 8.682449 7.986589 6.666463 35 H 8.197764 9.056163 8.980379 8.024243 7.046417 36 H 6.270704 7.329764 7.304841 6.205656 4.916497 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631929 9.740288 9.747654 8.640851 7.374818 43 H 8.487807 9.693694 9.917531 8.980687 7.666786 31 32 33 34 35 31 C 0.000000 32 H 15.054340 0.000000 33 H 13.461822 4.166409 0.000000 34 H 10.072729 5.610052 6.085712 0.000000 35 H 10.099155 8.022416 6.978588 4.187793 0.000000 36 H 8.618913 6.900816 4.882186 3.961368 5.185154 37 H 6.628382 9.737053 9.759606 5.032183 7.665980 38 H 4.579107 11.772863 11.295685 6.812364 8.525640 39 H 2.673611 14.052491 13.176706 8.981331 9.941089 40 H 2.673770 13.255142 11.196359 8.609882 8.218112 41 H 4.593537 10.782893 8.885345 6.287547 6.417272 42 H 11.050195 5.198669 2.576495 4.789661 6.249067 43 H 11.272986 4.796780 3.545913 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634058 2.243045 0.000000 39 H 8.333335 4.693583 2.450805 0.000000 40 H 6.514264 6.336645 4.950920 4.297965 0.000000 41 H 4.097796 4.789959 4.289936 4.949507 2.475358 42 H 2.495237 7.476680 8.882264 10.717206 8.887367 43 H 3.194526 6.906372 8.551533 10.578248 9.394914 41 42 43 41 H 0.000000 42 H 6.536350 0.000000 43 H 7.010469 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202189 0.0637652 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4150585721 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000020 0.000014 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2463. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1031 316. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2645. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2387 1992. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000987 0.000000087 -0.000000495 2 9 0.000000663 0.000001920 -0.000000459 3 9 0.000001426 -0.000000079 0.000000647 4 8 -0.000000442 0.000000015 -0.000000222 5 1 -0.000000390 0.000000063 -0.000000214 6 7 0.000000864 -0.000000144 0.000000352 7 7 0.000000140 -0.000000020 0.000000077 8 7 0.000000383 -0.000000478 0.000000400 9 7 -0.000000294 -0.000000218 -0.000000038 10 7 -0.000000673 -0.000000540 0.000000012 11 6 0.000000341 0.000000014 0.000000189 12 6 0.000000874 -0.000000435 0.000000695 13 6 0.000000242 -0.000000664 0.000000326 14 6 0.000000065 -0.000000202 0.000000116 15 6 0.000000549 0.000000213 0.000000143 16 6 0.000000286 0.000000918 -0.000000221 17 6 0.000000744 0.000001474 -0.000000204 18 6 0.000001330 0.000001208 0.000000149 19 6 0.000001345 0.000000815 0.000000384 20 6 0.000001089 0.000000287 0.000000447 21 6 0.000000134 -0.000000241 0.000000134 22 6 -0.000000342 -0.000000145 -0.000000114 23 6 -0.000001146 0.000000052 -0.000000577 24 6 -0.000000746 -0.000000147 -0.000000296 25 6 -0.000000715 -0.000000232 -0.000000279 26 6 -0.000001222 -0.000000127 -0.000000492 27 6 -0.000001162 -0.000000031 -0.000000416 28 6 -0.000000717 -0.000000364 -0.000000048 29 6 -0.000000278 -0.000000599 0.000000247 30 6 -0.000000217 -0.000000401 0.000000083 31 6 -0.000000567 -0.000000645 -0.000000453 32 1 0.000000207 0.000000325 -0.000000041 33 1 0.000001253 -0.000000614 0.000000851 34 1 -0.000000093 0.000000933 -0.000000421 35 1 0.000001571 0.000001548 0.000000078 36 1 0.000000372 -0.000000548 0.000000401 37 1 -0.000001566 0.000000161 -0.000000807 38 1 -0.000001594 0.000000022 -0.000000774 39 1 -0.000001548 -0.000000126 -0.000000713 40 1 0.000000191 -0.000000691 0.000000327 41 1 0.000000158 -0.000000505 0.000000251 42 1 0.000000605 -0.000000854 0.000000631 43 1 -0.000000134 -0.000001009 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001920 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000053 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 108 143 DE= -5.46D-12 DEPred=-6.80D-12 R= 8.03D-01 Trust test= 8.03D-01 RLast= 6.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00171 0.00232 0.00372 0.00441 0.00959 Eigenvalues --- 0.01188 0.01517 0.01551 0.01620 0.01830 Eigenvalues --- 0.01871 0.01963 0.02019 0.02060 0.02109 Eigenvalues --- 0.02126 0.02168 0.02173 0.02186 0.02216 Eigenvalues --- 0.02224 0.02235 0.02268 0.02321 0.02444 Eigenvalues --- 0.02479 0.02544 0.02587 0.02648 0.02836 Eigenvalues --- 0.03399 0.03714 0.04167 0.05339 0.05623 Eigenvalues --- 0.05751 0.05937 0.06607 0.06695 0.07550 Eigenvalues --- 0.07764 0.08667 0.09186 0.10407 0.12653 Eigenvalues --- 0.13289 0.14525 0.15633 0.15894 0.15957 Eigenvalues --- 0.15999 0.16007 0.16022 0.16043 0.16114 Eigenvalues --- 0.16653 0.17794 0.19979 0.20468 0.21402 Eigenvalues --- 0.22023 0.22431 0.22911 0.23111 0.24005 Eigenvalues --- 0.24113 0.24342 0.24508 0.24628 0.24993 Eigenvalues --- 0.25214 0.25894 0.26233 0.27425 0.28479 Eigenvalues --- 0.29460 0.29778 0.31039 0.31897 0.32389 Eigenvalues --- 0.33165 0.33916 0.34460 0.35043 0.35148 Eigenvalues --- 0.35335 0.35380 0.35422 0.35478 0.35542 Eigenvalues --- 0.35609 0.35679 0.35846 0.35976 0.36014 Eigenvalues --- 0.36070 0.36200 0.36686 0.40746 0.42356 Eigenvalues --- 0.42757 0.43792 0.44557 0.46052 0.46580 Eigenvalues --- 0.46895 0.48127 0.48378 0.49324 0.49855 Eigenvalues --- 0.51225 0.51549 0.52448 0.52812 0.53948 Eigenvalues --- 0.54866 0.56466 0.57217 0.59352 0.60718 Eigenvalues --- 0.64935 0.67539 1.38671 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-6.91360853D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.70575360D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006399 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 0.00000 0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 -0.00000 0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96314 0.00000 0.00000 0.00000 0.00000 2.96315 R22 2.77290 -0.00000 0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 0.00000 0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 0.00000 0.00000 -0.00000 -0.00000 2.77552 R25 2.98651 0.00000 0.00000 0.00000 0.00000 2.98652 R26 2.54025 -0.00000 0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 -0.00000 0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 -0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 -0.00000 0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 0.00000 0.00000 0.00000 0.00000 2.51989 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 0.00000 0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 0.00000 0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 -0.00000 0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 -0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79617 0.00000 0.00000 0.00000 0.00000 1.79617 A5 1.90787 -0.00000 0.00000 -0.00000 -0.00000 1.90787 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 -0.00000 0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 -0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 -0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 -0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 -0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88966 0.00000 0.00000 0.00000 0.00000 1.88966 A17 1.90191 0.00000 0.00000 -0.00000 -0.00000 1.90191 A18 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A19 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A20 1.90505 -0.00000 0.00000 -0.00000 -0.00000 1.90505 A21 1.97114 0.00000 0.00000 0.00000 0.00000 1.97115 A22 2.00502 -0.00000 0.00000 0.00000 0.00000 2.00502 A23 2.00656 -0.00000 0.00000 0.00000 0.00000 2.00656 A24 2.12703 0.00000 0.00000 -0.00000 -0.00000 2.12703 A25 2.10828 -0.00000 0.00000 -0.00000 -0.00000 2.10828 A26 2.03169 0.00000 0.00000 -0.00000 -0.00000 2.03169 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94695 -0.00000 0.00000 -0.00000 -0.00000 1.94695 A29 2.08076 0.00000 0.00000 -0.00000 -0.00000 2.08076 A30 2.10293 0.00000 0.00000 0.00000 0.00000 2.10293 A31 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A32 2.08294 -0.00000 0.00000 -0.00000 -0.00000 2.08294 A33 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10749 -0.00000 0.00000 -0.00000 -0.00000 2.10749 A35 2.07241 0.00000 0.00000 0.00000 0.00000 2.07241 A36 2.08697 0.00000 0.00000 -0.00000 -0.00000 2.08697 A37 2.03479 0.00000 0.00000 0.00000 0.00000 2.03479 A38 2.06154 -0.00000 0.00000 -0.00000 -0.00000 2.06154 A39 2.17201 -0.00000 0.00000 -0.00000 -0.00000 2.17201 A40 2.12803 0.00000 0.00000 -0.00000 -0.00000 2.12803 A41 2.05346 0.00000 0.00000 -0.00000 -0.00000 2.05346 A42 2.11350 0.00000 0.00000 -0.00000 -0.00000 2.11350 A43 2.10873 -0.00000 0.00000 0.00000 0.00000 2.10873 A44 2.18929 0.00000 0.00000 0.00000 0.00000 2.18929 A45 2.02629 -0.00000 0.00000 -0.00000 -0.00000 2.02629 A46 2.14644 -0.00000 0.00000 -0.00000 -0.00000 2.14644 A47 1.92981 0.00000 0.00000 0.00000 0.00000 1.92981 A48 1.94080 0.00000 0.00000 -0.00000 -0.00000 1.94080 A49 1.98896 -0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19489 0.00000 0.00000 0.00000 0.00000 2.19489 A51 2.09906 -0.00000 0.00000 -0.00000 -0.00000 2.09906 A52 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A53 2.10020 0.00000 0.00000 -0.00000 -0.00000 2.10020 A54 2.24915 -0.00000 0.00000 -0.00000 -0.00000 2.24915 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07772 -0.00000 0.00000 -0.00000 -0.00000 2.07772 A57 2.21202 0.00000 0.00000 0.00000 0.00000 2.21202 A58 2.12018 0.00000 0.00000 0.00000 0.00000 2.12018 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07434 -0.00000 0.00000 -0.00000 -0.00000 2.07434 A61 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A62 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A64 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A66 2.09413 0.00000 0.00000 -0.00000 -0.00000 2.09413 A67 2.09400 0.00000 0.00000 0.00000 0.00000 2.09400 A68 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09017 0.00000 0.00000 -0.00000 -0.00000 2.09017 A71 2.09369 0.00000 0.00000 -0.00000 -0.00000 2.09369 A72 2.09932 -0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 -0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 0.00000 -0.00000 -0.00000 2.07645 A75 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A76 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00920 0.00000 0.00000 0.00000 0.00000 0.00920 D2 3.12516 0.00000 0.00000 0.00000 0.00000 3.12517 D3 -0.00783 -0.00000 0.00000 0.00000 0.00000 -0.00783 D4 3.14005 -0.00000 0.00000 0.00001 0.00001 3.14006 D5 -0.81324 0.00000 0.00000 0.00001 0.00001 -0.81323 D6 1.73350 0.00000 0.00000 0.00001 0.00001 1.73351 D7 2.95449 -0.00000 0.00000 0.00001 0.00001 2.95450 D8 -0.00820 0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D10 0.00769 -0.00000 0.00000 0.00000 0.00000 0.00769 D11 -3.13188 0.00000 0.00000 0.00000 0.00000 -3.13188 D12 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D13 3.12649 0.00000 0.00000 -0.00000 -0.00000 3.12649 D14 0.00525 -0.00000 0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00505 0.00000 0.00000 -0.00000 -0.00000 -0.00506 D17 3.13461 -0.00000 0.00000 -0.00000 -0.00000 3.13461 D18 -3.12953 0.00000 0.00000 0.00000 0.00000 -3.12953 D19 0.01014 -0.00000 0.00000 0.00000 0.00000 0.01014 D20 -0.87099 -0.00000 0.00000 -0.00001 -0.00001 -0.87100 D21 -3.02768 -0.00000 0.00000 -0.00001 -0.00001 -3.02769 D22 1.18541 -0.00000 0.00000 -0.00001 -0.00001 1.18540 D23 2.25195 -0.00000 0.00000 -0.00001 -0.00001 2.25193 D24 0.09525 -0.00000 0.00000 -0.00001 -0.00001 0.09524 D25 -1.97484 -0.00000 0.00000 -0.00001 -0.00001 -1.97485 D26 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D27 -3.12538 -0.00000 0.00000 -0.00000 -0.00000 -3.12538 D28 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D29 -3.14060 0.00000 0.00000 -0.00000 -0.00000 -3.14061 D30 1.15002 -0.00000 0.00000 -0.00000 -0.00000 1.15002 D31 -1.34979 0.00000 0.00000 -0.00000 -0.00000 -1.34979 D32 -2.65835 -0.00000 0.00000 -0.00000 -0.00000 -2.65835 D33 -3.01849 -0.00000 0.00000 -0.00000 -0.00000 -3.01850 D34 0.76488 -0.00000 0.00000 -0.00000 -0.00000 0.76487 D35 -0.54368 -0.00000 0.00000 -0.00000 -0.00000 -0.54368 D36 -0.92345 -0.00000 0.00000 -0.00000 -0.00000 -0.92345 D37 2.85992 -0.00000 0.00000 -0.00000 -0.00000 2.85992 D38 1.55136 -0.00000 0.00000 -0.00000 -0.00000 1.55136 D39 -0.03813 0.00000 0.00000 -0.00000 -0.00000 -0.03814 D40 -2.56368 0.00000 0.00000 0.00000 0.00000 -2.56368 D41 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 D42 -0.07523 0.00000 0.00000 0.00000 0.00000 -0.07523 D43 0.10053 -0.00000 0.00000 -0.00000 -0.00000 0.10052 D44 2.67384 -0.00000 0.00000 -0.00000 -0.00000 2.67384 D45 -2.36174 -0.00000 0.00000 -0.00000 -0.00000 -2.36174 D46 0.21157 -0.00000 0.00000 -0.00000 -0.00000 0.21157 D47 -2.85263 -0.00000 0.00000 0.00000 0.00000 -2.85263 D48 0.30341 -0.00000 0.00000 0.00000 0.00000 0.30341 D49 -0.25728 0.00000 0.00000 0.00000 0.00000 -0.25728 D50 2.89876 -0.00000 0.00000 0.00000 0.00000 2.89876 D51 2.32185 -0.00000 0.00000 0.00000 0.00000 2.32186 D52 -0.80530 -0.00000 0.00000 0.00000 0.00000 -0.80530 D53 0.03046 -0.00000 0.00000 -0.00000 -0.00000 0.03046 D54 3.04216 -0.00000 0.00000 -0.00000 -0.00000 3.04216 D55 -2.52106 -0.00000 0.00000 -0.00000 -0.00000 -2.52106 D56 0.49064 -0.00000 0.00000 -0.00000 -0.00000 0.49064 D57 1.19109 -0.00000 0.00000 -0.00000 -0.00000 1.19109 D58 -2.08039 -0.00000 0.00000 -0.00000 -0.00000 -2.08040 D59 -0.21495 -0.00000 0.00000 -0.00000 -0.00000 -0.21496 D60 -2.56676 -0.00000 0.00000 -0.00000 -0.00000 -2.56676 D61 2.31334 -0.00000 0.00000 -0.00000 -0.00000 2.31333 D62 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D63 3.13312 -0.00000 0.00000 -0.00000 -0.00000 3.13311 D64 -0.20402 -0.00000 0.00000 -0.00000 -0.00000 -0.20402 D65 -0.02306 -0.00000 0.00000 0.00000 0.00000 -0.02306 D66 2.92299 -0.00000 0.00000 0.00000 0.00000 2.92299 D67 -2.84909 0.00000 0.00000 -0.00000 -0.00000 -2.84909 D68 0.46852 -0.00000 0.00000 -0.00000 -0.00000 0.46852 D69 0.48412 0.00000 0.00000 0.00000 0.00000 0.48412 D70 -2.48146 0.00000 0.00000 -0.00000 -0.00000 -2.48146 D71 -0.25695 -0.00000 0.00000 -0.00000 -0.00000 -0.25695 D72 2.69625 0.00000 0.00000 0.00000 0.00000 2.69625 D73 2.76717 -0.00000 0.00000 0.00000 0.00000 2.76717 D74 -0.24004 -0.00000 0.00000 0.00000 0.00000 -0.24004 D75 -0.09100 -0.00000 0.00000 -0.00000 -0.00000 -0.09100 D76 3.02348 0.00000 0.00000 -0.00000 -0.00000 3.02348 D77 1.24801 -0.00000 0.00000 -0.00000 -0.00000 1.24801 D78 -1.92069 -0.00000 0.00000 -0.00000 -0.00000 -1.92069 D79 -2.68762 -0.00000 0.00000 -0.00000 -0.00000 -2.68762 D80 0.42686 -0.00000 0.00000 -0.00000 -0.00000 0.42686 D81 0.00533 0.00000 0.00000 -0.00000 -0.00000 0.00533 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.13996 -0.00000 0.00000 -0.00001 -0.00001 3.13995 D84 -0.00095 -0.00000 0.00000 -0.00001 -0.00001 -0.00095 D85 3.14109 -0.00000 0.00000 -0.00010 -0.00010 3.14099 D86 -0.00051 -0.00000 0.00000 -0.00010 -0.00010 -0.00062 D87 -0.00122 -0.00000 0.00000 -0.00011 -0.00011 -0.00133 D88 3.14036 -0.00000 0.00000 -0.00011 -0.00011 3.14025 D89 -3.14151 0.00000 0.00000 -0.00001 -0.00001 -3.14152 D90 0.00024 -0.00000 0.00000 -0.00001 -0.00001 0.00022 D91 0.00010 0.00000 0.00000 -0.00001 -0.00001 0.00009 D92 -3.14135 -0.00000 0.00000 -0.00001 -0.00001 -3.14136 D93 -3.14143 0.00000 0.00000 0.00001 0.00001 -3.14143 D94 0.00009 -0.00000 0.00000 0.00001 0.00001 0.00010 D95 0.00015 0.00000 0.00000 0.00001 0.00001 0.00015 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00022 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14122 0.00000 0.00000 0.00001 0.00001 3.14123 D100 -0.00025 0.00000 0.00000 0.00001 0.00001 -0.00025 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D103 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D104 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 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 0.000360 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-5.003916D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733270 5.276108 7.319213 2 9 0 -1.124131 7.878266 3.771829 3 9 0 3.834233 9.718510 3.961287 4 8 0 3.139179 5.677386 4.877620 5 1 0 3.376298 5.429700 3.957925 6 7 0 5.318353 7.406730 0.969484 7 7 0 4.494924 6.002087 2.518940 8 7 0 4.996976 7.113150 3.110071 9 7 0 2.017023 7.547526 8.471826 10 7 0 -0.448339 9.374280 15.437617 11 6 0 4.707981 6.228368 1.237036 12 6 0 5.478125 7.936536 2.169329 13 6 0 4.934104 7.260032 4.554919 14 6 0 3.530501 6.987242 5.059299 15 6 0 2.380845 8.044486 4.920573 16 6 0 1.044652 7.520207 4.566577 17 6 0 0.090935 8.347726 4.105465 18 6 0 0.283520 9.778248 4.193654 19 6 0 1.558979 10.217529 4.182532 20 6 0 2.589613 9.395836 4.384410 21 6 0 3.039707 7.615083 6.291400 22 6 0 2.290623 6.927850 7.363305 23 6 0 1.090235 5.482056 8.895667 24 6 0 1.333301 6.743644 9.357391 25 6 0 0.942629 7.293548 10.668640 26 6 0 0.246462 6.522510 11.606339 27 6 0 -0.113413 7.052219 12.832486 28 6 0 0.221006 8.374228 13.142792 29 6 0 0.916183 9.154757 12.215213 30 6 0 1.270930 8.614288 10.991174 31 6 0 -0.149434 8.927602 14.412434 32 1 0 4.413037 5.519283 0.476851 33 1 0 5.925019 8.892387 2.399101 34 1 0 0.837732 6.466640 4.694962 35 1 0 -0.579344 10.398484 4.430192 36 1 0 3.646781 8.420248 6.691234 37 1 0 0.580732 4.667185 9.387381 38 1 0 -0.020562 5.496307 11.382941 39 1 0 -0.652512 6.446819 13.551723 40 1 0 1.175198 10.179291 12.455991 41 1 0 1.809354 9.212514 10.267249 42 1 0 5.278838 8.256610 4.810856 43 1 0 5.595456 6.522493 5.016072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245942 0.000000 3 F 5.951861 5.292237 0.000000 4 O 2.845871 4.923664 4.201601 0.000000 5 H 3.744515 5.126789 4.313189 0.981536 0.000000 6 N 7.596803 7.041384 4.061751 4.797182 4.075659 7 N 5.585373 6.055044 4.040876 2.739862 1.910399 8 N 5.634126 6.204134 2.977322 2.938887 2.485851 9 N 2.562883 5.662703 5.325447 4.204161 5.167989 10 N 9.352161 11.780720 12.254185 11.749504 12.726778 11 C 6.837293 6.569693 4.512879 4.002321 3.132808 12 C 6.900951 6.794203 3.014785 4.231934 3.728401 13 C 4.671468 6.139842 2.757939 2.414676 2.476545 14 C 3.356372 4.910916 2.959342 1.379081 1.913829 15 C 3.719777 3.692168 2.415558 2.485977 2.958838 16 C 3.617621 2.337402 3.602870 2.807095 3.190180 17 C 4.739228 1.344653 3.988999 4.125377 4.396618 18 C 5.669229 2.401948 3.558809 5.043776 5.341415 19 C 5.855492 3.583282 2.339818 4.857271 5.126051 20 C 5.130160 4.058346 1.353599 3.791062 4.065832 21 C 2.869491 4.873915 3.238071 2.400695 3.214700 22 C 1.743800 5.046042 4.663072 2.909010 3.875533 23 C 1.714968 6.074451 7.058694 4.514535 5.441518 24 C 2.543188 6.206838 6.649994 4.946357 5.920686 25 C 3.989215 7.223531 7.696129 6.400994 7.377694 26 C 4.705695 8.068218 9.029581 7.372768 8.335967 27 C 6.079555 9.154201 10.069319 8.703414 9.673080 28 C 6.767523 9.479996 9.958039 9.170702 10.148296 29 C 6.299394 8.779695 8.772692 8.418675 9.386747 30 C 4.984025 7.641793 7.563673 7.035005 8.002548 31 C 8.197059 10.736555 11.212565 10.596771 11.574233 32 H 7.352428 6.861626 5.487241 4.584155 3.633280 33 H 7.406466 7.252817 2.737571 4.923433 4.573413 34 H 3.017623 2.587232 4.482405 2.439866 2.839504 35 H 6.319285 2.661153 4.490200 6.026307 6.368591 36 H 3.733831 5.619455 3.028734 3.327183 4.060482 37 H 2.444679 6.689696 8.095904 5.282434 6.154317 38 H 4.431512 8.051125 9.368425 7.234359 8.165412 39 H 6.775448 9.895342 11.082026 9.497842 10.454989 40 H 7.123141 9.273419 8.913068 9.030840 9.981011 41 H 4.918536 7.250934 6.642388 6.581312 7.521474 42 H 5.267475 6.497748 2.223916 3.351864 3.512629 43 H 4.666306 6.967001 3.798553 2.601282 2.690452 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197788 6.630627 6.149571 0.000000 10 N 15.698817 14.237266 13.665012 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830940 15.431815 12 C 1.321305 2.197955 1.339576 7.200835 14.602656 13 C 3.608948 2.433211 1.453655 4.892256 12.323711 14 C 4.483187 2.890339 2.442517 3.774900 11.368316 15 C 4.964553 3.795861 3.315033 3.604265 10.971820 16 C 5.587171 4.289741 4.231782 4.024577 11.128617 17 C 6.168124 5.235857 5.155990 4.838930 11.391325 18 C 6.431867 5.899151 5.522098 5.126783 11.274995 19 C 5.688335 5.399746 4.754699 5.073142 11.463740 20 C 4.802529 4.315984 3.553870 4.522287 11.463115 21 C 5.792963 4.353258 3.768779 2.409295 9.945578 22 C 7.090657 5.402207 5.044668 1.299105 8.870256 23 C 9.187259 7.247412 7.169115 2.303202 7.766191 24 C 9.310064 7.570348 7.251762 1.377653 6.860294 25 C 10.641118 8.983556 8.579175 2.458622 5.385850 26 C 11.817301 10.044953 9.752067 3.743089 4.826389 27 C 13.052224 11.344988 10.983858 4.878467 3.505831 28 C 13.232854 11.694428 11.182831 5.072183 2.591205 29 C 12.202504 10.805758 10.184529 4.219951 3.506280 30 C 10.875390 9.433794 8.845825 2.835799 4.827455 31 C 14.591869 13.099003 12.550745 6.472169 1.157525 32 H 2.150522 2.099984 3.132929 8.589195 16.196249 33 H 2.149191 3.226975 2.128950 7.345684 14.520841 34 H 5.902450 4.280880 4.497684 4.101675 11.203257 35 H 7.463908 6.980643 6.605414 5.586044 11.055748 36 H 6.046469 4.896415 4.044287 2.566761 9.704607 37 H 10.040476 8.017378 8.055469 3.346273 7.734409 38 H 11.857226 9.960719 9.809702 4.102906 5.626905 39 H 13.960135 12.182617 11.890702 5.843229 3.488311 40 H 12.521688 11.278944 10.552414 4.848549 3.489127 41 H 10.100612 8.806555 8.111317 2.457409 5.644116 42 H 3.934462 3.309119 2.068724 4.954284 12.123439 43 H 4.151329 2.778067 2.083241 5.079184 12.380175 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070877 3.611970 1.516218 0.000000 15 C 4.720413 4.144170 2.695960 1.568029 0.000000 16 C 5.116119 5.057254 3.898162 2.589647 1.478376 17 C 5.834096 5.739296 4.984112 3.819859 2.449499 18 C 6.396803 5.871432 5.300930 4.368287 2.816579 19 C 5.874144 4.961413 4.502991 3.884632 2.437680 20 C 4.942297 3.921689 3.176062 2.672464 1.468741 21 C 5.500247 4.800071 2.594257 1.467356 1.580396 22 C 6.622995 6.176973 3.871094 2.617111 2.687369 23 C 8.502923 8.397718 6.064538 4.789384 4.902356 24 C 8.808753 8.382767 6.024631 4.833283 4.740768 25 C 10.211153 9.655177 7.301409 6.185112 5.972658 26 C 11.292215 10.882414 8.499439 7.339253 7.181328 27 C 12.584873 12.072706 9.697357 8.585148 8.354895 28 C 12.902895 12.175622 9.859325 8.844171 8.507557 29 C 11.977556 11.100232 8.855155 7.920851 7.522612 30 C 10.613631 9.797183 7.528495 6.552869 6.197482 31 C 14.299352 13.510931 11.215782 10.236604 9.862942 32 H 1.080589 3.137197 4.464567 4.892095 5.500284 33 H 3.150964 1.079889 2.879939 4.054621 4.431470 34 H 5.195465 5.483855 4.174847 2.766725 2.218490 35 H 7.452645 6.918499 6.345356 5.378026 3.813726 36 H 5.973170 4.902593 2.750844 2.174911 2.208852 37 H 9.268204 9.315224 7.001957 5.728534 5.882087 38 H 11.217594 11.003678 8.618661 7.404146 7.349977 39 H 13.432577 13.013949 10.621397 9.482137 9.287117 40 H 12.407873 11.373678 9.223795 8.393312 7.924235 41 H 9.942430 8.981331 6.797570 5.919200 5.502530 42 H 4.148715 2.668301 1.085132 2.174787 2.907816 43 H 3.892973 3.180759 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411875 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743038 4.083673 3.662323 2.647693 22 C 3.118496 4.179497 4.711679 4.634070 3.879969 23 C 4.785097 5.670688 6.420045 6.697616 6.157698 24 C 4.861920 5.630211 6.080710 6.236824 5.774338 25 C 6.107123 6.701638 6.966607 7.141369 6.828156 26 C 7.154772 7.721316 8.096240 8.395760 8.118043 27 C 8.359747 8.825021 9.067425 9.361505 9.174359 28 C 8.657899 9.038302 9.058822 9.245226 9.130347 29 C 7.822396 8.191480 8.070589 8.128138 8.011239 30 C 6.521017 6.991169 6.966783 7.000783 6.782262 31 C 10.017360 10.326066 10.263260 10.451483 10.405907 32 H 5.663530 6.312487 7.000451 6.629572 5.798409 33 H 5.513512 6.102858 5.985957 4.898871 3.914058 34 H 1.081343 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160209 3.324107 36 H 3.477832 4.397215 4.403815 3.725953 2.718605 37 H 5.620953 6.456387 7.292881 7.671620 7.171155 38 H 7.189831 7.816948 8.373370 8.753901 8.426077 39 H 9.206811 9.664262 9.977376 10.338795 10.161087 40 H 8.326501 8.617514 8.319984 8.282444 8.231937 41 H 5.995526 6.455107 6.287828 6.172239 5.937189 42 H 4.304683 5.236431 5.258281 4.251746 2.951546 43 H 4.680523 5.870301 6.284343 5.535452 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365237 0.000000 25 C 4.864294 3.588323 2.539040 1.474582 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975516 4.405987 3.776835 2.419854 28 C 7.447346 6.306965 5.211362 4.269107 2.794645 29 C 6.478542 5.512641 4.953626 3.762260 2.420059 30 C 5.120045 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722895 6.621426 5.702775 4.228325 32 H 6.331460 7.342475 9.050903 9.478809 10.911659 33 H 5.010641 6.458449 8.786971 8.609226 9.785999 34 H 2.952325 3.073053 4.321931 4.696867 6.031551 35 H 4.930411 5.374492 6.848301 6.425991 7.132690 36 H 1.084756 2.125581 4.475312 3.907887 4.939803 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.307000 4.852666 2.724079 2.737087 2.160564 39 H 8.228585 6.869494 5.064266 4.650159 3.401998 40 H 6.932081 6.144224 5.894670 4.629253 3.402385 41 H 4.457907 3.726151 4.039144 2.673909 2.143539 42 H 2.759941 4.148496 6.475200 6.207036 7.351450 43 H 3.058115 4.073786 6.035791 6.087850 7.361715 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421107 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452467 1.433680 2.452534 3.717609 32 H 11.926119 13.247654 13.643676 12.776298 11.401881 33 H 11.074095 12.194441 12.175022 11.023308 9.775562 34 H 6.936847 8.213821 8.682458 7.986632 6.666509 35 H 8.197696 9.056110 8.980400 8.024338 7.046514 36 H 6.270713 7.329770 7.304838 6.205643 4.916483 37 H 2.911656 4.247231 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083715 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631946 9.740301 9.747649 8.640828 7.374794 43 H 8.487836 9.693715 9.917521 8.980648 7.666745 31 32 33 34 35 31 C 0.000000 32 H 15.054343 0.000000 33 H 13.461813 4.166409 0.000000 34 H 10.072740 5.610058 6.085698 0.000000 35 H 10.099182 8.022430 6.978567 4.187793 0.000000 36 H 8.618909 6.900818 4.882181 3.961368 5.185158 37 H 6.628382 9.737052 9.759601 5.032185 7.665983 38 H 4.579107 11.772855 11.295693 6.812288 8.525508 39 H 2.673611 14.052486 13.176710 8.981282 9.940993 40 H 2.673770 13.255152 11.196337 8.609949 8.218267 41 H 4.593537 10.782904 8.885322 6.287627 6.417448 42 H 11.050188 5.198670 2.576495 4.789659 6.249066 43 H 11.272974 4.796777 3.545920 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634075 2.243046 0.000000 39 H 8.333346 4.693584 2.450806 0.000000 40 H 6.514245 6.336645 4.950920 4.297964 0.000000 41 H 4.097769 4.789958 4.289936 4.949507 2.475359 42 H 2.495237 7.476681 8.882297 10.717229 8.887331 43 H 3.194522 6.906372 8.551592 10.578287 9.394852 41 42 43 41 H 0.000000 42 H 6.536306 0.000000 43 H 7.010395 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202185 0.0637651 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4147710468 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000068 -0.000053 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2323. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1762 1300. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 79. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1998 1914. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000974 0.000000165 -0.000000537 2 9 0.000000589 0.000001913 -0.000000477 3 9 0.000001288 -0.000000126 0.000000680 4 8 -0.000000461 -0.000000076 -0.000000117 5 1 -0.000000420 0.000000110 -0.000000264 6 7 0.000000855 -0.000000192 0.000000604 7 7 -0.000000013 -0.000000191 0.000000078 8 7 0.000000382 -0.000000402 0.000000304 9 7 -0.000000219 -0.000000247 -0.000000021 10 7 -0.000000637 -0.000000588 -0.000000107 11 6 0.000000418 0.000000170 0.000000044 12 6 0.000000983 -0.000000373 0.000000524 13 6 0.000000296 -0.000000686 0.000000461 14 6 0.000000156 -0.000000081 0.000000120 15 6 0.000000357 0.000000198 0.000000113 16 6 0.000000428 0.000000843 -0.000000206 17 6 0.000000762 0.000001393 -0.000000176 18 6 0.000001236 0.000001254 0.000000083 19 6 0.000001571 0.000000759 0.000000431 20 6 0.000001222 0.000000353 0.000000394 21 6 0.000000041 -0.000000236 0.000000189 22 6 -0.000000322 -0.000000168 -0.000000145 23 6 -0.000001221 0.000000024 -0.000000526 24 6 -0.000000711 -0.000000125 -0.000000312 25 6 -0.000000731 -0.000000244 -0.000000234 26 6 -0.000001182 -0.000000135 -0.000000487 27 6 -0.000001173 -0.000000385 -0.000000556 28 6 -0.000000658 -0.000000408 -0.000000217 29 6 -0.000000162 -0.000000473 -0.000000033 30 6 -0.000000237 -0.000000373 0.000000043 31 6 -0.000000735 -0.000000410 0.000000094 32 1 0.000000193 0.000000320 -0.000000012 33 1 0.000001237 -0.000000684 0.000000832 34 1 -0.000000101 0.000000988 -0.000000427 35 1 0.000001506 0.000001592 0.000000114 36 1 0.000000358 -0.000000542 0.000000372 37 1 -0.000001573 0.000000165 -0.000000807 38 1 -0.000001539 0.000000031 -0.000000740 39 1 -0.000001524 -0.000000145 -0.000000643 40 1 0.000000144 -0.000000630 0.000000342 41 1 0.000000092 -0.000000502 0.000000269 42 1 0.000000609 -0.000000849 0.000000621 43 1 -0.000000129 -0.000001008 0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001913 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000033 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 108 144 DE= -2.41D-11 DEPred=-5.00D-11 R= 4.82D-01 Trust test= 4.82D-01 RLast= 2.21D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00138 0.00232 0.00389 0.00437 0.00961 Eigenvalues --- 0.01188 0.01515 0.01549 0.01621 0.01830 Eigenvalues --- 0.01872 0.01963 0.02020 0.02060 0.02109 Eigenvalues --- 0.02126 0.02168 0.02173 0.02186 0.02216 Eigenvalues --- 0.02224 0.02235 0.02269 0.02322 0.02443 Eigenvalues --- 0.02478 0.02544 0.02587 0.02648 0.02837 Eigenvalues --- 0.03386 0.03711 0.04149 0.05348 0.05623 Eigenvalues --- 0.05757 0.05938 0.06604 0.06695 0.07553 Eigenvalues --- 0.07766 0.08673 0.09188 0.10412 0.12652 Eigenvalues --- 0.13287 0.14533 0.15640 0.15894 0.15958 Eigenvalues --- 0.15999 0.16007 0.16022 0.16043 0.16116 Eigenvalues --- 0.16670 0.17799 0.19985 0.20495 0.21410 Eigenvalues --- 0.22023 0.22430 0.22911 0.23114 0.24005 Eigenvalues --- 0.24114 0.24341 0.24512 0.24628 0.24992 Eigenvalues --- 0.25216 0.25896 0.26229 0.27423 0.28482 Eigenvalues --- 0.29462 0.29778 0.31036 0.31903 0.32388 Eigenvalues --- 0.33164 0.33917 0.34464 0.35043 0.35148 Eigenvalues --- 0.35335 0.35379 0.35422 0.35478 0.35542 Eigenvalues --- 0.35609 0.35688 0.35851 0.35978 0.36017 Eigenvalues --- 0.36068 0.36200 0.36686 0.40758 0.42365 Eigenvalues --- 0.42757 0.43843 0.44552 0.46051 0.46561 Eigenvalues --- 0.46895 0.48127 0.48375 0.49324 0.49876 Eigenvalues --- 0.51233 0.51566 0.52435 0.52806 0.53930 Eigenvalues --- 0.54848 0.56474 0.57197 0.59358 0.60719 Eigenvalues --- 0.64938 0.67539 1.39258 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-1.62518918D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68867 0.31133 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001785 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 -0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 0.00000 0.00000 -0.00000 0.00000 2.54103 R4 2.55793 -0.00000 -0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 -0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 -0.00000 -0.00000 0.00000 -0.00000 2.18741 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96315 0.00000 -0.00000 -0.00000 -0.00000 2.96315 R22 2.77290 0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 -0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98652 -0.00000 -0.00000 0.00000 0.00000 2.98652 R26 2.54025 0.00000 0.00000 -0.00000 0.00000 2.54025 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 0.00000 -0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 0.00000 0.00000 0.00000 0.00000 2.05727 R31 2.51989 -0.00000 -0.00000 -0.00000 -0.00000 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3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 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 0.000100 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-9.626610D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733259 5.276110 7.319209 2 9 0 -1.124129 7.878279 3.771826 3 9 0 3.834240 9.718506 3.961288 4 8 0 3.139174 5.677384 4.877619 5 1 0 3.376288 5.429701 3.957922 6 7 0 5.318361 7.406728 0.969487 7 7 0 4.494913 6.002090 2.518938 8 7 0 4.996976 7.113146 3.110072 9 7 0 2.017024 7.547524 8.471827 10 7 0 -0.448341 9.374281 15.437616 11 6 0 4.707975 6.228371 1.237034 12 6 0 5.478136 7.936529 2.169333 13 6 0 4.934104 7.260025 4.554920 14 6 0 3.530499 6.987240 5.059299 15 6 0 2.380847 8.044486 4.920573 16 6 0 1.044652 7.520212 4.566575 17 6 0 0.090938 8.347735 4.105463 18 6 0 0.283528 9.778257 4.193655 19 6 0 1.558988 10.217532 4.182534 20 6 0 2.589619 9.395836 4.384411 21 6 0 3.039706 7.615081 6.291400 22 6 0 2.290620 6.927849 7.363304 23 6 0 1.090226 5.482058 8.895664 24 6 0 1.333299 6.743644 9.357390 25 6 0 0.942629 7.293547 10.668641 26 6 0 0.246490 6.522499 11.606353 27 6 0 -0.113385 7.052208 12.832499 28 6 0 0.221005 8.374227 13.142793 29 6 0 0.916156 9.154766 12.215200 30 6 0 1.270902 8.614297 10.991163 31 6 0 -0.149436 8.927602 14.412434 32 1 0 4.413026 5.519291 0.476847 33 1 0 5.925040 8.892375 2.399108 34 1 0 0.837729 6.466646 4.694958 35 1 0 -0.579334 10.398495 4.430194 36 1 0 3.646781 8.420244 6.691235 37 1 0 0.580716 4.667189 9.387376 38 1 0 -0.020509 5.496287 11.382966 39 1 0 -0.652461 6.446800 13.551746 40 1 0 1.175148 10.179308 12.455969 41 1 0 1.809306 9.212530 10.267228 42 1 0 5.278841 8.256601 4.810860 43 1 0 5.595452 6.522482 5.016072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245939 0.000000 3 F 5.951860 5.292236 0.000000 4 O 2.845870 4.923665 4.201601 0.000000 5 H 3.744514 5.126785 4.313187 0.981536 0.000000 6 N 7.596806 7.041388 4.061749 4.797185 4.075663 7 N 5.585372 6.055035 4.040868 2.739862 1.910400 8 N 5.634127 6.204134 2.977319 2.938888 2.485853 9 N 2.562883 5.662707 5.325448 4.204161 5.167988 10 N 9.352161 11.780721 12.254187 11.749504 12.726778 11 C 6.837294 6.569689 4.512872 4.002323 3.132810 12 C 6.900953 6.794210 3.014787 4.231938 3.728405 13 C 4.671469 6.139842 2.757939 2.414676 2.476547 14 C 3.356372 4.910917 2.959341 1.379081 1.913828 15 C 3.719776 3.692168 2.415558 2.485976 2.958834 16 C 3.617619 2.337402 3.602870 2.807096 3.190176 17 C 4.739226 1.344653 3.988998 4.125378 4.396614 18 C 5.669227 2.401948 3.558809 5.043776 5.341411 19 C 5.855489 3.583282 2.339818 4.857271 5.126047 20 C 5.130159 4.058346 1.353599 3.791061 4.065829 21 C 2.869491 4.873915 3.238071 2.400695 3.214699 22 C 1.743800 5.046042 4.663072 2.909009 3.875532 23 C 1.714968 6.074452 7.058695 4.514535 5.441518 24 C 2.543188 6.206841 6.649995 4.946356 5.920684 25 C 3.989215 7.223535 7.696131 6.400993 7.377693 26 C 4.705695 8.068243 9.029586 7.372767 8.335966 27 C 6.079554 9.154223 10.069323 8.703412 9.673079 28 C 6.767523 9.479998 9.958041 9.170701 10.148295 29 C 6.299394 8.779678 8.772690 8.418675 9.386746 30 C 4.984025 7.641775 7.563671 7.035006 8.002548 31 C 8.197059 10.736557 11.212567 10.596771 11.574232 32 H 7.352428 6.861618 5.487233 4.584156 3.633282 33 H 7.406469 7.252829 2.737580 4.923437 4.573417 34 H 3.017622 2.587232 4.482404 2.439866 2.839499 35 H 6.319282 2.661154 4.490200 6.026307 6.368587 36 H 3.733831 5.619454 3.028735 3.327183 4.060482 37 H 2.444679 6.689694 8.095904 5.282433 6.154316 38 H 4.431512 8.051168 9.368432 7.234357 8.165410 39 H 6.775448 9.895375 11.082033 9.497840 10.454988 40 H 7.123141 9.273389 8.913064 9.030841 9.981011 41 H 4.918537 7.250897 6.642383 6.581313 7.521474 42 H 5.267475 6.497750 2.223918 3.351864 3.512631 43 H 4.666307 6.967001 3.798553 2.601281 2.690454 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197789 6.630625 6.149570 0.000000 10 N 15.698818 14.237264 13.665012 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431814 12 C 1.321305 2.197955 1.339576 7.200837 14.602657 13 C 3.608948 2.433211 1.453655 4.892256 12.323711 14 C 4.483189 2.890337 2.442518 3.774900 11.368316 15 C 4.964555 3.795854 3.315032 3.604267 10.971821 16 C 5.587174 4.289734 4.231781 4.024580 11.128618 17 C 6.168127 5.235848 5.155989 4.838933 11.391326 18 C 6.431870 5.899142 5.522097 5.126785 11.274994 19 C 5.688337 5.399737 4.754698 5.073143 11.463740 20 C 4.802529 4.315976 3.553868 4.522288 11.463116 21 C 5.792965 4.353256 3.768779 2.409295 9.945578 22 C 7.090658 5.402206 5.044668 1.299105 8.870257 23 C 9.187261 7.247411 7.169116 2.303202 7.766191 24 C 9.310066 7.570346 7.251762 1.377653 6.860294 25 C 10.641120 8.983554 8.579174 2.458622 5.385850 26 C 11.817303 10.044951 9.752065 3.743089 4.826389 27 C 13.052226 11.344986 10.983856 4.878467 3.505832 28 C 13.232856 11.694427 11.182831 5.072184 2.591206 29 C 12.202505 10.805757 10.184531 4.219951 3.506280 30 C 10.875391 9.433794 8.845828 2.835799 4.827455 31 C 14.591871 13.099002 12.550745 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589194 16.196248 33 H 2.149191 3.226975 2.128950 7.345688 14.520844 34 H 5.902453 4.280873 4.497684 4.101679 11.203259 35 H 7.463911 6.980635 6.605413 5.586046 11.055746 36 H 6.046469 4.896413 4.044287 2.566760 9.704607 37 H 10.040478 8.017378 8.055470 3.346273 7.734409 38 H 11.857228 9.960716 9.809697 4.102906 5.626906 39 H 13.960137 12.182615 11.890699 5.843229 3.488311 40 H 12.521688 11.278944 10.552417 4.848549 3.489127 41 H 10.100613 8.806555 8.111322 2.457409 5.644116 42 H 3.934462 3.309119 2.068724 4.954283 12.123439 43 H 4.151328 2.778070 2.083241 5.079183 12.380177 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070877 3.611972 1.516218 0.000000 15 C 4.720409 4.144174 2.695960 1.568029 0.000000 16 C 5.116115 5.057259 3.898162 2.589647 1.478376 17 C 5.834091 5.739302 4.984112 3.819860 2.449499 18 C 6.396798 5.871439 5.300930 4.368287 2.816579 19 C 5.874138 4.961419 4.502991 3.884632 2.437680 20 C 4.942292 3.921693 3.176062 2.672464 1.468741 21 C 5.500246 4.800074 2.594257 1.467357 1.580396 22 C 6.622995 6.176976 3.871094 2.617111 2.687369 23 C 8.502924 8.397721 6.064538 4.789384 4.902356 24 C 8.808754 8.382769 6.024630 4.833283 4.740770 25 C 10.211153 9.655179 7.301409 6.185112 5.972660 26 C 11.292216 10.882414 8.499433 7.339252 7.181335 27 C 12.584873 12.072706 9.697352 8.585147 8.354902 28 C 12.902895 12.175624 9.859325 8.844171 8.507558 29 C 11.977555 11.100235 8.855159 7.920852 7.522608 30 C 10.613630 9.797186 7.528500 6.552870 6.197477 31 C 14.299352 13.510933 11.215782 10.236604 9.862943 32 H 1.080589 3.137197 4.464567 4.892095 5.500278 33 H 3.150964 1.079889 2.879938 4.054624 4.431478 34 H 5.195462 5.483860 4.174847 2.766726 2.218490 35 H 7.452640 6.918505 6.345356 5.378026 3.813725 36 H 5.973169 4.902595 2.750845 2.174911 2.208852 37 H 9.268206 9.315227 7.001958 5.728534 5.882086 38 H 11.217595 11.003677 8.618652 7.404145 7.349990 39 H 13.432577 13.013948 10.621390 9.482136 9.287126 40 H 12.407871 11.373682 9.223802 8.393313 7.924226 41 H 9.942429 8.981336 6.797580 5.919202 5.502518 42 H 4.148715 2.668301 1.085132 2.174787 2.907817 43 H 3.892974 3.180757 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411875 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743038 4.083672 3.662321 2.647692 22 C 3.118497 4.179498 4.711678 4.634069 3.879969 23 C 4.785098 5.670688 6.420045 6.697616 6.157698 24 C 4.861923 5.630214 6.080712 6.236825 5.774339 25 C 6.107127 6.701641 6.966609 7.141371 6.828158 26 C 7.154786 7.721336 8.096260 8.395774 8.118052 27 C 8.359760 8.825038 9.067442 9.361517 9.174367 28 C 8.657901 9.038304 9.058823 9.245227 9.130349 29 C 7.822388 8.191466 8.070573 8.128127 8.011233 30 C 6.521008 6.991153 6.966765 7.000770 6.782255 31 C 10.017362 10.326068 10.263261 10.451483 10.405908 32 H 5.663523 6.312479 7.000442 6.629564 5.798402 33 H 5.513522 6.102870 5.985970 4.898883 3.914068 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477832 4.397214 4.403814 3.725951 2.718604 37 H 5.620952 6.456385 7.292879 7.671618 7.171154 38 H 7.189856 7.816983 8.373404 8.753924 8.426091 39 H 9.206830 9.664288 9.977402 10.338814 10.161099 40 H 8.326485 8.617489 8.319956 8.282423 8.231926 41 H 5.995505 6.455076 6.287792 6.172211 5.937173 42 H 4.304684 5.236432 5.258282 4.251747 2.951547 43 H 4.680523 5.870301 6.284343 5.535452 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615456 2.219634 1.365237 0.000000 25 C 4.864294 3.588323 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975516 4.405987 3.776835 2.419854 28 C 7.447346 6.306965 5.211362 4.269107 2.794645 29 C 6.478542 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331458 7.342474 9.050904 9.478808 10.911658 33 H 5.010646 6.458453 8.786975 8.609229 9.786002 34 H 2.952326 3.073055 4.321932 4.696870 6.031555 35 H 4.930409 5.374491 6.848300 6.425992 7.132692 36 H 1.084756 2.125581 4.475312 3.907886 4.939802 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064266 4.650159 3.401998 40 H 6.932081 6.144224 5.894670 4.629253 3.402385 41 H 4.457907 3.726151 4.039144 2.673909 2.143539 42 H 2.759941 4.148496 6.475200 6.207035 7.351449 43 H 3.058116 4.073787 6.035792 6.087849 7.361714 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421107 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717609 32 H 11.926120 13.247655 13.643675 12.776295 11.401878 33 H 11.074096 12.194443 12.175026 11.023314 9.775568 34 H 6.936862 8.213834 8.682461 7.986625 6.666501 35 H 8.197718 9.056129 8.980400 8.024318 7.046492 36 H 6.270710 7.329768 7.304838 6.205646 4.916486 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631940 9.740296 9.747648 8.640833 7.374799 43 H 8.487826 9.693707 9.917521 8.980656 7.666755 31 32 33 34 35 31 C 0.000000 32 H 15.054342 0.000000 33 H 13.461816 4.166409 0.000000 34 H 10.072742 5.610052 6.085706 0.000000 35 H 10.099181 8.022421 6.978581 4.187793 0.000000 36 H 8.618909 6.900817 4.882184 3.961369 5.185155 37 H 6.628382 9.737053 9.759604 5.032185 7.665980 38 H 4.579107 11.772858 11.295692 6.812313 8.525548 39 H 2.673611 14.052488 13.176710 8.981300 9.941024 40 H 2.673770 13.255149 11.196344 8.609936 8.218231 41 H 4.593537 10.782900 8.885329 6.287609 6.417404 42 H 11.050188 5.198670 2.576495 4.789660 6.249067 43 H 11.272975 4.796779 3.545916 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634069 2.243046 0.000000 39 H 8.333342 4.693583 2.450806 0.000000 40 H 6.514249 6.336645 4.950920 4.297964 0.000000 41 H 4.097775 4.789958 4.289936 4.949507 2.475359 42 H 2.495237 7.476681 8.882287 10.717221 8.887339 43 H 3.194525 6.906373 8.551575 10.578274 9.394867 41 42 43 41 H 0.000000 42 H 6.536316 0.000000 43 H 7.010414 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202185 0.0637651 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4148057417 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000020 0.000015 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3183. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1947 68. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3183. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2018 744. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000986 0.000000105 -0.000000509 2 9 0.000000560 0.000001914 -0.000000491 3 9 0.000001166 -0.000000157 0.000000728 4 8 -0.000000445 -0.000000047 -0.000000194 5 1 -0.000000403 0.000000093 -0.000000213 6 7 0.000000854 -0.000000160 0.000000507 7 7 0.000000054 -0.000000162 0.000000071 8 7 0.000000415 -0.000000374 0.000000385 9 7 -0.000000274 -0.000000217 -0.000000036 10 7 -0.000000669 -0.000000549 -0.000000013 11 6 0.000000387 0.000000121 0.000000093 12 6 0.000000916 -0.000000431 0.000000556 13 6 0.000000258 -0.000000665 0.000000430 14 6 0.000000084 -0.000000152 0.000000073 15 6 0.000000439 0.000000422 0.000000067 16 6 0.000000475 0.000000863 -0.000000130 17 6 0.000000710 0.000001267 -0.000000179 18 6 0.000001309 0.000001348 0.000000093 19 6 0.000001703 0.000000689 0.000000416 20 6 0.000001201 0.000000323 0.000000360 21 6 0.000000088 -0.000000222 0.000000160 22 6 -0.000000324 -0.000000158 -0.000000106 23 6 -0.000001176 0.000000029 -0.000000564 24 6 -0.000000719 -0.000000143 -0.000000315 25 6 -0.000000723 -0.000000224 -0.000000252 26 6 -0.000001203 -0.000000139 -0.000000460 27 6 -0.000001145 -0.000000132 -0.000000458 28 6 -0.000000694 -0.000000387 -0.000000122 29 6 -0.000000262 -0.000000570 0.000000158 30 6 -0.000000239 -0.000000369 0.000000079 31 6 -0.000000607 -0.000000581 -0.000000306 32 1 0.000000201 0.000000323 -0.000000024 33 1 0.000001237 -0.000000658 0.000000849 34 1 -0.000000111 0.000000964 -0.000000433 35 1 0.000001465 0.000001613 0.000000112 36 1 0.000000358 -0.000000565 0.000000383 37 1 -0.000001570 0.000000163 -0.000000810 38 1 -0.000001574 0.000000025 -0.000000762 39 1 -0.000001537 -0.000000132 -0.000000692 40 1 0.000000173 -0.000000674 0.000000330 41 1 0.000000134 -0.000000505 0.000000257 42 1 0.000000598 -0.000000866 0.000000618 43 1 -0.000000122 -0.000001021 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001914 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000031 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 108 145 DE= 4.09D-12 DEPred=-9.63D-12 R=-4.25D-01 Trust test=-4.25D-01 RLast= 6.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00177 0.00233 0.00363 0.00440 0.00960 Eigenvalues --- 0.01188 0.01513 0.01548 0.01620 0.01830 Eigenvalues --- 0.01871 0.01963 0.02017 0.02060 0.02109 Eigenvalues --- 0.02126 0.02168 0.02173 0.02186 0.02216 Eigenvalues --- 0.02224 0.02235 0.02269 0.02321 0.02443 Eigenvalues --- 0.02479 0.02545 0.02587 0.02648 0.02838 Eigenvalues --- 0.03403 0.03712 0.04163 0.05332 0.05624 Eigenvalues --- 0.05749 0.05938 0.06607 0.06696 0.07553 Eigenvalues --- 0.07770 0.08670 0.09188 0.10409 0.12646 Eigenvalues --- 0.13288 0.14515 0.15622 0.15894 0.15953 Eigenvalues --- 0.16000 0.16007 0.16022 0.16042 0.16115 Eigenvalues --- 0.16646 0.17797 0.19969 0.20454 0.21403 Eigenvalues --- 0.22023 0.22425 0.22911 0.23105 0.24005 Eigenvalues --- 0.24111 0.24341 0.24510 0.24628 0.24992 Eigenvalues --- 0.25210 0.25895 0.26228 0.27390 0.28469 Eigenvalues --- 0.29464 0.29779 0.31014 0.31903 0.32387 Eigenvalues --- 0.33165 0.33918 0.34460 0.35043 0.35146 Eigenvalues --- 0.35334 0.35380 0.35422 0.35478 0.35541 Eigenvalues --- 0.35609 0.35691 0.35850 0.35980 0.36017 Eigenvalues --- 0.36071 0.36201 0.36687 0.40758 0.42363 Eigenvalues --- 0.42757 0.43784 0.44564 0.46052 0.46576 Eigenvalues --- 0.46896 0.48128 0.48376 0.49330 0.49835 Eigenvalues --- 0.51238 0.51549 0.52430 0.52802 0.53921 Eigenvalues --- 0.54760 0.56470 0.57195 0.59377 0.60708 Eigenvalues --- 0.64936 0.67539 1.38802 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-1.15272383D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.76749542D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002050 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R4 2.55793 -0.00000 0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 0.00000 0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96315 -0.00000 0.00000 0.00000 0.00000 2.96315 R22 2.77290 0.00000 0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 -0.00000 0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 -0.00000 0.00000 -0.00000 -0.00000 2.77552 R25 2.98652 0.00000 0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 0.00000 0.00000 0.00000 0.00000 2.05727 R31 2.51989 -0.00000 0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64456 0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 -0.00000 0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 -0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55365 0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79617 -0.00000 0.00000 -0.00000 -0.00000 1.79617 A5 1.90787 -0.00000 0.00000 -0.00000 -0.00000 1.90787 A6 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 -0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 0.00000 0.00000 0.00000 0.00000 1.99788 A10 2.15941 0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 -0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 -0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88966 -0.00000 0.00000 0.00000 0.00000 1.88966 A17 1.90191 0.00000 0.00000 -0.00000 -0.00000 1.90191 A18 1.96153 -0.00000 0.00000 0.00000 0.00000 1.96153 A19 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A20 1.90505 0.00000 0.00000 -0.00000 -0.00000 1.90505 A21 1.97115 0.00000 0.00000 -0.00000 -0.00000 1.97115 A22 2.00502 -0.00000 0.00000 0.00000 0.00000 2.00502 A23 2.00656 -0.00000 0.00000 0.00000 0.00000 2.00656 A24 2.12703 0.00000 0.00000 0.00000 0.00000 2.12703 A25 2.10828 0.00000 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0.00000 -2.56368 D41 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 D42 -0.07523 0.00000 0.00000 0.00000 0.00000 -0.07523 D43 0.10053 -0.00000 0.00000 0.00000 0.00000 0.10053 D44 2.67384 -0.00000 0.00000 -0.00000 -0.00000 2.67384 D45 -2.36174 -0.00000 0.00000 0.00000 0.00000 -2.36174 D46 0.21157 -0.00000 0.00000 -0.00000 -0.00000 0.21157 D47 -2.85263 0.00000 0.00000 0.00000 0.00000 -2.85263 D48 0.30340 0.00000 0.00000 0.00000 0.00000 0.30341 D49 -0.25728 -0.00000 0.00000 0.00000 0.00000 -0.25728 D50 2.89876 -0.00000 0.00000 0.00000 0.00000 2.89876 D51 2.32185 0.00000 0.00000 0.00000 0.00000 2.32186 D52 -0.80530 0.00000 0.00000 0.00000 0.00000 -0.80529 D53 0.03046 0.00000 0.00000 -0.00000 -0.00000 0.03046 D54 3.04216 0.00000 0.00000 -0.00000 -0.00000 3.04216 D55 -2.52106 0.00000 0.00000 -0.00000 -0.00000 -2.52106 D56 0.49064 0.00000 0.00000 -0.00000 -0.00000 0.49064 D57 1.19109 0.00000 0.00000 -0.00000 -0.00000 1.19109 D58 -2.08039 0.00000 0.00000 -0.00000 -0.00000 -2.08040 D59 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0.00000 0.00000 0.00015 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14122 0.00000 0.00000 0.00000 0.00000 3.14123 D100 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D103 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D104 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-5.760864D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733267 5.276110 7.319212 2 9 0 -1.124132 7.878260 3.771824 3 9 0 3.834230 9.718508 3.961284 4 8 0 3.139180 5.677386 4.877622 5 1 0 3.376297 5.429701 3.957926 6 7 0 5.318359 7.406731 0.969487 7 7 0 4.494921 6.002091 2.518941 8 7 0 4.996977 7.113151 3.110073 9 7 0 2.017022 7.547527 8.471826 10 7 0 -0.448334 9.374278 15.437620 11 6 0 4.707981 6.228371 1.237036 12 6 0 5.478131 7.936536 2.169332 13 6 0 4.934104 7.260034 4.554921 14 6 0 3.530500 6.987243 5.059299 15 6 0 2.380844 8.044485 4.920572 16 6 0 1.044651 7.520204 4.566575 17 6 0 0.090934 8.347722 4.105460 18 6 0 0.283518 9.778245 4.193647 19 6 0 1.558976 10.217526 4.182525 20 6 0 2.589610 9.395834 4.384406 21 6 0 3.039704 7.615085 6.291399 22 6 0 2.290621 6.927852 7.363305 23 6 0 1.090233 5.482058 8.895667 24 6 0 1.333300 6.743646 9.357391 25 6 0 0.942630 7.293548 10.668641 26 6 0 0.246458 6.522512 11.606338 27 6 0 -0.113415 7.052220 12.832485 28 6 0 0.221009 8.374227 13.142795 29 6 0 0.916190 9.154755 12.215217 30 6 0 1.270935 8.614287 10.991178 31 6 0 -0.149431 8.927600 14.412437 32 1 0 4.413036 5.519287 0.476851 33 1 0 5.925028 8.892385 2.399104 34 1 0 0.837732 6.466638 4.694962 35 1 0 -0.579347 10.398480 4.430183 36 1 0 3.646777 8.420251 6.691233 37 1 0 0.580730 4.667186 9.387381 38 1 0 -0.020569 5.496311 11.382938 39 1 0 -0.652517 6.446821 13.551721 40 1 0 1.175208 10.179287 12.455997 41 1 0 1.809363 9.212512 10.267254 42 1 0 5.278837 8.256611 4.810858 43 1 0 5.595455 6.522494 5.016074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245939 0.000000 3 F 5.951859 5.292236 0.000000 4 O 2.845870 4.923664 4.201600 0.000000 5 H 3.744513 5.126786 4.313187 0.981536 0.000000 6 N 7.596805 7.041386 4.061748 4.797184 4.075662 7 N 5.585372 6.055038 4.040869 2.739862 1.910400 8 N 5.634126 6.204134 2.977319 2.938888 2.485853 9 N 2.562883 5.662707 5.325448 4.204161 5.167989 10 N 9.352161 11.780729 12.254189 11.749503 12.726777 11 C 6.837294 6.569690 4.512873 4.002323 3.132810 12 C 6.900952 6.794207 3.014785 4.231937 3.728404 13 C 4.671468 6.139842 2.757938 2.414676 2.476546 14 C 3.356371 4.910917 2.959341 1.379081 1.913828 15 C 3.719776 3.692168 2.415558 2.485976 2.958836 16 C 3.617618 2.337403 3.602870 2.807095 3.190177 17 C 4.739226 1.344653 3.988999 4.125377 4.396615 18 C 5.669228 2.401948 3.558809 5.043776 5.341411 19 C 5.855490 3.583282 2.339818 4.857270 5.126047 20 C 5.130159 4.058346 1.353599 3.791061 4.065829 21 C 2.869491 4.873916 3.238071 2.400695 3.214699 22 C 1.743800 5.046043 4.663072 2.909009 3.875532 23 C 1.714968 6.074452 7.058694 4.514534 5.441517 24 C 2.543188 6.206841 6.649995 4.946356 5.920684 25 C 3.989215 7.223536 7.696131 6.400993 7.377693 26 C 4.705695 8.068221 9.029582 7.372767 8.335966 27 C 6.079554 9.154205 10.069320 8.703413 9.673079 28 C 6.767523 9.480004 9.958042 9.170701 10.148295 29 C 6.299394 8.779706 8.772696 8.418674 9.386746 30 C 4.984025 7.641803 7.563676 7.035005 8.002547 31 C 8.197059 10.736564 11.212569 10.596771 11.574232 32 H 7.352428 6.861620 5.487234 4.584156 3.633282 33 H 7.406468 7.252825 2.737575 4.923436 4.573416 34 H 3.017620 2.587232 4.482404 2.439866 2.839501 35 H 6.319284 2.661154 4.490200 6.026307 6.368588 36 H 3.733831 5.619455 3.028734 3.327183 4.060482 37 H 2.444679 6.689696 8.095903 5.282433 6.154316 38 H 4.431512 8.051123 9.368425 7.234358 8.165411 39 H 6.775448 9.895344 11.082027 9.497841 10.454988 40 H 7.123141 9.273433 8.913073 9.030840 9.981010 41 H 4.918536 7.250947 6.642393 6.581312 7.521473 42 H 5.267475 6.497750 2.223917 3.351864 3.512630 43 H 4.666306 6.967001 3.798552 2.601281 2.690453 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197789 6.630626 6.149570 0.000000 10 N 15.698818 14.237264 13.665011 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830940 15.431815 12 C 1.321305 2.197955 1.339576 7.200836 14.602656 13 C 3.608948 2.433211 1.453655 4.892256 12.323710 14 C 4.483188 2.890338 2.442518 3.774900 11.368316 15 C 4.964554 3.795857 3.315033 3.604267 10.971823 16 C 5.587173 4.289736 4.231781 4.024580 11.128622 17 C 6.168125 5.235851 5.155989 4.838934 11.391333 18 C 6.431866 5.899143 5.522096 5.126788 11.275005 19 C 5.688334 5.399738 4.754697 5.073145 11.463748 20 C 4.802528 4.315977 3.553868 4.522289 11.463120 21 C 5.792964 4.353257 3.768779 2.409295 9.945579 22 C 7.090658 5.402206 5.044668 1.299105 8.870257 23 C 9.187260 7.247411 7.169115 2.303202 7.766191 24 C 9.310065 7.570347 7.251762 1.377653 6.860294 25 C 10.641119 8.983555 8.579174 2.458622 5.385850 26 C 11.817302 10.044952 9.752067 3.743089 4.826389 27 C 13.052225 11.344987 10.983858 4.878467 3.505831 28 C 13.232855 11.694427 11.182831 5.072184 2.591205 29 C 12.202505 10.805757 10.184528 4.219951 3.506280 30 C 10.875391 9.433793 8.845825 2.835799 4.827455 31 C 14.591870 13.099002 12.550744 6.472169 1.157525 32 H 2.150522 2.099984 3.132929 8.589194 16.196249 33 H 2.149191 3.226975 2.128950 7.345686 14.520842 34 H 5.902453 4.280876 4.497685 4.101677 11.203261 35 H 7.463908 6.980636 6.605412 5.586049 11.055760 36 H 6.046469 4.896414 4.044287 2.566760 9.704607 37 H 10.040477 8.017377 8.055469 3.346273 7.734409 38 H 11.857227 9.960718 9.809701 4.102906 5.626905 39 H 13.960136 12.182616 11.890702 5.843229 3.488311 40 H 12.521689 11.278943 10.552413 4.848549 3.489127 41 H 10.100613 8.806554 8.111316 2.457409 5.644116 42 H 3.934462 3.309119 2.068724 4.954283 12.123438 43 H 4.151328 2.778069 2.083241 5.079183 12.380173 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070877 3.611971 1.516218 0.000000 15 C 4.720410 4.144172 2.695960 1.568029 0.000000 16 C 5.116117 5.057258 3.898162 2.589647 1.478376 17 C 5.834092 5.739300 4.984112 3.819860 2.449499 18 C 6.396798 5.871435 5.300929 4.368287 2.816579 19 C 5.874137 4.961415 4.502990 3.884631 2.437680 20 C 4.942292 3.921690 3.176061 2.672464 1.468741 21 C 5.500246 4.800073 2.594257 1.467357 1.580396 22 C 6.622995 6.176975 3.871093 2.617110 2.687369 23 C 8.502923 8.397719 6.064537 4.789384 4.902355 24 C 8.808753 8.382768 6.024630 4.833282 4.740769 25 C 10.211153 9.655178 7.301409 6.185112 5.972660 26 C 11.292215 10.882415 8.499438 7.339252 7.181328 27 C 12.584873 12.072707 9.697356 8.585148 8.354896 28 C 12.902895 12.175623 9.859324 8.844171 8.507559 29 C 11.977556 11.100233 8.855153 7.920851 7.522616 30 C 10.613631 9.797184 7.528494 6.552869 6.197486 31 C 14.299352 13.510932 11.215780 10.236604 9.862945 32 H 1.080589 3.137197 4.464567 4.892095 5.500280 33 H 3.150964 1.079889 2.879939 4.054623 4.431476 34 H 5.195464 5.483859 4.174847 2.766726 2.218490 35 H 7.452640 6.918501 6.345356 5.378026 3.813726 36 H 5.973169 4.902594 2.750844 2.174911 2.208852 37 H 9.268205 9.315225 7.001957 5.728534 5.882087 38 H 11.217594 11.003679 8.618661 7.404146 7.349976 39 H 13.432577 13.013950 10.621397 9.482137 9.287117 40 H 12.407873 11.373679 9.223793 8.393312 7.924240 41 H 9.942430 8.981332 6.797568 5.919200 5.502535 42 H 4.148715 2.668301 1.085132 2.174787 2.907817 43 H 3.892974 3.180758 1.092709 2.117050 3.557992 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743038 4.083674 3.662322 2.647692 22 C 3.118497 4.179498 4.711680 4.634071 3.879970 23 C 4.785097 5.670689 6.420047 6.697617 6.157698 24 C 4.861922 5.630214 6.080714 6.236827 5.774340 25 C 6.107127 6.701643 6.966613 7.141374 6.828159 26 C 7.154773 7.721318 8.096244 8.395763 8.118044 27 C 8.359749 8.825024 9.067430 9.361510 9.174362 28 C 8.657903 9.038309 9.058831 9.245233 9.130352 29 C 7.822403 8.191490 8.070601 8.128148 8.011245 30 C 6.521023 6.991178 6.966794 7.000792 6.782268 31 C 10.017365 10.326074 10.263270 10.451491 10.405911 32 H 5.663526 6.312481 7.000443 6.629564 5.798403 33 H 5.513519 6.102865 5.985964 4.898877 3.914064 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477832 4.397215 4.403816 3.725952 2.718605 37 H 5.620953 6.456387 7.292882 7.671620 7.171155 38 H 7.189829 7.816947 8.373370 8.753901 8.426077 39 H 9.206812 9.664263 9.977379 10.338798 10.161089 40 H 8.326509 8.617526 8.319999 8.282456 8.231945 41 H 5.995535 6.455119 6.287843 6.172250 5.937196 42 H 4.304684 5.236432 5.258282 4.251747 2.951547 43 H 4.680523 5.870301 6.284343 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365238 0.000000 25 C 4.864294 3.588323 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975516 4.405987 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331459 7.342475 9.050904 9.478808 10.911659 33 H 5.010644 6.458451 8.786973 8.609228 9.786001 34 H 2.952325 3.073054 4.321930 4.696868 6.031553 35 H 4.930411 5.374494 6.848303 6.425995 7.132698 36 H 1.084756 2.125581 4.475312 3.907887 4.939802 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064266 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457907 3.726151 4.039144 2.673909 2.143539 42 H 2.759941 4.148496 6.475199 6.207035 7.351449 43 H 3.058115 4.073786 6.035791 6.087849 7.361713 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421107 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452467 1.433680 2.452534 3.717609 32 H 11.926119 13.247654 13.643676 12.776298 11.401881 33 H 11.074096 12.194443 12.175024 11.023310 9.775564 34 H 6.936847 8.213822 8.682461 7.986637 6.666513 35 H 8.197700 9.056116 8.980410 8.024353 7.046527 36 H 6.270713 7.329770 7.304838 6.205643 4.916483 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631946 9.740300 9.747647 8.640826 7.374792 43 H 8.487835 9.693714 9.917519 8.980645 7.666742 31 32 33 34 35 31 C 0.000000 32 H 15.054343 0.000000 33 H 13.461815 4.166409 0.000000 34 H 10.072743 5.610056 6.085704 0.000000 35 H 10.099193 8.022421 6.978574 4.187793 0.000000 36 H 8.618909 6.900817 4.882183 3.961368 5.185158 37 H 6.628382 9.737052 9.759602 5.032184 7.665985 38 H 4.579107 11.772855 11.295695 6.812286 8.525509 39 H 2.673611 14.052486 13.176712 8.981282 9.940997 40 H 2.673770 13.255152 11.196339 8.609955 8.218285 41 H 4.593537 10.782904 8.885323 6.287634 6.417465 42 H 11.050187 5.198670 2.576495 4.789660 6.249067 43 H 11.272972 4.796778 3.545917 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634075 2.243046 0.000000 39 H 8.333346 4.693583 2.450806 0.000000 40 H 6.514244 6.336645 4.950920 4.297964 0.000000 41 H 4.097767 4.789958 4.289936 4.949507 2.475359 42 H 2.495237 7.476680 8.882297 10.717228 8.887328 43 H 3.194524 6.906371 8.551593 10.578287 9.394848 41 42 43 41 H 0.000000 42 H 6.536303 0.000000 43 H 7.010391 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202185 0.0637651 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4147505458 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 911. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1031 316. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2460. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3240 322. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000988 0.000000140 -0.000000509 2 9 0.000000655 0.000001926 -0.000000452 3 9 0.000001436 -0.000000086 0.000000638 4 8 -0.000000438 -0.000000013 -0.000000159 5 1 -0.000000402 0.000000088 -0.000000249 6 7 0.000000885 -0.000000139 0.000000547 7 7 0.000000019 -0.000000135 0.000000072 8 7 0.000000417 -0.000000393 0.000000290 9 7 -0.000000236 -0.000000262 -0.000000039 10 7 -0.000000637 -0.000000590 -0.000000119 11 6 0.000000376 0.000000090 0.000000131 12 6 0.000000930 -0.000000420 0.000000567 13 6 0.000000249 -0.000000697 0.000000408 14 6 0.000000101 -0.000000161 0.000000105 15 6 0.000000466 0.000000141 0.000000148 16 6 0.000000256 0.000000909 -0.000000253 17 6 0.000000845 0.000001491 -0.000000198 18 6 0.000001273 0.000001181 0.000000153 19 6 0.000001281 0.000000823 0.000000392 20 6 0.000001178 0.000000325 0.000000448 21 6 0.000000076 -0.000000270 0.000000183 22 6 -0.000000335 -0.000000137 -0.000000133 23 6 -0.000001193 0.000000045 -0.000000551 24 6 -0.000000733 -0.000000126 -0.000000278 25 6 -0.000000723 -0.000000233 -0.000000238 26 6 -0.000001169 -0.000000124 -0.000000527 27 6 -0.000001180 -0.000000357 -0.000000521 28 6 -0.000000668 -0.000000412 -0.000000198 29 6 -0.000000166 -0.000000454 -0.000000008 30 6 -0.000000241 -0.000000432 0.000000028 31 6 -0.000000724 -0.000000420 0.000000077 32 1 0.000000189 0.000000315 -0.000000033 33 1 0.000001249 -0.000000668 0.000000845 34 1 -0.000000092 0.000000966 -0.000000422 35 1 0.000001586 0.000001545 0.000000081 36 1 0.000000377 -0.000000535 0.000000387 37 1 -0.000001574 0.000000164 -0.000000808 38 1 -0.000001538 0.000000030 -0.000000735 39 1 -0.000001516 -0.000000141 -0.000000644 40 1 0.000000137 -0.000000636 0.000000342 41 1 0.000000092 -0.000000494 0.000000259 42 1 0.000000616 -0.000000834 0.000000627 43 1 -0.000000134 -0.000001012 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001926 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000033 Search for a local minimum. Step number 146 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 108 146 DE= 2.55D-11 DEPred=-5.76D-12 R=-4.42D+00 Trust test=-4.42D+00 RLast= 7.20D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00143 0.00232 0.00390 0.00439 0.00962 Eigenvalues --- 0.01188 0.01513 0.01549 0.01622 0.01830 Eigenvalues --- 0.01871 0.01963 0.02020 0.02060 0.02109 Eigenvalues --- 0.02126 0.02168 0.02173 0.02186 0.02216 Eigenvalues --- 0.02224 0.02235 0.02269 0.02323 0.02444 Eigenvalues --- 0.02479 0.02545 0.02587 0.02649 0.02837 Eigenvalues --- 0.03394 0.03709 0.04147 0.05347 0.05623 Eigenvalues --- 0.05760 0.05938 0.06604 0.06696 0.07553 Eigenvalues --- 0.07767 0.08673 0.09188 0.10412 0.12640 Eigenvalues --- 0.13287 0.14527 0.15638 0.15894 0.15956 Eigenvalues --- 0.15999 0.16008 0.16022 0.16043 0.16116 Eigenvalues --- 0.16665 0.17798 0.19986 0.20487 0.21411 Eigenvalues --- 0.22023 0.22423 0.22911 0.23113 0.24005 Eigenvalues --- 0.24112 0.24340 0.24508 0.24628 0.24993 Eigenvalues --- 0.25218 0.25896 0.26225 0.27432 0.28474 Eigenvalues --- 0.29461 0.29781 0.31043 0.31907 0.32387 Eigenvalues --- 0.33164 0.33917 0.34466 0.35045 0.35151 Eigenvalues --- 0.35336 0.35379 0.35422 0.35478 0.35542 Eigenvalues --- 0.35609 0.35687 0.35846 0.35978 0.36017 Eigenvalues --- 0.36066 0.36200 0.36687 0.40764 0.42369 Eigenvalues --- 0.42757 0.43860 0.44550 0.46051 0.46561 Eigenvalues --- 0.46897 0.48128 0.48375 0.49330 0.49879 Eigenvalues --- 0.51233 0.51559 0.52427 0.52803 0.53920 Eigenvalues --- 0.54880 0.56475 0.57190 0.59356 0.60718 Eigenvalues --- 0.64939 0.67540 1.39249 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-1.57190173D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.43383242D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003042 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 0.00000 0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 -0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 -0.00000 0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 -0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 -0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96315 0.00000 0.00000 -0.00000 -0.00000 2.96314 R22 2.77290 0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98651 -0.00000 0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 -0.00000 0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 -0.00000 0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 -0.00000 0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 -0.00000 0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 0.00000 0.00000 0.00000 0.00000 2.51989 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64456 -0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 -0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 0.00000 0.00000 2.70926 R45 2.61590 -0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79617 -0.00000 0.00000 -0.00000 -0.00000 1.79617 A5 1.90787 0.00000 0.00000 0.00000 0.00000 1.90787 A6 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 -0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99788 -0.00000 0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93104 0.00000 0.00000 -0.00000 -0.00000 1.93104 A16 1.88966 -0.00000 0.00000 -0.00000 -0.00000 1.88966 A17 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A18 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A19 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A20 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A21 1.97115 -0.00000 0.00000 -0.00000 -0.00000 1.97114 A22 2.00502 0.00000 0.00000 -0.00000 -0.00000 2.00502 A23 2.00656 0.00000 0.00000 -0.00000 -0.00000 2.00656 A24 2.12703 0.00000 0.00000 0.00000 0.00000 2.12703 A25 2.10828 0.00000 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0.00000 0.00000 -0.21495 D60 -2.56676 0.00000 0.00000 0.00000 0.00000 -2.56676 D61 2.31334 -0.00000 0.00000 -0.00000 -0.00000 2.31334 D62 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D63 3.13311 0.00000 0.00000 0.00000 0.00000 3.13312 D64 -0.20402 -0.00000 0.00000 -0.00000 -0.00000 -0.20402 D65 -0.02306 -0.00000 0.00000 -0.00000 -0.00000 -0.02306 D66 2.92299 -0.00000 0.00000 -0.00000 -0.00000 2.92299 D67 -2.84909 0.00000 0.00000 0.00000 0.00000 -2.84909 D68 0.46852 -0.00000 0.00000 0.00000 0.00000 0.46852 D69 0.48412 0.00000 0.00000 0.00000 0.00000 0.48412 D70 -2.48146 0.00000 0.00000 0.00000 0.00000 -2.48146 D71 -0.25695 -0.00000 0.00000 -0.00000 -0.00000 -0.25695 D72 2.69625 0.00000 0.00000 -0.00000 -0.00000 2.69625 D73 2.76717 -0.00000 0.00000 -0.00000 -0.00000 2.76717 D74 -0.24004 -0.00000 0.00000 -0.00000 -0.00000 -0.24004 D75 -0.09100 0.00000 0.00000 -0.00000 -0.00000 -0.09101 D76 3.02348 0.00000 0.00000 -0.00000 -0.00000 3.02347 D77 1.24801 0.00000 0.00000 -0.00000 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-3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14122 D100 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D101 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D103 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D104 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D105 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 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 0.000171 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.101975D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733249 5.276112 7.319206 2 9 0 -1.124127 7.878283 3.771820 3 9 0 3.834244 9.718503 3.961289 4 8 0 3.139171 5.677383 4.877620 5 1 0 3.376280 5.429702 3.957921 6 7 0 5.318369 7.406728 0.969490 7 7 0 4.494903 6.002095 2.518935 8 7 0 4.996976 7.113144 3.110073 9 7 0 2.017024 7.547523 8.471828 10 7 0 -0.448340 9.374282 15.437617 11 6 0 4.707971 6.228377 1.237032 12 6 0 5.478146 7.936525 2.169337 13 6 0 4.934104 7.260021 4.554922 14 6 0 3.530498 6.987238 5.059300 15 6 0 2.380847 8.044486 4.920572 16 6 0 1.044652 7.520213 4.566572 17 6 0 0.090940 8.347738 4.105459 18 6 0 0.283532 9.778259 4.193651 19 6 0 1.558993 10.217533 4.182532 20 6 0 2.589623 9.395835 4.384410 21 6 0 3.039704 7.615080 6.291400 22 6 0 2.290617 6.927849 7.363304 23 6 0 1.090218 5.482060 8.895662 24 6 0 1.333297 6.743643 9.357391 25 6 0 0.942630 7.293546 10.668642 26 6 0 0.246507 6.522493 11.606361 27 6 0 -0.113368 7.052202 12.832507 28 6 0 0.221006 8.374227 13.142794 29 6 0 0.916141 9.154771 12.215195 30 6 0 1.270888 8.614302 10.991157 31 6 0 -0.149435 8.927602 14.412435 32 1 0 4.413016 5.519302 0.476844 33 1 0 5.925059 8.892366 2.399115 34 1 0 0.837727 6.466647 4.694955 35 1 0 -0.579330 10.398498 4.430189 36 1 0 3.646780 8.420243 6.691236 37 1 0 0.580704 4.667192 9.387373 38 1 0 -0.020479 5.496276 11.382981 39 1 0 -0.652432 6.446790 13.551761 40 1 0 1.175122 10.179317 12.455958 41 1 0 1.809280 9.212539 10.267217 42 1 0 5.278843 8.256596 4.810863 43 1 0 5.595450 6.522476 5.016073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245936 0.000000 3 F 5.951859 5.292236 0.000000 4 O 2.845870 4.923665 4.201600 0.000000 5 H 3.744513 5.126778 4.313184 0.981536 0.000000 6 N 7.596809 7.041390 4.061747 4.797189 4.075667 7 N 5.585373 6.055023 4.040859 2.739862 1.910401 8 N 5.634128 6.204132 2.977315 2.938889 2.485856 9 N 2.562883 5.662713 5.325449 4.204160 5.167987 10 N 9.352161 11.780727 12.254188 11.749503 12.726777 11 C 6.837296 6.569681 4.512865 4.002325 3.132813 12 C 6.900957 6.794215 3.014789 4.231941 3.728409 13 C 4.671470 6.139842 2.757938 2.414676 2.476549 14 C 3.356372 4.910917 2.959340 1.379081 1.913828 15 C 3.719774 3.692168 2.415558 2.485976 2.958830 16 C 3.617617 2.337402 3.602870 2.807096 3.190170 17 C 4.739223 1.344653 3.988998 4.125378 4.396608 18 C 5.669224 2.401948 3.558809 5.043776 5.341405 19 C 5.855487 3.583281 2.339818 4.857270 5.126042 20 C 5.130158 4.058346 1.353599 3.791061 4.065825 21 C 2.869491 4.873916 3.238071 2.400695 3.214698 22 C 1.743800 5.046044 4.663072 2.909009 3.875531 23 C 1.714968 6.074453 7.058695 4.514534 5.441517 24 C 2.543188 6.206847 6.649996 4.946356 5.920684 25 C 3.989215 7.223542 7.696131 6.400993 7.377692 26 C 4.705695 8.068262 9.029589 7.372766 8.335965 27 C 6.079554 9.154240 10.069326 8.703411 9.673078 28 C 6.767523 9.480006 9.958042 9.170701 10.148294 29 C 6.299394 8.779676 8.772689 8.418675 9.386745 30 C 4.984025 7.641770 7.563670 7.035006 8.002547 31 C 8.197059 10.736564 11.212568 10.596771 11.574231 32 H 7.352429 6.861604 5.487224 4.584158 3.633284 33 H 7.406474 7.252841 2.737589 4.923441 4.573422 34 H 3.017620 2.587232 4.482404 2.439867 2.839494 35 H 6.319279 2.661154 4.490200 6.026307 6.368581 36 H 3.733832 5.619454 3.028734 3.327183 4.060481 37 H 2.444679 6.689693 8.095903 5.282434 6.154316 38 H 4.431512 8.051197 9.368436 7.234356 8.165409 39 H 6.775448 9.895399 11.082036 9.497839 10.454987 40 H 7.123141 9.273379 8.913062 9.030841 9.981010 41 H 4.918537 7.250883 6.642380 6.581314 7.521473 42 H 5.267476 6.497751 2.223919 3.351864 3.512632 43 H 4.666309 6.967001 3.798553 2.601280 2.690456 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197791 6.630623 6.149570 0.000000 10 N 15.698819 14.237262 13.665012 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431813 12 C 1.321305 2.197955 1.339576 7.200839 14.602659 13 C 3.608948 2.433212 1.453655 4.892255 12.323711 14 C 4.483190 2.890335 2.442518 3.774900 11.368316 15 C 4.964556 3.795847 3.315031 3.604269 10.971823 16 C 5.587175 4.289724 4.231779 4.024584 11.128622 17 C 6.168128 5.235837 5.155986 4.838938 11.391332 18 C 6.431870 5.899130 5.522094 5.126790 11.275000 19 C 5.688336 5.399726 4.754695 5.073146 11.463743 20 C 4.802529 4.315966 3.553865 4.522290 11.463117 21 C 5.792966 4.353254 3.768779 2.409295 9.945578 22 C 7.090660 5.402204 5.044669 1.299105 8.870257 23 C 9.187264 7.247411 7.169117 2.303202 7.766191 24 C 9.310068 7.570345 7.251762 1.377653 6.860294 25 C 10.641121 8.983553 8.579174 2.458622 5.385850 26 C 11.817305 10.044949 9.752063 3.743090 4.826389 27 C 13.052227 11.344984 10.983854 4.878467 3.505832 28 C 13.232857 11.694425 11.182831 5.072184 2.591206 29 C 12.202505 10.805756 10.184532 4.219951 3.506280 30 C 10.875392 9.433792 8.845828 2.835799 4.827455 31 C 14.591871 13.099000 12.550744 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589192 16.196246 33 H 2.149191 3.226975 2.128950 7.345691 14.520847 34 H 5.902456 4.280865 4.497683 4.101683 11.203263 35 H 7.463911 6.980623 6.605410 5.586051 11.055753 36 H 6.046470 4.896411 4.044287 2.566759 9.704607 37 H 10.040482 8.017378 8.055472 3.346273 7.734409 38 H 11.857230 9.960714 9.809695 4.102906 5.626906 39 H 13.960139 12.182613 11.890697 5.843229 3.488312 40 H 12.521688 11.278943 10.552418 4.848549 3.489127 41 H 10.100613 8.806554 8.111324 2.457409 5.644116 42 H 3.934461 3.309119 2.068724 4.954282 12.123438 43 H 4.151326 2.778074 2.083241 5.079182 12.380177 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070877 3.611975 1.516218 0.000000 15 C 4.720405 4.144178 2.695960 1.568029 0.000000 16 C 5.116109 5.057264 3.898162 2.589647 1.478376 17 C 5.834083 5.739307 4.984112 3.819860 2.449499 18 C 6.396789 5.871443 5.300930 4.368287 2.816579 19 C 5.874129 4.961423 4.502990 3.884631 2.437680 20 C 4.942284 3.921697 3.176061 2.672463 1.468741 21 C 5.500245 4.800076 2.594258 1.467357 1.580396 22 C 6.622995 6.176978 3.871094 2.617111 2.687369 23 C 8.502925 8.397724 6.064539 4.789385 4.902356 24 C 8.808754 8.382771 6.024630 4.833283 4.740771 25 C 10.211153 9.655181 7.301408 6.185112 5.972661 26 C 11.292216 10.882415 8.499430 7.339251 7.181340 27 C 12.584873 12.072707 9.697349 8.585147 8.354906 28 C 12.902894 12.175626 9.859325 8.844171 8.507560 29 C 11.977554 11.100237 8.855161 7.920852 7.522607 30 C 10.613629 9.797189 7.528502 6.552870 6.197475 31 C 14.299351 13.510934 11.215782 10.236604 9.862945 32 H 1.080589 3.137197 4.464567 4.892093 5.500272 33 H 3.150964 1.079889 2.879938 4.054629 4.431488 34 H 5.195458 5.483865 4.174847 2.766727 2.218490 35 H 7.452631 6.918510 6.345356 5.378026 3.813725 36 H 5.973168 4.902596 2.750846 2.174911 2.208852 37 H 9.268208 9.315230 7.001959 5.728535 5.882086 38 H 11.217596 11.003677 8.618646 7.404144 7.349997 39 H 13.432578 13.013949 10.621386 9.482135 9.287132 40 H 12.407870 11.373684 9.223806 8.393313 7.924223 41 H 9.942427 8.981339 6.797585 5.919203 5.502513 42 H 4.148715 2.668300 1.085132 2.174787 2.907818 43 H 3.892976 3.180754 1.092709 2.117050 3.557992 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743038 4.083672 3.662321 2.647692 22 C 3.118498 4.179499 4.711679 4.634070 3.879969 23 C 4.785099 5.670689 6.420045 6.697616 6.157698 24 C 4.861926 5.630218 6.080716 6.236827 5.774340 25 C 6.107131 6.701647 6.966615 7.141375 6.828160 26 C 7.154797 7.721351 8.096275 8.395784 8.118058 27 C 8.359769 8.825052 9.067456 9.361527 9.174373 28 C 8.657905 9.038310 9.058829 9.245230 9.130351 29 C 7.822387 8.191464 8.070570 8.128124 8.011232 30 C 6.521005 6.991150 6.966761 7.000766 6.782253 31 C 10.017366 10.326073 10.263266 10.451487 10.405910 32 H 5.663514 6.312466 7.000429 6.629551 5.798392 33 H 5.513532 6.102882 5.985983 4.898895 3.914079 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477832 4.397214 4.403813 3.725950 2.718603 37 H 5.620952 6.456384 7.292877 7.671616 7.171154 38 H 7.189872 7.817005 8.373426 8.753939 8.426100 39 H 9.206843 9.664307 9.977421 10.338828 10.161107 40 H 8.326480 8.617480 8.319946 8.282415 8.231921 41 H 5.995497 6.455063 6.287778 6.172200 5.937166 42 H 4.304685 5.236434 5.258283 4.251748 2.951548 43 H 4.680523 5.870300 6.284343 5.535452 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615456 2.219634 1.365238 0.000000 25 C 4.864294 3.588323 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975517 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269107 2.794645 29 C 6.478542 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331456 7.342473 9.050905 9.478808 10.911658 33 H 5.010650 6.458457 8.786979 8.609233 9.786005 34 H 2.952327 3.073057 4.321933 4.696874 6.031559 35 H 4.930409 5.374492 6.848300 6.425996 7.132699 36 H 1.084756 2.125580 4.475313 3.907886 4.939801 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869495 5.064265 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457907 3.726152 4.039144 2.673909 2.143539 42 H 2.759942 4.148496 6.475200 6.207034 7.351448 43 H 3.058117 4.073787 6.035793 6.087849 7.361713 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717609 32 H 11.926121 13.247655 13.643674 12.776293 11.401876 33 H 11.074097 12.194445 12.175028 11.023317 9.775572 34 H 6.936873 8.213843 8.682465 7.986624 6.666499 35 H 8.197736 9.056146 8.980407 8.024314 7.046486 36 H 6.270708 7.329766 7.304837 6.205646 4.916487 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631936 9.740292 9.747647 8.640834 7.374801 43 H 8.487821 9.693702 9.917521 8.980661 7.666759 31 32 33 34 35 31 C 0.000000 32 H 15.054341 0.000000 33 H 13.461819 4.166409 0.000000 34 H 10.072746 5.610046 6.085715 0.000000 35 H 10.099188 8.022407 6.978594 4.187793 0.000000 36 H 8.618908 6.900815 4.882187 3.961369 5.185155 37 H 6.628382 9.737054 9.759609 5.032185 7.665978 38 H 4.579107 11.772860 11.295693 6.812329 8.525574 39 H 2.673611 14.052489 13.176712 8.981313 9.941047 40 H 2.673770 13.255145 11.196348 8.609931 8.218218 41 H 4.593537 10.782896 8.885335 6.287602 6.417387 42 H 11.050187 5.198669 2.576495 4.789662 6.249068 43 H 11.272975 4.796781 3.545911 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634066 2.243045 0.000000 39 H 8.333339 4.693583 2.450805 0.000000 40 H 6.514250 6.336645 4.950920 4.297965 0.000000 41 H 4.097778 4.789959 4.289936 4.949507 2.475359 42 H 2.495238 7.476682 8.882280 10.717216 8.887342 43 H 3.194527 6.906375 8.551565 10.578267 9.394875 41 42 43 41 H 0.000000 42 H 6.536321 0.000000 43 H 7.010424 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202186 0.0637651 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4148199993 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000034 0.000025 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2659. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2540 1396. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2659. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2753 1236. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001036 -0.000000062 -0.000000523 2 9 0.000000574 0.000001916 -0.000000494 3 9 0.000001105 -0.000000154 0.000000744 4 8 -0.000000448 0.000000015 -0.000000313 5 1 -0.000000386 0.000000048 -0.000000155 6 7 0.000000880 -0.000000146 0.000000159 7 7 0.000000209 0.000000115 0.000000081 8 7 0.000000380 -0.000000503 0.000000490 9 7 -0.000000398 -0.000000232 0.000000107 10 7 -0.000000595 -0.000000679 -0.000000283 11 6 0.000000290 -0.000000068 0.000000244 12 6 0.000000818 -0.000000506 0.000000855 13 6 0.000000227 -0.000000615 0.000000264 14 6 -0.000000017 -0.000000224 0.000000079 15 6 0.000000579 0.000000515 0.000000037 16 6 0.000000535 0.000000866 -0.000000056 17 6 0.000000535 0.000001142 -0.000000200 18 6 0.000001398 0.000001467 0.000000067 19 6 0.000001785 0.000000691 0.000000418 20 6 0.000001156 0.000000297 0.000000335 21 6 0.000000210 -0.000000197 0.000000100 22 6 -0.000000340 -0.000000122 -0.000000050 23 6 -0.000001096 0.000000146 -0.000000587 24 6 -0.000000704 -0.000000103 -0.000000343 25 6 -0.000000713 -0.000000229 -0.000000291 26 6 -0.000001147 -0.000000098 -0.000000594 27 6 -0.000001189 -0.000000182 -0.000000434 28 6 -0.000000663 -0.000000485 -0.000000271 29 6 -0.000000199 -0.000000476 0.000000123 30 6 -0.000000250 -0.000000512 0.000000035 31 6 -0.000000746 -0.000000335 0.000000220 32 1 0.000000217 0.000000342 -0.000000060 33 1 0.000001265 -0.000000580 0.000000856 34 1 -0.000000111 0.000000923 -0.000000440 35 1 0.000001438 0.000001623 0.000000125 36 1 0.000000355 -0.000000573 0.000000413 37 1 -0.000001556 0.000000167 -0.000000831 38 1 -0.000001591 0.000000028 -0.000000754 39 1 -0.000001555 -0.000000125 -0.000000663 40 1 0.000000172 -0.000000674 0.000000359 41 1 0.000000144 -0.000000500 0.000000258 42 1 0.000000583 -0.000000897 0.000000629 43 1 -0.000000116 -0.000001022 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001916 RMS 0.000000659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000059 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 108 147 DE= -1.64D-11 DEPred=-1.10D-11 R= 1.49D+00 Trust test= 1.49D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00189 0.00234 0.00366 0.00443 0.00961 Eigenvalues --- 0.01188 0.01513 0.01548 0.01622 0.01830 Eigenvalues --- 0.01871 0.01963 0.02016 0.02060 0.02109 Eigenvalues --- 0.02126 0.02169 0.02174 0.02186 0.02216 Eigenvalues --- 0.02224 0.02235 0.02269 0.02322 0.02443 Eigenvalues --- 0.02479 0.02545 0.02587 0.02649 0.02840 Eigenvalues --- 0.03409 0.03710 0.04167 0.05331 0.05624 Eigenvalues --- 0.05747 0.05938 0.06607 0.06696 0.07554 Eigenvalues --- 0.07773 0.08670 0.09187 0.10407 0.12644 Eigenvalues --- 0.13288 0.14506 0.15615 0.15895 0.15952 Eigenvalues --- 0.15999 0.16008 0.16022 0.16045 0.16116 Eigenvalues --- 0.16645 0.17796 0.19966 0.20453 0.21403 Eigenvalues --- 0.22023 0.22422 0.22911 0.23098 0.24005 Eigenvalues --- 0.24113 0.24345 0.24513 0.24630 0.24991 Eigenvalues --- 0.25208 0.25895 0.26237 0.27370 0.28469 Eigenvalues --- 0.29466 0.29786 0.31020 0.31904 0.32389 Eigenvalues --- 0.33165 0.33917 0.34457 0.35046 0.35148 Eigenvalues --- 0.35336 0.35378 0.35422 0.35479 0.35542 Eigenvalues --- 0.35609 0.35690 0.35849 0.35982 0.36016 Eigenvalues --- 0.36076 0.36201 0.36687 0.40771 0.42370 Eigenvalues --- 0.42757 0.43829 0.44576 0.46051 0.46535 Eigenvalues --- 0.46897 0.48136 0.48376 0.49341 0.49830 Eigenvalues --- 0.51226 0.51544 0.52450 0.52806 0.53938 Eigenvalues --- 0.54744 0.56464 0.57212 0.59380 0.60709 Eigenvalues --- 0.64935 0.67539 1.39054 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-4.20085950D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.89372880D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R4 2.55793 -0.00000 0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 0.00000 0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 -0.00000 0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96314 -0.00000 0.00000 0.00000 0.00000 2.96315 R22 2.77290 -0.00000 0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 -0.00000 0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 -0.00000 0.00000 -0.00000 -0.00000 2.77552 R25 2.98651 0.00000 0.00000 0.00000 0.00000 2.98651 R26 2.54025 0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 0.00000 0.00000 0.00000 0.00000 2.05727 R31 2.51989 -0.00000 0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 0.00000 0.00000 2.70926 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 -0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79617 0.00000 0.00000 0.00000 0.00000 1.79617 A5 1.90787 -0.00000 0.00000 -0.00000 -0.00000 1.90787 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 -0.00000 0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 -0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 -0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 -0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88966 0.00000 0.00000 0.00000 0.00000 1.88966 A17 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A18 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A19 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A20 1.90505 -0.00000 0.00000 -0.00000 -0.00000 1.90505 A21 1.97114 0.00000 0.00000 0.00000 0.00000 1.97115 A22 2.00502 -0.00000 0.00000 0.00000 0.00000 2.00502 A23 2.00656 -0.00000 0.00000 0.00000 0.00000 2.00656 A24 2.12703 -0.00000 0.00000 -0.00000 -0.00000 2.12703 A25 2.10828 -0.00000 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2.18929 -0.00000 0.00000 -0.00000 -0.00000 2.18929 A45 2.02629 -0.00000 0.00000 0.00000 0.00000 2.02629 A46 2.14644 -0.00000 0.00000 -0.00000 -0.00000 2.14644 A47 1.92981 0.00000 0.00000 0.00000 0.00000 1.92981 A48 1.94080 0.00000 0.00000 0.00000 0.00000 1.94080 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19489 -0.00000 0.00000 -0.00000 -0.00000 2.19489 A51 2.09906 0.00000 0.00000 0.00000 0.00000 2.09906 A52 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A53 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A54 2.24915 -0.00000 0.00000 -0.00000 -0.00000 2.24915 A55 1.99344 0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 A57 2.21202 -0.00000 0.00000 -0.00000 -0.00000 2.21202 A58 2.12018 -0.00000 0.00000 -0.00000 -0.00000 2.12018 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07434 -0.00000 0.00000 -0.00000 -0.00000 2.07434 A61 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A62 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A67 2.09400 -0.00000 0.00000 -0.00000 -0.00000 2.09400 A68 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A71 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A72 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 0.00000 -0.00000 -0.00000 2.07645 A75 2.09790 -0.00000 0.00000 0.00000 0.00000 2.09790 A76 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A77 3.14184 -0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00920 0.00000 0.00000 -0.00000 -0.00000 0.00920 D2 3.12517 0.00000 0.00000 -0.00000 -0.00000 3.12517 D3 -0.00783 -0.00000 0.00000 0.00000 0.00000 -0.00783 D4 3.14005 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0.00000 -2.56368 D41 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 D42 -0.07523 0.00000 0.00000 0.00000 0.00000 -0.07522 D43 0.10053 -0.00000 0.00000 -0.00000 -0.00000 0.10053 D44 2.67384 -0.00000 0.00000 -0.00000 -0.00000 2.67384 D45 -2.36174 -0.00000 0.00000 -0.00000 -0.00000 -2.36174 D46 0.21157 -0.00000 0.00000 -0.00000 -0.00000 0.21157 D47 -2.85263 0.00000 0.00000 0.00000 0.00000 -2.85263 D48 0.30341 -0.00000 0.00000 -0.00000 -0.00000 0.30341 D49 -0.25728 0.00000 0.00000 0.00000 0.00000 -0.25728 D50 2.89876 -0.00000 0.00000 0.00000 0.00000 2.89876 D51 2.32185 0.00000 0.00000 0.00000 0.00000 2.32186 D52 -0.80530 0.00000 0.00000 0.00000 0.00000 -0.80530 D53 0.03046 -0.00000 0.00000 -0.00000 -0.00000 0.03046 D54 3.04216 0.00000 0.00000 -0.00000 -0.00000 3.04216 D55 -2.52106 0.00000 0.00000 -0.00000 -0.00000 -2.52106 D56 0.49064 0.00000 0.00000 -0.00000 -0.00000 0.49064 D57 1.19109 0.00000 0.00000 -0.00000 -0.00000 1.19109 D58 -2.08039 0.00000 0.00000 -0.00000 -0.00000 -2.08039 D59 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0.00000 0.00015 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14122 0.00000 0.00000 0.00001 0.00001 3.14123 D100 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D103 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D104 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 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 0.000203 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.111949D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733272 5.276110 7.319214 2 9 0 -1.124134 7.878256 3.771828 3 9 0 3.834227 9.718509 3.961280 4 8 0 3.139182 5.677387 4.877623 5 1 0 3.376299 5.429702 3.957927 6 7 0 5.318358 7.406730 0.969485 7 7 0 4.494922 6.002091 2.518941 8 7 0 4.996977 7.113152 3.110072 9 7 0 2.017023 7.547528 8.471826 10 7 0 -0.448336 9.374277 15.437620 11 6 0 4.707982 6.228369 1.237037 12 6 0 5.478129 7.936536 2.169330 13 6 0 4.934104 7.260036 4.554920 14 6 0 3.530501 6.987245 5.059299 15 6 0 2.380843 8.044485 4.920572 16 6 0 1.044650 7.520203 4.566577 17 6 0 0.090932 8.347719 4.105463 18 6 0 0.283515 9.778242 4.193648 19 6 0 1.558973 10.217524 4.182525 20 6 0 2.589608 9.395834 4.384405 21 6 0 3.039705 7.615086 6.291399 22 6 0 2.290623 6.927853 7.363305 23 6 0 1.090238 5.482058 8.895668 24 6 0 1.333302 6.743646 9.357391 25 6 0 0.942630 7.293549 10.668641 26 6 0 0.246449 6.522515 11.606333 27 6 0 -0.113425 7.052223 12.832480 28 6 0 0.221008 8.374227 13.142795 29 6 0 0.916198 9.154752 12.215221 30 6 0 1.270944 8.614284 10.991182 31 6 0 -0.149432 8.927600 14.412437 32 1 0 4.413037 5.519284 0.476853 33 1 0 5.925025 8.892387 2.399101 34 1 0 0.837733 6.466636 4.694964 35 1 0 -0.579350 10.398477 4.430185 36 1 0 3.646777 8.420253 6.691232 37 1 0 0.580736 4.667185 9.387383 38 1 0 -0.020586 5.496317 11.382929 39 1 0 -0.652534 6.446826 13.551713 40 1 0 1.175223 10.179282 12.456005 41 1 0 1.809379 9.212507 10.267262 42 1 0 5.278836 8.256615 4.810856 43 1 0 5.595457 6.522499 5.016074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245939 0.000000 3 F 5.951860 5.292236 0.000000 4 O 2.845869 4.923664 4.201600 0.000000 5 H 3.744512 5.126787 4.313186 0.981536 0.000000 6 N 7.596804 7.041389 4.061748 4.797184 4.075662 7 N 5.585371 6.055040 4.040869 2.739862 1.910400 8 N 5.634125 6.204136 2.977318 2.938888 2.485852 9 N 2.562883 5.662705 5.325450 4.204161 5.167989 10 N 9.352161 11.780725 12.254192 11.749503 12.726777 11 C 6.837292 6.569693 4.512873 4.002322 3.132809 12 C 6.900951 6.794209 3.014785 4.231936 3.728403 13 C 4.671467 6.139843 2.757938 2.414676 2.476546 14 C 3.356371 4.910917 2.959341 1.379081 1.913828 15 C 3.719776 3.692168 2.415558 2.485976 2.958836 16 C 3.617618 2.337403 3.602870 2.807096 3.190178 17 C 4.739225 1.344653 3.988999 4.125377 4.396616 18 C 5.669228 2.401948 3.558809 5.043776 5.341412 19 C 5.855491 3.583282 2.339818 4.857270 5.126047 20 C 5.130159 4.058346 1.353599 3.791061 4.065829 21 C 2.869491 4.873915 3.238072 2.400695 3.214699 22 C 1.743800 5.046042 4.663073 2.909009 3.875532 23 C 1.714968 6.074449 7.058695 4.514533 5.441516 24 C 2.543188 6.206838 6.649996 4.946356 5.920684 25 C 3.989215 7.223532 7.696132 6.400993 7.377693 26 C 4.705695 8.068209 9.029583 7.372767 8.335965 27 C 6.079554 9.154195 10.069321 8.703412 9.673078 28 C 6.767523 9.480000 9.958045 9.170701 10.148294 29 C 6.299394 8.779708 8.772699 8.418674 9.386746 30 C 4.984025 7.641806 7.563680 7.035004 8.002547 31 C 8.197059 10.736560 11.212572 10.596771 11.574232 32 H 7.352426 6.861623 5.487234 4.584156 3.633281 33 H 7.406467 7.252826 2.737575 4.923435 4.573416 34 H 3.017619 2.587232 4.482404 2.439866 2.839502 35 H 6.319284 2.661154 4.490200 6.026308 6.368589 36 H 3.733831 5.619454 3.028736 3.327183 4.060482 37 H 2.444679 6.689694 8.095904 5.282432 6.154315 38 H 4.431511 8.051106 9.368424 7.234357 8.165410 39 H 6.775448 9.895329 11.082028 9.497841 10.454987 40 H 7.123141 9.273440 8.913078 9.030840 9.981011 41 H 4.918536 7.250957 6.642398 6.581311 7.521473 42 H 5.267474 6.497750 2.223917 3.351864 3.512630 43 H 4.666305 6.967002 3.798552 2.601282 2.690453 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184396 1.354973 0.000000 9 N 8.197789 6.630626 6.149570 0.000000 10 N 15.698819 14.237265 13.665013 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830940 15.431815 12 C 1.321305 2.197955 1.339576 7.200836 14.602658 13 C 3.608948 2.433211 1.453655 4.892256 12.323711 14 C 4.483188 2.890338 2.442517 3.774900 11.368316 15 C 4.964555 3.795857 3.315033 3.604267 10.971824 16 C 5.587174 4.289738 4.231782 4.024578 11.128620 17 C 6.168127 5.235853 5.155990 4.838932 11.391331 18 C 6.431869 5.899145 5.522098 5.126787 11.275004 19 C 5.688335 5.399740 4.754698 5.073145 11.463749 20 C 4.802528 4.315978 3.553868 4.522289 11.463121 21 C 5.792964 4.353257 3.768779 2.409296 9.945579 22 C 7.090658 5.402206 5.044668 1.299105 8.870257 23 C 9.187259 7.247410 7.169114 2.303202 7.766191 24 C 9.310065 7.570346 7.251762 1.377652 6.860295 25 C 10.641119 8.983554 8.579174 2.458622 5.385850 26 C 11.817302 10.044952 9.752068 3.743089 4.826389 27 C 13.052225 11.344987 10.983858 4.878467 3.505832 28 C 13.232856 11.694427 11.182831 5.072184 2.591206 29 C 12.202506 10.805757 10.184529 4.219951 3.506281 30 C 10.875392 9.433793 8.845825 2.835799 4.827456 31 C 14.591872 13.099003 12.550745 6.472170 1.157525 32 H 2.150521 2.099984 3.132929 8.589194 16.196249 33 H 2.149191 3.226975 2.128950 7.345687 14.520845 34 H 5.902454 4.280877 4.497686 4.101675 11.203259 35 H 7.463910 6.980638 6.605413 5.586047 11.055758 36 H 6.046470 4.896414 4.044287 2.566761 9.704608 37 H 10.040476 8.017376 8.055468 3.346272 7.734409 38 H 11.857226 9.960718 9.809702 4.102906 5.626906 39 H 13.960136 12.182616 11.890703 5.843229 3.488311 40 H 12.521691 11.278943 10.552413 4.848550 3.489127 41 H 10.100614 8.806554 8.111316 2.457409 5.644117 42 H 3.934462 3.309119 2.068723 4.954284 12.123440 43 H 4.151328 2.778069 2.083241 5.079183 12.380174 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070877 3.611971 1.516218 0.000000 15 C 4.720411 4.144173 2.695960 1.568029 0.000000 16 C 5.116118 5.057258 3.898163 2.589647 1.478376 17 C 5.834095 5.739301 4.984113 3.819860 2.449499 18 C 6.396800 5.871436 5.300930 4.368287 2.816579 19 C 5.874139 4.961416 4.502990 3.884631 2.437680 20 C 4.942293 3.921691 3.176061 2.672463 1.468741 21 C 5.500246 4.800073 2.594257 1.467357 1.580396 22 C 6.622995 6.176975 3.871093 2.617110 2.687369 23 C 8.502922 8.397719 6.064537 4.789384 4.902355 24 C 8.808753 8.382769 6.024630 4.833282 4.740769 25 C 10.211152 9.655179 7.301409 6.185112 5.972659 26 C 11.292214 10.882416 8.499440 7.339252 7.181326 27 C 12.584872 12.072708 9.697358 8.585148 8.354894 28 C 12.902895 12.175624 9.859325 8.844171 8.507559 29 C 11.977557 11.100234 8.855153 7.920851 7.522618 30 C 10.613631 9.797185 7.528493 6.552869 6.197488 31 C 14.299353 13.510934 11.215782 10.236605 9.862946 32 H 1.080589 3.137197 4.464567 4.892095 5.500281 33 H 3.150964 1.079889 2.879939 4.054623 4.431476 34 H 5.195465 5.483860 4.174848 2.766726 2.218490 35 H 7.452642 6.918503 6.345356 5.378026 3.813726 36 H 5.973170 4.902595 2.750844 2.174911 2.208852 37 H 9.268203 9.315224 7.001956 5.728533 5.882087 38 H 11.217593 11.003679 8.618664 7.404146 7.349972 39 H 13.432576 13.013951 10.621399 9.482137 9.287114 40 H 12.407874 11.373680 9.223791 8.393312 7.924243 41 H 9.942431 8.981333 6.797566 5.919200 5.502540 42 H 4.148715 2.668301 1.085132 2.174787 2.907816 43 H 3.892973 3.180758 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638988 3.743038 4.083673 3.662322 2.647693 22 C 3.118496 4.179497 4.711680 4.634071 3.879970 23 C 4.785096 5.670687 6.420046 6.697617 6.157698 24 C 4.861920 5.630212 6.080713 6.236826 5.774340 25 C 6.107124 6.701640 6.966611 7.141374 6.828160 26 C 7.154766 7.721309 8.096236 8.395758 8.118042 27 C 8.359743 8.825016 9.067423 9.361505 9.174360 28 C 8.657901 9.038307 9.058829 9.245233 9.130353 29 C 7.822404 8.191492 8.070605 8.128152 8.011249 30 C 6.521026 6.991181 6.966798 7.000797 6.782271 31 C 10.017363 10.326072 10.263269 10.451491 10.405913 32 H 5.663528 6.312484 7.000446 6.629566 5.798404 33 H 5.513519 6.102866 5.985965 4.898877 3.914064 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181819 1.088659 2.160210 3.324107 36 H 3.477832 4.397215 4.403815 3.725952 2.718605 37 H 5.620952 6.456386 7.292882 7.671620 7.171156 38 H 7.189819 7.816933 8.373358 8.753892 8.426072 39 H 9.206804 9.664252 9.977369 10.338792 10.161086 40 H 8.326514 8.617532 8.320007 8.282464 8.231950 41 H 5.995541 6.455129 6.287853 6.172260 5.937203 42 H 4.304683 5.236432 5.258281 4.251746 2.951546 43 H 4.680523 5.870301 6.284343 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365237 0.000000 25 C 4.864294 3.588323 2.539039 1.474582 0.000000 26 C 6.102828 4.727180 3.023613 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269107 2.794645 29 C 6.478543 5.512641 4.953625 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822956 7.722896 6.621426 5.702775 4.228325 32 H 6.331459 7.342474 9.050902 9.478808 10.911658 33 H 5.010644 6.458451 8.786973 8.609228 9.786002 34 H 2.952325 3.073053 4.321928 4.696866 6.031550 35 H 4.930410 5.374493 6.848302 6.425993 7.132695 36 H 1.084756 2.125581 4.475313 3.907887 4.939803 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852665 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932082 6.144225 5.894670 4.629254 3.402385 41 H 4.457908 3.726152 4.039144 2.673909 2.143539 42 H 2.759941 4.148496 6.475199 6.207036 7.351450 43 H 3.058115 4.073786 6.035790 6.087849 7.361714 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384276 0.000000 31 C 3.716904 2.452468 1.433680 2.452534 3.717610 32 H 11.926117 13.247652 13.643676 12.776298 11.401881 33 H 11.074098 12.194445 12.175026 11.023311 9.775565 34 H 6.936841 8.213816 8.682459 7.986638 6.666515 35 H 8.197690 9.056107 8.980408 8.024357 7.046532 36 H 6.270714 7.329772 7.304839 6.205643 4.916483 37 H 2.911656 4.247230 5.289109 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631948 9.740303 9.747649 8.640826 7.374792 43 H 8.487838 9.693717 9.917519 8.980642 7.666740 31 32 33 34 35 31 C 0.000000 32 H 15.054343 0.000000 33 H 13.461817 4.166409 0.000000 34 H 10.072741 5.610057 6.085704 0.000000 35 H 10.099191 8.022425 6.978575 4.187793 0.000000 36 H 8.618910 6.900818 4.882183 3.961367 5.185157 37 H 6.628382 9.737050 9.759602 5.032183 7.665985 38 H 4.579107 11.772852 11.295696 6.812276 8.525493 39 H 2.673611 14.052484 13.176714 8.981274 9.940984 40 H 2.673770 13.255154 11.196340 8.609959 8.218294 41 H 4.593538 10.782905 8.885324 6.287639 6.417477 42 H 11.050189 5.198670 2.576495 4.789660 6.249066 43 H 11.272972 4.796778 3.545917 4.768875 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634077 2.243045 0.000000 39 H 8.333348 4.693583 2.450806 0.000000 40 H 6.514243 6.336644 4.950920 4.297964 0.000000 41 H 4.097766 4.789958 4.289936 4.949507 2.475359 42 H 2.495237 7.476680 8.882300 10.717232 8.887327 43 H 3.194523 6.906370 8.551598 10.578291 9.394844 41 42 43 41 H 0.000000 42 H 6.536301 0.000000 43 H 7.010386 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202185 0.0637651 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4147626893 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000042 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2809. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2097 1818. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2809. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1930 31. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000971 0.000000204 -0.000000489 2 9 0.000000656 0.000001923 -0.000000446 3 9 0.000001507 -0.000000065 0.000000613 4 8 -0.000000437 -0.000000020 -0.000000129 5 1 -0.000000391 0.000000096 -0.000000265 6 7 0.000000909 -0.000000070 0.000000758 7 7 -0.000000069 -0.000000298 0.000000064 8 7 0.000000472 -0.000000308 0.000000167 9 7 -0.000000158 -0.000000287 -0.000000169 10 7 -0.000000654 -0.000000560 -0.000000055 11 6 0.000000394 0.000000111 0.000000112 12 6 0.000000980 -0.000000354 0.000000411 13 6 0.000000243 -0.000000711 0.000000469 14 6 0.000000064 -0.000000166 0.000000114 15 6 0.000000434 0.000000123 0.000000155 16 6 0.000000178 0.000000953 -0.000000308 17 6 0.000000967 0.000001521 -0.000000177 18 6 0.000001257 0.000001105 0.000000167 19 6 0.000001257 0.000000827 0.000000383 20 6 0.000001092 0.000000312 0.000000488 21 6 0.000000050 -0.000000282 0.000000232 22 6 -0.000000342 -0.000000109 -0.000000143 23 6 -0.000001214 -0.000000022 -0.000000575 24 6 -0.000000750 -0.000000126 -0.000000251 25 6 -0.000000734 -0.000000207 -0.000000190 26 6 -0.000001182 -0.000000113 -0.000000477 27 6 -0.000001165 -0.000000309 -0.000000508 28 6 -0.000000684 -0.000000403 -0.000000156 29 6 -0.000000194 -0.000000485 0.000000024 30 6 -0.000000249 -0.000000411 0.000000050 31 6 -0.000000669 -0.000000505 -0.000000113 32 1 0.000000181 0.000000306 -0.000000026 33 1 0.000001219 -0.000000736 0.000000838 34 1 -0.000000086 0.000000986 -0.000000421 35 1 0.000001600 0.000001541 0.000000077 36 1 0.000000385 -0.000000536 0.000000389 37 1 -0.000001585 0.000000155 -0.000000794 38 1 -0.000001530 0.000000023 -0.000000734 39 1 -0.000001497 -0.000000132 -0.000000656 40 1 0.000000128 -0.000000642 0.000000335 41 1 0.000000087 -0.000000491 0.000000254 42 1 0.000000626 -0.000000810 0.000000630 43 1 -0.000000121 -0.000001029 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001923 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000051 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 108 148 DE= 3.68D-11 DEPred=-2.11D-11 R=-1.74D+00 Trust test=-1.74D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00140 0.00232 0.00401 0.00447 0.00963 Eigenvalues --- 0.01189 0.01513 0.01548 0.01624 0.01830 Eigenvalues --- 0.01871 0.01963 0.02023 0.02060 0.02109 Eigenvalues --- 0.02126 0.02168 0.02173 0.02186 0.02217 Eigenvalues --- 0.02224 0.02235 0.02270 0.02327 0.02445 Eigenvalues --- 0.02479 0.02545 0.02587 0.02649 0.02839 Eigenvalues --- 0.03394 0.03708 0.04146 0.05353 0.05623 Eigenvalues --- 0.05771 0.05938 0.06604 0.06696 0.07554 Eigenvalues --- 0.07767 0.08674 0.09188 0.10416 0.12633 Eigenvalues --- 0.13286 0.14533 0.15642 0.15894 0.15957 Eigenvalues --- 0.15999 0.16008 0.16022 0.16045 0.16118 Eigenvalues --- 0.16678 0.17798 0.19996 0.20503 0.21423 Eigenvalues --- 0.22023 0.22422 0.22911 0.23119 0.24005 Eigenvalues --- 0.24106 0.24339 0.24507 0.24631 0.24993 Eigenvalues --- 0.25227 0.25898 0.26224 0.27457 0.28470 Eigenvalues --- 0.29458 0.29791 0.31053 0.31914 0.32385 Eigenvalues --- 0.33165 0.33917 0.34474 0.35049 0.35154 Eigenvalues --- 0.35343 0.35380 0.35423 0.35478 0.35542 Eigenvalues --- 0.35610 0.35687 0.35845 0.35979 0.36020 Eigenvalues --- 0.36064 0.36200 0.36688 0.40771 0.42371 Eigenvalues --- 0.42757 0.43898 0.44557 0.46051 0.46559 Eigenvalues --- 0.46899 0.48145 0.48375 0.49345 0.49896 Eigenvalues --- 0.51234 0.51564 0.52427 0.52801 0.53912 Eigenvalues --- 0.54975 0.56484 0.57190 0.59361 0.60736 Eigenvalues --- 0.64951 0.67544 1.39541 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-3.41346050D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53067 0.46933 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001736 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 -0.00000 0.00000 -0.00000 3.29530 R2 3.24082 0.00000 0.00000 -0.00000 0.00000 3.24082 R3 2.54103 -0.00000 -0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 0.00000 0.00000 -0.00000 0.00000 2.55793 R5 1.85483 0.00000 0.00000 -0.00000 0.00000 1.85483 R6 2.60609 -0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 0.00000 -0.00000 0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 -0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 -0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 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0.00000 2.51989 R32 2.79168 -0.00000 -0.00000 0.00000 -0.00000 2.79168 R33 2.04989 0.00000 -0.00000 0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64456 0.00000 0.00000 -0.00000 0.00000 2.64456 R38 2.64303 -0.00000 0.00000 -0.00000 0.00000 2.64303 R39 2.61407 -0.00000 -0.00000 0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 -0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 0.00000 -0.00000 2.04793 R43 2.64082 0.00000 -0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 -0.00000 0.00000 0.00000 2.70926 R45 2.61590 -0.00000 -0.00000 0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 0.00000 0.00000 -0.00000 0.00000 1.55365 A2 1.86980 -0.00000 -0.00000 0.00000 -0.00000 1.86980 A3 1.79679 0.00000 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0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.440721D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733263 5.276111 7.319211 2 9 0 -1.124131 7.878270 3.771827 3 9 0 3.834235 9.718506 3.961283 4 8 0 3.139177 5.677385 4.877621 5 1 0 3.376290 5.429702 3.957924 6 7 0 5.318363 7.406729 0.969487 7 7 0 4.494913 6.002093 2.518938 8 7 0 4.996976 7.113148 3.110072 9 7 0 2.017024 7.547525 8.471827 10 7 0 -0.448340 9.374280 15.437618 11 6 0 4.707976 6.228373 1.237034 12 6 0 5.478138 7.936531 2.169333 13 6 0 4.934104 7.260029 4.554920 14 6 0 3.530500 6.987242 5.059299 15 6 0 2.380845 8.044485 4.920572 16 6 0 1.044651 7.520208 4.566575 17 6 0 0.090936 8.347729 4.105463 18 6 0 0.283523 9.778251 4.193652 19 6 0 1.558982 10.217528 4.182529 20 6 0 2.589615 9.395834 4.384408 21 6 0 3.039705 7.615083 6.291400 22 6 0 2.290621 6.927851 7.363304 23 6 0 1.090230 5.482058 8.895666 24 6 0 1.333300 6.743645 9.357391 25 6 0 0.942630 7.293547 10.668641 26 6 0 0.246477 6.522504 11.606346 27 6 0 -0.113398 7.052213 12.832493 28 6 0 0.221006 8.374227 13.142794 29 6 0 0.916170 9.154762 12.215208 30 6 0 1.270917 8.614293 10.991170 31 6 0 -0.149435 8.927601 14.412435 32 1 0 4.413027 5.519293 0.476848 33 1 0 5.925041 8.892376 2.399107 34 1 0 0.837730 6.466642 4.694961 35 1 0 -0.579340 10.398488 4.430190 36 1 0 3.646779 8.420248 6.691234 37 1 0 0.580723 4.667188 9.387379 38 1 0 -0.020535 5.496297 11.382953 39 1 0 -0.652486 6.446809 13.551735 40 1 0 1.175174 10.179299 12.455982 41 1 0 1.809331 9.212522 10.267240 42 1 0 5.278839 8.256605 4.810859 43 1 0 5.595453 6.522488 5.016072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245938 0.000000 3 F 5.951860 5.292236 0.000000 4 O 2.845870 4.923665 4.201600 0.000000 5 H 3.744513 5.126784 4.313185 0.981536 0.000000 6 N 7.596806 7.041391 4.061748 4.797186 4.075664 7 N 5.585372 6.055033 4.040864 2.739862 1.910400 8 N 5.634126 6.204135 2.977317 2.938888 2.485854 9 N 2.562883 5.662707 5.325450 4.204161 5.167988 10 N 9.352161 11.780722 12.254191 11.749504 12.726777 11 C 6.837294 6.569689 4.512869 4.002324 3.132811 12 C 6.900954 6.794213 3.014786 4.231939 3.728406 13 C 4.671468 6.139843 2.757938 2.414676 2.476547 14 C 3.356371 4.910917 2.959341 1.379081 1.913828 15 C 3.719775 3.692168 2.415558 2.485976 2.958833 16 C 3.617618 2.337403 3.602870 2.807096 3.190174 17 C 4.739225 1.344653 3.988998 4.125378 4.396612 18 C 5.669227 2.401948 3.558809 5.043776 5.341409 19 C 5.855489 3.583282 2.339818 4.857270 5.126045 20 C 5.130159 4.058346 1.353599 3.791061 4.065827 21 C 2.869491 4.873915 3.238072 2.400695 3.214699 22 C 1.743800 5.046042 4.663073 2.909009 3.875531 23 C 1.714968 6.074450 7.058695 4.514534 5.441517 24 C 2.543188 6.206841 6.649996 4.946356 5.920684 25 C 3.989215 7.223535 7.696132 6.400993 7.377693 26 C 4.705695 8.068232 9.029586 7.372766 8.335965 27 C 6.079554 9.154213 10.069324 8.703412 9.673078 28 C 6.767523 9.479999 9.958044 9.170701 10.148294 29 C 6.299394 8.779689 8.772695 8.418675 9.386746 30 C 4.984025 7.641786 7.563675 7.035005 8.002547 31 C 8.197059 10.736558 11.212570 10.596771 11.574232 32 H 7.352428 6.861616 5.487229 4.584157 3.633282 33 H 7.406470 7.252835 2.737582 4.923438 4.573419 34 H 3.017620 2.587232 4.482404 2.439867 2.839499 35 H 6.319282 2.661154 4.490200 6.026307 6.368586 36 H 3.733832 5.619454 3.028736 3.327183 4.060482 37 H 2.444679 6.689693 8.095904 5.282433 6.154316 38 H 4.431512 8.051147 9.368430 7.234357 8.165410 39 H 6.775448 9.895359 11.082032 9.497840 10.454987 40 H 7.123141 9.273407 8.913071 9.030841 9.981010 41 H 4.918537 7.250919 6.642390 6.581313 7.521473 42 H 5.267475 6.497750 2.223918 3.351864 3.512631 43 H 4.666307 6.967002 3.798553 2.601281 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197790 6.630625 6.149570 0.000000 10 N 15.698819 14.237264 13.665013 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431815 12 C 1.321305 2.197955 1.339576 7.200838 14.602659 13 C 3.608948 2.433211 1.453655 4.892256 12.323711 14 C 4.483189 2.890337 2.442518 3.774900 11.368316 15 C 4.964556 3.795853 3.315032 3.604267 10.971823 16 C 5.587176 4.289732 4.231781 4.024580 11.128620 17 C 6.168129 5.235846 5.155989 4.838933 11.391329 18 C 6.431871 5.899139 5.522097 5.126787 11.274999 19 C 5.688337 5.399734 4.754697 5.073144 11.463744 20 C 4.802529 4.315973 3.553867 4.522289 11.463119 21 C 5.792965 4.353256 3.768779 2.409295 9.945579 22 C 7.090659 5.402205 5.044669 1.299105 8.870257 23 C 9.187262 7.247411 7.169115 2.303202 7.766191 24 C 9.310067 7.570346 7.251762 1.377653 6.860295 25 C 10.641120 8.983554 8.579175 2.458622 5.385850 26 C 11.817304 10.044951 9.752066 3.743089 4.826389 27 C 13.052227 11.344986 10.983857 4.878467 3.505832 28 C 13.232857 11.694427 11.182831 5.072184 2.591206 29 C 12.202506 10.805756 10.184530 4.219951 3.506281 30 C 10.875392 9.433793 8.845827 2.835799 4.827456 31 C 14.591872 13.099002 12.550745 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589194 16.196248 33 H 2.149191 3.226975 2.128950 7.345689 14.520846 34 H 5.902456 4.280872 4.497685 4.101678 11.203259 35 H 7.463912 6.980632 6.605412 5.586047 11.055751 36 H 6.046470 4.896413 4.044287 2.566760 9.704608 37 H 10.040479 8.017377 8.055470 3.346273 7.734409 38 H 11.857228 9.960716 9.809699 4.102906 5.626906 39 H 13.960138 12.182615 11.890701 5.843229 3.488311 40 H 12.521690 11.278943 10.552416 4.848550 3.489127 41 H 10.100614 8.806554 8.111320 2.457409 5.644116 42 H 3.934462 3.309119 2.068724 4.954283 12.123439 43 H 4.151327 2.778072 2.083241 5.079183 12.380176 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070877 3.611973 1.516218 0.000000 15 C 4.720408 4.144176 2.695960 1.568029 0.000000 16 C 5.116115 5.057262 3.898163 2.589647 1.478376 17 C 5.834091 5.739305 4.984113 3.819860 2.449499 18 C 6.396796 5.871441 5.300930 4.368287 2.816579 19 C 5.874135 4.961420 4.502990 3.884631 2.437680 20 C 4.942289 3.921694 3.176061 2.672463 1.468741 21 C 5.500246 4.800075 2.594257 1.467357 1.580396 22 C 6.622995 6.176976 3.871094 2.617110 2.687369 23 C 8.502924 8.397721 6.064538 4.789384 4.902355 24 C 8.808754 8.382770 6.024630 4.833282 4.740770 25 C 10.211153 9.655180 7.301409 6.185112 5.972660 26 C 11.292215 10.882416 8.499435 7.339252 7.181332 27 C 12.584873 12.072708 9.697354 8.585147 8.354899 28 C 12.902895 12.175625 9.859325 8.844171 8.507559 29 C 11.977556 11.100236 8.855157 7.920852 7.522612 30 C 10.613630 9.797187 7.528497 6.552869 6.197481 31 C 14.299352 13.510935 11.215782 10.236605 9.862945 32 H 1.080589 3.137197 4.464567 4.892094 5.500277 33 H 3.150964 1.079889 2.879938 4.054626 4.431482 34 H 5.195463 5.483863 4.174847 2.766726 2.218490 35 H 7.452638 6.918507 6.345356 5.378026 3.813726 36 H 5.973169 4.902595 2.750845 2.174911 2.208852 37 H 9.268206 9.315227 7.001957 5.728534 5.882086 38 H 11.217595 11.003679 8.618656 7.404145 7.349984 39 H 13.432577 13.013950 10.621393 9.482136 9.287122 40 H 12.407872 11.373682 9.223799 8.393313 7.924233 41 H 9.942430 8.981336 6.797575 5.919201 5.502526 42 H 4.148715 2.668300 1.085132 2.174787 2.907817 43 H 3.892974 3.180756 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743038 4.083673 3.662321 2.647692 22 C 3.118497 4.179498 4.711679 4.634070 3.879970 23 C 4.785097 5.670688 6.420045 6.697616 6.157698 24 C 4.861922 5.630214 6.080713 6.236826 5.774340 25 C 6.107126 6.701641 6.966611 7.141373 6.828159 26 C 7.154780 7.721327 8.096252 8.395769 8.118049 27 C 8.359754 8.825031 9.067436 9.361514 9.174366 28 C 8.657902 9.038306 9.058826 9.245230 9.130351 29 C 7.822394 8.191476 8.070585 8.128137 8.011240 30 C 6.521015 6.991164 6.966778 7.000781 6.782262 31 C 10.017363 10.326070 10.263265 10.451487 10.405911 32 H 5.663522 6.312477 7.000439 6.629560 5.798399 33 H 5.513526 6.102875 5.985974 4.898887 3.914071 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181819 1.088659 2.160210 3.324107 36 H 3.477832 4.397214 4.403814 3.725951 2.718604 37 H 5.620952 6.456385 7.292879 7.671618 7.171155 38 H 7.189843 7.816966 8.373389 8.753914 8.426085 39 H 9.206821 9.664276 9.977392 10.338807 10.161096 40 H 8.326496 8.617505 8.319975 8.282438 8.231936 41 H 5.995518 6.455095 6.287815 6.172230 5.937185 42 H 4.304684 5.236433 5.258282 4.251747 2.951547 43 H 4.680523 5.870301 6.284343 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365237 0.000000 25 C 4.864294 3.588323 2.539039 1.474582 0.000000 26 C 6.102828 4.727181 3.023613 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331458 7.342474 9.050904 9.478808 10.911658 33 H 5.010647 6.458454 8.786976 8.609230 9.786004 34 H 2.952326 3.073054 4.321930 4.696869 6.031554 35 H 4.930409 5.374491 6.848300 6.425993 7.132694 36 H 1.084756 2.125581 4.475312 3.907887 4.939802 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457908 3.726152 4.039144 2.673909 2.143539 42 H 2.759941 4.148496 6.475200 6.207035 7.351449 43 H 3.058116 4.073786 6.035791 6.087849 7.361714 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384276 0.000000 31 C 3.716904 2.452468 1.433680 2.452535 3.717610 32 H 11.926119 13.247654 13.643675 12.776296 11.401879 33 H 11.074098 12.194445 12.175027 11.023315 9.775568 34 H 6.936855 8.213828 8.682460 7.986630 6.666506 35 H 8.197710 9.056122 8.980404 8.024332 7.046507 36 H 6.270711 7.329769 7.304838 6.205645 4.916485 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631943 9.740298 9.747648 8.640830 7.374796 43 H 8.487830 9.693711 9.917521 8.980652 7.666750 31 32 33 34 35 31 C 0.000000 32 H 15.054342 0.000000 33 H 13.461818 4.166409 0.000000 34 H 10.072742 5.610053 6.085710 0.000000 35 H 10.099186 8.022418 6.978585 4.187793 0.000000 36 H 8.618910 6.900816 4.882185 3.961368 5.185155 37 H 6.628382 9.737053 9.759605 5.032184 7.665981 38 H 4.579107 11.772856 11.295695 6.812300 8.525530 39 H 2.673611 14.052487 13.176713 8.981291 9.941011 40 H 2.673770 13.255150 11.196345 8.609944 8.218254 41 H 4.593538 10.782901 8.885329 6.287620 6.417431 42 H 11.050189 5.198669 2.576495 4.789661 6.249067 43 H 11.272974 4.796779 3.545914 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634072 2.243045 0.000000 39 H 8.333344 4.693583 2.450806 0.000000 40 H 6.514247 6.336645 4.950920 4.297965 0.000000 41 H 4.097772 4.789958 4.289936 4.949507 2.475359 42 H 2.495237 7.476680 8.882291 10.717225 8.887335 43 H 3.194525 6.906372 8.551582 10.578280 9.394860 41 42 43 41 H 0.000000 42 H 6.536311 0.000000 43 H 7.010404 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202186 0.0637651 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4147916739 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000019 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2275. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 3323 3216. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1998 1914. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000980 0.000000104 -0.000000497 2 9 0.000000633 0.000001922 -0.000000467 3 9 0.000001346 -0.000000104 0.000000670 4 8 -0.000000444 0.000000004 -0.000000207 5 1 -0.000000390 0.000000076 -0.000000215 6 7 0.000000852 -0.000000134 0.000000492 7 7 0.000000097 -0.000000142 0.000000064 8 7 0.000000412 -0.000000400 0.000000387 9 7 -0.000000282 -0.000000213 -0.000000066 10 7 -0.000000683 -0.000000526 0.000000054 11 6 0.000000385 0.000000083 0.000000139 12 6 0.000000882 -0.000000432 0.000000547 13 6 0.000000238 -0.000000672 0.000000393 14 6 0.000000052 -0.000000208 0.000000106 15 6 0.000000507 0.000000271 0.000000137 16 6 0.000000329 0.000000895 -0.000000197 17 6 0.000000749 0.000001388 -0.000000187 18 6 0.000001327 0.000001261 0.000000126 19 6 0.000001445 0.000000774 0.000000386 20 6 0.000001141 0.000000318 0.000000414 21 6 0.000000105 -0.000000246 0.000000152 22 6 -0.000000331 -0.000000147 -0.000000115 23 6 -0.000001154 0.000000033 -0.000000581 24 6 -0.000000743 -0.000000151 -0.000000302 25 6 -0.000000719 -0.000000223 -0.000000261 26 6 -0.000001247 -0.000000124 -0.000000475 27 6 -0.000001170 -0.000000025 -0.000000428 28 6 -0.000000715 -0.000000356 -0.000000038 29 6 -0.000000268 -0.000000616 0.000000254 30 6 -0.000000204 -0.000000383 0.000000104 31 6 -0.000000545 -0.000000675 -0.000000531 32 1 0.000000207 0.000000321 -0.000000029 33 1 0.000001235 -0.000000644 0.000000854 34 1 -0.000000096 0.000000956 -0.000000424 35 1 0.000001535 0.000001572 0.000000090 36 1 0.000000369 -0.000000549 0.000000395 37 1 -0.000001566 0.000000160 -0.000000805 38 1 -0.000001608 0.000000029 -0.000000782 39 1 -0.000001559 -0.000000118 -0.000000722 40 1 0.000000205 -0.000000702 0.000000333 41 1 0.000000170 -0.000000512 0.000000258 42 1 0.000000607 -0.000000844 0.000000626 43 1 -0.000000124 -0.000001020 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001922 RMS 0.000000657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000067 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 108 149 DE= -1.82D-11 DEPred=-1.44D-11 R= 1.26D+00 Trust test= 1.26D+00 RLast= 6.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00225 0.00256 0.00345 0.00472 0.00960 Eigenvalues --- 0.01189 0.01515 0.01545 0.01628 0.01830 Eigenvalues --- 0.01870 0.01964 0.02015 0.02060 0.02109 Eigenvalues --- 0.02126 0.02169 0.02173 0.02186 0.02216 Eigenvalues --- 0.02224 0.02235 0.02269 0.02324 0.02445 Eigenvalues --- 0.02484 0.02547 0.02587 0.02649 0.02839 Eigenvalues --- 0.03463 0.03712 0.04212 0.05309 0.05624 Eigenvalues --- 0.05751 0.05938 0.06608 0.06697 0.07553 Eigenvalues --- 0.07775 0.08663 0.09188 0.10402 0.12620 Eigenvalues --- 0.13291 0.14485 0.15590 0.15894 0.15951 Eigenvalues --- 0.16000 0.16008 0.16022 0.16043 0.16114 Eigenvalues --- 0.16627 0.17793 0.19942 0.20386 0.21407 Eigenvalues --- 0.22024 0.22413 0.22911 0.23093 0.24004 Eigenvalues --- 0.24104 0.24338 0.24499 0.24631 0.24992 Eigenvalues --- 0.25211 0.25895 0.26223 0.27407 0.28452 Eigenvalues --- 0.29457 0.29790 0.31029 0.31897 0.32385 Eigenvalues --- 0.33165 0.33917 0.34461 0.35048 0.35151 Eigenvalues --- 0.35341 0.35380 0.35423 0.35478 0.35542 Eigenvalues --- 0.35609 0.35684 0.35843 0.35979 0.36017 Eigenvalues --- 0.36059 0.36199 0.36687 0.40783 0.42376 Eigenvalues --- 0.42757 0.43825 0.44558 0.46053 0.46554 Eigenvalues --- 0.46899 0.48143 0.48375 0.49349 0.49831 Eigenvalues --- 0.51201 0.51533 0.52428 0.52801 0.53909 Eigenvalues --- 0.54801 0.56467 0.57181 0.59358 0.60694 Eigenvalues --- 0.64944 0.67542 1.38499 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.26562369D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.24602067D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005369 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 -0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 -0.00000 0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 -0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96314 -0.00000 0.00000 0.00000 0.00000 2.96315 R22 2.77290 -0.00000 0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 0.00000 0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98652 0.00000 0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 -0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 -0.00000 0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 -0.00000 0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 0.00000 0.00000 0.00000 0.00000 2.51989 R32 2.79168 -0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64456 0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 -0.00000 0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 -0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79617 -0.00000 0.00000 -0.00000 -0.00000 1.79617 A5 1.90787 -0.00000 0.00000 0.00000 0.00000 1.90787 A6 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 -0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 0.00000 0.00000 0.00000 0.00000 1.99788 A10 2.15941 -0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 -0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 0.00000 0.00000 -0.00000 -0.00000 1.93104 A16 1.88966 0.00000 0.00000 0.00000 0.00000 1.88966 A17 1.90191 -0.00000 0.00000 0.00000 0.00000 1.90191 A18 1.96153 -0.00000 0.00000 0.00000 0.00000 1.96153 A19 1.87388 0.00000 0.00000 -0.00000 -0.00000 1.87388 A20 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A21 1.97114 0.00000 0.00000 0.00000 0.00000 1.97114 A22 2.00502 -0.00000 0.00000 -0.00000 -0.00000 2.00502 A23 2.00656 -0.00000 0.00000 -0.00000 -0.00000 2.00656 A24 2.12703 0.00000 0.00000 0.00000 0.00000 2.12703 A25 2.10828 -0.00000 0.00000 0.00000 0.00000 2.10828 A26 2.03169 0.00000 0.00000 -0.00000 -0.00000 2.03169 A27 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94695 -0.00000 0.00000 0.00000 0.00000 1.94695 A29 2.08076 -0.00000 0.00000 0.00000 0.00000 2.08076 A30 2.10293 0.00000 0.00000 -0.00000 -0.00000 2.10293 A31 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A32 2.08294 -0.00000 0.00000 0.00000 0.00000 2.08294 A33 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10749 -0.00000 0.00000 -0.00000 -0.00000 2.10749 A35 2.07241 0.00000 0.00000 -0.00000 -0.00000 2.07241 A36 2.08697 -0.00000 0.00000 0.00000 0.00000 2.08697 A37 2.03479 0.00000 0.00000 0.00000 0.00000 2.03479 A38 2.06154 -0.00000 0.00000 -0.00000 -0.00000 2.06153 A39 2.17201 0.00000 0.00000 0.00000 0.00000 2.17201 A40 2.12803 0.00000 0.00000 -0.00000 -0.00000 2.12803 A41 2.05346 0.00000 0.00000 -0.00000 -0.00000 2.05346 A42 2.11350 0.00000 0.00000 -0.00000 -0.00000 2.11350 A43 2.10873 -0.00000 0.00000 0.00000 0.00000 2.10873 A44 2.18929 0.00000 0.00000 0.00000 0.00000 2.18929 A45 2.02629 -0.00000 0.00000 -0.00000 -0.00000 2.02629 A46 2.14644 -0.00000 0.00000 0.00000 0.00000 2.14644 A47 1.92981 0.00000 0.00000 0.00000 0.00000 1.92981 A48 1.94080 0.00000 0.00000 -0.00000 -0.00000 1.94080 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19489 0.00000 0.00000 0.00000 0.00000 2.19489 A51 2.09906 -0.00000 0.00000 -0.00000 -0.00000 2.09906 A52 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A53 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A54 2.24915 0.00000 0.00000 0.00000 0.00000 2.24915 A55 1.99344 -0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07772 -0.00000 0.00000 -0.00000 -0.00000 2.07772 A57 2.21202 0.00000 0.00000 -0.00000 -0.00000 2.21202 A58 2.12018 0.00000 0.00000 -0.00000 -0.00000 2.12018 A59 2.08866 0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07434 -0.00000 0.00000 0.00000 0.00000 2.07434 A61 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A62 2.10157 0.00000 0.00000 -0.00000 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D41 2.45032 0.00000 0.00000 -0.00000 -0.00000 2.45032 D42 -0.07523 0.00000 0.00000 -0.00000 -0.00000 -0.07523 D43 0.10053 -0.00000 0.00000 0.00000 0.00000 0.10053 D44 2.67384 -0.00000 0.00000 -0.00000 -0.00000 2.67384 D45 -2.36174 -0.00000 0.00000 0.00000 0.00000 -2.36174 D46 0.21157 -0.00000 0.00000 -0.00000 -0.00000 0.21157 D47 -2.85263 0.00000 0.00000 0.00000 0.00000 -2.85263 D48 0.30341 0.00000 0.00000 0.00000 0.00000 0.30341 D49 -0.25728 -0.00000 0.00000 0.00000 0.00000 -0.25728 D50 2.89876 -0.00000 0.00000 0.00000 0.00000 2.89876 D51 2.32185 0.00000 0.00000 0.00000 0.00000 2.32186 D52 -0.80530 0.00000 0.00000 0.00000 0.00000 -0.80529 D53 0.03046 0.00000 0.00000 -0.00000 -0.00000 0.03045 D54 3.04216 -0.00000 0.00000 -0.00000 -0.00000 3.04216 D55 -2.52106 -0.00000 0.00000 -0.00000 -0.00000 -2.52106 D56 0.49064 -0.00000 0.00000 -0.00000 -0.00000 0.49064 D57 1.19109 -0.00000 0.00000 -0.00001 -0.00001 1.19108 D58 -2.08039 -0.00000 0.00000 -0.00000 -0.00000 -2.08040 D59 -0.21495 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0.00000 0.00000 0.00000 0.00016 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14150 D97 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14123 -0.00000 0.00000 0.00001 0.00001 3.14123 D100 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00024 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D103 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D104 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 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 0.000307 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-5.641024D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733264 5.276117 7.319213 2 9 0 -1.124135 7.878213 3.771799 3 9 0 3.834207 9.718515 3.961278 4 8 0 3.139194 5.677389 4.877631 5 1 0 3.376314 5.429703 3.957936 6 7 0 5.318364 7.406738 0.969492 7 7 0 4.494937 6.002097 2.518951 8 7 0 4.996980 7.113165 3.110079 9 7 0 2.017018 7.547533 8.471827 10 7 0 -0.448302 9.374270 15.437637 11 6 0 4.707998 6.228373 1.237046 12 6 0 5.478129 7.936550 2.169335 13 6 0 4.934102 7.260054 4.554926 14 6 0 3.530500 6.987252 5.059302 15 6 0 2.380833 8.044481 4.920566 16 6 0 1.044647 7.520185 4.566565 17 6 0 0.090924 8.347690 4.105440 18 6 0 0.283493 9.778215 4.193620 19 6 0 1.558946 10.217509 4.182503 20 6 0 2.589588 9.395830 4.384395 21 6 0 3.039694 7.615094 6.291397 22 6 0 2.290616 6.927859 7.363304 23 6 0 1.090231 5.482063 8.895668 24 6 0 1.333297 6.743651 9.357392 25 6 0 0.942631 7.293552 10.668644 26 6 0 0.246397 6.522537 11.606313 27 6 0 -0.113468 7.052242 12.832464 28 6 0 0.221025 8.374225 13.142804 29 6 0 0.916266 9.154732 12.215253 30 6 0 1.271003 8.614267 10.991211 31 6 0 -0.149406 8.927594 14.412451 32 1 0 4.413061 5.519283 0.476863 33 1 0 5.925016 8.892405 2.399104 34 1 0 0.837738 6.466617 4.694957 35 1 0 -0.579381 10.398443 4.430147 36 1 0 3.646757 8.420268 6.691229 37 1 0 0.580734 4.667189 9.387385 38 1 0 -0.020689 5.496357 11.382886 39 1 0 -0.652618 6.446860 13.551678 40 1 0 1.175337 10.179245 12.456058 41 1 0 1.809476 9.212475 10.267308 42 1 0 5.278825 8.256636 4.810859 43 1 0 5.595459 6.522523 5.016085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245929 0.000000 3 F 5.951856 5.292236 0.000000 4 O 2.845871 4.923663 4.201600 0.000000 5 H 3.744514 5.126781 4.313187 0.981536 0.000000 6 N 7.596805 7.041378 4.061751 4.797184 4.075662 7 N 5.585374 6.055031 4.040871 2.739862 1.910401 8 N 5.634128 6.204129 2.977320 2.938888 2.485853 9 N 2.562883 5.662724 5.325447 4.204160 5.167988 10 N 9.352161 11.780777 12.254192 11.749502 12.726777 11 C 6.837294 6.569682 4.512875 4.002323 3.132810 12 C 6.900953 6.794201 3.014786 4.231937 3.728404 13 C 4.671473 6.139841 2.757938 2.414676 2.476547 14 C 3.356373 4.910916 2.959340 1.379081 1.913828 15 C 3.719771 3.692168 2.415558 2.485976 2.958835 16 C 3.617611 2.337402 3.602870 2.807095 3.190174 17 C 4.739217 1.344653 3.988999 4.125376 4.396611 18 C 5.669220 2.401948 3.558809 5.043775 5.341408 19 C 5.855484 3.583282 2.339818 4.857270 5.126046 20 C 5.130154 4.058346 1.353599 3.791061 4.065829 21 C 2.869491 4.873917 3.238069 2.400695 3.214699 22 C 1.743800 5.046048 4.663070 2.909009 3.875532 23 C 1.714968 6.074453 7.058692 4.514535 5.441518 24 C 2.543188 6.206855 6.649993 4.946356 5.920684 25 C 3.989215 7.223559 7.696130 6.400993 7.377693 26 C 4.705695 8.068198 9.029574 7.372769 8.335967 27 C 6.079554 9.154197 10.069314 8.703413 9.673079 28 C 6.767523 9.480043 9.958044 9.170700 10.148294 29 C 6.299393 8.779786 8.772704 8.418671 9.386744 30 C 4.984025 7.641882 7.563685 7.035002 8.002546 31 C 8.197058 10.736608 11.212571 10.596769 11.574231 32 H 7.352428 6.861610 5.487237 4.584156 3.633282 33 H 7.406470 7.252820 2.737577 4.923436 4.573416 34 H 3.017611 2.587232 4.482405 2.439866 2.839499 35 H 6.319276 2.661153 4.490200 6.026307 6.368585 36 H 3.733833 5.619457 3.028731 3.327182 4.060481 37 H 2.444679 6.689698 8.095901 5.282434 6.154317 38 H 4.431512 8.051054 9.368410 7.234361 8.165412 39 H 6.775448 9.895308 11.082017 9.497843 10.454989 40 H 7.123140 9.273546 8.913089 9.030836 9.981008 41 H 4.918535 7.251066 6.642411 6.581307 7.521470 42 H 5.267479 6.497749 2.223915 3.351864 3.512631 43 H 4.666314 6.967000 3.798551 2.601281 2.690454 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197789 6.630625 6.149569 0.000000 10 N 15.698817 14.237262 13.665007 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830940 15.431814 12 C 1.321305 2.197955 1.339576 7.200835 14.602653 13 C 3.608948 2.433211 1.453655 4.892253 12.323701 14 C 4.483188 2.890338 2.442517 3.774900 11.368314 15 C 4.964554 3.795856 3.315033 3.604271 10.971834 16 C 5.587169 4.289734 4.231779 4.024590 11.128645 17 C 6.168119 5.235846 5.155985 4.838948 11.391371 18 C 6.431861 5.899139 5.522094 5.126803 11.275044 19 C 5.688330 5.399736 4.754695 5.073155 11.463775 20 C 4.802527 4.315977 3.553868 4.522293 11.463133 21 C 5.792963 4.353257 3.768779 2.409295 9.945578 22 C 7.090657 5.402206 5.044668 1.299105 8.870256 23 C 9.187260 7.247412 7.169116 2.303202 7.766191 24 C 9.310065 7.570347 7.251761 1.377653 6.860294 25 C 10.641118 8.983554 8.579173 2.458622 5.385850 26 C 11.817302 10.044954 9.752071 3.743089 4.826389 27 C 13.052225 11.344988 10.983860 4.878467 3.505832 28 C 13.232854 11.694425 11.182827 5.072183 2.591206 29 C 12.202504 10.805752 10.184520 4.219951 3.506280 30 C 10.875390 9.433789 8.845816 2.835799 4.827455 31 C 14.591869 13.099000 12.550740 6.472169 1.157525 32 H 2.150522 2.099984 3.132929 8.589195 16.196251 33 H 2.149191 3.226975 2.128950 7.345685 14.520837 34 H 5.902451 4.280874 4.497683 4.101686 11.203283 35 H 7.463901 6.980632 6.605409 5.586067 11.055811 36 H 6.046469 4.896414 4.044287 2.566758 9.704601 37 H 10.040478 8.017378 8.055471 3.346273 7.734409 38 H 11.857227 9.960723 9.809710 4.102906 5.626906 39 H 13.960136 12.182619 11.890708 5.843229 3.488311 40 H 12.521688 11.278937 10.552400 4.848549 3.489126 41 H 10.100612 8.806547 8.111302 2.457409 5.644116 42 H 3.934462 3.309119 2.068724 4.954280 12.123428 43 H 4.151328 2.778070 2.083241 5.079178 12.380157 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070877 3.611971 1.516218 0.000000 15 C 4.720410 4.144172 2.695961 1.568030 0.000000 16 C 5.116113 5.057255 3.898162 2.589647 1.478376 17 C 5.834086 5.739295 4.984111 3.819859 2.449499 18 C 6.396792 5.871431 5.300929 4.368288 2.816579 19 C 5.874134 4.961412 4.502990 3.884632 2.437680 20 C 4.942291 3.921690 3.176061 2.672464 1.468741 21 C 5.500246 4.800072 2.594257 1.467357 1.580395 22 C 6.622995 6.176975 3.871094 2.617111 2.687370 23 C 8.502924 8.397720 6.064540 4.789385 4.902354 24 C 8.808754 8.382768 6.024629 4.833282 4.740772 25 C 10.211153 9.655177 7.301405 6.185112 5.972664 26 C 11.292215 10.882417 8.499445 7.339254 7.181319 27 C 12.584873 12.072708 9.697360 8.585148 8.354891 28 C 12.902895 12.175620 9.859317 8.844169 8.507568 29 C 11.977556 11.100227 8.855136 7.920848 7.522638 30 C 10.613631 9.797178 7.528476 6.552866 6.197508 31 C 14.299352 13.510929 11.215772 10.236602 9.862955 32 H 1.080589 3.137197 4.464567 4.892095 5.500279 33 H 3.150964 1.079889 2.879938 4.054623 4.431476 34 H 5.195461 5.483857 4.174847 2.766726 2.218490 35 H 7.452633 6.918497 6.345357 5.378027 3.813726 36 H 5.973169 4.902594 2.750845 2.174911 2.208852 37 H 9.268206 9.315226 7.001959 5.728535 5.882086 38 H 11.217594 11.003684 8.618679 7.404149 7.349954 39 H 13.432576 13.013953 10.621407 9.482138 9.287105 40 H 12.407873 11.373670 9.223768 8.393308 7.924271 41 H 9.942430 8.981323 6.797540 5.919195 5.502573 42 H 4.148715 2.668300 1.085132 2.174787 2.907818 43 H 3.892974 3.180758 1.092709 2.117050 3.557992 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743040 4.083675 3.662323 2.647692 22 C 3.118500 4.179503 4.711685 4.634073 3.879970 23 C 4.785097 5.670689 6.420047 6.697616 6.157697 24 C 4.861928 5.630225 6.080724 6.236833 5.774342 25 C 6.107138 6.701661 6.966631 7.141386 6.828165 26 C 7.154758 7.721299 8.096223 8.395746 8.118033 27 C 8.359742 8.825016 9.067421 9.361501 9.174355 28 C 8.657923 9.038340 9.058863 9.245254 9.130362 29 C 7.822446 8.191555 8.070671 8.128198 8.011273 30 C 6.521068 6.991244 6.966864 7.000842 6.782295 31 C 10.017387 10.326109 10.263307 10.451515 10.405924 32 H 5.663522 6.312473 7.000437 6.629560 5.798402 33 H 5.513517 6.102862 5.985961 4.898875 3.914063 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477833 4.397217 4.403818 3.725954 2.718604 37 H 5.620953 6.456388 7.292882 7.671620 7.171154 38 H 7.189788 7.816891 8.373314 8.753859 8.426050 39 H 9.206791 9.664234 9.977348 10.338774 10.161073 40 H 8.326571 8.617619 8.320102 8.282531 8.231986 41 H 5.995605 6.455222 6.287954 6.172334 5.937244 42 H 4.304683 5.236432 5.258282 4.251747 2.951547 43 H 4.680522 5.870299 6.284343 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615456 2.219634 1.365237 0.000000 25 C 4.864294 3.588323 2.539039 1.474582 0.000000 26 C 6.102828 4.727181 3.023613 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269106 2.794645 29 C 6.478542 5.512641 4.953625 3.762260 2.420059 30 C 5.120045 4.128594 3.772887 2.484441 1.398630 31 C 8.822954 7.722895 6.621426 5.702775 4.228324 32 H 6.331458 7.342475 9.050904 9.478809 10.911659 33 H 5.010644 6.458451 8.786974 8.609227 9.785999 34 H 2.952326 3.073057 4.321930 4.696875 6.031564 35 H 4.930414 5.374499 6.848304 6.426008 7.132721 36 H 1.084756 2.125580 4.475313 3.907885 4.939800 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.307000 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932080 6.144225 5.894670 4.629253 3.402385 41 H 4.457906 3.726151 4.039144 2.673908 2.143539 42 H 2.759942 4.148496 6.475201 6.207034 7.351446 43 H 3.058116 4.073786 6.035794 6.087847 7.361707 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406282 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452467 1.433680 2.452534 3.717609 32 H 11.926117 13.247653 13.643677 12.776301 11.401884 33 H 11.074099 12.194444 12.175020 11.023302 9.775556 34 H 6.936834 8.213816 8.682479 7.986676 6.666554 35 H 8.197677 9.056106 8.980451 8.024441 7.046613 36 H 6.270716 7.329772 7.304833 6.205632 4.916471 37 H 2.911656 4.247230 5.289109 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631953 9.740304 9.747640 8.640807 7.374773 43 H 8.487849 9.693722 9.917506 8.980613 7.666711 31 32 33 34 35 31 C 0.000000 32 H 15.054345 0.000000 33 H 13.461810 4.166409 0.000000 34 H 10.072763 5.610052 6.085703 0.000000 35 H 10.099241 8.022414 6.978571 4.187792 0.000000 36 H 8.618904 6.900817 4.882183 3.961369 5.185161 37 H 6.628382 9.737053 9.759604 5.032184 7.665986 38 H 4.579107 11.772850 11.295702 6.812247 8.525442 39 H 2.673611 14.052483 13.176716 8.981262 9.940960 40 H 2.673770 13.255158 11.196326 8.610010 8.218414 41 H 4.593538 10.782909 8.885310 6.287695 6.417601 42 H 11.050178 5.198669 2.576495 4.789661 6.249068 43 H 11.272956 4.796779 3.545917 4.768874 7.314009 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634083 2.243046 0.000000 39 H 8.333350 4.693583 2.450806 0.000000 40 H 6.514228 6.336645 4.950920 4.297964 0.000000 41 H 4.097747 4.789958 4.289936 4.949507 2.475359 42 H 2.495238 7.476682 8.882315 10.717239 8.887300 43 H 3.194525 6.906374 8.551626 10.578306 9.394802 41 42 43 41 H 0.000000 42 H 6.536271 0.000000 43 H 7.010339 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202180 0.0637650 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4144017119 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1152 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2774 120. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 A.U. after 5 cycles NFock= 5 Conv=0.13D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001016 0.000000086 -0.000000531 2 9 0.000000570 0.000001887 -0.000000481 3 9 0.000001374 -0.000000066 0.000000649 4 8 -0.000000450 -0.000000017 -0.000000237 5 1 -0.000000392 0.000000060 -0.000000203 6 7 0.000000881 -0.000000156 0.000000436 7 7 0.000000024 -0.000000129 0.000000032 8 7 0.000000418 -0.000000357 0.000000432 9 7 -0.000000282 -0.000000262 -0.000000037 10 7 -0.000000568 -0.000000727 -0.000000379 11 6 0.000000355 0.000000074 0.000000145 12 6 0.000000952 -0.000000481 0.000000577 13 6 0.000000207 -0.000000645 0.000000438 14 6 -0.000000023 -0.000000148 0.000000123 15 6 0.000000501 0.000000211 0.000000037 16 6 0.000000355 0.000000917 -0.000000184 17 6 0.000000805 0.000001382 -0.000000172 18 6 0.000001300 0.000001248 0.000000114 19 6 0.000001480 0.000000838 0.000000397 20 6 0.000001090 0.000000287 0.000000437 21 6 0.000000168 -0.000000275 0.000000282 22 6 -0.000000324 -0.000000133 -0.000000131 23 6 -0.000001125 0.000000089 -0.000000598 24 6 -0.000000738 -0.000000101 -0.000000264 25 6 -0.000000718 -0.000000204 -0.000000243 26 6 -0.000001132 -0.000000111 -0.000000567 27 6 -0.000001149 -0.000000233 -0.000000464 28 6 -0.000000700 -0.000000472 -0.000000179 29 6 -0.000000215 -0.000000457 0.000000066 30 6 -0.000000266 -0.000000505 0.000000004 31 6 -0.000000767 -0.000000277 0.000000295 32 1 0.000000204 0.000000341 -0.000000037 33 1 0.000001240 -0.000000646 0.000000857 34 1 -0.000000092 0.000000953 -0.000000447 35 1 0.000001541 0.000001588 0.000000115 36 1 0.000000362 -0.000000535 0.000000385 37 1 -0.000001573 0.000000149 -0.000000806 38 1 -0.000001545 0.000000009 -0.000000745 39 1 -0.000001517 -0.000000141 -0.000000649 40 1 0.000000138 -0.000000654 0.000000341 41 1 0.000000108 -0.000000488 0.000000241 42 1 0.000000608 -0.000000861 0.000000626 43 1 -0.000000087 -0.000001045 0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001887 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000346 RMS 0.000000038 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 108 150 DE= -1.09D-11 DEPred=-5.64D-11 R= 1.93D-01 Trust test= 1.93D-01 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00213 0.00244 0.00367 0.00472 0.00964 Eigenvalues --- 0.01189 0.01513 0.01548 0.01628 0.01830 Eigenvalues --- 0.01871 0.01964 0.02018 0.02060 0.02109 Eigenvalues --- 0.02126 0.02169 0.02174 0.02186 0.02216 Eigenvalues --- 0.02224 0.02235 0.02270 0.02326 0.02445 Eigenvalues --- 0.02483 0.02547 0.02587 0.02649 0.02839 Eigenvalues --- 0.03448 0.03708 0.04185 0.05328 0.05624 Eigenvalues --- 0.05761 0.05938 0.06604 0.06696 0.07556 Eigenvalues --- 0.07776 0.08671 0.09190 0.10408 0.12622 Eigenvalues --- 0.13289 0.14500 0.15612 0.15894 0.15952 Eigenvalues --- 0.15999 0.16008 0.16022 0.16044 0.16116 Eigenvalues --- 0.16653 0.17797 0.19966 0.20417 0.21413 Eigenvalues --- 0.22023 0.22410 0.22911 0.23097 0.24004 Eigenvalues --- 0.24112 0.24340 0.24505 0.24631 0.24992 Eigenvalues --- 0.25213 0.25897 0.26226 0.27423 0.28461 Eigenvalues --- 0.29465 0.29790 0.31035 0.31906 0.32383 Eigenvalues --- 0.33165 0.33917 0.34465 0.35048 0.35152 Eigenvalues --- 0.35341 0.35380 0.35423 0.35478 0.35542 Eigenvalues --- 0.35609 0.35689 0.35847 0.35980 0.36017 Eigenvalues --- 0.36060 0.36200 0.36687 0.40787 0.42378 Eigenvalues --- 0.42757 0.43883 0.44547 0.46052 0.46552 Eigenvalues --- 0.46899 0.48143 0.48373 0.49350 0.49867 Eigenvalues --- 0.51215 0.51558 0.52425 0.52799 0.53909 Eigenvalues --- 0.54820 0.56479 0.57172 0.59354 0.60691 Eigenvalues --- 0.64944 0.67542 1.39173 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-1.96817167D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13043747D-03 Quartic linear search produced a step of -0.51347. Iteration 1 RMS(Cart)= 0.00002735 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 -0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 0.00000 -0.00000 0.00000 0.00000 2.55793 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 0.00000 0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 0.00000 -0.00000 0.00000 0.00000 2.53143 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 -0.00000 -0.00000 0.00000 -0.00000 2.45495 R14 2.60339 -0.00000 -0.00000 0.00000 0.00000 2.60339 R15 2.18741 -0.00000 -0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96315 0.00000 -0.00000 -0.00000 -0.00000 2.96314 R22 2.77290 0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 -0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 0.00000 -0.00000 0.00000 0.00000 2.77552 R25 2.98651 0.00000 0.00000 0.00000 0.00000 2.98652 R26 2.54025 -0.00000 -0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 -0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73277 0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 0.00000 -0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 -0.00000 0.00000 -0.00000 0.00000 2.05727 R31 2.51989 0.00000 -0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 -0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 -0.00000 -0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64280 0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 0.00000 0.00000 -0.00000 0.00000 2.70926 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55365 -0.00000 -0.00000 0.00000 -0.00000 1.55365 A2 1.86980 0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 -0.00000 -0.00000 -0.00000 -0.00000 1.79679 A4 1.79617 0.00000 0.00000 -0.00000 0.00000 1.79617 A5 1.90787 -0.00000 -0.00000 -0.00000 -0.00000 1.90787 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 0.00000 -0.00000 0.00000 -0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99788 0.00000 -0.00000 0.00000 0.00000 1.99788 A10 2.15941 -0.00000 -0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 -0.00000 -0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88966 -0.00000 -0.00000 -0.00000 -0.00000 1.88966 A17 1.90191 -0.00000 -0.00000 -0.00000 -0.00000 1.90191 A18 1.96153 0.00000 -0.00000 -0.00000 -0.00000 1.96153 A19 1.87388 -0.00000 0.00000 0.00000 0.00000 1.87388 A20 1.90505 0.00000 -0.00000 0.00000 0.00000 1.90505 A21 1.97114 -0.00000 -0.00000 0.00000 0.00000 1.97115 A22 2.00502 0.00000 0.00000 0.00000 0.00000 2.00502 A23 2.00656 0.00000 0.00000 -0.00000 0.00000 2.00656 A24 2.12703 0.00000 -0.00000 -0.00000 -0.00000 2.12703 A25 2.10828 -0.00000 -0.00000 -0.00000 -0.00000 2.10828 A26 2.03169 -0.00000 0.00000 0.00000 0.00000 2.03169 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94695 -0.00000 -0.00000 -0.00000 -0.00000 1.94695 A29 2.08076 0.00000 -0.00000 -0.00000 -0.00000 2.08076 A30 2.10293 -0.00000 0.00000 -0.00000 -0.00000 2.10293 A31 2.10026 0.00000 -0.00000 0.00000 0.00000 2.10026 A32 2.08294 -0.00000 -0.00000 -0.00000 -0.00000 2.08294 A33 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10749 -0.00000 0.00000 0.00000 0.00000 2.10749 A35 2.07241 0.00000 0.00000 0.00000 0.00000 2.07241 A36 2.08697 0.00000 -0.00000 -0.00000 -0.00000 2.08697 A37 2.03479 0.00000 -0.00000 -0.00000 -0.00000 2.03479 A38 2.06153 0.00000 0.00000 0.00000 0.00000 2.06154 A39 2.17201 -0.00000 -0.00000 0.00000 0.00000 2.17201 A40 2.12803 -0.00000 0.00000 0.00000 0.00000 2.12803 A41 2.05346 0.00000 0.00000 0.00000 0.00000 2.05346 A42 2.11350 -0.00000 0.00000 0.00000 0.00000 2.11350 A43 2.10873 0.00000 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2.10873 A62 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A63 2.07288 -0.00000 -0.00000 0.00000 -0.00000 2.07288 A64 2.09030 0.00000 -0.00000 0.00000 0.00000 2.09030 A65 2.09876 0.00000 -0.00000 -0.00000 -0.00000 2.09876 A66 2.09413 -0.00000 0.00000 0.00000 0.00000 2.09413 A67 2.09400 -0.00000 -0.00000 -0.00000 -0.00000 2.09400 A68 2.09391 0.00000 0.00000 -0.00000 0.00000 2.09391 A69 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.09369 -0.00000 -0.00000 0.00000 0.00000 2.09369 A72 2.09932 0.00000 -0.00000 -0.00000 -0.00000 2.09932 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 0.00000 -0.00000 0.00000 2.07645 A75 2.09790 -0.00000 -0.00000 0.00000 -0.00000 2.09790 A76 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 A77 3.14184 -0.00000 -0.00000 0.00000 -0.00000 3.14184 D1 0.00920 -0.00000 -0.00000 0.00000 0.00000 0.00920 D2 3.12517 -0.00000 -0.00000 0.00000 0.00000 3.12517 D3 -0.00783 0.00000 0.00000 -0.00000 -0.00000 -0.00783 D4 3.14006 0.00000 -0.00000 -0.00000 -0.00000 3.14006 D5 -0.81324 -0.00000 -0.00000 -0.00000 -0.00000 -0.81324 D6 1.73350 0.00000 -0.00000 -0.00000 -0.00000 1.73350 D7 2.95449 0.00000 -0.00000 0.00000 0.00000 2.95449 D8 -0.00820 -0.00000 0.00000 -0.00000 0.00000 -0.00820 D9 3.13399 -0.00000 -0.00000 0.00000 0.00000 3.13399 D10 0.00769 0.00000 -0.00000 -0.00000 -0.00000 0.00769 D11 -3.13188 0.00000 0.00000 0.00000 0.00000 -3.13188 D12 -0.00010 -0.00000 -0.00000 -0.00000 -0.00000 -0.00010 D13 3.12649 -0.00000 0.00000 0.00000 0.00000 3.12649 D14 0.00525 0.00000 0.00000 0.00000 0.00000 0.00525 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D17 3.13461 0.00000 -0.00000 -0.00000 -0.00000 3.13461 D18 -3.12953 -0.00000 -0.00000 -0.00000 -0.00000 -3.12953 D19 0.01014 -0.00000 -0.00000 -0.00000 -0.00000 0.01014 D20 -0.87099 0.00000 0.00000 0.00000 0.00000 -0.87099 D21 -3.02768 0.00000 0.00000 0.00000 0.00000 -3.02768 D22 1.18541 0.00000 0.00000 0.00000 0.00000 1.18541 D23 2.25194 0.00000 0.00000 0.00000 0.00000 2.25194 D24 0.09525 0.00000 0.00000 0.00000 0.00000 0.09525 D25 -1.97485 0.00000 0.00000 0.00000 0.00000 -1.97484 D26 -0.00786 0.00000 0.00000 -0.00000 0.00000 -0.00786 D27 -3.12538 0.00000 0.00000 -0.00000 -0.00000 -3.12538 D28 0.00162 0.00000 -0.00000 -0.00000 -0.00000 0.00162 D29 -3.14061 -0.00000 0.00000 0.00000 0.00000 -3.14061 D30 1.15002 0.00000 0.00000 -0.00000 0.00000 1.15002 D31 -1.34979 -0.00000 0.00000 -0.00000 -0.00000 -1.34979 D32 -2.65835 -0.00000 -0.00000 -0.00000 -0.00000 -2.65835 D33 -3.01849 0.00000 0.00000 -0.00000 -0.00000 -3.01849 D34 0.76488 0.00000 0.00000 -0.00000 -0.00000 0.76488 D35 -0.54368 0.00000 -0.00000 -0.00000 -0.00000 -0.54368 D36 -0.92345 0.00000 0.00000 -0.00000 0.00000 -0.92345 D37 2.85992 0.00000 0.00000 -0.00000 -0.00000 2.85992 D38 1.55136 0.00000 0.00000 -0.00000 -0.00000 1.55136 D39 -0.03814 -0.00000 0.00000 0.00000 0.00000 -0.03814 D40 -2.56368 -0.00000 0.00000 -0.00000 -0.00000 -2.56369 D41 2.45032 -0.00000 0.00000 0.00000 0.00000 2.45032 D42 -0.07523 -0.00000 0.00000 -0.00000 -0.00000 -0.07523 D43 0.10053 0.00000 -0.00000 -0.00000 -0.00000 0.10053 D44 2.67384 0.00000 0.00000 -0.00000 -0.00000 2.67384 D45 -2.36174 0.00000 -0.00000 -0.00000 -0.00000 -2.36174 D46 0.21157 0.00000 0.00000 -0.00000 0.00000 0.21157 D47 -2.85263 -0.00000 -0.00000 -0.00000 -0.00001 -2.85263 D48 0.30341 -0.00000 -0.00000 -0.00000 -0.00001 0.30340 D49 -0.25728 -0.00000 -0.00000 -0.00000 -0.00000 -0.25728 D50 2.89876 0.00000 -0.00000 -0.00000 -0.00000 2.89876 D51 2.32186 -0.00000 -0.00000 -0.00000 -0.00001 2.32185 D52 -0.80529 -0.00000 -0.00000 -0.00000 -0.00001 -0.80530 D53 0.03045 -0.00000 0.00000 0.00000 0.00001 0.03046 D54 3.04216 0.00000 0.00000 0.00000 0.00001 3.04216 D55 -2.52106 -0.00000 0.00000 0.00000 0.00000 -2.52106 D56 0.49064 0.00000 0.00000 0.00000 0.00000 0.49065 D57 1.19108 0.00000 0.00000 0.00000 0.00001 1.19109 D58 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0.00010 D95 0.00016 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D96 -3.14150 0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D98 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14123 0.00000 -0.00000 -0.00000 -0.00000 3.14123 D100 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D101 0.00012 -0.00000 -0.00000 0.00000 -0.00000 0.00012 D102 -3.14128 -0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D104 0.00020 -0.00000 -0.00000 0.00000 -0.00000 0.00020 D105 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 0.00000 0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.717379D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733256 5.276116 7.319208 2 9 0 -1.124134 7.878240 3.771817 3 9 0 3.834219 9.718511 3.961277 4 8 0 3.139187 5.677386 4.877626 5 1 0 3.376304 5.429702 3.957930 6 7 0 5.318367 7.406734 0.969490 7 7 0 4.494927 6.002095 2.518944 8 7 0 4.996979 7.113157 3.110075 9 7 0 2.017023 7.547528 8.471827 10 7 0 -0.448318 9.374276 15.437628 11 6 0 4.707991 6.228373 1.237040 12 6 0 5.478135 7.936541 2.169334 13 6 0 4.934104 7.260042 4.554923 14 6 0 3.530500 6.987246 5.059300 15 6 0 2.380840 8.044482 4.920568 16 6 0 1.044649 7.520195 4.566570 17 6 0 0.090929 8.347708 4.105454 18 6 0 0.283506 9.778231 4.193642 19 6 0 1.558962 10.217518 4.182520 20 6 0 2.589601 9.395831 4.384401 21 6 0 3.039700 7.615088 6.291398 22 6 0 2.290618 6.927854 7.363304 23 6 0 1.090222 5.482063 8.895663 24 6 0 1.333297 6.743648 9.357390 25 6 0 0.942630 7.293550 10.668642 26 6 0 0.246438 6.522521 11.606330 27 6 0 -0.113432 7.052228 12.832479 28 6 0 0.221017 8.374227 13.142799 29 6 0 0.916219 9.154747 12.215230 30 6 0 1.270959 8.614280 10.991189 31 6 0 -0.149418 8.927599 14.412443 32 1 0 4.413049 5.519288 0.476856 33 1 0 5.925030 8.892391 2.399106 34 1 0 0.837736 6.466627 4.694955 35 1 0 -0.579362 10.398463 4.430178 36 1 0 3.646768 8.420257 6.691231 37 1 0 0.580715 4.667193 9.387376 38 1 0 -0.020609 5.496327 11.382921 39 1 0 -0.652550 6.446835 13.551707 40 1 0 1.175256 10.179272 12.456019 41 1 0 1.809402 9.212499 10.267272 42 1 0 5.278831 8.256622 4.810859 43 1 0 5.595458 6.522507 5.016079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245923 0.000000 3 F 5.951858 5.292235 0.000000 4 O 2.845872 4.923665 4.201601 0.000000 5 H 3.744515 5.126784 4.313186 0.981536 0.000000 6 N 7.596807 7.041390 4.061748 4.797186 4.075664 7 N 5.585375 6.055036 4.040867 2.739862 1.910401 8 N 5.634130 6.204134 2.977318 2.938888 2.485854 9 N 2.562883 5.662715 5.325451 4.204161 5.167988 10 N 9.352161 11.780747 12.254193 11.749503 12.726777 11 C 6.837296 6.569690 4.512871 4.002324 3.132811 12 C 6.900956 6.794211 3.014786 4.231938 3.728406 13 C 4.671474 6.139843 2.757939 2.414676 2.476547 14 C 3.356373 4.910917 2.959342 1.379081 1.913828 15 C 3.719770 3.692168 2.415558 2.485976 2.958834 16 C 3.617608 2.337403 3.602869 2.807096 3.190175 17 C 4.739212 1.344653 3.988998 4.125378 4.396614 18 C 5.669214 2.401948 3.558809 5.043776 5.341411 19 C 5.855480 3.583281 2.339818 4.857270 5.126047 20 C 5.130153 4.058346 1.353599 3.791062 4.065829 21 C 2.869491 4.873915 3.238072 2.400695 3.214699 22 C 1.743800 5.046042 4.663073 2.909010 3.875532 23 C 1.714968 6.074441 7.058694 4.514536 5.441519 24 C 2.543188 6.206843 6.649996 4.946357 5.920685 25 C 3.989215 7.223543 7.696133 6.400994 7.377693 26 C 4.705695 8.068212 9.029582 7.372768 8.335967 27 C 6.079554 9.154202 10.069321 8.703413 9.673079 28 C 6.767523 9.480018 9.958045 9.170701 10.148295 29 C 6.299394 8.779734 8.772701 8.418673 9.386745 30 C 4.984025 7.641830 7.563682 7.035004 8.002547 31 C 8.197058 10.736580 11.212572 10.596771 11.574232 32 H 7.352429 6.861619 5.487232 4.584157 3.633282 33 H 7.406472 7.252831 2.737580 4.923437 4.573418 34 H 3.017611 2.587232 4.482403 2.439866 2.839498 35 H 6.319267 2.661154 4.490200 6.026307 6.368587 36 H 3.733833 5.619455 3.028737 3.327183 4.060482 37 H 2.444679 6.689682 8.095903 5.282435 6.154318 38 H 4.431512 8.051098 9.368422 7.234360 8.165412 39 H 6.775448 9.895331 11.082026 9.497843 10.454989 40 H 7.123141 9.273474 8.913081 9.030839 9.981009 41 H 4.918536 7.250988 6.642402 6.581310 7.521472 42 H 5.267480 6.497749 2.223918 3.351864 3.512631 43 H 4.666316 6.967002 3.798553 2.601281 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197790 6.630625 6.149569 0.000000 10 N 15.698818 14.237263 13.665009 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830940 15.431815 12 C 1.321305 2.197955 1.339576 7.200836 14.602655 13 C 3.608948 2.433211 1.453655 4.892254 12.323705 14 C 4.483189 2.890337 2.442518 3.774900 11.368315 15 C 4.964555 3.795854 3.315032 3.604270 10.971828 16 C 5.587174 4.289734 4.231781 4.024586 11.128633 17 C 6.168129 5.235849 5.155989 4.838940 11.391347 18 C 6.431872 5.899143 5.522098 5.126791 11.275015 19 C 5.688338 5.399738 4.754698 5.073147 11.463755 20 C 4.802530 4.315976 3.553868 4.522291 11.463125 21 C 5.792965 4.353256 3.768779 2.409295 9.945578 22 C 7.090659 5.402206 5.044669 1.299105 8.870257 23 C 9.187262 7.247413 7.169118 2.303202 7.766191 24 C 9.310067 7.570347 7.251762 1.377653 6.860294 25 C 10.641120 8.983554 8.579174 2.458622 5.385850 26 C 11.817304 10.044953 9.752068 3.743089 4.826389 27 C 13.052226 11.344988 10.983858 4.878467 3.505831 28 C 13.232856 11.694426 11.182829 5.072183 2.591206 29 C 12.202505 10.805754 10.184524 4.219951 3.506280 30 C 10.875391 9.433791 8.845821 2.835799 4.827455 31 C 14.591871 13.099001 12.550742 6.472169 1.157525 32 H 2.150522 2.099984 3.132929 8.589195 16.196250 33 H 2.149191 3.226975 2.128950 7.345687 14.520841 34 H 5.902453 4.280872 4.497683 4.101686 11.203275 35 H 7.463914 6.980636 6.605414 5.586052 11.055771 36 H 6.046470 4.896413 4.044287 2.566758 9.704603 37 H 10.040480 8.017380 8.055472 3.346273 7.734409 38 H 11.857229 9.960721 9.809705 4.102906 5.626905 39 H 13.960138 12.182618 11.890704 5.843229 3.488311 40 H 12.521688 11.278940 10.552407 4.848549 3.489127 41 H 10.100613 8.806550 8.111310 2.457409 5.644116 42 H 3.934462 3.309119 2.068723 4.954281 12.123432 43 H 4.151327 2.778071 2.083241 5.079179 12.380165 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070878 3.611972 1.516218 0.000000 15 C 4.720409 4.144174 2.695960 1.568029 0.000000 16 C 5.116115 5.057260 3.898162 2.589647 1.478376 17 C 5.834093 5.739304 4.984113 3.819860 2.449499 18 C 6.396800 5.871441 5.300930 4.368287 2.816579 19 C 5.874139 4.961420 4.502991 3.884631 2.437680 20 C 4.942292 3.921694 3.176061 2.672464 1.468741 21 C 5.500246 4.800074 2.594257 1.467357 1.580396 22 C 6.622996 6.176976 3.871094 2.617111 2.687369 23 C 8.502925 8.397722 6.064541 4.789386 4.902353 24 C 8.808754 8.382770 6.024630 4.833283 4.740770 25 C 10.211154 9.655179 7.301407 6.185112 5.972662 26 C 11.292216 10.882417 8.499440 7.339253 7.181326 27 C 12.584874 12.072708 9.697357 8.585148 8.354896 28 C 12.902895 12.175623 9.859321 8.844170 8.507564 29 C 11.977556 11.100231 8.855146 7.920850 7.522625 30 C 10.613631 9.797182 7.528486 6.552867 6.197495 31 C 14.299352 13.510931 11.215776 10.236603 9.862950 32 H 1.080589 3.137197 4.464567 4.892095 5.500278 33 H 3.150964 1.079889 2.879938 4.054625 4.431479 34 H 5.195461 5.483859 4.174847 2.766726 2.218490 35 H 7.452642 6.918507 6.345356 5.378026 3.813725 36 H 5.973169 4.902595 2.750844 2.174911 2.208852 37 H 9.268207 9.315229 7.001961 5.728536 5.882083 38 H 11.217596 11.003682 8.618668 7.404148 7.349970 39 H 13.432578 13.013952 10.621400 9.482138 9.287114 40 H 12.407872 11.373675 9.223782 8.393310 7.924252 41 H 9.942430 8.981329 6.797557 5.919198 5.502549 42 H 4.148715 2.668300 1.085132 2.174787 2.907816 43 H 3.892974 3.180756 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743038 4.083672 3.662321 2.647692 22 C 3.118497 4.179497 4.711677 4.634068 3.879969 23 C 4.785092 5.670679 6.420035 6.697609 6.157694 24 C 4.861924 5.630214 6.080712 6.236824 5.774339 25 C 6.107132 6.701647 6.966614 7.141374 6.828161 26 C 7.154769 7.721310 8.096232 8.395753 8.118040 27 C 8.359749 8.825020 9.067423 9.361503 9.174359 28 C 8.657913 9.038320 9.058838 9.245237 9.130356 29 C 7.822420 8.191512 8.070622 8.128162 8.011255 30 C 6.521041 6.991200 6.966814 7.000806 6.782277 31 C 10.017375 10.326086 10.263279 10.451496 10.405916 32 H 5.663524 6.312480 7.000444 6.629565 5.798402 33 H 5.513523 6.102871 5.985972 4.898885 3.914069 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181819 1.088659 2.160210 3.324107 36 H 3.477833 4.397214 4.403814 3.725951 2.718605 37 H 5.620946 6.456375 7.292868 7.671610 7.171150 38 H 7.189817 7.816926 8.373346 8.753883 8.426067 39 H 9.206807 9.664252 9.977364 10.338786 10.161084 40 H 8.326533 8.617559 8.320032 8.282480 8.231959 41 H 5.995561 6.455154 6.287877 6.172276 5.937212 42 H 4.304683 5.236432 5.258282 4.251746 2.951546 43 H 4.680523 5.870301 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615456 2.219634 1.365237 0.000000 25 C 4.864293 3.588323 2.539039 1.474582 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269106 2.794645 29 C 6.478542 5.512641 4.953625 3.762260 2.420059 30 C 5.120045 4.128594 3.772887 2.484441 1.398630 31 C 8.822954 7.722895 6.621426 5.702775 4.228325 32 H 6.331459 7.342475 9.050905 9.478809 10.911660 33 H 5.010646 6.458453 8.786976 8.609229 9.786001 34 H 2.952327 3.073057 4.321928 4.696873 6.031562 35 H 4.930408 5.374489 6.848288 6.425990 7.132698 36 H 1.084756 2.125580 4.475313 3.907886 4.939800 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.307000 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064266 4.650159 3.401998 40 H 6.932080 6.144225 5.894670 4.629253 3.402385 41 H 4.457906 3.726151 4.039144 2.673908 2.143539 42 H 2.759941 4.148496 6.475202 6.207035 7.351447 43 H 3.058116 4.073787 6.035797 6.087849 7.361711 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421107 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452467 1.433680 2.452534 3.717609 32 H 11.926119 13.247655 13.643677 12.776299 11.401882 33 H 11.074099 12.194444 12.175023 11.023307 9.775562 34 H 6.936848 8.213826 8.682473 7.986656 6.666532 35 H 8.197685 9.056105 8.980418 8.024377 7.046549 36 H 6.270713 7.329770 7.304835 6.205637 4.916477 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631947 9.740300 9.747643 8.640817 7.374784 43 H 8.487840 9.693716 9.917513 8.980631 7.666730 31 32 33 34 35 31 C 0.000000 32 H 15.054344 0.000000 33 H 13.461813 4.166409 0.000000 34 H 10.072756 5.610052 6.085706 0.000000 35 H 10.099203 8.022423 6.978583 4.187793 0.000000 36 H 8.618906 6.900817 4.882184 3.961370 5.185155 37 H 6.628382 9.737054 9.759606 5.032180 7.665967 38 H 4.579107 11.772855 11.295699 6.812277 8.525478 39 H 2.673611 14.052487 13.176715 8.981280 9.940977 40 H 2.673770 13.255154 11.196334 8.609980 8.218324 41 H 4.593538 10.782905 8.885319 6.287660 6.417505 42 H 11.050182 5.198669 2.576495 4.789660 6.249066 43 H 11.272964 4.796779 3.545915 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634077 2.243046 0.000000 39 H 8.333346 4.693583 2.450806 0.000000 40 H 6.514237 6.336645 4.950920 4.297964 0.000000 41 H 4.097759 4.789958 4.289936 4.949507 2.475359 42 H 2.495237 7.476684 8.882303 10.717231 8.887316 43 H 3.194524 6.906379 8.551604 10.578293 9.394829 41 42 43 41 H 0.000000 42 H 6.536290 0.000000 43 H 7.010371 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202183 0.0637650 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4146854422 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000028 0.000021 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 632. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3426 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 632. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3105 2922. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001008 0.000000137 -0.000000559 2 9 0.000000598 0.000001907 -0.000000466 3 9 0.000001298 -0.000000123 0.000000701 4 8 -0.000000474 -0.000000089 -0.000000211 5 1 -0.000000391 0.000000088 -0.000000219 6 7 0.000000858 -0.000000174 0.000000509 7 7 -0.000000007 -0.000000180 0.000000041 8 7 0.000000449 -0.000000374 0.000000390 9 7 -0.000000299 -0.000000221 -0.000000110 10 7 -0.000000639 -0.000000594 -0.000000113 11 6 0.000000401 0.000000117 0.000000108 12 6 0.000000913 -0.000000415 0.000000546 13 6 0.000000276 -0.000000647 0.000000421 14 6 0.000000125 -0.000000233 0.000000085 15 6 0.000000460 0.000000401 0.000000155 16 6 0.000000282 0.000000895 -0.000000227 17 6 0.000000852 0.000001454 -0.000000193 18 6 0.000001267 0.000001181 0.000000126 19 6 0.000001556 0.000000724 0.000000417 20 6 0.000001132 0.000000354 0.000000349 21 6 0.000000080 -0.000000252 0.000000289 22 6 -0.000000345 -0.000000158 -0.000000110 23 6 -0.000001095 0.000000023 -0.000000531 24 6 -0.000000765 -0.000000117 -0.000000294 25 6 -0.000000709 -0.000000218 -0.000000224 26 6 -0.000001239 -0.000000107 -0.000000529 27 6 -0.000001128 -0.000000291 -0.000000499 28 6 -0.000000690 -0.000000414 -0.000000163 29 6 -0.000000224 -0.000000478 0.000000038 30 6 -0.000000172 -0.000000445 0.000000074 31 6 -0.000000685 -0.000000451 -0.000000020 32 1 0.000000196 0.000000329 -0.000000026 33 1 0.000001244 -0.000000667 0.000000849 34 1 -0.000000100 0.000000946 -0.000000424 35 1 0.000001536 0.000001600 0.000000097 36 1 0.000000360 -0.000000538 0.000000368 37 1 -0.000001552 0.000000150 -0.000000811 38 1 -0.000001562 0.000000040 -0.000000748 39 1 -0.000001526 -0.000000138 -0.000000660 40 1 0.000000151 -0.000000653 0.000000338 41 1 0.000000096 -0.000000495 0.000000255 42 1 0.000000608 -0.000000845 0.000000628 43 1 -0.000000128 -0.000001031 0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001907 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000024 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 108 151 DE= 3.23D-11 DEPred=-4.72D-12 R=-6.84D+00 Trust test=-6.84D+00 RLast= 9.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00210 0.00239 0.00376 0.00471 0.00964 Eigenvalues --- 0.01189 0.01512 0.01548 0.01629 0.01830 Eigenvalues --- 0.01871 0.01963 0.02019 0.02060 0.02109 Eigenvalues --- 0.02126 0.02169 0.02174 0.02186 0.02216 Eigenvalues --- 0.02224 0.02235 0.02270 0.02327 0.02445 Eigenvalues --- 0.02483 0.02547 0.02588 0.02649 0.02839 Eigenvalues --- 0.03437 0.03708 0.04183 0.05343 0.05624 Eigenvalues --- 0.05763 0.05938 0.06606 0.06696 0.07555 Eigenvalues --- 0.07777 0.08673 0.09189 0.10408 0.12632 Eigenvalues --- 0.13287 0.14497 0.15621 0.15894 0.15954 Eigenvalues --- 0.15999 0.16008 0.16022 0.16043 0.16117 Eigenvalues --- 0.16651 0.17799 0.19984 0.20430 0.21412 Eigenvalues --- 0.22023 0.22412 0.22911 0.23109 0.24004 Eigenvalues --- 0.24116 0.24341 0.24506 0.24631 0.24992 Eigenvalues --- 0.25214 0.25898 0.26225 0.27410 0.28471 Eigenvalues --- 0.29463 0.29792 0.31043 0.31915 0.32386 Eigenvalues --- 0.33165 0.33919 0.34470 0.35048 0.35151 Eigenvalues --- 0.35342 0.35380 0.35423 0.35478 0.35542 Eigenvalues --- 0.35610 0.35692 0.35848 0.35978 0.36016 Eigenvalues --- 0.36055 0.36199 0.36688 0.40788 0.42379 Eigenvalues --- 0.42757 0.43871 0.44546 0.46052 0.46553 Eigenvalues --- 0.46899 0.48144 0.48371 0.49351 0.49849 Eigenvalues --- 0.51227 0.51563 0.52419 0.52798 0.53900 Eigenvalues --- 0.54848 0.56481 0.57178 0.59372 0.60701 Eigenvalues --- 0.64948 0.67542 1.39223 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-8.40795166D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.10198219D-03 Skip linear search -- no minimum in search direction. 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 3.29530 -0.00000 0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R4 2.55793 -0.00000 0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 -0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 -0.00000 0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96314 0.00000 0.00000 0.00000 0.00000 2.96315 R22 2.77290 0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 0.00000 0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 -0.00000 0.00000 -0.00000 -0.00000 2.77552 R25 2.98652 0.00000 0.00000 -0.00000 -0.00000 2.98652 R26 2.54025 -0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 -0.00000 0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 0.00000 0.00000 0.00000 0.00000 2.05727 R31 2.51989 -0.00000 0.00000 0.00000 0.00000 2.51989 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64456 -0.00000 0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 0.00000 0.00000 2.70926 R45 2.61590 -0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79617 -0.00000 0.00000 -0.00000 -0.00000 1.79617 A5 1.90787 -0.00000 0.00000 -0.00000 -0.00000 1.90787 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 -0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 0.00000 0.00000 0.00000 0.00000 1.99788 A10 2.15941 -0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 -0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 -0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93104 -0.00000 0.00000 -0.00000 -0.00000 1.93104 A16 1.88966 -0.00000 0.00000 0.00000 0.00000 1.88966 A17 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A18 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A19 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A20 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A21 1.97115 -0.00000 0.00000 -0.00000 -0.00000 1.97114 A22 2.00502 0.00000 0.00000 -0.00000 -0.00000 2.00502 A23 2.00656 0.00000 0.00000 0.00000 0.00000 2.00656 A24 2.12703 -0.00000 0.00000 0.00000 0.00000 2.12703 A25 2.10828 0.00000 0.00000 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0.00000 -3.14150 D97 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D100 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D101 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D103 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D104 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.719336D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733265 5.276113 7.319212 2 9 0 -1.124134 7.878240 3.771815 3 9 0 3.834220 9.718510 3.961279 4 8 0 3.139186 5.677387 4.877626 5 1 0 3.376302 5.429702 3.957930 6 7 0 5.318366 7.406734 0.969490 7 7 0 4.494923 6.002097 2.518943 8 7 0 4.996978 7.113157 3.110075 9 7 0 2.017020 7.547530 8.471826 10 7 0 -0.448321 9.374276 15.437627 11 6 0 4.707987 6.228375 1.237039 12 6 0 5.478136 7.936540 2.169334 13 6 0 4.934103 7.260042 4.554923 14 6 0 3.530500 6.987246 5.059301 15 6 0 2.380839 8.044483 4.920569 16 6 0 1.044649 7.520195 4.566570 17 6 0 0.090929 8.347708 4.105452 18 6 0 0.283507 9.778232 4.193637 19 6 0 1.558963 10.217518 4.182517 20 6 0 2.589601 9.395831 4.384400 21 6 0 3.039699 7.615088 6.291398 22 6 0 2.290618 6.927855 7.363304 23 6 0 1.090233 5.482060 8.895668 24 6 0 1.333299 6.743648 9.357391 25 6 0 0.942630 7.293550 10.668642 26 6 0 0.246434 6.522522 11.606329 27 6 0 -0.113436 7.052229 12.832477 28 6 0 0.221015 8.374227 13.142799 29 6 0 0.916220 9.154746 12.215231 30 6 0 1.270962 8.614279 10.991191 31 6 0 -0.149421 8.927599 14.412443 32 1 0 4.413043 5.519291 0.476855 33 1 0 5.925033 8.892389 2.399107 34 1 0 0.837734 6.466628 4.694958 35 1 0 -0.579362 10.398464 4.430171 36 1 0 3.646767 8.420258 6.691231 37 1 0 0.580733 4.667187 9.387383 38 1 0 -0.020617 5.496329 11.382918 39 1 0 -0.652557 6.446837 13.551704 40 1 0 1.175260 10.179271 12.456021 41 1 0 1.809408 9.212497 10.267275 42 1 0 5.278831 8.256621 4.810859 43 1 0 5.595457 6.522506 5.016078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245934 0.000000 3 F 5.951859 5.292236 0.000000 4 O 2.845870 4.923664 4.201600 0.000000 5 H 3.744513 5.126782 4.313186 0.981536 0.000000 6 N 7.596807 7.041388 4.061748 4.797186 4.075664 7 N 5.585373 6.055031 4.040865 2.739862 1.910400 8 N 5.634127 6.204133 2.977317 2.938889 2.485854 9 N 2.562883 5.662714 5.325449 4.204161 5.167988 10 N 9.352161 11.780748 12.254192 11.749503 12.726777 11 C 6.837295 6.569686 4.512870 4.002324 3.132811 12 C 6.900954 6.794211 3.014787 4.231939 3.728406 13 C 4.671470 6.139842 2.757938 2.414676 2.476547 14 C 3.356372 4.910917 2.959341 1.379081 1.913828 15 C 3.719773 3.692168 2.415558 2.485976 2.958834 16 C 3.617615 2.337402 3.602870 2.807096 3.190174 17 C 4.739222 1.344653 3.988998 4.125377 4.396612 18 C 5.669223 2.401948 3.558809 5.043776 5.341409 19 C 5.855487 3.583282 2.339818 4.857270 5.126045 20 C 5.130157 4.058346 1.353599 3.791061 4.065828 21 C 2.869491 4.873916 3.238071 2.400695 3.214699 22 C 1.743800 5.046044 4.663072 2.909009 3.875532 23 C 1.714968 6.074452 7.058694 4.514534 5.441517 24 C 2.543188 6.206847 6.649996 4.946356 5.920684 25 C 3.989215 7.223546 7.696132 6.400993 7.377693 26 C 4.705695 8.068212 9.029581 7.372768 8.335966 27 C 6.079554 9.154202 10.069320 8.703413 9.673079 28 C 6.767523 9.480020 9.958045 9.170700 10.148294 29 C 6.299394 8.779738 8.772701 8.418673 9.386745 30 C 4.984025 7.641835 7.563682 7.035003 8.002546 31 C 8.197059 10.736582 11.212571 10.596770 11.574232 32 H 7.352428 6.861613 5.487230 4.584157 3.633283 33 H 7.406471 7.252832 2.737582 4.923438 4.573419 34 H 3.017617 2.587232 4.482404 2.439866 2.839498 35 H 6.319279 2.661154 4.490200 6.026307 6.368585 36 H 3.733832 5.619455 3.028735 3.327183 4.060482 37 H 2.444679 6.689697 8.095904 5.282433 6.154316 38 H 4.431512 8.051096 9.368420 7.234359 8.165411 39 H 6.775448 9.895329 11.082025 9.497842 10.454988 40 H 7.123141 9.273478 8.913081 9.030838 9.981009 41 H 4.918536 7.250995 6.642402 6.581310 7.521472 42 H 5.267476 6.497750 2.223918 3.351864 3.512631 43 H 4.666309 6.967001 3.798553 2.601281 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197790 6.630624 6.149569 0.000000 10 N 15.698818 14.237262 13.665009 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431814 12 C 1.321305 2.197955 1.339576 7.200837 14.602656 13 C 3.608948 2.433211 1.453655 4.892254 12.323706 14 C 4.483189 2.890337 2.442518 3.774900 11.368315 15 C 4.964556 3.795853 3.315032 3.604269 10.971828 16 C 5.587174 4.289731 4.231780 4.024584 11.128632 17 C 6.168127 5.235844 5.155987 4.838939 11.391349 18 C 6.431869 5.899137 5.522096 5.126792 11.275019 19 C 5.688335 5.399733 4.754696 5.073148 11.463758 20 C 4.802529 4.315972 3.553867 4.522291 11.463126 21 C 5.792965 4.353256 3.768779 2.409295 9.945578 22 C 7.090659 5.402205 5.044668 1.299105 8.870257 23 C 9.187262 7.247411 7.169116 2.303202 7.766191 24 C 9.310066 7.570346 7.251761 1.377653 6.860294 25 C 10.641120 8.983553 8.579173 2.458622 5.385850 26 C 11.817303 10.044952 9.752068 3.743089 4.826389 27 C 13.052226 11.344987 10.983858 4.878467 3.505831 28 C 13.232856 11.694426 11.182829 5.072183 2.591206 29 C 12.202505 10.805754 10.184524 4.219951 3.506280 30 C 10.875391 9.433790 8.845821 2.835799 4.827455 31 C 14.591871 13.099000 12.550742 6.472170 1.157525 32 H 2.150521 2.099984 3.132929 8.589194 16.196249 33 H 2.149191 3.226975 2.128950 7.345688 14.520842 34 H 5.902454 4.280871 4.497684 4.101682 11.203272 35 H 7.463910 6.980630 6.605411 5.586054 11.055778 36 H 6.046469 4.896413 4.044287 2.566759 9.704604 37 H 10.040479 8.017377 8.055470 3.346273 7.734409 38 H 11.857228 9.960720 9.809705 4.102906 5.626906 39 H 13.960138 12.182617 11.890704 5.843229 3.488311 40 H 12.521689 11.278939 10.552407 4.848549 3.489127 41 H 10.100613 8.806549 8.111310 2.457409 5.644116 42 H 3.934462 3.309119 2.068724 4.954281 12.123433 43 H 4.151327 2.778072 2.083241 5.079181 12.380166 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070877 3.611973 1.516218 0.000000 15 C 4.720408 4.144175 2.695960 1.568029 0.000000 16 C 5.116114 5.057261 3.898162 2.589647 1.478376 17 C 5.834088 5.739303 4.984112 3.819860 2.449499 18 C 6.396794 5.871439 5.300929 4.368287 2.816579 19 C 5.874134 4.961419 4.502990 3.884631 2.437680 20 C 4.942289 3.921694 3.176061 2.672464 1.468741 21 C 5.500246 4.800074 2.594257 1.467357 1.580396 22 C 6.622995 6.176976 3.871094 2.617110 2.687369 23 C 8.502924 8.397721 6.064538 4.789384 4.902355 24 C 8.808754 8.382770 6.024629 4.833282 4.740771 25 C 10.211153 9.655179 7.301407 6.185112 5.972662 26 C 11.292215 10.882417 8.499440 7.339253 7.181325 27 C 12.584873 12.072708 9.697357 8.585148 8.354895 28 C 12.902895 12.175623 9.859321 8.844170 8.507563 29 C 11.977556 11.100231 8.855146 7.920849 7.522625 30 C 10.613630 9.797183 7.528486 6.552867 6.197495 31 C 14.299352 13.510932 11.215777 10.236603 9.862950 32 H 1.080589 3.137197 4.464567 4.892094 5.500277 33 H 3.150964 1.079889 2.879938 4.054626 4.431481 34 H 5.195461 5.483862 4.174847 2.766726 2.218490 35 H 7.452636 6.918506 6.345356 5.378026 3.813726 36 H 5.973169 4.902595 2.750845 2.174911 2.208852 37 H 9.268206 9.315227 7.001957 5.728534 5.882087 38 H 11.217595 11.003682 8.618668 7.404147 7.349968 39 H 13.432577 13.013952 10.621400 9.482137 9.287113 40 H 12.407872 11.373676 9.223782 8.393310 7.924253 41 H 9.942430 8.981329 6.797556 5.919198 5.502551 42 H 4.148715 2.668300 1.085132 2.174787 2.907817 43 H 3.892975 3.180756 1.092709 2.117050 3.557992 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411875 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743038 4.083673 3.662322 2.647692 22 C 3.118498 4.179499 4.711680 4.634071 3.879970 23 C 4.785098 5.670689 6.420046 6.697616 6.157698 24 C 4.861925 5.630218 6.080717 6.236828 5.774341 25 C 6.107133 6.701650 6.966619 7.141378 6.828162 26 C 7.154768 7.721310 8.096234 8.395755 8.118040 27 C 8.359747 8.825021 9.067425 9.361505 9.174360 28 C 8.657912 9.038322 9.058842 9.245241 9.130357 29 C 7.822421 8.191516 8.070628 8.128167 8.011257 30 C 6.521042 6.991204 6.966821 7.000812 6.782279 31 C 10.017375 10.326088 10.263283 10.451500 10.405917 32 H 5.663521 6.312474 7.000437 6.629559 5.798398 33 H 5.513525 6.102873 5.985973 4.898886 3.914071 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477832 4.397215 4.403815 3.725951 2.718604 37 H 5.620954 6.456388 7.292882 7.671620 7.171155 38 H 7.189814 7.816925 8.373346 8.753883 8.426066 39 H 9.206804 9.664252 9.977366 10.338788 10.161083 40 H 8.326535 8.617563 8.320039 8.282486 8.231962 41 H 5.995564 6.455161 6.287886 6.172283 5.937216 42 H 4.304684 5.236433 5.258282 4.251747 2.951547 43 H 4.680523 5.870300 6.284343 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615456 2.219634 1.365238 0.000000 25 C 4.864293 3.588323 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269107 2.794645 29 C 6.478542 5.512641 4.953626 3.762260 2.420059 30 C 5.120045 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331458 7.342474 9.050904 9.478808 10.911659 33 H 5.010647 6.458453 8.786976 8.609230 9.786002 34 H 2.952327 3.073056 4.321932 4.696873 6.031560 35 H 4.930410 5.374493 6.848301 6.425998 7.132704 36 H 1.084756 2.125580 4.475312 3.907886 4.939801 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064266 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457906 3.726151 4.039144 2.673909 2.143539 42 H 2.759941 4.148496 6.475200 6.207034 7.351447 43 H 3.058116 4.073786 6.035792 6.087848 7.361710 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717609 32 H 11.926118 13.247653 13.643676 12.776298 11.401881 33 H 11.074099 12.194446 12.175025 11.023308 9.775563 34 H 6.936844 8.213822 8.682470 7.986655 6.666532 35 H 8.197688 9.056109 8.980424 8.024385 7.046559 36 H 6.270714 7.329770 7.304836 6.205638 4.916477 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631948 9.740301 9.747643 8.640818 7.374784 43 H 8.487840 9.693717 9.917513 8.980631 7.666729 31 32 33 34 35 31 C 0.000000 32 H 15.054343 0.000000 33 H 13.461815 4.166409 0.000000 34 H 10.072754 5.610051 6.085709 0.000000 35 H 10.099210 8.022415 6.978584 4.187793 0.000000 36 H 8.618906 6.900816 4.882185 3.961369 5.185157 37 H 6.628382 9.737053 9.759605 5.032186 7.665984 38 H 4.579107 11.772853 11.295699 6.812272 8.525480 39 H 2.673611 14.052485 13.176716 8.981276 9.940980 40 H 2.673770 13.255153 11.196336 8.609980 8.218334 41 H 4.593538 10.782905 8.885320 6.287660 6.417517 42 H 11.050183 5.198669 2.576495 4.789661 6.249067 43 H 11.272965 4.796780 3.545914 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634078 2.243046 0.000000 39 H 8.333347 4.693583 2.450806 0.000000 40 H 6.514237 6.336645 4.950920 4.297964 0.000000 41 H 4.097759 4.789958 4.289936 4.949507 2.475359 42 H 2.495237 7.476680 8.882303 10.717232 8.887316 43 H 3.194525 6.906372 8.551606 10.578294 9.394829 41 42 43 41 H 0.000000 42 H 6.536289 0.000000 43 H 7.010370 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202183 0.0637650 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4145967276 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3216. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3308 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2809. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2225 2132. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001040 0.000000147 -0.000000516 2 9 0.000000638 0.000001928 -0.000000481 3 9 0.000001344 -0.000000112 0.000000644 4 8 -0.000000461 -0.000000057 -0.000000182 5 1 -0.000000389 0.000000104 -0.000000221 6 7 0.000000851 -0.000000153 0.000000632 7 7 0.000000066 -0.000000295 0.000000000 8 7 0.000000424 -0.000000315 0.000000410 9 7 -0.000000114 -0.000000298 -0.000000073 10 7 -0.000000675 -0.000000525 0.000000028 11 6 0.000000401 0.000000135 0.000000138 12 6 0.000000903 -0.000000375 0.000000364 13 6 0.000000308 -0.000000683 0.000000416 14 6 0.000000031 -0.000000224 0.000000049 15 6 0.000000536 0.000000326 0.000000096 16 6 0.000000272 0.000000913 -0.000000242 17 6 0.000000748 0.000001317 -0.000000139 18 6 0.000001347 0.000001323 0.000000104 19 6 0.000001546 0.000000633 0.000000431 20 6 0.000001056 0.000000433 0.000000428 21 6 0.000000029 -0.000000191 0.000000231 22 6 -0.000000275 -0.000000111 -0.000000092 23 6 -0.000001258 0.000000062 -0.000000596 24 6 -0.000000736 -0.000000175 -0.000000250 25 6 -0.000000727 -0.000000237 -0.000000242 26 6 -0.000001161 -0.000000136 -0.000000476 27 6 -0.000001141 -0.000000147 -0.000000445 28 6 -0.000000701 -0.000000377 -0.000000094 29 6 -0.000000261 -0.000000547 0.000000146 30 6 -0.000000279 -0.000000382 0.000000059 31 6 -0.000000593 -0.000000620 -0.000000365 32 1 0.000000205 0.000000317 -0.000000006 33 1 0.000001234 -0.000000657 0.000000876 34 1 -0.000000082 0.000000931 -0.000000431 35 1 0.000001512 0.000001580 0.000000129 36 1 0.000000382 -0.000000567 0.000000382 37 1 -0.000001618 0.000000178 -0.000000816 38 1 -0.000001529 0.000000009 -0.000000743 39 1 -0.000001480 -0.000000144 -0.000000667 40 1 0.000000122 -0.000000662 0.000000311 41 1 0.000000088 -0.000000485 0.000000231 42 1 0.000000602 -0.000000835 0.000000623 43 1 -0.000000126 -0.000001030 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001928 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000042 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 108 152 DE= -1.46D-11 DEPred=-1.72D-12 R= 8.46D+00 Trust test= 8.46D+00 RLast= 2.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00137 0.00240 0.00457 0.00478 0.00964 Eigenvalues --- 0.01189 0.01528 0.01552 0.01629 0.01831 Eigenvalues --- 0.01872 0.01963 0.02015 0.02060 0.02109 Eigenvalues --- 0.02126 0.02168 0.02173 0.02186 0.02217 Eigenvalues --- 0.02224 0.02235 0.02273 0.02332 0.02447 Eigenvalues --- 0.02483 0.02547 0.02587 0.02649 0.02839 Eigenvalues --- 0.03445 0.03715 0.04198 0.05370 0.05625 Eigenvalues --- 0.05777 0.05938 0.06611 0.06697 0.07554 Eigenvalues --- 0.07774 0.08676 0.09190 0.10406 0.12662 Eigenvalues --- 0.13296 0.14524 0.15638 0.15893 0.15959 Eigenvalues --- 0.15999 0.16008 0.16022 0.16042 0.16118 Eigenvalues --- 0.16640 0.17809 0.20000 0.20453 0.21413 Eigenvalues --- 0.22024 0.22446 0.22911 0.23116 0.24005 Eigenvalues --- 0.24108 0.24337 0.24505 0.24632 0.24995 Eigenvalues --- 0.25229 0.25900 0.26222 0.27472 0.28473 Eigenvalues --- 0.29454 0.29793 0.31057 0.31938 0.32394 Eigenvalues --- 0.33164 0.33922 0.34476 0.35048 0.35152 Eigenvalues --- 0.35342 0.35381 0.35423 0.35478 0.35542 Eigenvalues --- 0.35610 0.35698 0.35856 0.35979 0.36017 Eigenvalues --- 0.36072 0.36205 0.36689 0.40793 0.42380 Eigenvalues --- 0.42757 0.43858 0.44539 0.46054 0.46607 Eigenvalues --- 0.46899 0.48145 0.48367 0.49352 0.49899 Eigenvalues --- 0.51259 0.51581 0.52413 0.52794 0.53882 Eigenvalues --- 0.54927 0.56494 0.57171 0.59401 0.60733 Eigenvalues --- 0.64956 0.67542 1.39487 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-4.25049995D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.37251174D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004980 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 0.00000 0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 -0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49690 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 -0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96315 0.00000 0.00000 -0.00000 -0.00000 2.96314 R22 2.77290 0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98652 0.00000 0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 -0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 -0.00000 0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 0.00000 0.00000 0.00000 0.00000 2.05727 R31 2.51989 -0.00000 0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64456 -0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 -0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 -0.00000 0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 -0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79617 -0.00000 0.00000 -0.00000 -0.00000 1.79617 A5 1.90787 -0.00000 0.00000 0.00000 0.00000 1.90787 A6 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99788 0.00000 0.00000 0.00000 0.00000 1.99788 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93104 0.00000 0.00000 -0.00000 -0.00000 1.93104 A16 1.88966 0.00000 0.00000 -0.00000 -0.00000 1.88966 A17 1.90191 -0.00000 0.00000 0.00000 0.00000 1.90191 A18 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A19 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A20 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A21 1.97114 0.00000 0.00000 -0.00000 -0.00000 1.97114 A22 2.00502 0.00000 0.00000 -0.00000 -0.00000 2.00502 A23 2.00656 0.00000 0.00000 -0.00000 -0.00000 2.00656 A24 2.12703 -0.00000 0.00000 0.00000 0.00000 2.12703 A25 2.10828 -0.00000 0.00000 0.00000 0.00000 2.10828 A26 2.03169 0.00000 0.00000 0.00000 0.00000 2.03169 A27 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94695 0.00000 0.00000 -0.00000 -0.00000 1.94695 A29 2.08076 0.00000 0.00000 0.00000 0.00000 2.08076 A30 2.10293 -0.00000 0.00000 -0.00000 -0.00000 2.10293 A31 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A32 2.08294 -0.00000 0.00000 0.00000 0.00000 2.08294 A33 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10749 0.00000 0.00000 0.00000 0.00000 2.10749 A35 2.07241 0.00000 0.00000 -0.00000 -0.00000 2.07240 A36 2.08697 -0.00000 0.00000 0.00000 0.00000 2.08697 A37 2.03479 -0.00000 0.00000 -0.00000 -0.00000 2.03479 A38 2.06154 0.00000 0.00000 0.00000 0.00000 2.06154 A39 2.17201 0.00000 0.00000 0.00000 0.00000 2.17201 A40 2.12803 0.00000 0.00000 0.00000 0.00000 2.12804 A41 2.05346 0.00000 0.00000 0.00000 0.00000 2.05346 A42 2.11350 0.00000 0.00000 0.00000 0.00000 2.11350 A43 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A44 2.18929 0.00000 0.00000 0.00000 0.00000 2.18930 A45 2.02629 -0.00000 0.00000 -0.00000 -0.00000 2.02629 A46 2.14644 -0.00000 0.00000 0.00000 0.00000 2.14644 A47 1.92981 -0.00000 0.00000 0.00000 0.00000 1.92981 A48 1.94080 -0.00000 0.00000 -0.00000 -0.00000 1.94080 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19489 0.00000 0.00000 0.00000 0.00000 2.19489 A51 2.09906 -0.00000 0.00000 -0.00000 -0.00000 2.09906 A52 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A53 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A54 2.24915 0.00000 0.00000 0.00000 0.00000 2.24915 A55 1.99344 -0.00000 0.00000 0.00000 0.00000 1.99345 A56 2.07772 -0.00000 0.00000 0.00000 0.00000 2.07772 A57 2.21202 0.00000 0.00000 -0.00000 -0.00000 2.21202 A58 2.12018 0.00000 0.00000 -0.00000 -0.00000 2.12018 A59 2.08866 -0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07434 -0.00000 0.00000 0.00000 0.00000 2.07434 A61 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A62 2.10157 0.00000 0.00000 -0.00000 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D41 2.45032 0.00000 0.00000 -0.00000 -0.00000 2.45032 D42 -0.07523 0.00000 0.00000 -0.00000 -0.00000 -0.07523 D43 0.10053 -0.00000 0.00000 0.00000 0.00000 0.10053 D44 2.67384 -0.00000 0.00000 -0.00000 -0.00000 2.67384 D45 -2.36174 -0.00000 0.00000 0.00000 0.00000 -2.36174 D46 0.21157 -0.00000 0.00000 0.00000 0.00000 0.21157 D47 -2.85263 -0.00000 0.00000 -0.00001 -0.00001 -2.85264 D48 0.30341 -0.00000 0.00000 -0.00001 -0.00001 0.30340 D49 -0.25728 -0.00000 0.00000 -0.00001 -0.00001 -0.25729 D50 2.89876 -0.00000 0.00000 -0.00001 -0.00001 2.89875 D51 2.32186 -0.00000 0.00000 -0.00001 -0.00001 2.32184 D52 -0.80530 -0.00000 0.00000 -0.00001 -0.00001 -0.80530 D53 0.03046 0.00000 0.00000 0.00001 0.00001 0.03047 D54 3.04216 0.00000 0.00000 0.00001 0.00001 3.04217 D55 -2.52106 0.00000 0.00000 0.00001 0.00001 -2.52105 D56 0.49064 0.00000 0.00000 0.00001 0.00001 0.49065 D57 1.19109 0.00000 0.00000 0.00001 0.00001 1.19110 D58 -2.08039 0.00000 0.00000 0.00001 0.00001 -2.08039 D59 -0.21496 -0.00000 0.00000 0.00000 0.00000 -0.21495 D60 -2.56676 -0.00000 0.00000 0.00000 0.00000 -2.56676 D61 2.31334 -0.00000 0.00000 -0.00000 -0.00000 2.31334 D62 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D63 3.13312 0.00000 0.00000 0.00000 0.00000 3.13312 D64 -0.20402 0.00000 0.00000 0.00000 0.00000 -0.20402 D65 -0.02306 -0.00000 0.00000 -0.00000 -0.00000 -0.02306 D66 2.92299 -0.00000 0.00000 0.00000 0.00000 2.92299 D67 -2.84909 0.00000 0.00000 0.00000 0.00000 -2.84908 D68 0.46852 0.00000 0.00000 0.00001 0.00001 0.46852 D69 0.48412 0.00000 0.00000 0.00000 0.00000 0.48412 D70 -2.48146 0.00000 0.00000 0.00000 0.00000 -2.48146 D71 -0.25695 -0.00000 0.00000 -0.00000 -0.00000 -0.25695 D72 2.69625 -0.00000 0.00000 -0.00000 -0.00000 2.69625 D73 2.76717 0.00000 0.00000 -0.00001 -0.00001 2.76716 D74 -0.24004 0.00000 0.00000 -0.00000 -0.00000 -0.24004 D75 -0.09101 -0.00000 0.00000 -0.00004 -0.00004 -0.09105 D76 3.02347 -0.00000 0.00000 -0.00003 -0.00003 3.02344 D77 1.24800 -0.00000 0.00000 -0.00004 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-3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D98 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14123 -0.00000 0.00000 -0.00001 -0.00001 3.14122 D100 -0.00025 -0.00000 0.00000 -0.00001 -0.00001 -0.00025 D101 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D103 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D104 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D105 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 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 0.000280 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-4.392404D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733189 5.276136 7.319184 2 9 0 -1.124129 7.878267 3.771786 3 9 0 3.834232 9.718503 3.961273 4 8 0 3.139175 5.677385 4.877628 5 1 0 3.376287 5.429703 3.957929 6 7 0 5.318392 7.406723 0.969503 7 7 0 4.494924 6.002092 2.518949 8 7 0 4.996986 7.113147 3.110086 9 7 0 2.017024 7.547525 8.471831 10 7 0 -0.448293 9.374267 15.437641 11 6 0 4.708000 6.228370 1.237047 12 6 0 5.478158 7.936527 2.169349 13 6 0 4.934103 7.260031 4.554933 14 6 0 3.530494 6.987244 5.059302 15 6 0 2.380839 8.044483 4.920561 16 6 0 1.044648 7.520205 4.566550 17 6 0 0.090935 8.347726 4.105434 18 6 0 0.283520 9.778248 4.193630 19 6 0 1.558979 10.217525 4.182516 20 6 0 2.589612 9.395833 4.384397 21 6 0 3.039686 7.615088 6.291396 22 6 0 2.290597 6.927858 7.363298 23 6 0 1.090167 5.482080 8.895644 24 6 0 1.333280 6.743651 9.357387 25 6 0 0.942629 7.293548 10.668646 26 6 0 0.246513 6.522492 11.606368 27 6 0 -0.113350 7.052197 12.832519 28 6 0 0.221031 8.374219 13.142809 29 6 0 0.916160 9.154766 12.215207 30 6 0 1.270895 8.614301 10.991164 31 6 0 -0.149398 8.927589 14.412455 32 1 0 4.413055 5.519289 0.476860 33 1 0 5.925064 8.892371 2.399126 34 1 0 0.837728 6.466638 4.694929 35 1 0 -0.579345 10.398484 4.430169 36 1 0 3.646754 8.420256 6.691233 37 1 0 0.580631 4.667220 9.387344 38 1 0 -0.020476 5.496277 11.382985 39 1 0 -0.652409 6.446782 13.551774 40 1 0 1.175146 10.179310 12.455973 41 1 0 1.809282 9.212541 10.267222 42 1 0 5.278835 8.256609 4.810871 43 1 0 5.595449 6.522492 5.016093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245892 0.000000 3 F 5.951854 5.292232 0.000000 4 O 2.845873 4.923670 4.201600 0.000000 5 H 3.744513 5.126778 4.313180 0.981536 0.000000 6 N 7.596810 7.041393 4.061741 4.797190 4.075668 7 N 5.585378 6.055030 4.040857 2.739864 1.910404 8 N 5.634135 6.204135 2.977313 2.938890 2.485858 9 N 2.562883 5.662743 5.325460 4.204158 5.167985 10 N 9.352160 11.780788 12.254205 11.749500 12.726774 11 C 6.837297 6.569687 4.512860 4.002327 3.132815 12 C 6.900961 6.794217 3.014784 4.231942 3.728411 13 C 4.671484 6.139845 2.757939 2.414677 2.476551 14 C 3.356376 4.910920 2.959341 1.379082 1.913827 15 C 3.719757 3.692169 2.415559 2.485975 2.958826 16 C 3.617586 2.337403 3.602867 2.807098 3.190165 17 C 4.739183 1.344653 3.988996 4.125381 4.396606 18 C 5.669184 2.401948 3.558809 5.043778 5.341405 19 C 5.855455 3.583279 2.339818 4.857270 5.126039 20 C 5.130140 4.058346 1.353598 3.791062 4.065822 21 C 2.869491 4.873916 3.238075 2.400695 3.214697 22 C 1.743799 5.046047 4.663076 2.909008 3.875529 23 C 1.714969 6.074433 7.058696 4.514536 5.441517 24 C 2.543188 6.206863 6.650004 4.946355 5.920682 25 C 3.989215 7.223577 7.696143 6.400991 7.377691 26 C 4.705694 8.068300 9.029601 7.372764 8.335963 27 C 6.079553 9.154286 10.069340 8.703409 9.673076 28 C 6.767522 9.480058 9.958058 9.170698 10.148292 29 C 6.299393 8.779726 8.772706 8.418673 9.386743 30 C 4.984025 7.641813 7.563684 7.035004 8.002545 31 C 8.197057 10.736620 11.212585 10.596767 11.574229 32 H 7.352428 6.861612 5.487219 4.584160 3.633285 33 H 7.406479 7.252842 2.737585 4.923442 4.573423 34 H 3.017592 2.587232 4.482401 2.439869 2.839486 35 H 6.319230 2.661156 4.490201 6.026308 6.368580 36 H 3.733838 5.619453 3.028741 3.327182 4.060481 37 H 2.444679 6.689658 8.095902 5.282436 6.154317 38 H 4.431511 8.051229 9.368446 7.234354 8.165407 39 H 6.775447 9.895446 11.082049 9.497837 10.454984 40 H 7.123140 9.273433 8.913080 9.030839 9.981008 41 H 4.918537 7.250922 6.642395 6.581312 7.521472 42 H 5.267490 6.497752 2.223921 3.351864 3.512634 43 H 4.666335 6.967004 3.798554 2.601280 2.690461 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197791 6.630623 6.149567 0.000000 10 N 15.698819 14.237260 13.665005 7.611655 0.000000 11 C 1.353763 1.319044 2.091559 7.830941 15.431815 12 C 1.321305 2.197955 1.339577 7.200837 14.602654 13 C 3.608948 2.433212 1.453656 4.892248 12.323697 14 C 4.483190 2.890336 2.442518 3.774899 11.368314 15 C 4.964556 3.795848 3.315031 3.604282 10.971841 16 C 5.587173 4.289725 4.231779 4.024610 11.128659 17 C 6.168132 5.235844 5.155990 4.838963 11.391377 18 C 6.431879 5.899139 5.522100 5.126809 11.275041 19 C 5.688343 5.399732 4.754698 5.073158 11.463772 20 C 4.802530 4.315969 3.553867 4.522302 11.463139 21 C 5.792967 4.353256 3.768780 2.409294 9.945577 22 C 7.090661 5.402206 5.044670 1.299105 8.870256 23 C 9.187265 7.247415 7.169121 2.303203 7.766190 24 C 9.310068 7.570346 7.251761 1.377653 6.860294 25 C 10.641122 8.983553 8.579171 2.458622 5.385850 26 C 11.817306 10.044949 9.752060 3.743090 4.826389 27 C 13.052228 11.344983 10.983850 4.878467 3.505832 28 C 13.232857 11.694424 11.182825 5.072183 2.591206 29 C 12.202506 10.805755 10.184527 4.219951 3.506279 30 C 10.875392 9.433792 8.845825 2.835799 4.827454 31 C 14.591872 13.098998 12.550738 6.472169 1.157526 32 H 2.150522 2.099983 3.132928 8.589195 16.196251 33 H 2.149191 3.226976 2.128950 7.345688 14.520840 34 H 5.902449 4.280862 4.497680 4.101713 11.203305 35 H 7.463922 6.980633 6.605416 5.586066 11.055797 36 H 6.046471 4.896414 4.044289 2.566751 9.704597 37 H 10.040483 8.017383 8.055478 3.346273 7.734408 38 H 11.857231 9.960714 9.809692 4.102906 5.626906 39 H 13.960140 12.182612 11.890692 5.843229 3.488312 40 H 12.521689 11.278941 10.552413 4.848550 3.489126 41 H 10.100614 8.806554 8.111320 2.457410 5.644115 42 H 3.934461 3.309120 2.068723 4.954275 12.123423 43 H 4.151327 2.778075 2.083242 5.079168 12.380150 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481928 2.538633 0.000000 14 C 4.070878 3.611974 1.516218 0.000000 15 C 4.720405 4.144178 2.695961 1.568028 0.000000 16 C 5.116109 5.057262 3.898164 2.589649 1.478377 17 C 5.834090 5.739310 4.984115 3.819862 2.449500 18 C 6.396800 5.871449 5.300932 4.368288 2.816579 19 C 5.874136 4.961427 4.502990 3.884628 2.437678 20 C 4.942287 3.921697 3.176061 2.672462 1.468742 21 C 5.500246 4.800077 2.594260 1.467357 1.580395 22 C 6.622996 6.176979 3.871095 2.617111 2.687370 23 C 8.502927 8.397727 6.064546 4.789388 4.902349 24 C 8.808756 8.382771 6.024627 4.833283 4.740777 25 C 10.211155 9.655179 7.301401 6.185112 5.972673 26 C 11.292218 10.882414 8.499423 7.339251 7.181352 27 C 12.584875 12.072705 9.697340 8.585146 8.354920 28 C 12.902896 12.175622 9.859313 8.844169 8.507576 29 C 11.977556 11.100234 8.855150 7.920851 7.522624 30 C 10.613631 9.797186 7.528493 6.552869 6.197490 31 C 14.299353 13.510930 11.215768 10.236602 9.862962 32 H 1.080589 3.137197 4.464567 4.892094 5.500272 33 H 3.150964 1.079889 2.879938 4.054628 4.431487 34 H 5.195452 5.483860 4.174848 2.766729 2.218490 35 H 7.452643 6.918517 6.345357 5.378024 3.813724 36 H 5.973170 4.902598 2.750848 2.174911 2.208852 37 H 9.268210 9.315234 7.001970 5.728539 5.882075 38 H 11.217598 11.003676 8.618641 7.404144 7.350006 39 H 13.432580 13.013946 10.621376 9.482134 9.287146 40 H 12.407872 11.373681 9.223793 8.393312 7.924242 41 H 9.942430 8.981337 6.797576 5.919202 5.502528 42 H 4.148714 2.668300 1.085132 2.174787 2.907818 43 H 3.892977 3.180755 1.092708 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446120 0.000000 19 C 2.772643 2.378496 1.349031 0.000000 20 C 2.436816 2.723919 2.345356 1.333469 0.000000 21 C 2.638991 3.743036 4.083667 3.662314 2.647690 22 C 3.118503 4.179499 4.711675 4.634063 3.879969 23 C 4.785089 5.670670 6.420021 6.697596 6.157690 24 C 4.861941 5.630230 6.080720 6.236828 5.774346 25 C 6.107156 6.701673 6.966634 7.141387 6.828172 26 C 7.154823 7.721379 8.096296 8.395797 8.118070 27 C 8.359799 8.825086 9.067484 9.361546 9.174389 28 C 8.657939 9.038350 9.058863 9.245254 9.130370 29 C 7.822421 8.191504 8.070605 8.128149 8.011251 30 C 6.521035 6.991183 6.966789 7.000786 6.782269 31 C 10.017401 10.326117 10.263305 10.451514 10.405930 32 H 5.663514 6.312474 7.000441 6.629560 5.798395 33 H 5.513531 6.102883 5.985987 4.898899 3.914078 34 H 1.081342 2.108008 3.394880 3.853819 3.427202 35 H 3.307634 2.181820 1.088659 2.160210 3.324108 36 H 3.477834 4.397211 4.403806 3.725942 2.718601 37 H 5.620934 6.456354 7.292843 7.671589 7.171141 38 H 7.189893 7.817028 8.373442 8.753948 8.426110 39 H 9.206873 9.664341 9.977449 10.338846 10.161123 40 H 8.326516 8.617524 8.319985 8.282444 8.231943 41 H 5.995526 6.455095 6.287805 6.172219 5.937183 42 H 4.304686 5.236435 5.258284 4.251746 2.951547 43 H 4.680524 5.870303 6.284345 5.535450 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890046 2.424745 0.000000 24 C 3.615456 2.219635 1.365238 0.000000 25 C 4.864293 3.588324 2.539039 1.474583 0.000000 26 C 6.102828 4.727181 3.023613 2.507566 1.399439 27 C 7.283184 5.975516 4.405985 3.776835 2.419853 28 C 7.447345 6.306965 5.211360 4.269106 2.794644 29 C 6.478542 5.512641 4.953625 3.762260 2.420059 30 C 5.120045 4.128594 3.772887 2.484442 1.398630 31 C 8.822954 7.722895 6.621425 5.702774 4.228324 32 H 6.331458 7.342475 9.050906 9.478810 10.911661 33 H 5.010651 6.458457 8.786982 8.609232 9.786003 34 H 2.952333 3.073068 4.321931 4.696895 6.031590 35 H 4.930400 5.374482 6.848267 6.425995 7.132715 36 H 1.084756 2.125579 4.475315 3.907882 4.939795 37 H 4.931711 3.482992 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724077 2.737087 2.160564 39 H 8.228584 6.869494 5.064264 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457907 3.726152 4.039145 2.673909 2.143539 42 H 2.759944 4.148497 6.475208 6.207032 7.351441 43 H 3.058119 4.073787 6.035805 6.087843 7.361699 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406282 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409046 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452467 1.433680 2.452534 3.717609 32 H 11.926124 13.247659 13.643678 12.776297 11.401880 33 H 11.074095 12.194440 12.175023 11.023313 9.775568 34 H 6.936905 8.213879 8.682503 7.986662 6.666534 35 H 8.197755 9.056174 8.980442 8.024350 7.046514 36 H 6.270702 7.329759 7.304829 6.205638 4.916479 37 H 2.911655 4.247229 5.289109 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631929 9.740282 9.747635 8.640822 7.374791 43 H 8.487805 9.693683 9.917498 8.980637 7.666740 31 32 33 34 35 31 C 0.000000 32 H 15.054345 0.000000 33 H 13.461813 4.166409 0.000000 34 H 10.072786 5.610039 6.085711 0.000000 35 H 10.099229 8.022422 6.978599 4.187793 0.000000 36 H 8.618900 6.900816 4.882189 3.961374 5.185143 37 H 6.628381 9.737055 9.759614 5.032173 7.665933 38 H 4.579106 11.772863 11.295690 6.812357 8.525587 39 H 2.673611 14.052493 13.176708 8.981348 9.941075 40 H 2.673770 13.255150 11.196343 8.609970 8.218261 41 H 4.593537 10.782900 8.885331 6.287635 6.417413 42 H 11.050174 5.198669 2.576494 4.789663 6.249067 43 H 11.272949 4.796782 3.545912 4.768876 7.314007 36 37 38 39 40 36 H 0.000000 37 H 5.545756 0.000000 38 H 6.634061 2.243044 0.000000 39 H 8.333333 4.693582 2.450805 0.000000 40 H 6.514241 6.336644 4.950920 4.297965 0.000000 41 H 4.097770 4.789959 4.289937 4.949507 2.475359 42 H 2.495241 7.476693 8.882275 10.717206 8.887329 43 H 3.194528 6.906393 8.551552 10.578247 9.394850 41 42 43 41 H 0.000000 42 H 6.536311 0.000000 43 H 7.010405 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202180 0.0637650 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4145261720 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000082 0.000053 -0.000036 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1945. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2549 818. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1945. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2609 604. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001068 -0.000000176 -0.000000514 2 9 0.000000580 0.000001844 -0.000000463 3 9 0.000001459 0.000000014 0.000000665 4 8 -0.000000315 0.000000326 -0.000000598 5 1 -0.000000336 -0.000000115 -0.000000021 6 7 0.000001010 0.000000064 0.000000031 7 7 0.000000106 0.000000226 0.000000054 8 7 0.000000596 -0.000000371 0.000000480 9 7 -0.000000529 -0.000000222 -0.000000024 10 7 -0.000000404 -0.000001041 -0.000001016 11 6 0.000000193 -0.000000314 0.000000435 12 6 0.000000779 -0.000000712 0.000000924 13 6 -0.000000144 -0.000000522 0.000000294 14 6 -0.000000464 -0.000000527 0.000000275 15 6 0.000000936 0.000000482 -0.000000032 16 6 0.000000203 0.000001057 -0.000000080 17 6 0.000000840 0.000001343 -0.000000246 18 6 0.000001489 0.000001217 0.000000200 19 6 0.000001277 0.000001061 0.000000300 20 6 0.000000845 0.000000029 0.000000484 21 6 0.000000580 -0.000000410 0.000000156 22 6 -0.000000513 -0.000000089 -0.000000038 23 6 -0.000000829 0.000000232 -0.000000759 24 6 -0.000000802 -0.000000016 -0.000000204 25 6 -0.000000685 -0.000000072 -0.000000273 26 6 -0.000001036 -0.000000056 -0.000000818 27 6 -0.000001205 -0.000000095 -0.000000305 28 6 -0.000000753 -0.000000650 -0.000000217 29 6 -0.000000177 -0.000000314 0.000000143 30 6 -0.000000283 -0.000000869 -0.000000124 31 6 -0.000000948 0.000000147 0.000001121 32 1 0.000000201 0.000000354 -0.000000148 33 1 0.000001231 -0.000000617 0.000000889 34 1 -0.000000093 0.000000900 -0.000000471 35 1 0.000001611 0.000001573 0.000000062 36 1 0.000000380 -0.000000517 0.000000478 37 1 -0.000001522 0.000000107 -0.000000815 38 1 -0.000001568 -0.000000009 -0.000000740 39 1 -0.000001516 -0.000000129 -0.000000635 40 1 0.000000129 -0.000000682 0.000000367 41 1 0.000000140 -0.000000476 0.000000209 42 1 0.000000621 -0.000000853 0.000000652 43 1 -0.000000016 -0.000001118 0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001844 RMS 0.000000692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001074 RMS 0.000000121 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 80 99 108 153 DE= 1.36D-12 DEPred=-4.39D-11 R=-3.11D-02 Trust test=-3.11D-02 RLast= 2.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00088 0.00236 0.00265 0.00468 0.00962 Eigenvalues --- 0.01190 0.01520 0.01554 0.01626 0.01830 Eigenvalues --- 0.01872 0.01964 0.02021 0.02063 0.02110 Eigenvalues --- 0.02126 0.02170 0.02177 0.02186 0.02217 Eigenvalues --- 0.02223 0.02235 0.02260 0.02317 0.02446 Eigenvalues --- 0.02481 0.02546 0.02589 0.02650 0.02838 Eigenvalues --- 0.03415 0.03714 0.04202 0.05343 0.05622 Eigenvalues --- 0.05773 0.05939 0.06608 0.06696 0.07561 Eigenvalues --- 0.07781 0.08679 0.09195 0.10427 0.12656 Eigenvalues --- 0.13293 0.14586 0.15634 0.15894 0.15954 Eigenvalues --- 0.15999 0.16008 0.16024 0.16046 0.16121 Eigenvalues --- 0.16648 0.17808 0.19978 0.20498 0.21436 Eigenvalues --- 0.22024 0.22461 0.22912 0.23128 0.24007 Eigenvalues --- 0.24137 0.24346 0.24503 0.24636 0.24994 Eigenvalues --- 0.25231 0.25904 0.26247 0.27519 0.28514 Eigenvalues --- 0.29504 0.29792 0.31063 0.31936 0.32394 Eigenvalues --- 0.33164 0.33929 0.34472 0.35049 0.35153 Eigenvalues --- 0.35344 0.35380 0.35424 0.35479 0.35543 Eigenvalues --- 0.35611 0.35694 0.35851 0.35986 0.36020 Eigenvalues --- 0.36085 0.36201 0.36718 0.40855 0.42395 Eigenvalues --- 0.42757 0.43946 0.44535 0.46053 0.46587 Eigenvalues --- 0.46899 0.48147 0.48380 0.49347 0.49910 Eigenvalues --- 0.51241 0.51604 0.52417 0.52812 0.53933 Eigenvalues --- 0.54955 0.56488 0.57221 0.59381 0.60687 Eigenvalues --- 0.64950 0.67675 1.39587 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-1.11194904D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.90251 0.09749 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003499 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 -0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R4 2.55793 0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 -0.00000 -0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49690 0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 -0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 -0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 -0.00000 -0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 -0.00000 -0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 0.00000 -0.00000 0.00000 -0.00000 2.05060 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96314 -0.00000 0.00000 0.00000 0.00000 2.96314 R22 2.77290 -0.00000 -0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 0.00000 -0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 0.00000 -0.00000 -0.00000 -0.00000 2.77552 R25 2.98651 0.00000 0.00000 0.00000 0.00000 2.98652 R26 2.54025 -0.00000 -0.00000 0.00000 -0.00000 2.54025 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 0.00000 -0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 -0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 -0.00000 -0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 0.00000 0.00000 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-0.00000 -0.00000 -0.00022 D109 -0.00026 0.00000 -0.00000 0.00000 0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.478866D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733252 5.276109 7.319205 2 9 0 -1.124128 7.878306 3.771839 3 9 0 3.834253 9.718501 3.961289 4 8 0 3.139167 5.677381 4.877616 5 1 0 3.376277 5.429700 3.957917 6 7 0 5.318362 7.406723 0.969485 7 7 0 4.494903 6.002087 2.518932 8 7 0 4.996974 7.113138 3.110069 9 7 0 2.017028 7.547519 8.471827 10 7 0 -0.448358 9.374286 15.437607 11 6 0 4.707967 6.228370 1.237029 12 6 0 5.478141 7.936520 2.169332 13 6 0 4.934105 7.260014 4.554918 14 6 0 3.530499 6.987235 5.059298 15 6 0 2.380853 8.044488 4.920575 16 6 0 1.044654 7.520223 4.566578 17 6 0 0.090944 8.347754 4.105474 18 6 0 0.283543 9.778273 4.193672 19 6 0 1.559005 10.217541 4.182547 20 6 0 2.589632 9.395838 4.384417 21 6 0 3.039711 7.615075 6.291401 22 6 0 2.290621 6.927846 7.363303 23 6 0 1.090220 5.482058 8.895661 24 6 0 1.333299 6.743641 9.357389 25 6 0 0.942630 7.293544 10.668640 26 6 0 0.246531 6.522482 11.606370 27 6 0 -0.113348 7.052193 12.832514 28 6 0 0.220998 8.374228 13.142788 29 6 0 0.916110 9.154781 12.215178 30 6 0 1.270861 8.614310 10.991142 31 6 0 -0.149448 8.927605 14.412427 32 1 0 4.413012 5.519295 0.476840 33 1 0 5.925051 8.892362 2.399110 34 1 0 0.837726 6.466657 4.694958 35 1 0 -0.579315 10.398516 4.430217 36 1 0 3.646791 8.420234 6.691237 37 1 0 0.580702 4.667191 9.387369 38 1 0 -0.020431 5.496257 11.383000 39 1 0 -0.652393 6.446774 13.551776 40 1 0 1.175069 10.179334 12.455931 41 1 0 1.809234 9.212554 10.267194 42 1 0 5.278848 8.256587 4.810860 43 1 0 5.595450 6.522466 5.016067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245937 0.000000 3 F 5.951861 5.292235 0.000000 4 O 2.845870 4.923667 4.201601 0.000000 5 H 3.744513 5.126787 4.313186 0.981536 0.000000 6 N 7.596807 7.041396 4.061747 4.797186 4.075664 7 N 5.585372 6.055038 4.040865 2.739862 1.910400 8 N 5.634127 6.204137 2.977317 2.938888 2.485853 9 N 2.562883 5.662700 5.325450 4.204161 5.167988 10 N 9.352161 11.780695 12.254188 11.749505 12.726778 11 C 6.837295 6.569695 4.512869 4.002324 3.132811 12 C 6.900954 6.794216 3.014786 4.231938 3.728406 13 C 4.671469 6.139844 2.757940 2.414676 2.476547 14 C 3.356372 4.910918 2.959342 1.379081 1.913828 15 C 3.719776 3.692168 2.415558 2.485976 2.958833 16 C 3.617619 2.337402 3.602869 2.807097 3.190176 17 C 4.739223 1.344653 3.988998 4.125379 4.396616 18 C 5.669224 2.401948 3.558809 5.043777 5.341412 19 C 5.855487 3.583281 2.339818 4.857271 5.126047 20 C 5.130159 4.058346 1.353599 3.791062 4.065828 21 C 2.869491 4.873914 3.238074 2.400695 3.214699 22 C 1.743800 5.046038 4.663074 2.909009 3.875532 23 C 1.714968 6.074446 7.058696 4.514534 5.441517 24 C 2.543188 6.206834 6.649997 4.946356 5.920684 25 C 3.989215 7.223524 7.696132 6.400994 7.377693 26 C 4.705695 8.068261 9.029593 7.372766 8.335965 27 C 6.079555 9.154232 10.069329 8.703412 9.673078 28 C 6.767523 9.479978 9.958042 9.170702 10.148295 29 C 6.299394 8.779632 8.772686 8.418677 9.386747 30 C 4.984026 7.641728 7.563667 7.035007 8.002548 31 C 8.197059 10.736533 11.212568 10.596772 11.574233 32 H 7.352429 6.861623 5.487229 4.584157 3.633283 33 H 7.406470 7.252835 2.737581 4.923438 4.573418 34 H 3.017622 2.587232 4.482403 2.439867 2.839499 35 H 6.319277 2.661155 4.490200 6.026308 6.368588 36 H 3.733831 5.619452 3.028738 3.327183 4.060482 37 H 2.444679 6.689685 8.095905 5.282433 6.154316 38 H 4.431512 8.051216 9.368443 7.234355 8.165409 39 H 6.775448 9.895402 11.082041 9.497839 10.454987 40 H 7.123141 9.273322 8.913056 9.030843 9.981011 41 H 4.918537 7.250826 6.642373 6.581316 7.521475 42 H 5.267475 6.497750 2.223920 3.351864 3.512631 43 H 4.666307 6.967003 3.798554 2.601281 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197790 6.630625 6.149570 0.000000 10 N 15.698819 14.237265 13.665015 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830940 15.431815 12 C 1.321305 2.197955 1.339576 7.200838 14.602660 13 C 3.608948 2.433212 1.453655 4.892256 12.323716 14 C 4.483190 2.890337 2.442517 3.774900 11.368317 15 C 4.964556 3.795853 3.315032 3.604266 10.971817 16 C 5.587176 4.289733 4.231781 4.024577 11.128607 17 C 6.168133 5.235850 5.155991 4.838927 11.391306 18 C 6.431876 5.899144 5.522099 5.126777 11.274971 19 C 5.688341 5.399737 4.754699 5.073138 11.463724 20 C 4.802530 4.315974 3.553868 4.522287 11.463109 21 C 5.792966 4.353256 3.768779 2.409295 9.945579 22 C 7.090659 5.402205 5.044669 1.299105 8.870257 23 C 9.187262 7.247411 7.169116 2.303202 7.766191 24 C 9.310067 7.570346 7.251762 1.377653 6.860295 25 C 10.641120 8.983554 8.579175 2.458622 5.385850 26 C 11.817304 10.044949 9.752062 3.743090 4.826389 27 C 13.052227 11.344985 10.983854 4.878467 3.505831 28 C 13.232857 11.694428 11.182833 5.072184 2.591206 29 C 12.202506 10.805759 10.184536 4.219951 3.506280 30 C 10.875392 9.433796 8.845832 2.835799 4.827455 31 C 14.591872 13.099003 12.550747 6.472170 1.157525 32 H 2.150521 2.099984 3.132929 8.589194 16.196247 33 H 2.149191 3.226975 2.128950 7.345689 14.520847 34 H 5.902455 4.280872 4.497684 4.101678 11.203251 35 H 7.463919 6.980637 6.605415 5.586035 11.055715 36 H 6.046470 4.896413 4.044287 2.566761 9.704610 37 H 10.040479 8.017378 8.055471 3.346273 7.734409 38 H 11.857229 9.960713 9.809691 4.102906 5.626905 39 H 13.960138 12.182613 11.890695 5.843229 3.488311 40 H 12.521689 11.278947 10.552424 4.848549 3.489127 41 H 10.100614 8.806559 8.111330 2.457409 5.644116 42 H 3.934462 3.309120 2.068724 4.954284 12.123444 43 H 4.151327 2.778072 2.083241 5.079185 12.380185 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070878 3.611973 1.516218 0.000000 15 C 4.720409 4.144175 2.695960 1.568028 0.000000 16 C 5.116116 5.057262 3.898163 2.589647 1.478376 17 C 5.834096 5.739308 4.984114 3.819860 2.449499 18 C 6.396802 5.871444 5.300930 4.368287 2.816578 19 C 5.874140 4.961423 4.502991 3.884631 2.437679 20 C 4.942291 3.921695 3.176061 2.672464 1.468741 21 C 5.500246 4.800075 2.594257 1.467357 1.580396 22 C 6.622995 6.176977 3.871094 2.617111 2.687369 23 C 8.502924 8.397721 6.064538 4.789384 4.902355 24 C 8.808754 8.382770 6.024631 4.833283 4.740769 25 C 10.211153 9.655180 7.301410 6.185112 5.972658 26 C 11.292217 10.882413 8.499428 7.339251 7.181343 27 C 12.584874 12.072706 9.697348 8.585147 8.354907 28 C 12.902895 12.175626 9.859329 8.844172 8.507555 29 C 11.977555 11.100239 8.855169 7.920853 7.522596 30 C 10.613630 9.797190 7.528509 6.552871 6.197464 31 C 14.299352 13.510935 11.215786 10.236605 9.862939 32 H 1.080589 3.137197 4.464567 4.892095 5.500277 33 H 3.150964 1.079889 2.879938 4.054625 4.431480 34 H 5.195462 5.483861 4.174847 2.766726 2.218490 35 H 7.452645 6.918511 6.345356 5.378025 3.813725 36 H 5.973169 4.902596 2.750845 2.174911 2.208852 37 H 9.268206 9.315228 7.001959 5.728535 5.882085 38 H 11.217596 11.003674 8.618640 7.404143 7.350005 39 H 13.432578 13.013947 10.621382 9.482135 9.287136 40 H 12.407871 11.373687 9.223816 8.393315 7.924208 41 H 9.942429 8.981342 6.797597 5.919205 5.502496 42 H 4.148715 2.668301 1.085132 2.174787 2.907816 43 H 3.892974 3.180756 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411875 1.446119 0.000000 19 C 2.772645 2.378497 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743037 4.083670 3.662320 2.647693 22 C 3.118496 4.179494 4.711673 4.634066 3.879969 23 C 4.785096 5.670684 6.420039 6.697612 6.157697 24 C 4.861920 5.630208 6.080704 6.236820 5.774338 25 C 6.107123 6.701632 6.966598 7.141364 6.828156 26 C 7.154799 7.721351 8.096273 8.395785 8.118060 27 C 8.359768 8.825046 9.067449 9.361524 9.174373 28 C 8.657893 9.038288 9.058804 9.245214 9.130344 29 C 7.822364 8.191428 8.070530 8.128096 8.011218 30 C 6.520983 6.991114 6.966722 7.000739 6.782239 31 C 10.017352 10.326049 10.263239 10.451469 10.405902 32 H 5.663524 6.312483 7.000447 6.629565 5.798401 33 H 5.513525 6.102875 5.985976 4.898888 3.914071 34 H 1.081343 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181819 1.088659 2.160209 3.324107 36 H 3.477832 4.397212 4.403810 3.725948 2.718604 37 H 5.620949 6.456378 7.292871 7.671612 7.171153 38 H 7.189885 7.817021 8.373440 8.753951 8.426110 39 H 9.206847 9.664310 9.977423 10.338831 10.161111 40 H 8.326450 8.617433 8.319892 8.282376 8.231902 41 H 5.995464 6.455013 6.287722 6.172159 5.937145 42 H 4.304684 5.236433 5.258282 4.251746 2.951546 43 H 4.680524 5.870302 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615456 2.219634 1.365238 0.000000 25 C 4.864293 3.588323 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975517 4.405987 3.776835 2.419854 28 C 7.447346 6.306965 5.211362 4.269107 2.794645 29 C 6.478542 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331459 7.342475 9.050904 9.478809 10.911659 33 H 5.010647 6.458454 8.786976 8.609230 9.786004 34 H 2.952327 3.073055 4.321932 4.696869 6.031552 35 H 4.930405 5.374484 6.848291 6.425981 7.132677 36 H 1.084756 2.125581 4.475312 3.907887 4.939803 37 H 4.931710 3.482991 1.079534 2.208833 2.944551 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228584 6.869494 5.064266 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457908 3.726152 4.039144 2.673909 2.143539 42 H 2.759941 4.148496 6.475200 6.207036 7.351450 43 H 3.058116 4.073788 6.035793 6.087851 7.361717 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421107 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384276 0.000000 31 C 3.716904 2.452468 1.433680 2.452534 3.717610 32 H 11.926122 13.247656 13.643675 12.776293 11.401876 33 H 11.074094 12.194442 12.175028 11.023319 9.775573 34 H 6.936876 8.213843 8.682455 7.986606 6.666480 35 H 8.197733 9.056136 8.980375 8.024262 7.046437 36 H 6.270707 7.329766 7.304840 6.205651 4.916492 37 H 2.911656 4.247231 5.289110 5.314835 4.316035 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631934 9.740292 9.747652 8.640843 7.374810 43 H 8.487816 9.693701 9.917528 8.980674 7.666773 31 32 33 34 35 31 C 0.000000 32 H 15.054342 0.000000 33 H 13.461819 4.166409 0.000000 34 H 10.072735 5.610052 6.085708 0.000000 35 H 10.099152 8.022426 6.978587 4.187793 0.000000 36 H 8.618911 6.900817 4.882185 3.961369 5.185150 37 H 6.628383 9.737053 9.759606 5.032183 7.665969 38 H 4.579107 11.772861 11.295688 6.812343 8.525590 39 H 2.673611 14.052491 13.176708 8.981318 9.941048 40 H 2.673770 13.255145 11.196352 8.609906 8.218150 41 H 4.593537 10.782896 8.885338 6.287575 6.417318 42 H 11.050193 5.198670 2.576495 4.789661 6.249065 43 H 11.272982 4.796779 3.545914 4.768875 7.314007 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634063 2.243046 0.000000 39 H 8.333338 4.693583 2.450805 0.000000 40 H 6.514257 6.336645 4.950920 4.297964 0.000000 41 H 4.097787 4.789959 4.289936 4.949507 2.475359 42 H 2.495237 7.476682 8.882274 10.717213 8.887355 43 H 3.194525 6.906375 8.551553 10.578261 9.394894 41 42 43 41 H 0.000000 42 H 6.536335 0.000000 43 H 7.010445 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202188 0.0637652 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4150428337 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000014 -0.000000 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 6. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3426 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 6. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2333 1819. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001050 0.000000214 -0.000000515 2 9 0.000000477 0.000001892 -0.000000547 3 9 0.000001478 -0.000000047 0.000000607 4 8 -0.000000419 0.000000114 -0.000000150 5 1 -0.000000387 0.000000034 -0.000000297 6 7 0.000000935 -0.000000147 0.000000614 7 7 -0.000000003 -0.000000188 0.000000095 8 7 0.000000468 -0.000000375 0.000000350 9 7 -0.000000057 -0.000000257 -0.000000047 10 7 -0.000000674 -0.000000444 0.000000238 11 6 0.000000407 0.000000104 0.000000112 12 6 0.000000865 -0.000000357 0.000000421 13 6 0.000000176 -0.000000685 0.000000423 14 6 -0.000000040 -0.000000107 0.000000197 15 6 0.000000312 0.000000015 0.000000227 16 6 0.000000454 0.000000940 -0.000000148 17 6 0.000001040 0.000001214 -0.000000110 18 6 0.000001190 0.000001422 0.000000034 19 6 0.000001286 0.000000939 0.000000336 20 6 0.000001262 0.000000042 0.000000638 21 6 0.000000072 -0.000000157 -0.000000052 22 6 -0.000000275 -0.000000132 -0.000000197 23 6 -0.000001248 -0.000000023 -0.000000610 24 6 -0.000000775 -0.000000162 -0.000000252 25 6 -0.000000731 -0.000000234 -0.000000247 26 6 -0.000001292 -0.000000131 -0.000000440 27 6 -0.000001159 -0.000000096 -0.000000440 28 6 -0.000000645 -0.000000355 -0.000000119 29 6 -0.000000240 -0.000000615 0.000000208 30 6 -0.000000206 -0.000000313 0.000000141 31 6 -0.000000579 -0.000000752 -0.000000635 32 1 0.000000210 0.000000306 -0.000000003 33 1 0.000001254 -0.000000678 0.000000868 34 1 -0.000000074 0.000001100 -0.000000449 35 1 0.000001556 0.000001539 0.000000098 36 1 0.000000339 -0.000000604 0.000000404 37 1 -0.000001614 0.000000169 -0.000000795 38 1 -0.000001599 0.000000036 -0.000000779 39 1 -0.000001531 -0.000000125 -0.000000707 40 1 0.000000196 -0.000000698 0.000000333 41 1 0.000000135 -0.000000509 0.000000248 42 1 0.000000604 -0.000000876 0.000000608 43 1 -0.000000118 -0.000001010 0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001892 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 0.000000357 RMS 0.000000096 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 108 154 DE= -2.73D-11 DEPred=-2.48D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00133 0.00172 0.00242 0.00489 0.00960 Eigenvalues --- 0.01191 0.01530 0.01556 0.01632 0.01830 Eigenvalues --- 0.01871 0.01965 0.02018 0.02066 0.02112 Eigenvalues --- 0.02127 0.02170 0.02176 0.02186 0.02217 Eigenvalues --- 0.02224 0.02235 0.02261 0.02316 0.02445 Eigenvalues --- 0.02485 0.02547 0.02588 0.02650 0.02837 Eigenvalues --- 0.03431 0.03764 0.04274 0.05324 0.05620 Eigenvalues --- 0.05801 0.05940 0.06608 0.06700 0.07565 Eigenvalues --- 0.07791 0.08672 0.09197 0.10432 0.12630 Eigenvalues --- 0.13308 0.14592 0.15617 0.15894 0.15952 Eigenvalues --- 0.16000 0.16008 0.16024 0.16045 0.16120 Eigenvalues --- 0.16646 0.17823 0.19941 0.20423 0.21453 Eigenvalues --- 0.22027 0.22486 0.22913 0.23137 0.24007 Eigenvalues --- 0.24121 0.24337 0.24490 0.24637 0.24996 Eigenvalues --- 0.25236 0.25904 0.26237 0.27654 0.28499 Eigenvalues --- 0.29524 0.29794 0.31039 0.31928 0.32388 Eigenvalues --- 0.33164 0.33932 0.34472 0.35050 0.35153 Eigenvalues --- 0.35343 0.35383 0.35424 0.35478 0.35543 Eigenvalues --- 0.35611 0.35690 0.35857 0.35992 0.36022 Eigenvalues --- 0.36081 0.36201 0.36717 0.40864 0.42402 Eigenvalues --- 0.42758 0.43933 0.44540 0.46055 0.46613 Eigenvalues --- 0.46899 0.48146 0.48392 0.49347 0.49940 Eigenvalues --- 0.51201 0.51597 0.52395 0.52820 0.53909 Eigenvalues --- 0.54996 0.56516 0.57173 0.59354 0.60661 Eigenvalues --- 0.64954 0.67676 1.38925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-2.00332865D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31749 0.68251 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003862 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 -0.00000 0.00000 -0.00000 3.29530 R2 3.24082 0.00000 0.00000 -0.00000 0.00000 3.24082 R3 2.54103 0.00000 -0.00000 0.00000 -0.00000 2.54103 R4 2.55793 0.00000 -0.00000 0.00000 0.00000 2.55793 R5 1.85483 0.00000 0.00000 -0.00000 0.00000 1.85483 R6 2.60609 -0.00000 0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 -0.00000 -0.00000 0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 -0.00000 0.00000 -0.00000 2.49691 R9 2.56053 0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 -0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00000 -0.00000 0.00000 2.53143 R12 2.74701 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 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0.00000 -0.00001 -0.00001 0.00023 D91 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D92 -3.14135 -0.00000 -0.00000 -0.00000 -0.00001 -3.14135 D93 -3.14143 0.00000 -0.00000 0.00000 0.00000 -3.14143 D94 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00010 D95 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00022 -0.00000 -0.00000 0.00000 0.00000 -0.00022 D98 3.14149 0.00000 -0.00000 0.00000 -0.00000 3.14149 D99 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D100 -0.00025 -0.00000 -0.00000 0.00000 0.00000 -0.00025 D101 0.00012 0.00000 -0.00000 0.00000 0.00000 0.00012 D102 -3.14128 0.00000 -0.00000 0.00000 0.00000 -3.14128 D103 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D104 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 -0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 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 0.000214 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-6.203978D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733229 5.276122 7.319199 2 9 0 -1.124129 7.878262 3.771795 3 9 0 3.834232 9.718508 3.961285 4 8 0 3.139176 5.677386 4.877625 5 1 0 3.376292 5.429702 3.957928 6 7 0 5.318378 7.406728 0.969497 7 7 0 4.494921 6.002093 2.518946 8 7 0 4.996980 7.113150 3.110081 9 7 0 2.017018 7.547527 8.471827 10 7 0 -0.448307 9.374271 15.437635 11 6 0 4.707991 6.228372 1.237043 12 6 0 5.478146 7.936531 2.169343 13 6 0 4.934101 7.260033 4.554929 14 6 0 3.530495 6.987244 5.059301 15 6 0 2.380839 8.044485 4.920566 16 6 0 1.044649 7.520205 4.566559 17 6 0 0.090935 8.347723 4.105440 18 6 0 0.283518 9.778246 4.193630 19 6 0 1.558977 10.217526 4.182516 20 6 0 2.589610 9.395834 4.384401 21 6 0 3.039692 7.615087 6.291398 22 6 0 2.290605 6.927856 7.363301 23 6 0 1.090202 5.482068 8.895657 24 6 0 1.333288 6.743648 9.357389 25 6 0 0.942628 7.293548 10.668644 26 6 0 0.246484 6.522502 11.606353 27 6 0 -0.113382 7.052209 12.832503 28 6 0 0.221022 8.374223 13.142804 29 6 0 0.916178 9.154760 12.215214 30 6 0 1.270916 8.614293 10.991172 31 6 0 -0.149409 8.927594 14.412449 32 1 0 4.413045 5.519290 0.476857 33 1 0 5.925049 8.892377 2.399118 34 1 0 0.837729 6.466638 4.694943 35 1 0 -0.579348 10.398481 4.430162 36 1 0 3.646762 8.420254 6.691233 37 1 0 0.580687 4.667200 9.387366 38 1 0 -0.020526 5.496295 11.382961 39 1 0 -0.652463 6.446802 13.551749 40 1 0 1.175182 10.179297 12.455987 41 1 0 1.809324 9.212525 10.267239 42 1 0 5.278834 8.256610 4.810867 43 1 0 5.595450 6.522493 5.016086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245923 0.000000 3 F 5.951856 5.292235 0.000000 4 O 2.845872 4.923665 4.201601 0.000000 5 H 3.744514 5.126780 4.313186 0.981536 0.000000 6 N 7.596808 7.041385 4.061750 4.797187 4.075665 7 N 5.585374 6.055027 4.040865 2.739862 1.910401 8 N 5.634130 6.204131 2.977318 2.938889 2.485855 9 N 2.562883 5.662728 5.325450 4.204160 5.167987 10 N 9.352161 11.780772 12.254193 11.749502 12.726776 11 C 6.837295 6.569682 4.512870 4.002324 3.132812 12 C 6.900956 6.794209 3.014789 4.231939 3.728407 13 C 4.671474 6.139842 2.757938 2.414676 2.476548 14 C 3.356373 4.910917 2.959341 1.379081 1.913828 15 C 3.719768 3.692168 2.415558 2.485976 2.958832 16 C 3.617607 2.337402 3.602869 2.807096 3.190172 17 C 4.739211 1.344653 3.988998 4.125378 4.396610 18 C 5.669212 2.401948 3.558809 5.043776 5.341408 19 C 5.855478 3.583281 2.339818 4.857271 5.126045 20 C 5.130152 4.058345 1.353599 3.791062 4.065827 21 C 2.869491 4.873917 3.238070 2.400695 3.214698 22 C 1.743800 5.046047 4.663071 2.909009 3.875531 23 C 1.714968 6.074452 7.058693 4.514535 5.441518 24 C 2.543188 6.206860 6.649996 4.946356 5.920684 25 C 3.989215 7.223565 7.696133 6.400992 7.377692 26 C 4.705695 8.068269 9.029588 7.372766 8.335965 27 C 6.079554 9.154256 10.069326 8.703411 9.673078 28 C 6.767523 9.480043 9.958046 9.170700 10.148294 29 C 6.299394 8.779728 8.772696 8.418673 9.386745 30 C 4.984025 7.641818 7.563675 7.035004 8.002546 31 C 8.197059 10.736605 11.212572 10.596770 11.574231 32 H 7.352428 6.861608 5.487230 4.584157 3.633283 33 H 7.406473 7.252832 2.737585 4.923439 4.573420 34 H 3.017610 2.587232 4.482404 2.439867 2.839495 35 H 6.319266 2.661154 4.490200 6.026308 6.368584 36 H 3.733834 5.619455 3.028733 3.327183 4.060482 37 H 2.444679 6.689690 8.095902 5.282434 6.154317 38 H 4.431512 8.051184 9.368432 7.234357 8.165410 39 H 6.775448 9.895405 11.082035 9.497840 10.454987 40 H 7.123141 9.273445 8.913071 9.030839 9.981009 41 H 4.918536 7.250944 6.642389 6.581311 7.521472 42 H 5.267481 6.497749 2.223917 3.351864 3.512632 43 H 4.666318 6.967001 3.798552 2.601280 2.690456 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197790 6.630623 6.149568 0.000000 10 N 15.698818 14.237261 13.665006 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431814 12 C 1.321305 2.197955 1.339576 7.200836 14.602654 13 C 3.608948 2.433212 1.453655 4.892251 12.323701 14 C 4.483189 2.890336 2.442517 3.774899 11.368314 15 C 4.964555 3.795851 3.315032 3.604274 10.971834 16 C 5.587172 4.289727 4.231779 4.024595 11.128646 17 C 6.168125 5.235841 5.155986 4.838952 11.391366 18 C 6.431869 5.899136 5.522095 5.126803 11.275035 19 C 5.688336 5.399732 4.754696 5.073154 11.463768 20 C 4.802529 4.315971 3.553867 4.522295 11.463131 21 C 5.792965 4.353255 3.768779 2.409295 9.945578 22 C 7.090659 5.402205 5.044668 1.299105 8.870257 23 C 9.187263 7.247412 7.169117 2.303202 7.766191 24 C 9.310067 7.570345 7.251760 1.377653 6.860294 25 C 10.641120 8.983552 8.579172 2.458622 5.385850 26 C 11.817304 10.044950 9.752063 3.743090 4.826389 27 C 13.052226 11.344984 10.983853 4.878467 3.505832 28 C 13.232856 11.694424 11.182826 5.072184 2.591206 29 C 12.202505 10.805754 10.184525 4.219951 3.506280 30 C 10.875391 9.433791 8.845823 2.835799 4.827455 31 C 14.591871 13.098999 12.550739 6.472170 1.157525 32 H 2.150521 2.099984 3.132929 8.589194 16.196250 33 H 2.149191 3.226975 2.128950 7.345687 14.520840 34 H 5.902451 4.280867 4.497682 4.101694 11.203287 35 H 7.463910 6.980629 6.605411 5.586065 11.055797 36 H 6.046470 4.896412 4.044287 2.566756 9.704601 37 H 10.040480 8.017379 8.055472 3.346273 7.734410 38 H 11.857229 9.960716 9.809696 4.102906 5.626906 39 H 13.960138 12.182613 11.890696 5.843229 3.488312 40 H 12.521688 11.278940 10.552410 4.848549 3.489127 41 H 10.100612 8.806551 8.111316 2.457409 5.644116 42 H 3.934462 3.309119 2.068724 4.954278 12.123427 43 H 4.151327 2.778072 2.083241 5.079175 12.380158 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070877 3.611973 1.516218 0.000000 15 C 4.720407 4.144176 2.695960 1.568029 0.000000 16 C 5.116111 5.057260 3.898162 2.589647 1.478376 17 C 5.834086 5.739303 4.984112 3.819860 2.449499 18 C 6.396793 5.871440 5.300929 4.368287 2.816579 19 C 5.874134 4.961420 4.502990 3.884631 2.437680 20 C 4.942289 3.921695 3.176061 2.672463 1.468741 21 C 5.500245 4.800075 2.594257 1.467357 1.580396 22 C 6.622995 6.176977 3.871094 2.617111 2.687370 23 C 8.502925 8.397722 6.064540 4.789385 4.902354 24 C 8.808754 8.382769 6.024627 4.833282 4.740774 25 C 10.211153 9.655178 7.301403 6.185111 5.972668 26 C 11.292216 10.882414 8.499429 7.339251 7.181341 27 C 12.584874 12.072705 9.697346 8.585146 8.354909 28 C 12.902895 12.175622 9.859316 8.844169 8.507569 29 C 11.977555 11.100232 8.855149 7.920850 7.522621 30 C 10.613630 9.797184 7.528490 6.552868 6.197489 31 C 14.299352 13.510930 11.215772 10.236603 9.862955 32 H 1.080589 3.137197 4.464567 4.892094 5.500275 33 H 3.150964 1.079889 2.879938 4.054626 4.431482 34 H 5.195457 5.483860 4.174847 2.766727 2.218490 35 H 7.452635 6.918507 6.345356 5.378026 3.813725 36 H 5.973169 4.902596 2.750845 2.174911 2.208852 37 H 9.268207 9.315229 7.001960 5.728535 5.882084 38 H 11.217596 11.003677 8.618650 7.404145 7.349992 39 H 13.432578 13.013947 10.621385 9.482135 9.287133 40 H 12.407871 11.373678 9.223790 8.393311 7.924242 41 H 9.942428 8.981333 6.797569 5.919200 5.502532 42 H 4.148715 2.668300 1.085132 2.174787 2.907817 43 H 3.892975 3.180756 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378497 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638990 3.743039 4.083673 3.662321 2.647692 22 C 3.118501 4.179501 4.711681 4.634070 3.879970 23 C 4.785098 5.670688 6.420043 6.697613 6.157696 24 C 4.861934 5.630228 6.080724 6.236832 5.774343 25 C 6.107145 6.701665 6.966632 7.141386 6.828167 26 C 7.154801 7.721356 8.096278 8.395785 8.118058 27 C 8.359778 8.825063 9.067467 9.361533 9.174376 28 C 8.657925 9.038339 9.058858 9.245250 9.130362 29 C 7.822416 8.191506 8.070614 8.128155 8.011249 30 C 6.521033 6.991189 6.966801 7.000795 6.782269 31 C 10.017388 10.326106 10.263299 10.451509 10.405922 32 H 5.663517 6.312471 7.000435 6.629558 5.798398 33 H 5.513525 6.102873 5.985975 4.898888 3.914073 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477833 4.397215 4.403814 3.725949 2.718603 37 H 5.620950 6.456381 7.292873 7.671613 7.171151 38 H 7.189864 7.816994 8.373413 8.753929 8.426094 39 H 9.206846 9.664311 9.977423 10.338828 10.161107 40 H 8.326517 8.617534 8.320004 8.282457 8.231945 41 H 5.995534 6.455115 6.287834 6.172241 5.937191 42 H 4.304684 5.236432 5.258282 4.251747 2.951547 43 H 4.680523 5.870300 6.284343 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615456 2.219634 1.365238 0.000000 25 C 4.864293 3.588323 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283184 5.975517 4.405987 3.776835 2.419854 28 C 7.447345 6.306965 5.211362 4.269107 2.794645 29 C 6.478542 5.512641 4.953626 3.762260 2.420059 30 C 5.120045 4.128594 3.772887 2.484441 1.398630 31 C 8.822954 7.722896 6.621426 5.702775 4.228325 32 H 6.331457 7.342474 9.050905 9.478809 10.911660 33 H 5.010648 6.458454 8.786977 8.609229 9.786001 34 H 2.952328 3.073061 4.321934 4.696883 6.031574 35 H 4.930409 5.374493 6.848297 6.426006 7.132719 36 H 1.084756 2.125580 4.475312 3.907884 4.939798 37 H 4.931710 3.482991 1.079534 2.208833 2.944551 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228584 6.869495 5.064266 4.650159 3.401998 40 H 6.932080 6.144225 5.894670 4.629254 3.402385 41 H 4.457907 3.726151 4.039144 2.673909 2.143539 42 H 2.759941 4.148496 6.475201 6.207032 7.351443 43 H 3.058117 4.073786 6.035794 6.087844 7.361704 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717609 32 H 11.926121 13.247656 13.643677 12.776296 11.401879 33 H 11.074095 12.194441 12.175022 11.023310 9.775565 34 H 6.936878 8.213853 8.682485 7.986653 6.666526 35 H 8.197740 9.056159 8.980442 8.024368 7.046535 36 H 6.270706 7.329764 7.304832 6.205639 4.916479 37 H 2.911656 4.247231 5.289110 5.314835 4.316035 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631935 9.740289 9.747638 8.640821 7.374788 43 H 8.487818 9.693696 9.917505 8.980638 7.666738 31 32 33 34 35 31 C 0.000000 32 H 15.054344 0.000000 33 H 13.461812 4.166409 0.000000 34 H 10.072768 5.610046 6.085708 0.000000 35 H 10.099229 8.022413 6.978586 4.187793 0.000000 36 H 8.618903 6.900816 4.882186 3.961370 5.185155 37 H 6.628383 9.737053 9.759607 5.032184 7.665973 38 H 4.579107 11.772859 11.295693 6.812324 8.525558 39 H 2.673611 14.052490 13.176709 8.981318 9.941050 40 H 2.673770 13.255150 11.196339 8.609966 8.218290 41 H 4.593538 10.782900 8.885325 6.287636 6.417454 42 H 11.050177 5.198669 2.576495 4.789661 6.249067 43 H 11.272957 4.796780 3.545914 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634068 2.243046 0.000000 39 H 8.333338 4.693584 2.450806 0.000000 40 H 6.514241 6.336645 4.950920 4.297964 0.000000 41 H 4.097767 4.789959 4.289936 4.949507 2.475359 42 H 2.495238 7.476683 8.882284 10.717215 8.887324 43 H 3.194526 6.906378 8.551571 10.578265 9.394845 41 42 43 41 H 0.000000 42 H 6.536304 0.000000 43 H 7.010395 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202180 0.0637650 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4144621670 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000018 -0.000019 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2290 1632. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2274. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2504 1750. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001002 0.000000046 -0.000000464 2 9 0.000000714 0.000001947 -0.000000447 3 9 0.000001207 -0.000000138 0.000000695 4 8 -0.000000470 0.000000041 -0.000000220 5 1 -0.000000383 0.000000084 -0.000000200 6 7 0.000000920 -0.000000070 0.000000410 7 7 0.000000140 -0.000000027 0.000000067 8 7 0.000000391 -0.000000438 0.000000236 9 7 -0.000000329 -0.000000233 -0.000000033 10 7 -0.000000637 -0.000000628 -0.000000182 11 6 0.000000262 -0.000000053 0.000000272 12 6 0.000000912 -0.000000437 0.000000732 13 6 0.000000259 -0.000000666 0.000000326 14 6 -0.000000048 -0.000000290 0.000000050 15 6 0.000000677 0.000000424 0.000000030 16 6 0.000000310 0.000000920 -0.000000173 17 6 0.000000524 0.000001275 -0.000000220 18 6 0.000001388 0.000001313 0.000000069 19 6 0.000001682 0.000000618 0.000000434 20 6 0.000001089 0.000000460 0.000000393 21 6 0.000000151 -0.000000205 0.000000188 22 6 -0.000000317 -0.000000120 -0.000000066 23 6 -0.000001123 0.000000079 -0.000000584 24 6 -0.000000753 -0.000000167 -0.000000293 25 6 -0.000000706 -0.000000225 -0.000000258 26 6 -0.000001171 -0.000000106 -0.000000536 27 6 -0.000001134 -0.000000142 -0.000000419 28 6 -0.000000704 -0.000000435 -0.000000145 29 6 -0.000000267 -0.000000520 0.000000132 30 6 -0.000000251 -0.000000456 0.000000055 31 6 -0.000000651 -0.000000464 -0.000000076 32 1 0.000000196 0.000000327 -0.000000060 33 1 0.000001256 -0.000000635 0.000000845 34 1 -0.000000098 0.000000876 -0.000000423 35 1 0.000001481 0.000001607 0.000000130 36 1 0.000000385 -0.000000561 0.000000413 37 1 -0.000001574 0.000000171 -0.000000810 38 1 -0.000001539 -0.000000001 -0.000000742 39 1 -0.000001494 -0.000000144 -0.000000665 40 1 0.000000120 -0.000000655 0.000000319 41 1 0.000000092 -0.000000480 0.000000232 42 1 0.000000603 -0.000000872 0.000000632 43 1 -0.000000107 -0.000001023 0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001947 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000046 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 108 155 DE= 3.27D-11 DEPred=-6.20D-11 R=-5.28D-01 Trust test=-5.28D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00078 0.00238 0.00344 0.00467 0.00966 Eigenvalues --- 0.01191 0.01519 0.01551 0.01628 0.01830 Eigenvalues --- 0.01872 0.01964 0.02023 0.02064 0.02110 Eigenvalues --- 0.02126 0.02170 0.02177 0.02187 0.02217 Eigenvalues --- 0.02224 0.02235 0.02263 0.02319 0.02444 Eigenvalues --- 0.02482 0.02546 0.02588 0.02650 0.02842 Eigenvalues --- 0.03399 0.03727 0.04197 0.05357 0.05624 Eigenvalues --- 0.05777 0.05941 0.06610 0.06697 0.07562 Eigenvalues --- 0.07779 0.08685 0.09196 0.10426 0.12656 Eigenvalues --- 0.13295 0.14611 0.15656 0.15894 0.15958 Eigenvalues --- 0.16000 0.16008 0.16024 0.16046 0.16120 Eigenvalues --- 0.16676 0.17820 0.19994 0.20559 0.21439 Eigenvalues --- 0.22024 0.22482 0.22912 0.23130 0.24008 Eigenvalues --- 0.24132 0.24345 0.24514 0.24636 0.24995 Eigenvalues --- 0.25234 0.25905 0.26248 0.27506 0.28507 Eigenvalues --- 0.29500 0.29794 0.31056 0.31939 0.32415 Eigenvalues --- 0.33165 0.33931 0.34471 0.35049 0.35151 Eigenvalues --- 0.35343 0.35381 0.35424 0.35479 0.35543 Eigenvalues --- 0.35611 0.35696 0.35853 0.35987 0.36020 Eigenvalues --- 0.36103 0.36207 0.36718 0.40858 0.42397 Eigenvalues --- 0.42757 0.43946 0.44559 0.46054 0.46615 Eigenvalues --- 0.46899 0.48147 0.48385 0.49347 0.49917 Eigenvalues --- 0.51266 0.51591 0.52439 0.52814 0.53937 Eigenvalues --- 0.54917 0.56480 0.57249 0.59422 0.60724 Eigenvalues --- 0.64949 0.67677 1.39817 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-4.26926897D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60817 0.39183 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001127 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 -0.00000 0.00000 3.29530 R2 3.24082 -0.00000 -0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 -0.00000 -0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 -0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60609 -0.00000 0.00000 -0.00000 0.00000 2.60609 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 0.00000 0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 -0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 -0.00000 0.00000 -0.00000 0.00000 2.74701 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-0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-8.424186D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733217 5.276125 7.319195 2 9 0 -1.124128 7.878269 3.771790 3 9 0 3.834235 9.718506 3.961285 4 8 0 3.139171 5.677386 4.877623 5 1 0 3.376287 5.429702 3.957927 6 7 0 5.318385 7.406725 0.969500 7 7 0 4.494919 6.002092 2.518946 8 7 0 4.996981 7.113147 3.110083 9 7 0 2.017017 7.547526 8.471828 10 7 0 -0.448301 9.374268 15.437638 11 6 0 4.707993 6.228371 1.237044 12 6 0 5.478153 7.936527 2.169347 13 6 0 4.934100 7.260029 4.554931 14 6 0 3.530492 6.987243 5.059301 15 6 0 2.380839 8.044486 4.920565 16 6 0 1.044648 7.520209 4.566556 17 6 0 0.090936 8.347729 4.105436 18 6 0 0.283522 9.778251 4.193627 19 6 0 1.558981 10.217529 4.182515 20 6 0 2.589613 9.395835 4.384401 21 6 0 3.039690 7.615086 6.291397 22 6 0 2.290601 6.927856 7.363299 23 6 0 1.090192 5.482070 8.895654 24 6 0 1.333284 6.743649 9.357388 25 6 0 0.942627 7.293548 10.668644 26 6 0 0.246501 6.522496 11.606362 27 6 0 -0.113363 7.052201 12.832513 28 6 0 0.221025 8.374221 13.142806 29 6 0 0.916163 9.154764 12.215208 30 6 0 1.270899 8.614299 10.991165 31 6 0 -0.149405 8.927592 14.412451 32 1 0 4.413047 5.519290 0.476856 33 1 0 5.925058 8.892372 2.399123 34 1 0 0.837726 6.466642 4.694939 35 1 0 -0.579343 10.398488 4.430160 36 1 0 3.646761 8.420252 6.691234 37 1 0 0.580671 4.667205 9.387361 38 1 0 -0.020494 5.496283 11.382977 39 1 0 -0.652429 6.446790 13.551765 40 1 0 1.175154 10.179306 12.455975 41 1 0 1.809293 9.212535 10.267226 42 1 0 5.278834 8.256606 4.810870 43 1 0 5.595446 6.522488 5.016088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245919 0.000000 3 F 5.951856 5.292235 0.000000 4 O 2.845872 4.923664 4.201600 0.000000 5 H 3.744514 5.126779 4.313186 0.981536 0.000000 6 N 7.596809 7.041389 4.061750 4.797188 4.075666 7 N 5.585375 6.055027 4.040864 2.739862 1.910401 8 N 5.634131 6.204131 2.977317 2.938889 2.485855 9 N 2.562883 5.662732 5.325452 4.204160 5.167987 10 N 9.352161 11.780780 12.254195 11.749502 12.726776 11 C 6.837296 6.569683 4.512869 4.002325 3.132813 12 C 6.900958 6.794213 3.014790 4.231940 3.728408 13 C 4.671475 6.139842 2.757939 2.414676 2.476548 14 C 3.356374 4.910917 2.959341 1.379081 1.913828 15 C 3.719767 3.692168 2.415558 2.485976 2.958832 16 C 3.617604 2.337402 3.602869 2.807095 3.190171 17 C 4.739207 1.344653 3.988998 4.125378 4.396609 18 C 5.669209 2.401948 3.558809 5.043776 5.341407 19 C 5.855476 3.583281 2.339818 4.857270 5.126044 20 C 5.130150 4.058346 1.353599 3.791061 4.065827 21 C 2.869491 4.873917 3.238071 2.400695 3.214698 22 C 1.743800 5.046048 4.663072 2.909009 3.875531 23 C 1.714968 6.074452 7.058694 4.514535 5.441518 24 C 2.543188 6.206863 6.649997 4.946356 5.920684 25 C 3.989215 7.223571 7.696135 6.400992 7.377692 26 C 4.705695 8.068288 9.029592 7.372766 8.335965 27 C 6.079554 9.154274 10.069330 8.703411 9.673078 28 C 6.767523 9.480050 9.958048 9.170700 10.148294 29 C 6.299394 8.779723 8.772696 8.418674 9.386745 30 C 4.984025 7.641811 7.563675 7.035004 8.002546 31 C 8.197059 10.736613 11.212574 10.596769 11.574231 32 H 7.352429 6.861609 5.487229 4.584158 3.633284 33 H 7.406475 7.252836 2.737587 4.923440 4.573421 34 H 3.017607 2.587232 4.482403 2.439866 2.839493 35 H 6.319262 2.661155 4.490200 6.026307 6.368583 36 H 3.733834 5.619455 3.028734 3.327183 4.060481 37 H 2.444679 6.689687 8.095902 5.282435 6.154317 38 H 4.431512 8.051213 9.368438 7.234356 8.165410 39 H 6.775448 9.895431 11.082040 9.497839 10.454987 40 H 7.123141 9.273432 8.913070 9.030840 9.981009 41 H 4.918537 7.250925 6.642386 6.581312 7.521473 42 H 5.267481 6.497750 2.223919 3.351864 3.512632 43 H 4.666319 6.967001 3.798553 2.601280 2.690456 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197791 6.630623 6.149567 0.000000 10 N 15.698818 14.237260 13.665005 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830940 15.431815 12 C 1.321305 2.197955 1.339576 7.200837 14.602654 13 C 3.608948 2.433212 1.453655 4.892250 12.323699 14 C 4.483190 2.890336 2.442518 3.774899 11.368314 15 C 4.964557 3.795850 3.315032 3.604276 10.971836 16 C 5.587175 4.289727 4.231779 4.024598 11.128649 17 C 6.168129 5.235841 5.155987 4.838955 11.391372 18 C 6.431872 5.899135 5.522096 5.126806 11.275040 19 C 5.688339 5.399731 4.754697 5.073156 11.463772 20 C 4.802531 4.315971 3.553867 4.522297 11.463133 21 C 5.792966 4.353255 3.768779 2.409295 9.945578 22 C 7.090660 5.402205 5.044668 1.299105 8.870257 23 C 9.187264 7.247412 7.169117 2.303202 7.766191 24 C 9.310068 7.570345 7.251760 1.377653 6.860294 25 C 10.641121 8.983552 8.579171 2.458622 5.385850 26 C 11.817305 10.044949 9.752061 3.743090 4.826389 27 C 13.052228 11.344983 10.983851 4.878467 3.505831 28 C 13.232857 11.694424 11.182826 5.072184 2.591205 29 C 12.202505 10.805754 10.184526 4.219951 3.506280 30 C 10.875392 9.433791 8.845824 2.835799 4.827455 31 C 14.591871 13.098998 12.550738 6.472169 1.157525 32 H 2.150522 2.099984 3.132929 8.589195 16.196251 33 H 2.149191 3.226975 2.128950 7.345688 14.520839 34 H 5.902453 4.280866 4.497682 4.101698 11.203291 35 H 7.463914 6.980628 6.605412 5.586067 11.055802 36 H 6.046470 4.896412 4.044287 2.566755 9.704600 37 H 10.040482 8.017380 8.055473 3.346273 7.734409 38 H 11.857231 9.960715 9.809693 4.102906 5.626905 39 H 13.960139 12.182612 11.890694 5.843229 3.488311 40 H 12.521688 11.278940 10.552412 4.848549 3.489127 41 H 10.100613 8.806553 8.111318 2.457409 5.644116 42 H 3.934462 3.309119 2.068723 4.954276 12.123425 43 H 4.151326 2.778073 2.083241 5.079173 12.380154 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070877 3.611974 1.516218 0.000000 15 C 4.720407 4.144177 2.695960 1.568029 0.000000 16 C 5.116111 5.057262 3.898162 2.589647 1.478376 17 C 5.834087 5.739306 4.984112 3.819860 2.449499 18 C 6.396794 5.871443 5.300930 4.368287 2.816579 19 C 5.874135 4.961423 4.502990 3.884631 2.437679 20 C 4.942289 3.921697 3.176061 2.672463 1.468741 21 C 5.500246 4.800076 2.594257 1.467357 1.580396 22 C 6.622996 6.176977 3.871093 2.617111 2.687370 23 C 8.502926 8.397724 6.064540 4.789386 4.902354 24 C 8.808755 8.382770 6.024626 4.833282 4.740776 25 C 10.211154 9.655178 7.301402 6.185111 5.972669 26 C 11.292218 10.882413 8.499425 7.339251 7.181347 27 C 12.584875 12.072704 9.697342 8.585146 8.354915 28 C 12.902896 12.175622 9.859315 8.844169 8.507571 29 C 11.977555 11.100233 8.855150 7.920850 7.522620 30 C 10.613630 9.797185 7.528492 6.552868 6.197487 31 C 14.299352 13.510930 11.215770 10.236602 9.862957 32 H 1.080589 3.137197 4.464567 4.892094 5.500275 33 H 3.150964 1.079889 2.879938 4.054627 4.431485 34 H 5.195457 5.483861 4.174846 2.766726 2.218490 35 H 7.452637 6.918510 6.345356 5.378026 3.813725 36 H 5.973169 4.902596 2.750845 2.174911 2.208852 37 H 9.268208 9.315230 7.001961 5.728536 5.882083 38 H 11.217598 11.003676 8.618644 7.404144 7.350001 39 H 13.432579 13.013946 10.621379 9.482134 9.287140 40 H 12.407871 11.373679 9.223793 8.393311 7.924238 41 H 9.942429 8.981335 6.797574 5.919201 5.502526 42 H 4.148715 2.668300 1.085132 2.174787 2.907817 43 H 3.892975 3.180755 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772645 2.378497 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638990 3.743039 4.083673 3.662320 2.647692 22 C 3.118501 4.179502 4.711681 4.634070 3.879970 23 C 4.785098 5.670687 6.420042 6.697612 6.157696 24 C 4.861936 5.630231 6.080727 6.236834 5.774345 25 C 6.107148 6.701669 6.966636 7.141388 6.828169 26 C 7.154812 7.721371 8.096293 8.395796 8.118065 27 C 8.359788 8.825078 9.067481 9.361544 9.174383 28 C 8.657929 9.038344 9.058863 9.245254 9.130364 29 C 7.822413 8.191501 8.070608 8.128151 8.011247 30 C 6.521029 6.991182 6.966794 7.000789 6.782266 31 C 10.017392 10.326111 10.263304 10.451513 10.405925 32 H 5.663518 6.312472 7.000436 6.629558 5.798398 33 H 5.513528 6.102878 5.985980 4.898893 3.914076 34 H 1.081342 2.108008 3.394880 3.853821 3.427202 35 H 3.307634 2.181819 1.088659 2.160210 3.324107 36 H 3.477833 4.397215 4.403814 3.725949 2.718603 37 H 5.620948 6.456378 7.292870 7.671610 7.171150 38 H 7.189881 7.817017 8.373436 8.753945 8.426104 39 H 9.206860 9.664331 9.977444 10.338842 10.161116 40 H 8.326509 8.617523 8.319991 8.282447 8.231940 41 H 5.995522 6.455098 6.287815 6.172226 5.937182 42 H 4.304684 5.236433 5.258283 4.251747 2.951547 43 H 4.680523 5.870300 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615456 2.219634 1.365238 0.000000 25 C 4.864293 3.588324 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283184 5.975517 4.405987 3.776835 2.419854 28 C 7.447345 6.306965 5.211362 4.269107 2.794645 29 C 6.478542 5.512641 4.953626 3.762260 2.420059 30 C 5.120045 4.128594 3.772887 2.484441 1.398630 31 C 8.822954 7.722896 6.621426 5.702775 4.228325 32 H 6.331458 7.342475 9.050906 9.478810 10.911661 33 H 5.010649 6.458455 8.786978 8.609230 9.786001 34 H 2.952329 3.073062 4.321935 4.696887 6.031578 35 H 4.930409 5.374493 6.848295 6.426007 7.132723 36 H 1.084756 2.125580 4.475313 3.907883 4.939797 37 H 4.931710 3.482991 1.079534 2.208833 2.944551 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228584 6.869495 5.064266 4.650159 3.401998 40 H 6.932080 6.144225 5.894670 4.629253 3.402385 41 H 4.457907 3.726152 4.039144 2.673909 2.143539 42 H 2.759941 4.148495 6.475201 6.207031 7.351441 43 H 3.058116 4.073786 6.035794 6.087842 7.361701 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406282 1.398511 0.000000 29 C 2.783519 2.421107 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452467 1.433680 2.452534 3.717609 32 H 11.926124 13.247658 13.643678 12.776297 11.401880 33 H 11.074094 12.194440 12.175022 11.023311 9.775566 34 H 6.936890 8.213864 8.682490 7.986651 6.666523 35 H 8.197757 9.056175 8.980448 8.024360 7.046525 36 H 6.270704 7.329762 7.304831 6.205639 4.916481 37 H 2.911656 4.247230 5.289110 5.314834 4.316035 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631930 9.740284 9.747636 8.640822 7.374790 43 H 8.487810 9.693688 9.917502 8.980640 7.666741 31 32 33 34 35 31 C 0.000000 32 H 15.054345 0.000000 33 H 13.461812 4.166409 0.000000 34 H 10.072773 5.610046 6.085711 0.000000 35 H 10.099234 8.022415 6.978591 4.187793 0.000000 36 H 8.618902 6.900816 4.882186 3.961371 5.185155 37 H 6.628382 9.737055 9.759609 5.032184 7.665969 38 H 4.579107 11.772862 11.295691 6.812341 8.525585 39 H 2.673611 14.052492 13.176707 8.981332 9.941074 40 H 2.673770 13.255149 11.196341 8.609960 8.218273 41 H 4.593537 10.782900 8.885329 6.287627 6.417430 42 H 11.050175 5.198669 2.576495 4.789661 6.249067 43 H 11.272954 4.796780 3.545912 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634064 2.243046 0.000000 39 H 8.333335 4.693583 2.450805 0.000000 40 H 6.514242 6.336645 4.950920 4.297964 0.000000 41 H 4.097770 4.789959 4.289936 4.949507 2.475359 42 H 2.495237 7.476684 8.882277 10.717209 8.887328 43 H 3.194526 6.906379 8.551559 10.578254 9.394851 41 42 43 41 H 0.000000 42 H 6.536309 0.000000 43 H 7.010404 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202178 0.0637650 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4143591563 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000017 0.000011 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 248. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1770 1270. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 248. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2020 747. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000966 0.000000031 -0.000000500 2 9 0.000000623 0.000001926 -0.000000458 3 9 0.000001363 -0.000000087 0.000000681 4 8 -0.000000444 0.000000013 -0.000000236 5 1 -0.000000378 0.000000063 -0.000000207 6 7 0.000000868 -0.000000087 0.000000415 7 7 0.000000107 -0.000000084 0.000000074 8 7 0.000000425 -0.000000416 0.000000374 9 7 -0.000000390 -0.000000238 -0.000000038 10 7 -0.000000606 -0.000000663 -0.000000271 11 6 0.000000332 0.000000024 0.000000189 12 6 0.000000887 -0.000000468 0.000000628 13 6 0.000000241 -0.000000657 0.000000360 14 6 0.000000006 -0.000000253 0.000000079 15 6 0.000000528 0.000000342 0.000000098 16 6 0.000000330 0.000000899 -0.000000178 17 6 0.000000761 0.000001370 -0.000000197 18 6 0.000001360 0.000001262 0.000000177 19 6 0.000001496 0.000000789 0.000000391 20 6 0.000001046 0.000000285 0.000000366 21 6 0.000000142 -0.000000267 0.000000174 22 6 -0.000000347 -0.000000116 -0.000000068 23 6 -0.000001099 0.000000079 -0.000000571 24 6 -0.000000733 -0.000000092 -0.000000287 25 6 -0.000000720 -0.000000220 -0.000000248 26 6 -0.000001151 -0.000000100 -0.000000599 27 6 -0.000001234 -0.000000345 -0.000000517 28 6 -0.000000674 -0.000000466 -0.000000253 29 6 -0.000000108 -0.000000425 -0.000000004 30 6 -0.000000224 -0.000000517 0.000000011 31 6 -0.000000777 -0.000000295 0.000000337 32 1 0.000000200 0.000000331 -0.000000046 33 1 0.000001239 -0.000000648 0.000000849 34 1 -0.000000096 0.000000953 -0.000000422 35 1 0.000001530 0.000001586 0.000000074 36 1 0.000000376 -0.000000547 0.000000401 37 1 -0.000001556 0.000000159 -0.000000810 38 1 -0.000001598 0.000000049 -0.000000756 39 1 -0.000001575 -0.000000119 -0.000000657 40 1 0.000000182 -0.000000654 0.000000375 41 1 0.000000149 -0.000000514 0.000000280 42 1 0.000000601 -0.000000850 0.000000634 43 1 -0.000000113 -0.000001030 0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001926 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000050 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 108 156 DE= -5.73D-11 DEPred=-8.42D-12 R= 6.80D+00 Trust test= 6.80D+00 RLast= 4.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00164 0.00233 0.00244 0.00472 0.00962 Eigenvalues --- 0.01190 0.01520 0.01553 0.01628 0.01830 Eigenvalues --- 0.01871 0.01965 0.02019 0.02064 0.02110 Eigenvalues --- 0.02126 0.02170 0.02177 0.02186 0.02217 Eigenvalues --- 0.02224 0.02235 0.02261 0.02317 0.02445 Eigenvalues --- 0.02484 0.02547 0.02588 0.02650 0.02839 Eigenvalues --- 0.03447 0.03727 0.04232 0.05322 0.05624 Eigenvalues --- 0.05773 0.05940 0.06611 0.06697 0.07562 Eigenvalues --- 0.07784 0.08673 0.09195 0.10423 0.12639 Eigenvalues --- 0.13297 0.14582 0.15614 0.15894 0.15954 Eigenvalues --- 0.15999 0.16008 0.16024 0.16046 0.16119 Eigenvalues --- 0.16642 0.17813 0.19955 0.20455 0.21436 Eigenvalues --- 0.22025 0.22464 0.22912 0.23120 0.24007 Eigenvalues --- 0.24127 0.24342 0.24500 0.24637 0.24994 Eigenvalues --- 0.25229 0.25903 0.26240 0.27520 0.28496 Eigenvalues --- 0.29497 0.29794 0.31042 0.31931 0.32397 Eigenvalues --- 0.33165 0.33930 0.34468 0.35049 0.35152 Eigenvalues --- 0.35343 0.35380 0.35424 0.35479 0.35543 Eigenvalues --- 0.35611 0.35692 0.35849 0.35988 0.36021 Eigenvalues --- 0.36086 0.36202 0.36718 0.40867 0.42403 Eigenvalues --- 0.42757 0.43941 0.44543 0.46054 0.46576 Eigenvalues --- 0.46899 0.48147 0.48386 0.49347 0.49896 Eigenvalues --- 0.51219 0.51573 0.52418 0.52814 0.53920 Eigenvalues --- 0.54892 0.56486 0.57209 0.59387 0.60684 Eigenvalues --- 0.64949 0.67677 1.39210 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-6.08020157D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45504 0.54496 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 -0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 -0.00000 -0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 0.00000 -0.00000 0.00000 0.00000 2.55824 R8 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 -0.00000 0.00000 -0.00000 0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 -0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 -0.00000 -0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 -0.00000 -0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 -0.00000 0.00000 0.00000 2.86524 R19 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 0.00000 -0.00000 0.00000 0.00000 2.06492 R21 2.96314 0.00000 0.00000 -0.00000 0.00000 2.96314 R22 2.77290 0.00000 -0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 -0.00000 -0.00000 0.00000 0.00000 2.79373 R24 2.77552 0.00000 -0.00000 -0.00000 -0.00000 2.77552 R25 2.98651 0.00000 -0.00000 0.00000 0.00000 2.98652 R26 2.54025 -0.00000 0.00000 -0.00000 0.00000 2.54025 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73277 -0.00000 -0.00000 0.00000 -0.00000 2.73277 R29 2.54930 -0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 -0.00000 -0.00000 0.00000 0.00000 2.05727 R31 2.51989 -0.00000 0.00000 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D109 -0.00026 -0.00000 -0.00000 0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.360643D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733262 5.276109 7.319209 2 9 0 -1.124131 7.878282 3.771834 3 9 0 3.834240 9.718506 3.961285 4 8 0 3.139173 5.677384 4.877618 5 1 0 3.376288 5.429701 3.957921 6 7 0 5.318361 7.406727 0.969486 7 7 0 4.494914 6.002088 2.518937 8 7 0 4.996976 7.113145 3.110071 9 7 0 2.017024 7.547524 8.471826 10 7 0 -0.448345 9.374282 15.437614 11 6 0 4.707977 6.228369 1.237033 12 6 0 5.478135 7.936528 2.169331 13 6 0 4.934104 7.260025 4.554919 14 6 0 3.530499 6.987239 5.059298 15 6 0 2.380848 8.044487 4.920574 16 6 0 1.044652 7.520213 4.566577 17 6 0 0.090937 8.347737 4.105469 18 6 0 0.283528 9.778259 4.193661 19 6 0 1.558989 10.217533 4.182537 20 6 0 2.589620 9.395836 4.384411 21 6 0 3.039708 7.615080 6.291400 22 6 0 2.290621 6.927849 7.363304 23 6 0 1.090228 5.482057 8.895664 24 6 0 1.333300 6.743643 9.357390 25 6 0 0.942629 7.293547 10.668640 26 6 0 0.246491 6.522499 11.606352 27 6 0 -0.113386 7.052208 12.832498 28 6 0 0.221003 8.374228 13.142791 29 6 0 0.916153 9.154767 12.215199 30 6 0 1.270901 8.614297 10.991161 31 6 0 -0.149439 8.927603 14.412432 32 1 0 4.413028 5.519289 0.476846 33 1 0 5.925037 8.892375 2.399106 34 1 0 0.837729 6.466647 4.694960 35 1 0 -0.579333 10.398498 4.430203 36 1 0 3.646784 8.420243 6.691235 37 1 0 0.580719 4.667187 9.387376 38 1 0 -0.020508 5.496287 11.382965 39 1 0 -0.652462 6.446800 13.551745 40 1 0 1.175145 10.179309 12.455967 41 1 0 1.809304 9.212531 10.267227 42 1 0 5.278841 8.256601 4.810858 43 1 0 5.595452 6.522482 5.016071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245939 0.000000 3 F 5.951861 5.292236 0.000000 4 O 2.845870 4.923665 4.201601 0.000000 5 H 3.744514 5.126788 4.313187 0.981536 0.000000 6 N 7.596806 7.041394 4.061748 4.797185 4.075663 7 N 5.585373 6.055042 4.040868 2.739862 1.910400 8 N 5.634126 6.204137 2.977318 2.938888 2.485853 9 N 2.562883 5.662701 5.325450 4.204161 5.167989 10 N 9.352161 11.780710 12.254189 11.749505 12.726778 11 C 6.837295 6.569697 4.512872 4.002323 3.132810 12 C 6.900953 6.794213 3.014786 4.231937 3.728404 13 C 4.671468 6.139843 2.757940 2.414676 2.476546 14 C 3.356371 4.910917 2.959342 1.379081 1.913828 15 C 3.719776 3.692168 2.415558 2.485976 2.958836 16 C 3.617620 2.337402 3.602870 2.807096 3.190178 17 C 4.739225 1.344653 3.988998 4.125378 4.396617 18 C 5.669226 2.401948 3.558809 5.043776 5.341413 19 C 5.855489 3.583282 2.339818 4.857270 5.126048 20 C 5.130160 4.058346 1.353599 3.791062 4.065830 21 C 2.869491 4.873915 3.238073 2.400695 3.214699 22 C 1.743800 5.046040 4.663074 2.909010 3.875532 23 C 1.714968 6.074448 7.058696 4.514535 5.441518 24 C 2.543188 6.206836 6.649997 4.946357 5.920685 25 C 3.989215 7.223527 7.696132 6.400994 7.377694 26 C 4.705695 8.068236 9.029588 7.372767 8.335966 27 C 6.079555 9.154214 10.069325 8.703413 9.673079 28 C 6.767523 9.479989 9.958043 9.170702 10.148295 29 C 6.299394 8.779669 8.772692 8.418676 9.386747 30 C 4.984025 7.641766 7.563673 7.035006 8.002548 31 C 8.197059 10.736546 11.212569 10.596772 11.574233 32 H 7.352429 6.861627 5.487233 4.584156 3.633282 33 H 7.406469 7.252830 2.737577 4.923436 4.573417 34 H 3.017622 2.587232 4.482404 2.439866 2.839501 35 H 6.319281 2.661155 4.490200 6.026307 6.368590 36 H 3.733831 5.619453 3.028738 3.327183 4.060482 37 H 2.444679 6.689691 8.095905 5.282433 6.154317 38 H 4.431512 8.051162 9.368434 7.234357 8.165411 39 H 6.775448 9.895366 11.082034 9.497841 10.454988 40 H 7.123141 9.273379 8.913066 9.030842 9.981011 41 H 4.918537 7.250889 6.642385 6.581314 7.521474 42 H 5.267474 6.497750 2.223919 3.351864 3.512630 43 H 4.666306 6.967003 3.798554 2.601282 2.690454 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197790 6.630626 6.149570 0.000000 10 N 15.698819 14.237265 13.665013 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830940 15.431815 12 C 1.321305 2.197955 1.339576 7.200837 14.602658 13 C 3.608948 2.433211 1.453655 4.892256 12.323712 14 C 4.483189 2.890338 2.442518 3.774900 11.368316 15 C 4.964556 3.795857 3.315033 3.604266 10.971820 16 C 5.587176 4.289738 4.231782 4.024577 11.128614 17 C 6.168132 5.235854 5.155992 4.838928 11.391318 18 C 6.431875 5.899147 5.522100 5.126781 11.274986 19 C 5.688340 5.399741 4.754699 5.073140 11.463735 20 C 4.802531 4.315978 3.553869 4.522288 11.463114 21 C 5.792965 4.353257 3.768779 2.409295 9.945579 22 C 7.090659 5.402206 5.044669 1.299105 8.870257 23 C 9.187261 7.247411 7.169115 2.303202 7.766191 24 C 9.310066 7.570347 7.251762 1.377653 6.860294 25 C 10.641120 8.983555 8.579175 2.458622 5.385850 26 C 11.817303 10.044951 9.752065 3.743089 4.826389 27 C 13.052226 11.344987 10.983856 4.878467 3.505831 28 C 13.232856 11.694428 11.182832 5.072184 2.591206 29 C 12.202506 10.805758 10.184532 4.219951 3.506280 30 C 10.875392 9.433795 8.845828 2.835799 4.827455 31 C 14.591871 13.099003 12.550746 6.472170 1.157525 32 H 2.150521 2.099984 3.132929 8.589195 16.196249 33 H 2.149191 3.226975 2.128950 7.345687 14.520845 34 H 5.902455 4.280876 4.497685 4.101676 11.203256 35 H 7.463917 6.980640 6.605415 5.586039 11.055734 36 H 6.046470 4.896414 4.044287 2.566761 9.704608 37 H 10.040478 8.017378 8.055470 3.346273 7.734409 38 H 11.857228 9.960717 9.809697 4.102906 5.626905 39 H 13.960138 12.182615 11.890699 5.843229 3.488311 40 H 12.521689 11.278945 10.552418 4.848549 3.489127 41 H 10.100614 8.806557 8.111322 2.457409 5.644116 42 H 3.934462 3.309119 2.068724 4.954283 12.123440 43 H 4.151327 2.778070 2.083241 5.079183 12.380178 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070878 3.611972 1.516218 0.000000 15 C 4.720411 4.144174 2.695960 1.568029 0.000000 16 C 5.116119 5.057260 3.898163 2.589647 1.478376 17 C 5.834098 5.739305 4.984113 3.819860 2.449499 18 C 6.396804 5.871441 5.300930 4.368287 2.816579 19 C 5.874142 4.961420 4.502991 3.884631 2.437679 20 C 4.942294 3.921693 3.176062 2.672464 1.468741 21 C 5.500247 4.800074 2.594256 1.467357 1.580396 22 C 6.622996 6.176976 3.871094 2.617111 2.687369 23 C 8.502924 8.397720 6.064537 4.789384 4.902356 24 C 8.808754 8.382769 6.024630 4.833283 4.740769 25 C 10.211154 9.655179 7.301409 6.185112 5.972659 26 C 11.292216 10.882414 8.499433 7.339252 7.181334 27 C 12.584874 12.072707 9.697353 8.585147 8.354900 28 C 12.902896 12.175625 9.859326 8.844171 8.507557 29 C 11.977556 11.100236 8.855160 7.920852 7.522607 30 C 10.613631 9.797187 7.528501 6.552870 6.197475 31 C 14.299353 13.510934 11.215783 10.236605 9.862942 32 H 1.080589 3.137197 4.464567 4.892095 5.500281 33 H 3.150964 1.079889 2.879939 4.054624 4.431477 34 H 5.195465 5.483860 4.174847 2.766725 2.218490 35 H 7.452647 6.918508 6.345356 5.378026 3.813725 36 H 5.973170 4.902595 2.750844 2.174911 2.208852 37 H 9.268206 9.315226 7.001957 5.728534 5.882086 38 H 11.217596 11.003677 8.618652 7.404145 7.349989 39 H 13.432578 13.013949 10.621390 9.482136 9.287125 40 H 12.407872 11.373683 9.223803 8.393313 7.924225 41 H 9.942430 8.981337 6.797581 5.919202 5.502516 42 H 4.148715 2.668301 1.085132 2.174787 2.907816 43 H 3.892973 3.180757 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411875 1.446119 0.000000 19 C 2.772645 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743037 4.083672 3.662321 2.647693 22 C 3.118496 4.179495 4.711676 4.634068 3.879969 23 C 4.785097 5.670686 6.420042 6.697614 6.157698 24 C 4.861920 5.630209 6.080708 6.236822 5.774339 25 C 6.107123 6.701635 6.966603 7.141368 6.828157 26 C 7.154783 7.721330 8.096254 8.395771 8.118051 27 C 8.359756 8.825031 9.067436 9.361514 9.174366 28 C 8.657897 9.038297 9.058816 9.245222 9.130348 29 C 7.822384 8.191459 8.070565 8.128122 8.011232 30 C 6.521003 6.991146 6.966758 7.000766 6.782254 31 C 10.017358 10.326060 10.263253 10.451479 10.405906 32 H 5.663529 6.312487 7.000450 6.629569 5.798405 33 H 5.513522 6.102870 5.985970 4.898883 3.914067 34 H 1.081343 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181819 1.088659 2.160210 3.324107 36 H 3.477832 4.397214 4.403813 3.725951 2.718605 37 H 5.620951 6.456383 7.292876 7.671617 7.171155 38 H 7.189853 7.816978 8.373399 8.753922 8.426091 39 H 9.206826 9.664282 9.977396 10.338811 10.161098 40 H 8.326481 8.617481 8.319947 8.282418 8.231924 41 H 5.995501 6.455069 6.287785 6.172207 5.937172 42 H 4.304683 5.236432 5.258281 4.251746 2.951546 43 H 4.680523 5.870301 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615456 2.219634 1.365237 0.000000 25 C 4.864294 3.588323 2.539040 1.474582 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975516 4.405987 3.776835 2.419854 28 C 7.447346 6.306965 5.211362 4.269107 2.794645 29 C 6.478542 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331460 7.342476 9.050905 9.478809 10.911660 33 H 5.010645 6.458452 8.786974 8.609229 9.786002 34 H 2.952326 3.073054 4.321931 4.696868 6.031552 35 H 4.930408 5.374488 6.848296 6.425985 7.132684 36 H 1.084756 2.125581 4.475312 3.907887 4.939803 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724079 2.737087 2.160564 39 H 8.228585 6.869494 5.064266 4.650159 3.401998 40 H 6.932081 6.144224 5.894670 4.629253 3.402385 41 H 4.457907 3.726151 4.039144 2.673909 2.143539 42 H 2.759940 4.148496 6.475199 6.207035 7.351450 43 H 3.058115 4.073786 6.035791 6.087850 7.361715 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421107 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717610 32 H 11.926121 13.247656 13.643676 12.776296 11.401879 33 H 11.074095 12.194443 12.175026 11.023314 9.775568 34 H 6.936859 8.213831 8.682457 7.986622 6.666497 35 H 8.197711 9.056120 8.980389 8.024307 7.046482 36 H 6.270710 7.329769 7.304839 6.205647 4.916487 37 H 2.911656 4.247231 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631940 9.740296 9.747649 8.640834 7.374800 43 H 8.487827 9.693708 9.917523 8.980658 7.666756 31 32 33 34 35 31 C 0.000000 32 H 15.054343 0.000000 33 H 13.461817 4.166409 0.000000 34 H 10.072739 5.610057 6.085705 0.000000 35 H 10.099170 8.022430 6.978581 4.187793 0.000000 36 H 8.618910 6.900818 4.882183 3.961368 5.185154 37 H 6.628383 9.737053 9.759604 5.032184 7.665977 38 H 4.579107 11.772858 11.295692 6.812311 8.525541 39 H 2.673611 14.052489 13.176710 8.981297 9.941015 40 H 2.673770 13.255150 11.196344 8.609932 8.218218 41 H 4.593538 10.782901 8.885329 6.287606 6.417394 42 H 11.050189 5.198670 2.576495 4.789660 6.249065 43 H 11.272976 4.796778 3.545916 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634070 2.243046 0.000000 39 H 8.333342 4.693583 2.450806 0.000000 40 H 6.514250 6.336645 4.950920 4.297964 0.000000 41 H 4.097776 4.789958 4.289936 4.949507 2.475359 42 H 2.495236 7.476680 8.882287 10.717221 8.887340 43 H 3.194523 6.906372 8.551575 10.578275 9.394869 41 42 43 41 H 0.000000 42 H 6.536317 0.000000 43 H 7.010415 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202186 0.0637651 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4148223822 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000027 -0.000014 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3194. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1678 174. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1498. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3308 1211. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001052 0.000000186 -0.000000538 2 9 0.000000589 0.000001921 -0.000000516 3 9 0.000001405 -0.000000096 0.000000675 4 8 -0.000000431 -0.000000024 -0.000000129 5 1 -0.000000408 0.000000088 -0.000000265 6 7 0.000000928 -0.000000211 0.000000555 7 7 -0.000000029 -0.000000094 0.000000092 8 7 0.000000386 -0.000000435 0.000000381 9 7 -0.000000097 -0.000000267 0.000000020 10 7 -0.000000667 -0.000000463 0.000000191 11 6 0.000000418 0.000000124 0.000000055 12 6 0.000000914 -0.000000384 0.000000522 13 6 0.000000261 -0.000000685 0.000000400 14 6 0.000000155 -0.000000108 0.000000128 15 6 0.000000320 0.000000178 0.000000222 16 6 0.000000410 0.000000873 -0.000000181 17 6 0.000000865 0.000001368 -0.000000176 18 6 0.000001273 0.000001320 0.000000088 19 6 0.000001388 0.000000770 0.000000395 20 6 0.000001193 0.000000248 0.000000467 21 6 0.000000033 -0.000000211 0.000000054 22 6 -0.000000336 -0.000000136 -0.000000164 23 6 -0.000001273 0.000000007 -0.000000564 24 6 -0.000000708 -0.000000153 -0.000000314 25 6 -0.000000735 -0.000000252 -0.000000258 26 6 -0.000001213 -0.000000154 -0.000000420 27 6 -0.000001113 -0.000000198 -0.000000457 28 6 -0.000000651 -0.000000343 -0.000000119 29 6 -0.000000270 -0.000000573 0.000000132 30 6 -0.000000264 -0.000000295 0.000000086 31 6 -0.000000605 -0.000000698 -0.000000514 32 1 0.000000200 0.000000313 -0.000000011 33 1 0.000001262 -0.000000676 0.000000848 34 1 -0.000000092 0.000001021 -0.000000424 35 1 0.000001532 0.000001559 0.000000064 36 1 0.000000355 -0.000000570 0.000000385 37 1 -0.000001598 0.000000177 -0.000000812 38 1 -0.000001543 0.000000023 -0.000000749 39 1 -0.000001486 -0.000000147 -0.000000671 40 1 0.000000146 -0.000000661 0.000000316 41 1 0.000000081 -0.000000493 0.000000240 42 1 0.000000605 -0.000000850 0.000000621 43 1 -0.000000151 -0.000000998 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001921 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000287 RMS 0.000000067 Search for a local minimum. Step number 157 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 108 157 DE= 5.46D-12 DEPred=-1.36D-11 R=-4.01D-01 Trust test=-4.01D-01 RLast= 7.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00062 0.00227 0.00244 0.00475 0.00960 Eigenvalues --- 0.01190 0.01533 0.01573 0.01630 0.01830 Eigenvalues --- 0.01873 0.01962 0.02030 0.02065 0.02114 Eigenvalues --- 0.02129 0.02170 0.02176 0.02188 0.02218 Eigenvalues --- 0.02224 0.02235 0.02262 0.02322 0.02443 Eigenvalues --- 0.02482 0.02546 0.02589 0.02650 0.02839 Eigenvalues --- 0.03374 0.03802 0.04207 0.05407 0.05620 Eigenvalues --- 0.05865 0.05941 0.06606 0.06700 0.07572 Eigenvalues --- 0.07795 0.08708 0.09198 0.10465 0.12659 Eigenvalues --- 0.13307 0.14690 0.15733 0.15896 0.15974 Eigenvalues --- 0.16000 0.16008 0.16024 0.16047 0.16125 Eigenvalues --- 0.16783 0.17861 0.20024 0.20683 0.21493 Eigenvalues --- 0.22027 0.22571 0.22913 0.23245 0.24009 Eigenvalues --- 0.24134 0.24342 0.24514 0.24640 0.24999 Eigenvalues --- 0.25270 0.25909 0.26256 0.27742 0.28561 Eigenvalues --- 0.29567 0.29795 0.31108 0.31975 0.32398 Eigenvalues --- 0.33165 0.33938 0.34488 0.35050 0.35158 Eigenvalues --- 0.35343 0.35384 0.35424 0.35479 0.35543 Eigenvalues --- 0.35611 0.35696 0.35877 0.35992 0.36023 Eigenvalues --- 0.36144 0.36227 0.36718 0.40873 0.42406 Eigenvalues --- 0.42758 0.44007 0.44597 0.46057 0.46715 Eigenvalues --- 0.46900 0.48147 0.48389 0.49347 0.50066 Eigenvalues --- 0.51294 0.51737 0.52455 0.52824 0.53945 Eigenvalues --- 0.55344 0.56538 0.57231 0.59412 0.60757 Eigenvalues --- 0.64956 0.67676 1.41194 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-1.10970877D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50503 0.49497 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004044 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 -0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 0.00000 -0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 -0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 0.00000 0.00000 -0.00000 0.00000 2.60339 R15 2.18741 0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 0.00000 2.04069 R18 2.86524 0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 0.00000 -0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96314 -0.00000 -0.00000 0.00000 0.00000 2.96315 R22 2.77290 -0.00000 0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 -0.00000 -0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 -0.00000 0.00000 -0.00000 0.00000 2.77552 R25 2.98652 0.00000 -0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 -0.00000 -0.00000 0.00000 0.00000 2.54025 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 -0.00000 0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 -0.00000 -0.00000 0.00000 0.00000 2.54930 R30 2.05727 -0.00000 -0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 0.00000 0.00000 0.00000 0.00000 2.51989 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64456 0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 -0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 -0.00000 -0.00000 0.00000 0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 -0.00000 0.00000 -0.00000 2.64082 R44 2.70926 -0.00000 -0.00000 0.00000 -0.00000 2.70926 R45 2.61590 -0.00000 -0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 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 0.000183 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.881455D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733198 5.276134 7.319191 2 9 0 -1.124126 7.878240 3.771750 3 9 0 3.834225 9.718510 3.961287 4 8 0 3.139175 5.677389 4.877630 5 1 0 3.376294 5.429704 3.957935 6 7 0 5.318399 7.406728 0.969511 7 7 0 4.494927 6.002099 2.518956 8 7 0 4.996985 7.113155 3.110093 9 7 0 2.017008 7.547532 8.471828 10 7 0 -0.448261 9.374256 15.437660 11 6 0 4.708007 6.228374 1.237055 12 6 0 5.478160 7.936533 2.169357 13 6 0 4.934097 7.260041 4.554940 14 6 0 3.530488 6.987249 5.059304 15 6 0 2.380829 8.044485 4.920558 16 6 0 1.044644 7.520198 4.566541 17 6 0 0.090932 8.347709 4.105405 18 6 0 0.283508 9.778233 4.193589 19 6 0 1.558965 10.217519 4.182487 20 6 0 2.589599 9.395833 4.384389 21 6 0 3.039675 7.615094 6.291395 22 6 0 2.290586 6.927863 7.363298 23 6 0 1.090177 5.482078 8.895651 24 6 0 1.333275 6.743654 9.357388 25 6 0 0.942626 7.293550 10.668648 26 6 0 0.246477 6.522506 11.606356 27 6 0 -0.113377 7.052208 12.832511 28 6 0 0.221044 8.374216 13.142818 29 6 0 0.916204 9.154752 12.215230 30 6 0 1.270929 8.614290 10.991183 31 6 0 -0.149375 8.927583 14.412470 32 1 0 4.413065 5.519292 0.476867 33 1 0 5.925064 8.892378 2.399134 34 1 0 0.837727 6.466631 4.694928 35 1 0 -0.579364 10.398466 4.430106 36 1 0 3.646739 8.420265 6.691232 37 1 0 0.580657 4.667212 9.387359 38 1 0 -0.020546 5.496303 11.382958 39 1 0 -0.652461 6.446803 13.551755 40 1 0 1.175220 10.179285 12.456009 41 1 0 1.809340 9.212520 10.267252 42 1 0 5.278825 8.256619 4.810879 43 1 0 5.595444 6.522503 5.016103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245912 0.000000 3 F 5.951852 5.292236 0.000000 4 O 2.845873 4.923662 4.201600 0.000000 5 H 3.744514 5.126770 4.313186 0.981536 0.000000 6 N 7.596810 7.041377 4.061753 4.797190 4.075669 7 N 5.585375 6.055010 4.040862 2.739862 1.910402 8 N 5.634133 6.204123 2.977318 2.938890 2.485857 9 N 2.562883 5.662758 5.325449 4.204159 5.167986 10 N 9.352161 11.780846 12.254196 11.749500 12.726775 11 C 6.837297 6.569666 4.512869 4.002326 3.132814 12 C 6.900960 6.794206 3.014794 4.231942 3.728411 13 C 4.671479 6.139839 2.757937 2.414676 2.476549 14 C 3.356375 4.910916 2.959339 1.379081 1.913828 15 C 3.719763 3.692168 2.415558 2.485976 2.958830 16 C 3.617597 2.337402 3.602870 2.807095 3.190166 17 C 4.739201 1.344653 3.988998 4.125376 4.396602 18 C 5.669205 2.401948 3.558809 5.043775 5.341401 19 C 5.855472 3.583282 2.339818 4.857270 5.126040 20 C 5.130146 4.058345 1.353599 3.791061 4.065824 21 C 2.869491 4.873920 3.238066 2.400695 3.214698 22 C 1.743800 5.046057 4.663068 2.909009 3.875530 23 C 1.714968 6.074463 7.058690 4.514535 5.441518 24 C 2.543188 6.206888 6.649994 4.946355 5.920683 25 C 3.989215 7.223609 7.696133 6.400991 7.377691 26 C 4.705695 8.068310 9.029587 7.372765 8.335965 27 C 6.079554 9.154307 10.069327 8.703410 9.673077 28 C 6.767523 9.480106 9.958048 9.170698 10.148292 29 C 6.299394 8.779795 8.772699 8.418671 9.386743 30 C 4.984025 7.641877 7.563678 7.035002 8.002545 31 C 8.197059 10.736675 11.212575 10.596768 11.574230 32 H 7.352429 6.861586 5.487228 4.584158 3.633284 33 H 7.406478 7.252836 2.737595 4.923442 4.573424 34 H 3.017599 2.587231 4.482404 2.439866 2.839489 35 H 6.319259 2.661153 4.490200 6.026307 6.368577 36 H 3.733836 5.619459 3.028727 3.327182 4.060481 37 H 2.444679 6.689698 8.095898 5.282435 6.154317 38 H 4.431512 8.051212 9.368430 7.234356 8.165410 39 H 6.775448 9.895453 11.082035 9.497839 10.454986 40 H 7.123141 9.273520 8.913076 9.030837 9.981007 41 H 4.918536 7.251005 6.642392 6.581309 7.521470 42 H 5.267484 6.497749 2.223916 3.351864 3.512633 43 H 4.666325 6.966997 3.798551 2.601279 2.690457 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197791 6.630621 6.149565 0.000000 10 N 15.698818 14.237256 13.664999 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431814 12 C 1.321305 2.197955 1.339576 7.200836 14.602650 13 C 3.608948 2.433212 1.453655 4.892246 12.323687 14 C 4.483191 2.890334 2.442517 3.774898 11.368312 15 C 4.964557 3.795846 3.315031 3.604282 10.971849 16 C 5.587171 4.289718 4.231776 4.024613 11.128680 17 C 6.168119 5.235827 5.155980 4.838977 11.391423 18 C 6.431861 5.899121 5.522089 5.126830 11.275098 19 C 5.688331 5.399720 4.754692 5.073173 11.463811 20 C 4.802529 4.315964 3.553865 4.522304 11.463152 21 C 5.792966 4.353253 3.768778 2.409295 9.945577 22 C 7.090661 5.402203 5.044668 1.299105 8.870257 23 C 9.187265 7.247412 7.169118 2.303202 7.766191 24 C 9.310068 7.570344 7.251759 1.377653 6.860294 25 C 10.641121 8.983550 8.579168 2.458622 5.385850 26 C 11.817305 10.044948 9.752060 3.743090 4.826389 27 C 13.052228 11.344981 10.983849 4.878467 3.505832 28 C 13.232856 11.694420 11.182820 5.072183 2.591206 29 C 12.202504 10.805749 10.184519 4.219951 3.506280 30 C 10.875391 9.433786 8.845817 2.835799 4.827455 31 C 14.591871 13.098994 12.550733 6.472169 1.157525 32 H 2.150522 2.099984 3.132929 8.589194 16.196252 33 H 2.149191 3.226975 2.128950 7.345688 14.520834 34 H 5.902452 4.280859 4.497680 4.101710 11.203318 35 H 7.463902 6.980614 6.605405 5.586098 11.055878 36 H 6.046469 4.896410 4.044287 2.566751 9.704594 37 H 10.040483 8.017380 8.055473 3.346273 7.734409 38 H 11.857231 9.960715 9.809695 4.102906 5.626906 39 H 13.960140 12.182611 11.890693 5.843229 3.488312 40 H 12.521687 11.278934 10.552402 4.848549 3.489126 41 H 10.100612 8.806547 8.111309 2.457409 5.644116 42 H 3.934461 3.309119 2.068723 4.954272 12.123412 43 H 4.151326 2.778075 2.083241 5.079166 12.380134 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070876 3.611975 1.516217 0.000000 15 C 4.720404 4.144179 2.695961 1.568029 0.000000 16 C 5.116103 5.057261 3.898161 2.589647 1.478376 17 C 5.834072 5.739301 4.984110 3.819859 2.449499 18 C 6.396779 5.871438 5.300928 4.368287 2.816579 19 C 5.874123 4.961420 4.502990 3.884631 2.437680 20 C 4.942283 3.921697 3.176061 2.672463 1.468741 21 C 5.500244 4.800076 2.594258 1.467357 1.580395 22 C 6.622995 6.176978 3.871093 2.617110 2.687372 23 C 8.502926 8.397725 6.064540 4.789386 4.902355 24 C 8.808754 8.382770 6.024623 4.833282 4.740780 25 C 10.211153 9.655177 7.301396 6.185110 5.972677 26 C 11.292217 10.882413 8.499423 7.339250 7.181349 27 C 12.584874 12.072704 9.697338 8.585145 8.354920 28 C 12.902895 12.175619 9.859306 8.844167 8.507583 29 C 11.977554 11.100228 8.855136 7.920848 7.522637 30 C 10.613629 9.797181 7.528480 6.552866 6.197503 31 C 14.299351 13.510926 11.215760 10.236600 9.862970 32 H 1.080589 3.137197 4.464567 4.892093 5.500270 33 H 3.150964 1.079889 2.879938 4.054629 4.431490 34 H 5.195452 5.483862 4.174846 2.766727 2.218490 35 H 7.452619 6.918504 6.345356 5.378027 3.813726 36 H 5.973167 4.902596 2.750846 2.174911 2.208851 37 H 9.268209 9.315232 7.001961 5.728536 5.882083 38 H 11.217598 11.003678 8.618647 7.404144 7.349996 39 H 13.432579 13.013946 10.621378 9.482134 9.287142 40 H 12.407869 11.373673 9.223775 8.393308 7.924260 41 H 9.942427 8.981329 6.797557 5.919197 5.502548 42 H 4.148715 2.668300 1.085132 2.174787 2.907819 43 H 3.892976 3.180754 1.092709 2.117049 3.557992 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638991 3.743042 4.083677 3.662323 2.647691 22 C 3.118506 4.179510 4.711690 4.634076 3.879971 23 C 4.785102 5.670696 6.420051 6.697618 6.157697 24 C 4.861949 5.630252 6.080749 6.236848 5.774350 25 C 6.107167 6.701700 6.966669 7.141411 6.828178 26 C 7.154820 7.721387 8.096311 8.395806 8.118068 27 C 8.359802 8.825103 9.067508 9.361561 9.174389 28 C 8.657956 9.038389 9.058912 9.245287 9.130380 29 C 7.822449 8.191560 8.070673 8.128196 8.011270 30 C 6.521063 6.991237 6.966854 7.000832 6.782287 31 C 10.017421 10.326160 10.263358 10.451550 10.405942 32 H 5.663507 6.312453 7.000417 6.629544 5.798390 33 H 5.513532 6.102878 5.985980 4.898895 3.914081 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324108 36 H 3.477834 4.397218 4.403819 3.725952 2.718602 37 H 5.620951 6.456386 7.292879 7.671615 7.171151 38 H 7.189876 7.817015 8.373434 8.753943 8.426099 39 H 9.206868 9.664347 9.977462 10.338853 10.161118 40 H 8.326554 8.617595 8.320071 8.282505 8.231969 41 H 5.995566 6.455166 6.287891 6.172282 5.937211 42 H 4.304685 5.236433 5.258284 4.251749 2.951548 43 H 4.680521 5.870298 6.284343 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615456 2.219634 1.365238 0.000000 25 C 4.864293 3.588324 2.539039 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283184 5.975517 4.405986 3.776835 2.419854 28 C 7.447345 6.306965 5.211361 4.269107 2.794645 29 C 6.478541 5.512641 4.953626 3.762260 2.420059 30 C 5.120045 4.128594 3.772887 2.484441 1.398630 31 C 8.822954 7.722896 6.621426 5.702775 4.228325 32 H 6.331455 7.342473 9.050906 9.478810 10.911661 33 H 5.010651 6.458457 8.786980 8.609230 9.786000 34 H 2.952329 3.073065 4.321938 4.696897 6.031594 35 H 4.930415 5.374505 6.848309 6.426036 7.132766 36 H 1.084756 2.125579 4.475312 3.907881 4.939793 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228584 6.869495 5.064266 4.650159 3.401998 40 H 6.932080 6.144225 5.894670 4.629253 3.402385 41 H 4.457906 3.726151 4.039144 2.673909 2.143539 42 H 2.759942 4.148494 6.475200 6.207027 7.351434 43 H 3.058118 4.073785 6.035794 6.087837 7.361691 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452467 1.433680 2.452534 3.717609 32 H 11.926123 13.247658 13.643678 12.776298 11.401880 33 H 11.074095 12.194439 12.175019 11.023306 9.775562 34 H 6.936896 8.213875 8.682513 7.986682 6.666553 35 H 8.197782 9.056213 8.980512 8.024444 7.046602 36 H 6.270703 7.329759 7.304826 6.205631 4.916472 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631928 9.740279 9.747625 8.640806 7.374776 43 H 8.487808 9.693682 9.917486 8.980616 7.666719 31 32 33 34 35 31 C 0.000000 32 H 15.054346 0.000000 33 H 13.461808 4.166409 0.000000 34 H 10.072798 5.610039 6.085715 0.000000 35 H 10.099305 8.022393 6.978591 4.187792 0.000000 36 H 8.618896 6.900814 4.882188 3.961371 5.185163 37 H 6.628382 9.737055 9.759610 5.032186 7.665982 38 H 4.579107 11.772861 11.295694 6.812335 8.525586 39 H 2.673611 14.052492 13.176708 8.981338 9.941100 40 H 2.673770 13.255151 11.196333 8.609999 8.218377 41 H 4.593537 10.782901 8.885322 6.287665 6.417526 42 H 11.050163 5.198669 2.576495 4.789662 6.249070 43 H 11.272935 4.796782 3.545910 4.768873 7.314009 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634066 2.243046 0.000000 39 H 8.333334 4.693583 2.450806 0.000000 40 H 6.514232 6.336645 4.950920 4.297964 0.000000 41 H 4.097758 4.789958 4.289936 4.949507 2.475359 42 H 2.495238 7.476683 8.882280 10.717206 8.887308 43 H 3.194528 6.906379 8.551566 10.578252 9.394820 41 42 43 41 H 0.000000 42 H 6.536289 0.000000 43 H 7.010374 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202171 0.0637649 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4138643926 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000020 0.000006 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2842. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3426 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2842. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3308 319. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000987 0.000000011 -0.000000483 2 9 0.000000646 0.000001919 -0.000000443 3 9 0.000001245 -0.000000116 0.000000676 4 8 -0.000000479 0.000000039 -0.000000253 5 1 -0.000000366 0.000000073 -0.000000189 6 7 0.000000866 -0.000000089 0.000000355 7 7 0.000000163 -0.000000058 0.000000041 8 7 0.000000403 -0.000000400 0.000000332 9 7 -0.000000404 -0.000000234 -0.000000066 10 7 -0.000000621 -0.000000700 -0.000000339 11 6 0.000000284 -0.000000030 0.000000252 12 6 0.000000906 -0.000000488 0.000000730 13 6 0.000000218 -0.000000665 0.000000369 14 6 -0.000000069 -0.000000254 0.000000054 15 6 0.000000685 0.000000373 0.000000012 16 6 0.000000295 0.000000931 -0.000000184 17 6 0.000000651 0.000001374 -0.000000208 18 6 0.000001371 0.000001246 0.000000129 19 6 0.000001559 0.000000731 0.000000405 20 6 0.000001110 0.000000396 0.000000387 21 6 0.000000189 -0.000000287 0.000000271 22 6 -0.000000309 -0.000000098 -0.000000072 23 6 -0.000001077 0.000000090 -0.000000606 24 6 -0.000000740 -0.000000120 -0.000000271 25 6 -0.000000709 -0.000000204 -0.000000246 26 6 -0.000001137 -0.000000104 -0.000000563 27 6 -0.000001148 -0.000000152 -0.000000432 28 6 -0.000000726 -0.000000473 -0.000000163 29 6 -0.000000250 -0.000000484 0.000000118 30 6 -0.000000256 -0.000000511 0.000000027 31 6 -0.000000682 -0.000000343 0.000000155 32 1 0.000000203 0.000000337 -0.000000064 33 1 0.000001240 -0.000000619 0.000000849 34 1 -0.000000097 0.000000885 -0.000000429 35 1 0.000001530 0.000001599 0.000000129 36 1 0.000000383 -0.000000551 0.000000393 37 1 -0.000001569 0.000000156 -0.000000813 38 1 -0.000001549 0.000000005 -0.000000743 39 1 -0.000001516 -0.000000138 -0.000000663 40 1 0.000000128 -0.000000659 0.000000330 41 1 0.000000112 -0.000000484 0.000000238 42 1 0.000000597 -0.000000868 0.000000631 43 1 -0.000000090 -0.000001037 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001919 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000047 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 108 158 DE= 2.96D-11 DEPred=-2.88D-11 R=-1.03D+00 Trust test=-1.03D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00088 0.00238 0.00318 0.00471 0.00966 Eigenvalues --- 0.01190 0.01530 0.01563 0.01627 0.01830 Eigenvalues --- 0.01872 0.01964 0.02026 0.02065 0.02113 Eigenvalues --- 0.02129 0.02170 0.02177 0.02187 0.02218 Eigenvalues --- 0.02224 0.02235 0.02263 0.02320 0.02445 Eigenvalues --- 0.02481 0.02546 0.02589 0.02650 0.02843 Eigenvalues --- 0.03407 0.03798 0.04202 0.05374 0.05627 Eigenvalues --- 0.05819 0.05942 0.06611 0.06700 0.07568 Eigenvalues --- 0.07787 0.08694 0.09197 0.10444 0.12663 Eigenvalues --- 0.13303 0.14642 0.15685 0.15895 0.15964 Eigenvalues --- 0.16000 0.16008 0.16024 0.16047 0.16122 Eigenvalues --- 0.16715 0.17837 0.20004 0.20584 0.21463 Eigenvalues --- 0.22026 0.22515 0.22913 0.23176 0.24008 Eigenvalues --- 0.24131 0.24345 0.24516 0.24640 0.24997 Eigenvalues --- 0.25249 0.25907 0.26250 0.27614 0.28520 Eigenvalues --- 0.29527 0.29794 0.31078 0.31950 0.32402 Eigenvalues --- 0.33165 0.33934 0.34478 0.35049 0.35155 Eigenvalues --- 0.35343 0.35382 0.35424 0.35479 0.35543 Eigenvalues --- 0.35611 0.35696 0.35864 0.35991 0.36022 Eigenvalues --- 0.36116 0.36210 0.36718 0.40868 0.42404 Eigenvalues --- 0.42758 0.43980 0.44571 0.46056 0.46648 Eigenvalues --- 0.46899 0.48148 0.48389 0.49347 0.49982 Eigenvalues --- 0.51269 0.51643 0.52446 0.52817 0.53938 Eigenvalues --- 0.55083 0.56503 0.57230 0.59404 0.60727 Eigenvalues --- 0.64951 0.67676 1.40347 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-5.21522091D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 8.79315336D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007853 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 -0.00000 0.00000 0.00000 0.00000 2.54103 R4 2.55793 -0.00000 0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 -0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 -0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 -0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 -0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 -0.00000 0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96315 0.00000 0.00000 -0.00000 -0.00000 2.96314 R22 2.77290 0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98651 -0.00000 0.00000 0.00000 0.00000 2.98652 R26 2.54025 0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 -0.00000 0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 0.00000 0.00000 0.00000 0.00000 2.05727 R31 2.51989 -0.00000 0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64456 -0.00000 0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 0.00000 0.00000 0.00000 0.00000 2.70926 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 -0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79617 0.00000 0.00000 0.00000 0.00000 1.79617 A5 1.90787 0.00000 0.00000 0.00000 0.00000 1.90787 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 -0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99788 -0.00000 0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 -0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 -0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93104 -0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88966 0.00000 0.00000 -0.00000 -0.00000 1.88966 A17 1.90191 0.00000 0.00000 -0.00000 -0.00000 1.90191 A18 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A19 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A20 1.90505 -0.00000 0.00000 -0.00000 -0.00000 1.90505 A21 1.97114 -0.00000 0.00000 0.00000 0.00000 1.97114 A22 2.00502 0.00000 0.00000 0.00000 0.00000 2.00502 A23 2.00656 -0.00000 0.00000 0.00000 0.00000 2.00656 A24 2.12703 -0.00000 0.00000 -0.00000 -0.00000 2.12703 A25 2.10828 0.00000 0.00000 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2.10157 A63 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A66 2.09413 -0.00000 0.00000 0.00000 0.00000 2.09413 A67 2.09400 -0.00000 0.00000 -0.00000 -0.00000 2.09400 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09528 0.00000 0.00000 -0.00000 -0.00000 2.09528 A70 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A72 2.09932 0.00000 0.00000 -0.00000 -0.00000 2.09932 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 0.00000 0.00000 0.00000 2.07645 A75 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A76 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A77 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00920 -0.00000 0.00000 -0.00000 -0.00000 0.00920 D2 3.12517 -0.00000 0.00000 -0.00001 -0.00001 3.12516 D3 -0.00783 0.00000 0.00000 0.00000 0.00000 -0.00783 D4 3.14005 -0.00000 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D41 2.45032 0.00000 0.00000 0.00001 0.00001 2.45032 D42 -0.07523 -0.00000 0.00000 0.00000 0.00000 -0.07523 D43 0.10053 0.00000 0.00000 -0.00001 -0.00001 0.10052 D44 2.67384 0.00000 0.00000 0.00000 0.00000 2.67384 D45 -2.36174 0.00000 0.00000 -0.00001 -0.00001 -2.36174 D46 0.21157 0.00000 0.00000 0.00000 0.00000 0.21157 D47 -2.85262 -0.00000 0.00000 -0.00001 -0.00001 -2.85263 D48 0.30341 -0.00000 0.00000 -0.00001 -0.00001 0.30340 D49 -0.25728 -0.00000 0.00000 -0.00000 -0.00000 -0.25728 D50 2.89876 0.00000 0.00000 -0.00000 -0.00000 2.89876 D51 2.32186 -0.00000 0.00000 -0.00001 -0.00001 2.32185 D52 -0.80529 -0.00000 0.00000 -0.00001 -0.00001 -0.80530 D53 0.03045 0.00000 0.00000 0.00001 0.00001 0.03046 D54 3.04216 0.00000 0.00000 0.00001 0.00001 3.04216 D55 -2.52106 -0.00000 0.00000 0.00000 0.00000 -2.52106 D56 0.49064 0.00000 0.00000 0.00000 0.00000 0.49064 D57 1.19108 0.00000 0.00000 0.00001 0.00001 1.19109 D58 -2.08040 0.00000 0.00000 0.00001 0.00001 -2.08039 D59 -0.21496 0.00000 0.00000 0.00000 0.00000 -0.21495 D60 -2.56676 0.00000 0.00000 0.00000 0.00000 -2.56676 D61 2.31334 0.00000 0.00000 -0.00000 -0.00000 2.31334 D62 -0.03847 0.00000 0.00000 -0.00000 -0.00000 -0.03847 D63 3.13311 0.00000 0.00000 0.00000 0.00000 3.13312 D64 -0.20402 0.00000 0.00000 0.00000 0.00000 -0.20402 D65 -0.02306 0.00000 0.00000 -0.00000 -0.00000 -0.02306 D66 2.92299 -0.00000 0.00000 -0.00000 -0.00000 2.92299 D67 -2.84909 -0.00000 0.00000 0.00000 0.00000 -2.84909 D68 0.46852 0.00000 0.00000 0.00000 0.00000 0.46852 D69 0.48412 0.00000 0.00000 0.00000 0.00000 0.48412 D70 -2.48146 0.00000 0.00000 0.00000 0.00000 -2.48146 D71 -0.25695 -0.00000 0.00000 -0.00000 -0.00000 -0.25695 D72 2.69625 -0.00000 0.00000 -0.00000 -0.00000 2.69625 D73 2.76717 0.00000 0.00000 -0.00000 -0.00000 2.76717 D74 -0.24004 0.00000 0.00000 0.00000 0.00000 -0.24004 D75 -0.09104 0.00000 0.00000 0.00005 0.00005 -0.09099 D76 3.02344 0.00000 0.00000 0.00005 0.00005 3.02349 D77 1.24797 0.00000 0.00000 0.00004 0.00004 1.24802 D78 -1.92073 0.00000 0.00000 0.00004 0.00004 -1.92069 D79 -2.68766 0.00000 0.00000 0.00004 0.00004 -2.68761 D80 0.42683 0.00000 0.00000 0.00004 0.00004 0.42686 D81 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D82 -3.13557 -0.00000 0.00000 -0.00001 -0.00001 -3.13558 D83 3.13995 0.00000 0.00000 0.00001 0.00001 3.13996 D84 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D85 3.14101 0.00000 0.00000 0.00008 0.00008 3.14110 D86 -0.00059 0.00000 0.00000 0.00008 0.00008 -0.00051 D87 -0.00130 0.00000 0.00000 0.00009 0.00009 -0.00121 D88 3.14028 0.00000 0.00000 0.00009 0.00009 3.14037 D89 -3.14151 0.00000 0.00000 0.00001 0.00001 -3.14151 D90 0.00023 0.00000 0.00000 0.00001 0.00001 0.00024 D91 0.00009 0.00000 0.00000 0.00000 0.00000 0.00010 D92 -3.14135 0.00000 0.00000 0.00001 0.00001 -3.14134 D93 -3.14143 -0.00000 0.00000 -0.00001 -0.00001 -3.14143 D94 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D95 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D96 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14122 0.00000 0.00000 -0.00001 -0.00001 3.14122 D100 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D101 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D103 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D104 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D105 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 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 0.000429 0.000006 NO RMS Displacement 0.000079 0.000004 NO Predicted change in Energy=-3.756270D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733252 5.276107 7.319205 2 9 0 -1.124126 7.878331 3.771847 3 9 0 3.834267 9.718497 3.961294 4 8 0 3.139157 5.677380 4.877611 5 1 0 3.376264 5.429700 3.957911 6 7 0 5.318362 7.406719 0.969483 7 7 0 4.494891 6.002086 2.518926 8 7 0 4.996972 7.113130 3.110067 9 7 0 2.017029 7.547517 8.471827 10 7 0 -0.448372 9.374288 15.437601 11 6 0 4.707957 6.228371 1.237024 12 6 0 5.478146 7.936511 2.169333 13 6 0 4.934105 7.260002 4.554916 14 6 0 3.530498 6.987230 5.059296 15 6 0 2.380858 8.044491 4.920579 16 6 0 1.044655 7.520234 4.566583 17 6 0 0.090949 8.347771 4.105481 18 6 0 0.283557 9.778290 4.193680 19 6 0 1.559022 10.217550 4.182554 20 6 0 2.589645 9.395840 4.384422 21 6 0 3.039715 7.615070 6.291402 22 6 0 2.290623 6.927842 7.363304 23 6 0 1.090220 5.482055 8.895660 24 6 0 1.333300 6.743638 9.357389 25 6 0 0.942629 7.293542 10.668639 26 6 0 0.246568 6.522467 11.606386 27 6 0 -0.113315 7.052179 12.832529 28 6 0 0.220990 8.374229 13.142784 29 6 0 0.916065 9.154794 12.215158 30 6 0 1.270820 8.614322 10.991124 31 6 0 -0.149459 8.927607 14.412422 32 1 0 4.412996 5.519300 0.476833 33 1 0 5.925064 8.892348 2.399113 34 1 0 0.837721 6.466670 4.694962 35 1 0 -0.579296 10.398538 4.430228 36 1 0 3.646801 8.420225 6.691239 37 1 0 0.580698 4.667190 9.387367 38 1 0 -0.020359 5.496229 11.383032 39 1 0 -0.652330 6.446749 13.551804 40 1 0 1.174993 10.179359 12.455897 41 1 0 1.809165 9.212576 10.267163 42 1 0 5.278854 8.256572 4.810861 43 1 0 5.595446 6.522448 5.016062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245944 0.000000 3 F 5.951862 5.292236 0.000000 4 O 2.845869 4.923665 4.201600 0.000000 5 H 3.744513 5.126785 4.313184 0.981536 0.000000 6 N 7.596808 7.041400 4.061747 4.797188 4.075665 7 N 5.585372 6.055036 4.040862 2.739862 1.910401 8 N 5.634125 6.204137 2.977316 2.938889 2.485854 9 N 2.562883 5.662694 5.325450 4.204161 5.167988 10 N 9.352161 11.780676 12.254187 11.749505 12.726778 11 C 6.837296 6.569695 4.512867 4.002325 3.132812 12 C 6.900954 6.794220 3.014787 4.231940 3.728407 13 C 4.671466 6.139844 2.757939 2.414676 2.476547 14 C 3.356371 4.910917 2.959342 1.379081 1.913828 15 C 3.719779 3.692168 2.415558 2.485976 2.958833 16 C 3.617624 2.337403 3.602869 2.807096 3.190175 17 C 4.739231 1.344653 3.988998 4.125378 4.396614 18 C 5.669231 2.401948 3.558809 5.043776 5.341410 19 C 5.855493 3.583281 2.339818 4.857270 5.126045 20 C 5.130162 4.058346 1.353599 3.791061 4.065827 21 C 2.869491 4.873914 3.238074 2.400695 3.214699 22 C 1.743800 5.046038 4.663074 2.909009 3.875531 23 C 1.714968 6.074449 7.058697 4.514534 5.441517 24 C 2.543188 6.206831 6.649998 4.946356 5.920684 25 C 3.989215 7.223517 7.696132 6.400994 7.377693 26 C 4.705695 8.068282 9.029597 7.372765 8.335965 27 C 6.079554 9.154246 10.069333 8.703411 9.673078 28 C 6.767523 9.479964 9.958042 9.170702 10.148295 29 C 6.299394 8.779592 8.772681 8.418678 9.386747 30 C 4.984026 7.641689 7.563661 7.035009 8.002549 31 C 8.197059 10.736516 11.212567 10.596772 11.574233 32 H 7.352430 6.861623 5.487227 4.584158 3.633284 33 H 7.406470 7.252842 2.737584 4.923439 4.573420 34 H 3.017627 2.587232 4.482404 2.439866 2.839499 35 H 6.319286 2.661155 4.490200 6.026307 6.368586 36 H 3.733830 5.619452 3.028738 3.327183 4.060481 37 H 2.444679 6.689688 8.095905 5.282433 6.154316 38 H 4.431511 8.051264 9.368451 7.234352 8.165408 39 H 6.775448 9.895432 11.082047 9.497838 10.454986 40 H 7.123141 9.273263 8.913047 9.030846 9.981013 41 H 4.918538 7.250761 6.642363 6.581319 7.521477 42 H 5.267472 6.497751 2.223920 3.351864 3.512631 43 H 4.666302 6.967003 3.798554 2.601281 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197792 6.630625 6.149571 0.000000 10 N 15.698821 14.237266 13.665017 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830940 15.431815 12 C 1.321305 2.197955 1.339576 7.200839 14.602663 13 C 3.608948 2.433211 1.453655 4.892258 12.323720 14 C 4.483191 2.890337 2.442518 3.774901 11.368318 15 C 4.964558 3.795852 3.315032 3.604264 10.971812 16 C 5.587180 4.289732 4.231782 4.024573 11.128597 17 C 6.168136 5.235848 5.155991 4.838922 11.391292 18 C 6.431878 5.899140 5.522099 5.126775 11.274959 19 C 5.688341 5.399734 4.754697 5.073136 11.463716 20 C 4.802531 4.315972 3.553867 4.522286 11.463104 21 C 5.792967 4.353256 3.768779 2.409295 9.945579 22 C 7.090661 5.402205 5.044669 1.299105 8.870257 23 C 9.187263 7.247411 7.169115 2.303202 7.766191 24 C 9.310068 7.570346 7.251762 1.377653 6.860295 25 C 10.641122 8.983554 8.579176 2.458622 5.385850 26 C 11.817305 10.044948 9.752060 3.743090 4.826389 27 C 13.052228 11.344984 10.983852 4.878467 3.505831 28 C 13.232858 11.694429 11.182835 5.072184 2.591206 29 C 12.202507 10.805762 10.184541 4.219951 3.506280 30 C 10.875393 9.433798 8.845838 2.835799 4.827455 31 C 14.591873 13.099004 12.550749 6.472170 1.157525 32 H 2.150521 2.099984 3.132929 8.589194 16.196247 33 H 2.149191 3.226975 2.128950 7.345691 14.520852 34 H 5.902460 4.280872 4.497685 4.101672 11.203239 35 H 7.463920 6.980634 6.605414 5.586032 11.055699 36 H 6.046470 4.896412 4.044287 2.566763 9.704613 37 H 10.040480 8.017377 8.055470 3.346273 7.734409 38 H 11.857230 9.960710 9.809685 4.102906 5.626905 39 H 13.960139 12.182611 11.890692 5.843229 3.488311 40 H 12.521691 11.278951 10.552432 4.848550 3.489127 41 H 10.100616 8.806563 8.111339 2.457410 5.644116 42 H 3.934462 3.309119 2.068724 4.954285 12.123449 43 H 4.151326 2.778072 2.083241 5.079187 12.380193 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070878 3.611974 1.516218 0.000000 15 C 4.720409 4.144177 2.695960 1.568028 0.000000 16 C 5.116118 5.057266 3.898163 2.589647 1.478376 17 C 5.834096 5.739311 4.984114 3.819860 2.449499 18 C 6.396801 5.871447 5.300930 4.368287 2.816579 19 C 5.874137 4.961424 4.502991 3.884631 2.437679 20 C 4.942290 3.921696 3.176061 2.672463 1.468741 21 C 5.500246 4.800076 2.594257 1.467357 1.580396 22 C 6.622996 6.176978 3.871094 2.617111 2.687369 23 C 8.502925 8.397722 6.064537 4.789384 4.902356 24 C 8.808755 8.382771 6.024631 4.833283 4.740768 25 C 10.211154 9.655182 7.301412 6.185113 5.972656 26 C 11.292217 10.882413 8.499423 7.339250 7.181349 27 C 12.584875 12.072706 9.697345 8.585146 8.354911 28 C 12.902896 12.175628 9.859332 8.844172 8.507551 29 C 11.977556 11.100244 8.855178 7.920855 7.522585 30 C 10.613630 9.797195 7.528520 6.552873 6.197452 31 C 14.299353 13.510938 11.215790 10.236606 9.862935 32 H 1.080589 3.137197 4.464567 4.892095 5.500277 33 H 3.150964 1.079889 2.879938 4.054627 4.431484 34 H 5.195465 5.483866 4.174848 2.766726 2.218490 35 H 7.452643 6.918513 6.345356 5.378025 3.813725 36 H 5.973169 4.902596 2.750844 2.174911 2.208852 37 H 9.268207 9.315228 7.001957 5.728534 5.882086 38 H 11.217597 11.003671 8.618629 7.404141 7.350019 39 H 13.432579 13.013945 10.621376 9.482133 9.287145 40 H 12.407871 11.373693 9.223831 8.393318 7.924191 41 H 9.942429 8.981349 6.797614 5.919208 5.502474 42 H 4.148715 2.668300 1.085132 2.174787 2.907817 43 H 3.892974 3.180755 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411875 1.446119 0.000000 19 C 2.772645 2.378497 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638988 3.743037 4.083671 3.662320 2.647693 22 C 3.118495 4.179494 4.711675 4.634067 3.879969 23 C 4.785098 5.670687 6.420044 6.697616 6.157699 24 C 4.861918 5.630206 6.080705 6.236821 5.774338 25 C 6.107118 6.701627 6.966595 7.141362 6.828155 26 C 7.154810 7.721369 8.096294 8.395800 8.118069 27 C 8.359774 8.825058 9.067464 9.361535 9.174380 28 C 8.657884 9.038278 9.058795 9.245209 9.130341 29 C 7.822341 8.191396 8.070497 8.128073 8.011204 30 C 6.520959 6.991081 6.966689 7.000716 6.782225 31 C 10.017342 10.326037 10.263228 10.451462 10.405898 32 H 5.663525 6.312482 7.000444 6.629562 5.798399 33 H 5.513530 6.102881 5.985981 4.898892 3.914075 34 H 1.081343 2.108008 3.394880 3.853821 3.427202 35 H 3.307634 2.181819 1.088659 2.160209 3.324107 36 H 3.477831 4.397213 4.403811 3.725949 2.718604 37 H 5.620950 6.456381 7.292875 7.671616 7.171155 38 H 7.189911 7.817060 8.373481 8.753981 8.426127 39 H 9.206863 9.664335 9.977451 10.338852 10.161123 40 H 8.326416 8.617384 8.319841 8.282339 8.231880 41 H 5.995424 6.454958 6.287664 6.172116 5.937119 42 H 4.304684 5.236434 5.258282 4.251747 2.951547 43 H 4.680523 5.870302 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365237 0.000000 25 C 4.864294 3.588323 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975517 4.405987 3.776835 2.419854 28 C 7.447346 6.306965 5.211362 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120047 4.128594 3.772887 2.484442 1.398630 31 C 8.822956 7.722896 6.621426 5.702775 4.228325 32 H 6.331459 7.342475 9.050905 9.478809 10.911659 33 H 5.010648 6.458455 8.786977 8.609232 9.786006 34 H 2.952326 3.073053 4.321931 4.696865 6.031546 35 H 4.930406 5.374486 6.848297 6.425982 7.132674 36 H 1.084756 2.125581 4.475312 3.907888 4.939805 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932082 6.144225 5.894670 4.629254 3.402385 41 H 4.457909 3.726152 4.039145 2.673909 2.143539 42 H 2.759940 4.148496 6.475198 6.207036 7.351452 43 H 3.058116 4.073787 6.035790 6.087852 7.361720 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421107 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384276 0.000000 31 C 3.716904 2.452468 1.433680 2.452534 3.717609 32 H 11.926124 13.247658 13.643675 12.776292 11.401875 33 H 11.074094 12.194442 12.175032 11.023325 9.775579 34 H 6.936884 8.213847 8.682445 7.986583 6.666456 35 H 8.197758 9.056154 8.980364 8.024222 7.046397 36 H 6.270705 7.329765 7.304843 6.205658 4.916499 37 H 2.911656 4.247230 5.289110 5.314834 4.316035 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631929 9.740288 9.747655 8.640854 7.374821 43 H 8.487807 9.693695 9.917534 8.980692 7.666791 31 32 33 34 35 31 C 0.000000 32 H 15.054341 0.000000 33 H 13.461823 4.166409 0.000000 34 H 10.072724 5.610055 6.085713 0.000000 35 H 10.099138 8.022423 6.978592 4.187793 0.000000 36 H 8.618915 6.900817 4.882186 3.961368 5.185151 37 H 6.628383 9.737054 9.759606 5.032182 7.665975 38 H 4.579107 11.772865 11.295684 6.812366 8.525640 39 H 2.673612 14.052493 13.176707 8.981331 9.941083 40 H 2.673770 13.255142 11.196361 8.609874 8.218086 41 H 4.593537 10.782894 8.885347 6.287538 6.417248 42 H 11.050197 5.198670 2.576495 4.789661 6.249066 43 H 11.272990 4.796780 3.545913 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634058 2.243045 0.000000 39 H 8.333335 4.693583 2.450805 0.000000 40 H 6.514266 6.336645 4.950920 4.297965 0.000000 41 H 4.097799 4.789959 4.289936 4.949507 2.475358 42 H 2.495236 7.476680 8.882262 10.717206 8.887371 43 H 3.194525 6.906373 8.551531 10.578247 9.394921 41 42 43 41 H 0.000000 42 H 6.536354 0.000000 43 H 7.010476 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202190 0.0637652 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4151151428 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000031 0.000034 -0.000020 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 450. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2656 579. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 450. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2495 790. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000988 0.000000095 -0.000000499 2 9 0.000000652 0.000001964 -0.000000454 3 9 0.000001409 -0.000000119 0.000000646 4 8 -0.000000399 -0.000000001 -0.000000265 5 1 -0.000000418 0.000000032 -0.000000215 6 7 0.000000890 -0.000000104 0.000000541 7 7 0.000000007 -0.000000112 0.000000116 8 7 0.000000510 -0.000000466 0.000000437 9 7 -0.000000211 -0.000000237 -0.000000020 10 7 -0.000000686 -0.000000457 0.000000144 11 6 0.000000403 0.000000094 0.000000130 12 6 0.000000831 -0.000000380 0.000000429 13 6 0.000000247 -0.000000618 0.000000310 14 6 0.000000067 -0.000000259 0.000000182 15 6 0.000000467 0.000000350 0.000000224 16 6 0.000000343 0.000000888 -0.000000214 17 6 0.000000757 0.000001238 -0.000000190 18 6 0.000001331 0.000001389 0.000000106 19 6 0.000001473 0.000000811 0.000000422 20 6 0.000001067 0.000000182 0.000000432 21 6 0.000000086 -0.000000151 -0.000000017 22 6 -0.000000376 -0.000000152 -0.000000095 23 6 -0.000001169 0.000000030 -0.000000578 24 6 -0.000000764 -0.000000126 -0.000000301 25 6 -0.000000727 -0.000000239 -0.000000256 26 6 -0.000001179 -0.000000133 -0.000000521 27 6 -0.000001207 -0.000000311 -0.000000469 28 6 -0.000000638 -0.000000362 -0.000000198 29 6 -0.000000175 -0.000000469 0.000000044 30 6 -0.000000237 -0.000000407 0.000000055 31 6 -0.000000678 -0.000000625 -0.000000264 32 1 0.000000190 0.000000309 -0.000000012 33 1 0.000001262 -0.000000686 0.000000877 34 1 -0.000000087 0.000000999 -0.000000428 35 1 0.000001510 0.000001537 0.000000082 36 1 0.000000361 -0.000000567 0.000000437 37 1 -0.000001563 0.000000174 -0.000000805 38 1 -0.000001559 0.000000049 -0.000000742 39 1 -0.000001528 -0.000000123 -0.000000663 40 1 0.000000156 -0.000000662 0.000000349 41 1 0.000000115 -0.000000511 0.000000261 42 1 0.000000612 -0.000000839 0.000000629 43 1 -0.000000159 -0.000001023 0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001964 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000029 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 108 159 DE= -2.27D-11 DEPred=-3.76D-11 R= 6.05D-01 Trust test= 6.05D-01 RLast= 2.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00098 0.00238 0.00302 0.00472 0.00965 Eigenvalues --- 0.01191 0.01528 0.01558 0.01627 0.01830 Eigenvalues --- 0.01872 0.01964 0.02025 0.02065 0.02113 Eigenvalues --- 0.02129 0.02170 0.02177 0.02187 0.02217 Eigenvalues --- 0.02224 0.02235 0.02262 0.02319 0.02444 Eigenvalues --- 0.02481 0.02546 0.02589 0.02650 0.02844 Eigenvalues --- 0.03409 0.03798 0.04209 0.05371 0.05626 Eigenvalues --- 0.05814 0.05942 0.06610 0.06700 0.07567 Eigenvalues --- 0.07783 0.08686 0.09195 0.10447 0.12660 Eigenvalues --- 0.13301 0.14652 0.15673 0.15895 0.15962 Eigenvalues --- 0.16000 0.16008 0.16024 0.16047 0.16123 Eigenvalues --- 0.16699 0.17830 0.19999 0.20585 0.21468 Eigenvalues --- 0.22025 0.22511 0.22913 0.23177 0.24009 Eigenvalues --- 0.24128 0.24348 0.24509 0.24640 0.24996 Eigenvalues --- 0.25249 0.25904 0.26255 0.27620 0.28525 Eigenvalues --- 0.29518 0.29795 0.31065 0.31949 0.32400 Eigenvalues --- 0.33165 0.33934 0.34475 0.35050 0.35155 Eigenvalues --- 0.35342 0.35382 0.35424 0.35479 0.35543 Eigenvalues --- 0.35611 0.35696 0.35863 0.35992 0.36023 Eigenvalues --- 0.36118 0.36208 0.36719 0.40869 0.42405 Eigenvalues --- 0.42758 0.43957 0.44565 0.46055 0.46630 Eigenvalues --- 0.46899 0.48148 0.48388 0.49347 0.49975 Eigenvalues --- 0.51259 0.51633 0.52437 0.52823 0.53941 Eigenvalues --- 0.55100 0.56502 0.57234 0.59395 0.60709 Eigenvalues --- 0.64952 0.67681 1.39919 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-6.48217582D-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= 9.81543546D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002179 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 -0.00000 0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 0.00000 0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96314 0.00000 0.00000 0.00000 0.00000 2.96315 R22 2.77290 -0.00000 0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 -0.00000 0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 -0.00000 0.00000 -0.00000 -0.00000 2.77552 R25 2.98652 -0.00000 0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 -0.00000 0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 -0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 -0.00000 0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 0.00000 0.00000 0.00000 0.00000 2.51989 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 0.00000 0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 -0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 0.00000 0.00000 2.70926 R45 2.61590 -0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 -0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79617 -0.00000 0.00000 -0.00000 -0.00000 1.79617 A5 1.90787 0.00000 0.00000 -0.00000 -0.00000 1.90787 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 0.00000 0.00000 0.00000 0.00000 1.99788 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 -0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88966 0.00000 0.00000 0.00000 0.00000 1.88966 A17 1.90191 0.00000 0.00000 -0.00000 -0.00000 1.90191 A18 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A19 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A20 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A21 1.97114 -0.00000 0.00000 0.00000 0.00000 1.97115 A22 2.00502 0.00000 0.00000 0.00000 0.00000 2.00502 A23 2.00656 0.00000 0.00000 0.00000 0.00000 2.00656 A24 2.12703 -0.00000 0.00000 -0.00000 -0.00000 2.12703 A25 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A26 2.03169 0.00000 0.00000 -0.00000 -0.00000 2.03169 A27 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94695 0.00000 0.00000 -0.00000 -0.00000 1.94695 A29 2.08076 0.00000 0.00000 0.00000 0.00000 2.08076 A30 2.10293 -0.00000 0.00000 0.00000 0.00000 2.10293 A31 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A32 2.08294 0.00000 0.00000 0.00000 0.00000 2.08294 A33 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10749 0.00000 0.00000 0.00000 0.00000 2.10749 A35 2.07241 -0.00000 0.00000 -0.00000 -0.00000 2.07241 A36 2.08697 0.00000 0.00000 0.00000 0.00000 2.08697 A37 2.03479 -0.00000 0.00000 0.00000 0.00000 2.03479 A38 2.06154 -0.00000 0.00000 -0.00000 -0.00000 2.06154 A39 2.17201 0.00000 0.00000 0.00000 0.00000 2.17201 A40 2.12803 -0.00000 0.00000 -0.00000 -0.00000 2.12803 A41 2.05346 -0.00000 0.00000 -0.00000 -0.00000 2.05346 A42 2.11350 0.00000 0.00000 -0.00000 -0.00000 2.11350 A43 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A44 2.18929 0.00000 0.00000 -0.00000 -0.00000 2.18929 A45 2.02629 -0.00000 0.00000 0.00000 0.00000 2.02629 A46 2.14644 0.00000 0.00000 0.00000 0.00000 2.14644 A47 1.92981 0.00000 0.00000 0.00000 0.00000 1.92981 A48 1.94080 -0.00000 0.00000 -0.00000 -0.00000 1.94080 A49 1.98896 -0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19489 0.00000 0.00000 0.00000 0.00000 2.19489 A51 2.09906 -0.00000 0.00000 -0.00000 -0.00000 2.09906 A52 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A53 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A54 2.24915 -0.00000 0.00000 -0.00000 -0.00000 2.24915 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07772 0.00000 0.00000 -0.00000 -0.00000 2.07772 A57 2.21202 -0.00000 0.00000 -0.00000 -0.00000 2.21202 A58 2.12018 -0.00000 0.00000 0.00000 0.00000 2.12018 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07434 0.00000 0.00000 0.00000 0.00000 2.07434 A61 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A62 2.10157 -0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A67 2.09400 0.00000 0.00000 0.00000 0.00000 2.09400 A68 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A71 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A72 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 0.00000 -0.00000 -0.00000 2.07645 A75 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A76 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00920 0.00000 0.00000 0.00000 0.00000 0.00920 D2 3.12516 0.00000 0.00000 0.00000 0.00000 3.12517 D3 -0.00783 -0.00000 0.00000 0.00000 0.00000 -0.00783 D4 3.14005 -0.00000 0.00000 0.00000 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2.45032 -0.00000 0.00000 -0.00000 -0.00000 2.45032 D42 -0.07523 0.00000 0.00000 0.00000 0.00000 -0.07523 D43 0.10052 -0.00000 0.00000 0.00000 0.00000 0.10053 D44 2.67384 -0.00000 0.00000 -0.00000 -0.00000 2.67384 D45 -2.36174 -0.00000 0.00000 0.00000 0.00000 -2.36174 D46 0.21157 -0.00000 0.00000 -0.00000 -0.00000 0.21157 D47 -2.85263 0.00000 0.00000 0.00000 0.00000 -2.85263 D48 0.30340 0.00000 0.00000 0.00000 0.00000 0.30341 D49 -0.25728 -0.00000 0.00000 0.00000 0.00000 -0.25728 D50 2.89876 -0.00000 0.00000 0.00000 0.00000 2.89876 D51 2.32185 0.00000 0.00000 0.00000 0.00000 2.32185 D52 -0.80530 0.00000 0.00000 0.00000 0.00000 -0.80530 D53 0.03046 0.00000 0.00000 -0.00000 -0.00000 0.03046 D54 3.04216 0.00000 0.00000 -0.00000 -0.00000 3.04216 D55 -2.52106 0.00000 0.00000 -0.00000 -0.00000 -2.52106 D56 0.49064 0.00000 0.00000 -0.00000 -0.00000 0.49064 D57 1.19109 -0.00000 0.00000 -0.00000 -0.00000 1.19109 D58 -2.08039 -0.00000 0.00000 -0.00000 -0.00000 -2.08039 D59 -0.21495 -0.00000 0.00000 -0.00000 -0.00000 -0.21495 D60 -2.56676 0.00000 0.00000 -0.00000 -0.00000 -2.56676 D61 2.31334 0.00000 0.00000 0.00000 0.00000 2.31334 D62 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D63 3.13312 0.00000 0.00000 -0.00000 -0.00000 3.13312 D64 -0.20402 0.00000 0.00000 -0.00000 -0.00000 -0.20402 D65 -0.02306 0.00000 0.00000 0.00000 0.00000 -0.02306 D66 2.92299 0.00000 0.00000 -0.00000 -0.00000 2.92299 D67 -2.84909 -0.00000 0.00000 -0.00000 -0.00000 -2.84909 D68 0.46852 -0.00000 0.00000 -0.00000 -0.00000 0.46852 D69 0.48412 -0.00000 0.00000 -0.00000 -0.00000 0.48412 D70 -2.48146 -0.00000 0.00000 -0.00000 -0.00000 -2.48146 D71 -0.25695 0.00000 0.00000 0.00000 0.00000 -0.25695 D72 2.69625 0.00000 0.00000 0.00000 0.00000 2.69625 D73 2.76717 -0.00000 0.00000 0.00000 0.00000 2.76717 D74 -0.24004 -0.00000 0.00000 -0.00000 -0.00000 -0.24004 D75 -0.09099 -0.00000 0.00000 -0.00001 -0.00001 -0.09100 D76 3.02349 -0.00000 0.00000 -0.00001 -0.00001 3.02348 D77 1.24802 -0.00000 0.00000 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0.00000 0.00000 0.00015 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00022 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D100 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D103 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D104 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 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 0.000125 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.014886D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733250 5.276110 7.319205 2 9 0 -1.124127 7.878309 3.771832 3 9 0 3.834256 9.718501 3.961291 4 8 0 3.139163 5.677382 4.877615 5 1 0 3.376274 5.429701 3.957917 6 7 0 5.318364 7.406722 0.969487 7 7 0 4.494901 6.002087 2.518933 8 7 0 4.996974 7.113137 3.110071 9 7 0 2.017025 7.547520 8.471827 10 7 0 -0.448354 9.374283 15.437611 11 6 0 4.707967 6.228371 1.237030 12 6 0 5.478143 7.936518 2.169335 13 6 0 4.934104 7.260012 4.554920 14 6 0 3.530497 6.987235 5.059298 15 6 0 2.380852 8.044490 4.920576 16 6 0 1.044653 7.520225 4.566577 17 6 0 0.090945 8.347756 4.105469 18 6 0 0.283545 9.778276 4.193663 19 6 0 1.559008 10.217542 4.182541 20 6 0 2.589634 9.395838 4.384415 21 6 0 3.039709 7.615076 6.291401 22 6 0 2.290619 6.927847 7.363303 23 6 0 1.090219 5.482058 8.895661 24 6 0 1.333298 6.743641 9.357390 25 6 0 0.942629 7.293544 10.668641 26 6 0 0.246537 6.522479 11.606374 27 6 0 -0.113341 7.052190 12.832518 28 6 0 0.220999 8.374227 13.142790 29 6 0 0.916104 9.154782 12.215177 30 6 0 1.270854 8.614312 10.991141 31 6 0 -0.149446 8.927603 14.412430 32 1 0 4.413011 5.519296 0.476841 33 1 0 5.925056 8.892359 2.399113 34 1 0 0.837723 6.466660 4.694959 35 1 0 -0.579313 10.398520 4.430205 36 1 0 3.646790 8.420234 6.691238 37 1 0 0.580702 4.667191 9.387370 38 1 0 -0.020420 5.496253 11.383006 39 1 0 -0.652381 6.446768 13.551782 40 1 0 1.175059 10.179337 12.455929 41 1 0 1.809222 9.212557 10.267191 42 1 0 5.278848 8.256585 4.810862 43 1 0 5.595447 6.522464 5.016069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245941 0.000000 3 F 5.951861 5.292236 0.000000 4 O 2.845869 4.923665 4.201600 0.000000 5 H 3.744513 5.126784 4.313185 0.981536 0.000000 6 N 7.596807 7.041393 4.061747 4.797186 4.075664 7 N 5.585372 6.055034 4.040863 2.739862 1.910400 8 N 5.634126 6.204135 2.977316 2.938888 2.485854 9 N 2.562883 5.662704 5.325450 4.204161 5.167988 10 N 9.352161 11.780704 12.254189 11.749505 12.726778 11 C 6.837294 6.569691 4.512868 4.002324 3.132811 12 C 6.900954 6.794215 3.014786 4.231939 3.728406 13 C 4.671467 6.139843 2.757938 2.414676 2.476547 14 C 3.356371 4.910917 2.959341 1.379081 1.913828 15 C 3.719777 3.692168 2.415558 2.485976 2.958834 16 C 3.617621 2.337402 3.602870 2.807096 3.190175 17 C 4.739228 1.344653 3.988998 4.125378 4.396613 18 C 5.669229 2.401948 3.558809 5.043776 5.341410 19 C 5.855491 3.583282 2.339818 4.857270 5.126045 20 C 5.130160 4.058346 1.353599 3.791061 4.065827 21 C 2.869491 4.873915 3.238072 2.400695 3.214699 22 C 1.743800 5.046041 4.663073 2.909009 3.875532 23 C 1.714968 6.074452 7.058696 4.514534 5.441517 24 C 2.543188 6.206840 6.649997 4.946356 5.920684 25 C 3.989215 7.223531 7.696132 6.400993 7.377693 26 C 4.705695 8.068273 9.029594 7.372765 8.335965 27 C 6.079554 9.154245 10.069330 8.703411 9.673078 28 C 6.767523 9.479987 9.958043 9.170702 10.148295 29 C 6.299394 8.779636 8.772686 8.418677 9.386747 30 C 4.984026 7.641731 7.563666 7.035007 8.002548 31 C 8.197059 10.736542 11.212569 10.596772 11.574233 32 H 7.352428 6.861618 5.487228 4.584157 3.633282 33 H 7.406470 7.252836 2.737582 4.923438 4.573419 34 H 3.017623 2.587232 4.482404 2.439867 2.839499 35 H 6.319285 2.661154 4.490200 6.026308 6.368586 36 H 3.733831 5.619453 3.028737 3.327183 4.060482 37 H 2.444679 6.689692 8.095905 5.282433 6.154316 38 H 4.431512 8.051231 9.368444 7.234354 8.165409 39 H 6.775448 9.895417 11.082042 9.497839 10.454986 40 H 7.123141 9.273323 8.913056 9.030844 9.981012 41 H 4.918537 7.250823 6.642372 6.581317 7.521475 42 H 5.267474 6.497750 2.223918 3.351864 3.512631 43 H 4.666305 6.967002 3.798553 2.601281 2.690454 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197791 6.630625 6.149570 0.000000 10 N 15.698819 14.237265 13.665014 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431815 12 C 1.321305 2.197955 1.339576 7.200838 14.602660 13 C 3.608948 2.433211 1.453655 4.892256 12.323715 14 C 4.483190 2.890337 2.442518 3.774900 11.368317 15 C 4.964557 3.795853 3.315032 3.604266 10.971818 16 C 5.587177 4.289732 4.231781 4.024578 11.128610 17 C 6.168131 5.235847 5.155990 4.838931 11.391314 18 C 6.431872 5.899139 5.522097 5.126784 11.274983 19 C 5.688338 5.399734 4.754697 5.073142 11.463733 20 C 4.802530 4.315972 3.553867 4.522289 11.463113 21 C 5.792966 4.353255 3.768779 2.409295 9.945579 22 C 7.090659 5.402205 5.044668 1.299105 8.870257 23 C 9.187262 7.247410 7.169115 2.303202 7.766191 24 C 9.310067 7.570346 7.251762 1.377653 6.860295 25 C 10.641121 8.983554 8.579175 2.458622 5.385850 26 C 11.817304 10.044948 9.752061 3.743090 4.826389 27 C 13.052227 11.344984 10.983853 4.878467 3.505832 28 C 13.232857 11.694427 11.182832 5.072184 2.591206 29 C 12.202506 10.805759 10.184536 4.219951 3.506280 30 C 10.875392 9.433796 8.845833 2.835799 4.827455 31 C 14.591872 13.099003 12.550747 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589193 16.196247 33 H 2.149191 3.226975 2.128950 7.345690 14.520848 34 H 5.902457 4.280872 4.497685 4.101676 11.203251 35 H 7.463914 6.980632 6.605413 5.586044 11.055731 36 H 6.046470 4.896412 4.044287 2.566761 9.704610 37 H 10.040479 8.017377 8.055470 3.346273 7.734409 38 H 11.857229 9.960712 9.809689 4.102906 5.626906 39 H 13.960138 12.182612 11.890694 5.843229 3.488312 40 H 12.521690 11.278947 10.552425 4.848550 3.489127 41 H 10.100614 8.806559 8.111331 2.457409 5.644116 42 H 3.934462 3.309119 2.068724 4.954283 12.123443 43 H 4.151327 2.778072 2.083241 5.079184 12.380183 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070877 3.611973 1.516218 0.000000 15 C 4.720409 4.144176 2.695960 1.568029 0.000000 16 C 5.116116 5.057263 3.898163 2.589647 1.478376 17 C 5.834092 5.739307 4.984113 3.819860 2.449499 18 C 6.396797 5.871442 5.300930 4.368287 2.816579 19 C 5.874136 4.961421 4.502990 3.884631 2.437680 20 C 4.942289 3.921694 3.176061 2.672463 1.468741 21 C 5.500246 4.800075 2.594257 1.467357 1.580396 22 C 6.622995 6.176977 3.871094 2.617110 2.687369 23 C 8.502924 8.397721 6.064537 4.789384 4.902356 24 C 8.808754 8.382770 6.024630 4.833282 4.740770 25 C 10.211153 9.655180 7.301409 6.185112 5.972659 26 C 11.292216 10.882413 8.499426 7.339250 7.181345 27 C 12.584874 12.072706 9.697347 8.585146 8.354909 28 C 12.902895 12.175626 9.859328 8.844172 8.507556 29 C 11.977555 11.100240 8.855169 7.920854 7.522596 30 C 10.613630 9.797191 7.528510 6.552872 6.197464 31 C 14.299352 13.510936 11.215785 10.236605 9.862940 32 H 1.080589 3.137197 4.464567 4.892094 5.500277 33 H 3.150964 1.079889 2.879938 4.054626 4.431482 34 H 5.195463 5.483864 4.174848 2.766726 2.218490 35 H 7.452640 6.918509 6.345356 5.378026 3.813725 36 H 5.973169 4.902596 2.750844 2.174911 2.208852 37 H 9.268206 9.315227 7.001957 5.728534 5.882086 38 H 11.217596 11.003673 8.618637 7.404142 7.350008 39 H 13.432578 13.013946 10.621380 9.482134 9.287139 40 H 12.407871 11.373689 9.223818 8.393316 7.924207 41 H 9.942429 8.981343 6.797599 5.919206 5.502494 42 H 4.148715 2.668301 1.085132 2.174787 2.907817 43 H 3.892974 3.180756 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743038 4.083672 3.662321 2.647693 22 C 3.118496 4.179497 4.711678 4.634070 3.879970 23 C 4.785099 5.670689 6.420047 6.697617 6.157699 24 C 4.861922 5.630213 6.080712 6.236826 5.774340 25 C 6.107125 6.701638 6.966607 7.141371 6.828159 26 C 7.154804 7.721361 8.096287 8.395794 8.118065 27 C 8.359772 8.825056 9.067463 9.361534 9.174378 28 C 8.657895 9.038296 9.058816 9.245223 9.130347 29 C 7.822364 8.191432 8.070537 8.128101 8.011220 30 C 6.520982 6.991117 6.966728 7.000744 6.782240 31 C 10.017355 10.326057 10.263251 10.451477 10.405906 32 H 5.663523 6.312478 7.000441 6.629560 5.798399 33 H 5.513527 6.102876 5.985976 4.898888 3.914072 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181819 1.088659 2.160210 3.324107 36 H 3.477832 4.397214 4.403813 3.725951 2.718605 37 H 5.620951 6.456384 7.292879 7.671618 7.171155 38 H 7.189892 7.817034 8.373456 8.753962 8.426115 39 H 9.206853 9.664323 9.977439 10.338842 10.161116 40 H 8.326449 8.617434 8.319897 8.282380 8.231902 41 H 5.995461 6.455012 6.287724 6.172160 5.937144 42 H 4.304684 5.236433 5.258282 4.251747 2.951547 43 H 4.680523 5.870301 6.284343 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365237 0.000000 25 C 4.864294 3.588323 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975517 4.405987 3.776835 2.419854 28 C 7.447346 6.306965 5.211362 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331458 7.342474 9.050904 9.478808 10.911658 33 H 5.010647 6.458454 8.786976 8.609231 9.786004 34 H 2.952326 3.073054 4.321932 4.696869 6.031552 35 H 4.930409 5.374491 6.848302 6.425992 7.132690 36 H 1.084756 2.125581 4.475312 3.907887 4.939803 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869495 5.064266 4.650159 3.401998 40 H 6.932082 6.144225 5.894670 4.629254 3.402385 41 H 4.457908 3.726152 4.039144 2.673909 2.143539 42 H 2.759941 4.148496 6.475199 6.207035 7.351450 43 H 3.058116 4.073786 6.035790 6.087849 7.361715 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384276 0.000000 31 C 3.716904 2.452468 1.433680 2.452534 3.717610 32 H 11.926122 13.247656 13.643675 12.776293 11.401876 33 H 11.074094 12.194442 12.175029 11.023320 9.775574 34 H 6.936878 8.213845 8.682454 7.986603 6.666477 35 H 8.197751 9.056154 8.980390 8.024273 7.046446 36 H 6.270706 7.329765 7.304840 6.205652 4.916493 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631932 9.740290 9.747651 8.640843 7.374810 43 H 8.487812 9.693697 9.917526 8.980674 7.666774 31 32 33 34 35 31 C 0.000000 32 H 15.054342 0.000000 33 H 13.461820 4.166409 0.000000 34 H 10.072735 5.610053 6.085711 0.000000 35 H 10.099168 8.022419 6.978586 4.187793 0.000000 36 H 8.618912 6.900816 4.882185 3.961368 5.185155 37 H 6.628383 9.737053 9.759606 5.032183 7.665980 38 H 4.579107 11.772861 11.295687 6.812347 8.525610 39 H 2.673611 14.052491 13.176708 8.981321 9.941069 40 H 2.673770 13.255145 11.196354 8.609902 8.218157 41 H 4.593538 10.782896 8.885340 6.287570 6.417321 42 H 11.050192 5.198669 2.576495 4.789661 6.249066 43 H 11.272980 4.796779 3.545914 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634062 2.243046 0.000000 39 H 8.333337 4.693583 2.450805 0.000000 40 H 6.514258 6.336645 4.950920 4.297965 0.000000 41 H 4.097789 4.789959 4.289936 4.949507 2.475359 42 H 2.495237 7.476680 8.882271 10.717210 8.887356 43 H 3.194525 6.906372 8.551547 10.578255 9.394896 41 42 43 41 H 0.000000 42 H 6.536337 0.000000 43 H 7.010448 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202187 0.0637652 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4149026174 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000017 -0.000015 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2303. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1259 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2303. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3199 1095. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001003 0.000000062 -0.000000497 2 9 0.000000600 0.000001912 -0.000000483 3 9 0.000001383 -0.000000102 0.000000643 4 8 -0.000000444 -0.000000010 -0.000000201 5 1 -0.000000403 0.000000082 -0.000000217 6 7 0.000000913 -0.000000080 0.000000428 7 7 0.000000091 -0.000000026 0.000000079 8 7 0.000000425 -0.000000415 0.000000286 9 7 -0.000000297 -0.000000235 0.000000001 10 7 -0.000000707 -0.000000507 0.000000069 11 6 0.000000300 -0.000000047 0.000000181 12 6 0.000000895 -0.000000439 0.000000731 13 6 0.000000248 -0.000000682 0.000000351 14 6 0.000000067 -0.000000136 0.000000090 15 6 0.000000525 0.000000187 0.000000093 16 6 0.000000344 0.000000906 -0.000000203 17 6 0.000000768 0.000001378 -0.000000158 18 6 0.000001359 0.000001298 0.000000104 19 6 0.000001465 0.000000740 0.000000412 20 6 0.000001054 0.000000359 0.000000455 21 6 0.000000126 -0.000000216 0.000000092 22 6 -0.000000346 -0.000000135 -0.000000064 23 6 -0.000001184 0.000000052 -0.000000581 24 6 -0.000000679 -0.000000132 -0.000000346 25 6 -0.000000708 -0.000000236 -0.000000270 26 6 -0.000001199 -0.000000145 -0.000000435 27 6 -0.000001089 0.000000000 -0.000000381 28 6 -0.000000725 -0.000000344 -0.000000029 29 6 -0.000000374 -0.000000619 0.000000251 30 6 -0.000000258 -0.000000350 0.000000090 31 6 -0.000000508 -0.000000720 -0.000000610 32 1 0.000000190 0.000000325 -0.000000054 33 1 0.000001251 -0.000000667 0.000000838 34 1 -0.000000097 0.000000951 -0.000000424 35 1 0.000001527 0.000001564 0.000000110 36 1 0.000000379 -0.000000551 0.000000410 37 1 -0.000001577 0.000000164 -0.000000812 38 1 -0.000001514 -0.000000012 -0.000000742 39 1 -0.000001467 -0.000000153 -0.000000689 40 1 0.000000111 -0.000000669 0.000000284 41 1 0.000000082 -0.000000483 0.000000218 42 1 0.000000608 -0.000000859 0.000000631 43 1 -0.000000134 -0.000001010 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001912 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000391 RMS 0.000000061 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 108 160 DE= 4.09D-12 DEPred=-3.01D-12 R=-1.36D+00 Trust test=-1.36D+00 RLast= 6.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00038 0.00238 0.00463 0.00471 0.00973 Eigenvalues --- 0.01192 0.01527 0.01564 0.01635 0.01830 Eigenvalues --- 0.01874 0.01964 0.02035 0.02065 0.02113 Eigenvalues --- 0.02129 0.02170 0.02177 0.02188 0.02218 Eigenvalues --- 0.02225 0.02235 0.02267 0.02325 0.02444 Eigenvalues --- 0.02482 0.02546 0.02589 0.02650 0.02846 Eigenvalues --- 0.03382 0.03799 0.04186 0.05412 0.05627 Eigenvalues --- 0.05829 0.05942 0.06610 0.06700 0.07567 Eigenvalues --- 0.07780 0.08704 0.09197 0.10454 0.12686 Eigenvalues --- 0.13299 0.14684 0.15735 0.15896 0.15972 Eigenvalues --- 0.16001 0.16008 0.16024 0.16047 0.16124 Eigenvalues --- 0.16771 0.17836 0.20029 0.20740 0.21485 Eigenvalues --- 0.22026 0.22535 0.22913 0.23204 0.24009 Eigenvalues --- 0.24138 0.24353 0.24531 0.24640 0.24997 Eigenvalues --- 0.25261 0.25907 0.26271 0.27658 0.28566 Eigenvalues --- 0.29531 0.29797 0.31101 0.31969 0.32407 Eigenvalues --- 0.33167 0.33933 0.34482 0.35050 0.35157 Eigenvalues --- 0.35343 0.35384 0.35424 0.35479 0.35543 Eigenvalues --- 0.35611 0.35697 0.35867 0.35992 0.36023 Eigenvalues --- 0.36148 0.36225 0.36720 0.40902 0.42423 Eigenvalues --- 0.42758 0.43974 0.44603 0.46059 0.46743 Eigenvalues --- 0.46902 0.48148 0.48390 0.49346 0.50023 Eigenvalues --- 0.51314 0.51730 0.52472 0.52836 0.53997 Eigenvalues --- 0.55375 0.56536 0.57311 0.59421 0.60803 Eigenvalues --- 0.64953 0.67683 1.40904 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-8.86294733D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.11218 0.88782 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001893 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 -0.00000 0.00000 3.29530 R2 3.24082 -0.00000 0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 0.00000 0.00000 -0.00000 0.00000 2.54103 R4 2.55793 0.00000 -0.00000 0.00000 -0.00000 2.55793 R5 1.85483 -0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60609 0.00000 0.00000 -0.00000 0.00000 2.60609 R7 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 0.00000 0.00000 -0.00000 0.00000 2.49691 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 -0.00000 0.00000 -0.00000 2.53143 R12 2.74701 -0.00000 0.00000 -0.00000 0.00000 2.74701 R13 2.45495 0.00000 -0.00000 0.00000 -0.00000 2.45495 R14 2.60339 -0.00000 -0.00000 0.00000 -0.00000 2.60339 R15 2.18741 0.00000 -0.00000 0.00000 -0.00000 2.18741 R16 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 0.00000 2.04069 R18 2.86524 -0.00000 -0.00000 0.00000 -0.00000 2.86524 R19 2.05060 -0.00000 0.00000 -0.00000 0.00000 2.05060 R20 2.06492 -0.00000 0.00000 -0.00000 0.00000 2.06492 R21 2.96315 -0.00000 -0.00000 0.00000 -0.00000 2.96314 R22 2.77290 0.00000 0.00000 -0.00000 0.00000 2.77290 R23 2.79373 -0.00000 0.00000 -0.00000 0.00000 2.79373 R24 2.77552 0.00000 0.00000 -0.00000 0.00000 2.77552 R25 2.98651 -0.00000 0.00000 -0.00000 0.00000 2.98652 R26 2.54025 0.00000 0.00000 -0.00000 0.00000 2.54025 R27 2.04344 -0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73277 0.00000 -0.00000 0.00000 -0.00000 2.73277 R29 2.54930 -0.00000 -0.00000 0.00000 -0.00000 2.54930 R30 2.05727 -0.00000 0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 -0.00000 -0.00000 0.00000 -0.00000 2.51989 R32 2.79168 0.00000 -0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 -0.00000 0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64456 0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 0.00000 -0.00000 0.00000 0.00000 2.64303 R39 2.61407 -0.00000 -0.00000 0.00000 -0.00000 2.61407 R40 2.04780 0.00000 0.00000 -0.00000 0.00000 2.04780 R41 2.64280 -0.00000 -0.00000 0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 -0.00000 0.00000 -0.00000 2.64082 R44 2.70926 -0.00000 -0.00000 0.00000 -0.00000 2.70926 R45 2.61590 -0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 0.00000 2.04566 A1 1.55365 -0.00000 -0.00000 -0.00000 -0.00000 1.55365 A2 1.86980 -0.00000 -0.00000 0.00000 -0.00000 1.86980 A3 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0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 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 0.000109 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.975001D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733251 5.276107 7.319205 2 9 0 -1.124125 7.878329 3.771842 3 9 0 3.834266 9.718497 3.961294 4 8 0 3.139158 5.677381 4.877612 5 1 0 3.376266 5.429700 3.957913 6 7 0 5.318361 7.406720 0.969484 7 7 0 4.494892 6.002086 2.518928 8 7 0 4.996972 7.113131 3.110068 9 7 0 2.017028 7.547517 8.471827 10 7 0 -0.448369 9.374287 15.437603 11 6 0 4.707958 6.228371 1.237025 12 6 0 5.478145 7.936512 2.169333 13 6 0 4.934105 7.260003 4.554917 14 6 0 3.530498 6.987231 5.059297 15 6 0 2.380857 8.044491 4.920578 16 6 0 1.044655 7.520233 4.566582 17 6 0 0.090949 8.347769 4.105477 18 6 0 0.283556 9.778288 4.193675 19 6 0 1.559021 10.217549 4.182551 20 6 0 2.589644 9.395840 4.384421 21 6 0 3.039714 7.615072 6.291402 22 6 0 2.290622 6.927843 7.363304 23 6 0 1.090219 5.482056 8.895661 24 6 0 1.333299 6.743639 9.357390 25 6 0 0.942629 7.293542 10.668640 26 6 0 0.246565 6.522468 11.606385 27 6 0 -0.113318 7.052180 12.832528 28 6 0 0.220992 8.374228 13.142786 29 6 0 0.916070 9.154793 12.215161 30 6 0 1.270824 8.614321 10.991126 31 6 0 -0.149457 8.927606 14.412423 32 1 0 4.412997 5.519300 0.476835 33 1 0 5.925064 8.892349 2.399113 34 1 0 0.837721 6.466669 4.694961 35 1 0 -0.579298 10.398536 4.430220 36 1 0 3.646799 8.420226 6.691240 37 1 0 0.580699 4.667190 9.387368 38 1 0 -0.020366 5.496232 11.383029 39 1 0 -0.652335 6.446751 13.551802 40 1 0 1.175001 10.179356 12.455902 41 1 0 1.809172 9.212574 10.267167 42 1 0 5.278854 8.256574 4.810861 43 1 0 5.595446 6.522450 5.016064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245945 0.000000 3 F 5.951862 5.292236 0.000000 4 O 2.845869 4.923665 4.201600 0.000000 5 H 3.744513 5.126784 4.313184 0.981536 0.000000 6 N 7.596807 7.041396 4.061746 4.797187 4.075665 7 N 5.585371 6.055034 4.040861 2.739862 1.910400 8 N 5.634125 6.204136 2.977315 2.938889 2.485854 9 N 2.562883 5.662698 5.325450 4.204161 5.167988 10 N 9.352161 11.780684 12.254187 11.749505 12.726778 11 C 6.837295 6.569691 4.512866 4.002324 3.132811 12 C 6.900954 6.794218 3.014786 4.231939 3.728407 13 C 4.671466 6.139844 2.757938 2.414676 2.476547 14 C 3.356371 4.910917 2.959341 1.379081 1.913828 15 C 3.719778 3.692168 2.415558 2.485976 2.958833 16 C 3.617624 2.337403 3.602869 2.807096 3.190175 17 C 4.739231 1.344653 3.988998 4.125378 4.396613 18 C 5.669232 2.401948 3.558809 5.043776 5.341409 19 C 5.855493 3.583282 2.339818 4.857270 5.126045 20 C 5.130162 4.058346 1.353599 3.791061 4.065827 21 C 2.869491 4.873914 3.238073 2.400695 3.214699 22 C 1.743800 5.046039 4.663074 2.909009 3.875531 23 C 1.714968 6.074451 7.058697 4.514534 5.441517 24 C 2.543188 6.206835 6.649997 4.946356 5.920684 25 C 3.989215 7.223522 7.696132 6.400994 7.377693 26 C 4.705695 8.068284 9.029597 7.372765 8.335964 27 C 6.079554 9.154249 10.069332 8.703411 9.673078 28 C 6.767523 9.479970 9.958042 9.170702 10.148295 29 C 6.299394 8.779601 8.772682 8.418678 9.386747 30 C 4.984026 7.641697 7.563662 7.035008 8.002549 31 C 8.197059 10.736523 11.212567 10.596772 11.574233 32 H 7.352429 6.861618 5.487226 4.584157 3.633283 33 H 7.406470 7.252840 2.737584 4.923439 4.573420 34 H 3.017626 2.587232 4.482404 2.439867 2.839499 35 H 6.319287 2.661154 4.490200 6.026307 6.368586 36 H 3.733830 5.619453 3.028738 3.327183 4.060482 37 H 2.444679 6.689691 8.095905 5.282433 6.154316 38 H 4.431511 8.051263 9.368450 7.234352 8.165408 39 H 6.775448 9.895434 11.082046 9.497838 10.454986 40 H 7.123141 9.273273 8.913048 9.030845 9.981013 41 H 4.918538 7.250772 6.642364 6.581319 7.521476 42 H 5.267472 6.497751 2.223919 3.351864 3.512631 43 H 4.666302 6.967002 3.798553 2.601281 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197791 6.630625 6.149571 0.000000 10 N 15.698820 14.237266 13.665017 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431814 12 C 1.321305 2.197955 1.339576 7.200839 14.602662 13 C 3.608948 2.433211 1.453655 4.892257 12.323719 14 C 4.483190 2.890336 2.442518 3.774901 11.368318 15 C 4.964557 3.795851 3.315032 3.604265 10.971813 16 C 5.587178 4.289731 4.231782 4.024574 11.128600 17 C 6.168133 5.235846 5.155990 4.838925 11.391298 18 C 6.431874 5.899138 5.522097 5.126779 11.274966 19 C 5.688339 5.399732 4.754697 5.073139 11.463721 20 C 4.802530 4.315970 3.553866 4.522287 11.463106 21 C 5.792966 4.353255 3.768779 2.409295 9.945579 22 C 7.090660 5.402205 5.044669 1.299105 8.870257 23 C 9.187262 7.247410 7.169115 2.303202 7.766191 24 C 9.310067 7.570346 7.251762 1.377653 6.860295 25 C 10.641121 8.983554 8.579176 2.458622 5.385850 26 C 11.817304 10.044947 9.752059 3.743090 4.826389 27 C 13.052227 11.344983 10.983852 4.878467 3.505832 28 C 13.232857 11.694428 11.182834 5.072184 2.591206 29 C 12.202507 10.805761 10.184540 4.219951 3.506280 30 C 10.875393 9.433797 8.845837 2.835799 4.827455 31 C 14.591873 13.099003 12.550749 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589193 16.196246 33 H 2.149191 3.226975 2.128950 7.345691 14.520851 34 H 5.902458 4.280872 4.497685 4.101673 11.203241 35 H 7.463916 6.980631 6.605413 5.586037 11.055709 36 H 6.046470 4.896412 4.044287 2.566762 9.704612 37 H 10.040480 8.017377 8.055470 3.346273 7.734409 38 H 11.857229 9.960710 9.809686 4.102906 5.626906 39 H 13.960139 12.182610 11.890692 5.843229 3.488311 40 H 12.521690 11.278950 10.552431 4.848550 3.489127 41 H 10.100615 8.806562 8.111338 2.457410 5.644116 42 H 3.934462 3.309119 2.068724 4.954285 12.123448 43 H 4.151327 2.778072 2.083241 5.079186 12.380191 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070877 3.611974 1.516218 0.000000 15 C 4.720408 4.144177 2.695960 1.568029 0.000000 16 C 5.116116 5.057264 3.898163 2.589647 1.478376 17 C 5.834092 5.739309 4.984113 3.819860 2.449499 18 C 6.396797 5.871444 5.300930 4.368287 2.816579 19 C 5.874135 4.961422 4.502990 3.884631 2.437679 20 C 4.942288 3.921695 3.176061 2.672463 1.468741 21 C 5.500246 4.800075 2.594257 1.467357 1.580396 22 C 6.622995 6.176977 3.871094 2.617110 2.687369 23 C 8.502924 8.397722 6.064537 4.789384 4.902357 24 C 8.808754 8.382771 6.024631 4.833283 4.740769 25 C 10.211153 9.655181 7.301411 6.185113 5.972657 26 C 11.292216 10.882413 8.499423 7.339250 7.181349 27 C 12.584874 12.072706 9.697345 8.585146 8.354911 28 C 12.902895 12.175628 9.859331 8.844172 8.507552 29 C 11.977555 11.100243 8.855177 7.920855 7.522586 30 C 10.613630 9.797194 7.528518 6.552873 6.197454 31 C 14.299352 13.510938 11.215789 10.236606 9.862936 32 H 1.080589 3.137197 4.464567 4.892094 5.500276 33 H 3.150964 1.079889 2.879938 4.054627 4.431484 34 H 5.195464 5.483865 4.174848 2.766726 2.218490 35 H 7.452640 6.918511 6.345356 5.378026 3.813725 36 H 5.973169 4.902596 2.750845 2.174911 2.208852 37 H 9.268206 9.315228 7.001957 5.728534 5.882086 38 H 11.217596 11.003671 8.618630 7.404141 7.350018 39 H 13.432578 13.013945 10.621376 9.482133 9.287144 40 H 12.407871 11.373693 9.223829 8.393318 7.924193 41 H 9.942429 8.981348 6.797612 5.919208 5.502477 42 H 4.148715 2.668301 1.085132 2.174787 2.907817 43 H 3.892975 3.180755 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638988 3.743037 4.083672 3.662321 2.647693 22 C 3.118495 4.179495 4.711677 4.634069 3.879970 23 C 4.785099 5.670689 6.420046 6.697617 6.157700 24 C 4.861919 5.630209 6.080708 6.236823 5.774339 25 C 6.107120 6.701631 6.966600 7.141366 6.828156 26 C 7.154811 7.721371 8.096296 8.395802 8.118070 27 C 8.359775 8.825061 9.067467 9.361538 9.174380 28 C 8.657887 9.038283 9.058802 9.245213 9.130343 29 C 7.822345 8.191403 8.070506 8.128079 8.011207 30 C 6.520963 6.991089 6.966697 7.000721 6.782228 31 C 10.017345 10.326042 10.263235 10.451466 10.405900 32 H 5.663523 6.312478 7.000440 6.629559 5.798397 33 H 5.513530 6.102879 5.985979 4.898891 3.914074 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181819 1.088659 2.160210 3.324107 36 H 3.477831 4.397213 4.403813 3.725950 2.718605 37 H 5.620951 6.456383 7.292878 7.671618 7.171155 38 H 7.189910 7.817059 8.373482 8.753981 8.426127 39 H 9.206863 9.664336 9.977454 10.338853 10.161123 40 H 8.326421 8.617393 8.319851 8.282347 8.231884 41 H 5.995430 6.454967 6.287674 6.172123 5.937123 42 H 4.304684 5.236433 5.258282 4.251747 2.951547 43 H 4.680523 5.870301 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365238 0.000000 25 C 4.864294 3.588323 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975517 4.405987 3.776835 2.419854 28 C 7.447346 6.306965 5.211362 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120047 4.128594 3.772887 2.484442 1.398630 31 C 8.822956 7.722896 6.621426 5.702775 4.228325 32 H 6.331458 7.342474 9.050904 9.478808 10.911658 33 H 5.010648 6.458455 8.786976 8.609232 9.786006 34 H 2.952326 3.073053 4.321932 4.696866 6.031547 35 H 4.930408 5.374489 6.848301 6.425987 7.132680 36 H 1.084756 2.125581 4.475312 3.907887 4.939804 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869495 5.064266 4.650159 3.401998 40 H 6.932082 6.144225 5.894670 4.629254 3.402385 41 H 4.457909 3.726152 4.039145 2.673909 2.143539 42 H 2.759941 4.148496 6.475198 6.207036 7.351451 43 H 3.058116 4.073787 6.035790 6.087851 7.361718 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384276 0.000000 31 C 3.716904 2.452468 1.433680 2.452534 3.717610 32 H 11.926122 13.247656 13.643674 12.776291 11.401874 33 H 11.074094 12.194442 12.175031 11.023325 9.775579 34 H 6.936884 8.213847 8.682446 7.986586 6.666459 35 H 8.197762 9.056159 8.980373 8.024234 7.046409 36 H 6.270705 7.329765 7.304842 6.205657 4.916498 37 H 2.911656 4.247230 5.289110 5.314834 4.316035 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631929 9.740288 9.747655 8.640852 7.374819 43 H 8.487807 9.693694 9.917532 8.980689 7.666788 31 32 33 34 35 31 C 0.000000 32 H 15.054340 0.000000 33 H 13.461823 4.166409 0.000000 34 H 10.072726 5.610053 6.085713 0.000000 35 H 10.099148 8.022419 6.978590 4.187793 0.000000 36 H 8.618914 6.900816 4.882186 3.961368 5.185153 37 H 6.628383 9.737053 9.759606 5.032183 7.665979 38 H 4.579107 11.772863 11.295685 6.812365 8.525641 39 H 2.673611 14.052492 13.176707 8.981330 9.941086 40 H 2.673770 13.255142 11.196360 8.609878 8.218101 41 H 4.593537 10.782893 8.885346 6.287542 6.417262 42 H 11.050196 5.198669 2.576495 4.789661 6.249066 43 H 11.272988 4.796780 3.545913 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634058 2.243045 0.000000 39 H 8.333335 4.693583 2.450805 0.000000 40 H 6.514265 6.336645 4.950920 4.297965 0.000000 41 H 4.097797 4.789959 4.289936 4.949507 2.475358 42 H 2.495237 7.476680 8.882263 10.717206 8.887369 43 H 3.194525 6.906372 8.551533 10.578248 9.394917 41 42 43 41 H 0.000000 42 H 6.536352 0.000000 43 H 7.010472 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202190 0.0637652 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4150878937 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000016 0.000013 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2435 1704. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1149 254. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000982 0.000000119 -0.000000497 2 9 0.000000594 0.000001918 -0.000000486 3 9 0.000001407 -0.000000085 0.000000640 4 8 -0.000000441 -0.000000024 -0.000000211 5 1 -0.000000399 0.000000075 -0.000000220 6 7 0.000000865 -0.000000147 0.000000512 7 7 0.000000050 -0.000000147 0.000000052 8 7 0.000000441 -0.000000414 0.000000428 9 7 -0.000000263 -0.000000232 -0.000000068 10 7 -0.000000666 -0.000000538 -0.000000000 11 6 0.000000385 0.000000093 0.000000132 12 6 0.000000890 -0.000000408 0.000000491 13 6 0.000000250 -0.000000664 0.000000387 14 6 0.000000042 -0.000000156 0.000000130 15 6 0.000000461 0.000000200 0.000000135 16 6 0.000000353 0.000000921 -0.000000203 17 6 0.000000817 0.000001341 -0.000000147 18 6 0.000001291 0.000001272 0.000000100 19 6 0.000001432 0.000000873 0.000000380 20 6 0.000001116 0.000000214 0.000000498 21 6 0.000000096 -0.000000196 0.000000101 22 6 -0.000000321 -0.000000144 -0.000000124 23 6 -0.000001173 0.000000037 -0.000000586 24 6 -0.000000739 -0.000000139 -0.000000264 25 6 -0.000000727 -0.000000230 -0.000000243 26 6 -0.000001193 -0.000000119 -0.000000510 27 6 -0.000001171 -0.000000218 -0.000000469 28 6 -0.000000676 -0.000000390 -0.000000154 29 6 -0.000000215 -0.000000511 0.000000102 30 6 -0.000000237 -0.000000413 0.000000067 31 6 -0.000000643 -0.000000559 -0.000000221 32 1 0.000000197 0.000000323 -0.000000022 33 1 0.000001254 -0.000000652 0.000000866 34 1 -0.000000090 0.000000985 -0.000000427 35 1 0.000001539 0.000001557 0.000000093 36 1 0.000000366 -0.000000567 0.000000402 37 1 -0.000001574 0.000000163 -0.000000804 38 1 -0.000001561 0.000000030 -0.000000749 39 1 -0.000001525 -0.000000130 -0.000000673 40 1 0.000000154 -0.000000666 0.000000336 41 1 0.000000118 -0.000000498 0.000000254 42 1 0.000000608 -0.000000851 0.000000625 43 1 -0.000000131 -0.000001021 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001918 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000017 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 108 161 DE= 3.18D-12 DEPred=-2.98D-11 R=-1.07D-01 Trust test=-1.07D-01 RLast= 5.98D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00106 0.00238 0.00323 0.00473 0.00966 Eigenvalues --- 0.01191 0.01527 0.01559 0.01628 0.01830 Eigenvalues --- 0.01872 0.01964 0.02027 0.02065 0.02113 Eigenvalues --- 0.02129 0.02170 0.02177 0.02187 0.02218 Eigenvalues --- 0.02225 0.02235 0.02263 0.02320 0.02444 Eigenvalues --- 0.02482 0.02547 0.02589 0.02650 0.02844 Eigenvalues --- 0.03408 0.03799 0.04209 0.05375 0.05626 Eigenvalues --- 0.05816 0.05942 0.06609 0.06700 0.07567 Eigenvalues --- 0.07782 0.08687 0.09195 0.10450 0.12667 Eigenvalues --- 0.13299 0.14662 0.15683 0.15895 0.15963 Eigenvalues --- 0.16000 0.16008 0.16024 0.16046 0.16123 Eigenvalues --- 0.16711 0.17828 0.20005 0.20593 0.21473 Eigenvalues --- 0.22026 0.22510 0.22913 0.23178 0.24009 Eigenvalues --- 0.24128 0.24349 0.24511 0.24640 0.24997 Eigenvalues --- 0.25250 0.25904 0.26257 0.27643 0.28532 Eigenvalues --- 0.29518 0.29795 0.31064 0.31950 0.32397 Eigenvalues --- 0.33165 0.33934 0.34476 0.35050 0.35156 Eigenvalues --- 0.35342 0.35382 0.35424 0.35479 0.35543 Eigenvalues --- 0.35611 0.35696 0.35864 0.35992 0.36023 Eigenvalues --- 0.36122 0.36210 0.36719 0.40878 0.42411 Eigenvalues --- 0.42758 0.43958 0.44564 0.46056 0.46654 Eigenvalues --- 0.46900 0.48148 0.48388 0.49347 0.49993 Eigenvalues --- 0.51260 0.51645 0.52432 0.52829 0.53949 Eigenvalues --- 0.55162 0.56517 0.57234 0.59386 0.60712 Eigenvalues --- 0.64953 0.67682 1.39903 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-2.89042313D-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: 0.87706 0.12294 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000239 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 -0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 0.00000 -0.00000 0.00000 0.00000 2.54103 R4 2.55793 0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60609 0.00000 -0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 -0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 0.00000 -0.00000 0.00000 -0.00000 2.74701 R13 2.45495 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0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 0.00000 0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-6.331131D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733251 5.276107 7.319205 2 9 0 -1.124124 7.878326 3.771839 3 9 0 3.834266 9.718498 3.961297 4 8 0 3.139159 5.677381 4.877613 5 1 0 3.376267 5.429700 3.957913 6 7 0 5.318360 7.406721 0.969485 7 7 0 4.494893 6.002086 2.518928 8 7 0 4.996972 7.113132 3.110068 9 7 0 2.017028 7.547517 8.471828 10 7 0 -0.448367 9.374287 15.437604 11 6 0 4.707958 6.228372 1.237026 12 6 0 5.478144 7.936513 2.169334 13 6 0 4.934105 7.260004 4.554918 14 6 0 3.530498 6.987231 5.059297 15 6 0 2.380857 8.044491 4.920578 16 6 0 1.044655 7.520232 4.566581 17 6 0 0.090949 8.347767 4.105475 18 6 0 0.283555 9.778286 4.193672 19 6 0 1.559020 10.217548 4.182549 20 6 0 2.589643 9.395840 4.384421 21 6 0 3.039713 7.615072 6.291402 22 6 0 2.290621 6.927843 7.363304 23 6 0 1.090219 5.482056 8.895661 24 6 0 1.333299 6.743639 9.357390 25 6 0 0.942629 7.293542 10.668640 26 6 0 0.246562 6.522469 11.606384 27 6 0 -0.113320 7.052181 12.832527 28 6 0 0.220993 8.374228 13.142786 29 6 0 0.916074 9.154791 12.215163 30 6 0 1.270828 8.614320 10.991128 31 6 0 -0.149456 8.927606 14.412424 32 1 0 4.412997 5.519300 0.476835 33 1 0 5.925062 8.892351 2.399113 34 1 0 0.837721 6.466668 4.694961 35 1 0 -0.579300 10.398533 4.430215 36 1 0 3.646798 8.420227 6.691240 37 1 0 0.580699 4.667190 9.387368 38 1 0 -0.020372 5.496234 11.383027 39 1 0 -0.652341 6.446753 13.551800 40 1 0 1.175008 10.179354 12.455905 41 1 0 1.809178 9.212572 10.267170 42 1 0 5.278853 8.256575 4.810862 43 1 0 5.595446 6.522451 5.016064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245945 0.000000 3 F 5.951861 5.292236 0.000000 4 O 2.845869 4.923665 4.201600 0.000000 5 H 3.744513 5.126783 4.313185 0.981536 0.000000 6 N 7.596807 7.041392 4.061747 4.797187 4.075665 7 N 5.585371 6.055032 4.040863 2.739862 1.910400 8 N 5.634125 6.204135 2.977316 2.938889 2.485854 9 N 2.562883 5.662699 5.325448 4.204161 5.167988 10 N 9.352161 11.780688 12.254185 11.749505 12.726778 11 C 6.837295 6.569689 4.512867 4.002324 3.132811 12 C 6.900954 6.794215 3.014786 4.231939 3.728407 13 C 4.671466 6.139843 2.757938 2.414676 2.476547 14 C 3.356371 4.910917 2.959341 1.379081 1.913828 15 C 3.719778 3.692168 2.415558 2.485976 2.958833 16 C 3.617624 2.337403 3.602870 2.807096 3.190174 17 C 4.739231 1.344653 3.988998 4.125378 4.396612 18 C 5.669232 2.401948 3.558809 5.043776 5.341409 19 C 5.855494 3.583282 2.339818 4.857270 5.126045 20 C 5.130162 4.058346 1.353599 3.791061 4.065827 21 C 2.869491 4.873915 3.238072 2.400695 3.214699 22 C 1.743800 5.046041 4.663073 2.909009 3.875531 23 C 1.714968 6.074453 7.058696 4.514534 5.441517 24 C 2.543188 6.206837 6.649996 4.946356 5.920684 25 C 3.989215 7.223524 7.696131 6.400994 7.377693 26 C 4.705695 8.068285 9.029595 7.372765 8.335965 27 C 6.079554 9.154251 10.069330 8.703411 9.673078 28 C 6.767523 9.479974 9.958040 9.170702 10.148295 29 C 6.299394 8.779607 8.772680 8.418678 9.386747 30 C 4.984026 7.641703 7.563660 7.035008 8.002549 31 C 8.197059 10.736527 11.212565 10.596772 11.574233 32 H 7.352429 6.861615 5.487227 4.584157 3.633282 33 H 7.406470 7.252837 2.737583 4.923439 4.573419 34 H 3.017626 2.587232 4.482404 2.439867 2.839499 35 H 6.319288 2.661154 4.490200 6.026307 6.368585 36 H 3.733830 5.619453 3.028736 3.327183 4.060481 37 H 2.444679 6.689692 8.095904 5.282433 6.154316 38 H 4.431511 8.051261 9.368448 7.234353 8.165408 39 H 6.775448 9.895434 11.082044 9.497838 10.454986 40 H 7.123141 9.273281 8.913047 9.030845 9.981012 41 H 4.918538 7.250779 6.642363 6.581318 7.521476 42 H 5.267473 6.497751 2.223919 3.351864 3.512631 43 H 4.666303 6.967002 3.798553 2.601280 2.690454 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197790 6.630625 6.149571 0.000000 10 N 15.698819 14.237265 13.665016 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431814 12 C 1.321305 2.197955 1.339576 7.200838 14.602661 13 C 3.608948 2.433211 1.453655 4.892257 12.323719 14 C 4.483190 2.890336 2.442518 3.774900 11.368317 15 C 4.964556 3.795851 3.315032 3.604265 10.971813 16 C 5.587176 4.289731 4.231781 4.024575 11.128601 17 C 6.168130 5.235845 5.155989 4.838927 11.391301 18 C 6.431871 5.899137 5.522096 5.126780 11.274969 19 C 5.688337 5.399732 4.754696 5.073140 11.463723 20 C 4.802529 4.315971 3.553867 4.522286 11.463106 21 C 5.792965 4.353255 3.768779 2.409295 9.945579 22 C 7.090659 5.402205 5.044668 1.299105 8.870257 23 C 9.187262 7.247410 7.169115 2.303202 7.766191 24 C 9.310067 7.570346 7.251762 1.377653 6.860295 25 C 10.641120 8.983554 8.579176 2.458622 5.385850 26 C 11.817304 10.044948 9.752060 3.743090 4.826389 27 C 13.052227 11.344984 10.983852 4.878467 3.505832 28 C 13.232857 11.694428 11.182834 5.072184 2.591206 29 C 12.202506 10.805760 10.184540 4.219951 3.506280 30 C 10.875392 9.433797 8.845836 2.835799 4.827455 31 C 14.591872 13.099003 12.550748 6.472170 1.157525 32 H 2.150521 2.099984 3.132929 8.589193 16.196245 33 H 2.149191 3.226975 2.128950 7.345690 14.520850 34 H 5.902457 4.280871 4.497685 4.101673 11.203243 35 H 7.463913 6.980630 6.605412 5.586040 11.055715 36 H 6.046470 4.896412 4.044287 2.566762 9.704612 37 H 10.040479 8.017377 8.055470 3.346273 7.734409 38 H 11.857229 9.960710 9.809686 4.102906 5.626906 39 H 13.960138 12.182610 11.890692 5.843229 3.488311 40 H 12.521689 11.278949 10.552430 4.848550 3.489127 41 H 10.100614 8.806562 8.111337 2.457410 5.644116 42 H 3.934462 3.309119 2.068724 4.954285 12.123447 43 H 4.151327 2.778072 2.083241 5.079186 12.380191 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070877 3.611973 1.516218 0.000000 15 C 4.720408 4.144176 2.695960 1.568029 0.000000 16 C 5.116114 5.057263 3.898163 2.589647 1.478376 17 C 5.834090 5.739307 4.984113 3.819860 2.449499 18 C 6.396795 5.871442 5.300930 4.368287 2.816579 19 C 5.874134 4.961421 4.502991 3.884631 2.437680 20 C 4.942288 3.921695 3.176061 2.672463 1.468741 21 C 5.500245 4.800075 2.594257 1.467357 1.580396 22 C 6.622995 6.176977 3.871094 2.617110 2.687369 23 C 8.502924 8.397721 6.064537 4.789384 4.902356 24 C 8.808754 8.382771 6.024631 4.833283 4.740769 25 C 10.211153 9.655181 7.301411 6.185112 5.972657 26 C 11.292216 10.882412 8.499423 7.339250 7.181348 27 C 12.584873 12.072705 9.697345 8.585146 8.354911 28 C 12.902895 12.175627 9.859331 8.844172 8.507552 29 C 11.977554 11.100242 8.855176 7.920855 7.522587 30 C 10.613629 9.797193 7.528517 6.552873 6.197455 31 C 14.299352 13.510937 11.215789 10.236605 9.862936 32 H 1.080589 3.137197 4.464567 4.892094 5.500276 33 H 3.150964 1.079889 2.879938 4.054627 4.431483 34 H 5.195463 5.483864 4.174848 2.766726 2.218490 35 H 7.452637 6.918508 6.345356 5.378026 3.813725 36 H 5.973168 4.902595 2.750845 2.174911 2.208852 37 H 9.268206 9.315228 7.001957 5.728534 5.882086 38 H 11.217596 11.003671 8.618631 7.404141 7.350017 39 H 13.432578 13.013945 10.621376 9.482133 9.287144 40 H 12.407870 11.373692 9.223828 8.393317 7.924194 41 H 9.942428 8.981347 6.797611 5.919208 5.502479 42 H 4.148715 2.668301 1.085132 2.174787 2.907817 43 H 3.892975 3.180756 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638988 3.743037 4.083672 3.662321 2.647692 22 C 3.118496 4.179496 4.711678 4.634069 3.879969 23 C 4.785099 5.670690 6.420047 6.697618 6.157699 24 C 4.861920 5.630211 6.080710 6.236824 5.774339 25 C 6.107121 6.701633 6.966602 7.141367 6.828156 26 C 7.154811 7.721371 8.096297 8.395801 8.118069 27 C 8.359776 8.825061 9.067468 9.361538 9.174380 28 C 8.657888 9.038286 9.058805 9.245215 9.130342 29 C 7.822348 8.191408 8.070511 8.128082 8.011208 30 C 6.520965 6.991093 6.966702 7.000725 6.782229 31 C 10.017347 10.326045 10.263238 10.451468 10.405900 32 H 5.663521 6.312476 7.000438 6.629558 5.798397 33 H 5.513528 6.102877 5.985977 4.898889 3.914073 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477831 4.397213 4.403813 3.725950 2.718604 37 H 5.620951 6.456384 7.292879 7.671618 7.171155 38 H 7.189909 7.817058 8.373480 8.753980 8.426125 39 H 9.206862 9.664336 9.977454 10.338852 10.161122 40 H 8.326425 8.617399 8.319858 8.282351 8.231885 41 H 5.995434 6.454973 6.287682 6.172128 5.937124 42 H 4.304684 5.236433 5.258283 4.251747 2.951547 43 H 4.680523 5.870301 6.284343 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365238 0.000000 25 C 4.864294 3.588324 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975517 4.405987 3.776835 2.419854 28 C 7.447346 6.306965 5.211362 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484442 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331458 7.342474 9.050904 9.478808 10.911658 33 H 5.010648 6.458455 8.786976 8.609231 9.786005 34 H 2.952325 3.073053 4.321932 4.696866 6.031548 35 H 4.930409 5.374490 6.848303 6.425989 7.132684 36 H 1.084756 2.125581 4.475312 3.907887 4.939804 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869495 5.064266 4.650159 3.401998 40 H 6.932082 6.144225 5.894670 4.629254 3.402385 41 H 4.457909 3.726152 4.039145 2.673909 2.143539 42 H 2.759941 4.148496 6.475198 6.207036 7.351451 43 H 3.058116 4.073787 6.035790 6.087851 7.361718 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717609 32 H 11.926122 13.247656 13.643673 12.776291 11.401874 33 H 11.074093 12.194442 12.175030 11.023323 9.775577 34 H 6.936884 8.213847 8.682447 7.986588 6.666462 35 H 8.197763 9.056161 8.980377 8.024241 7.046415 36 H 6.270705 7.329765 7.304842 6.205656 4.916497 37 H 2.911656 4.247230 5.289110 5.314834 4.316035 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631929 9.740288 9.747654 8.640851 7.374818 43 H 8.487808 9.693695 9.917532 8.980688 7.666787 31 32 33 34 35 31 C 0.000000 32 H 15.054340 0.000000 33 H 13.461822 4.166409 0.000000 34 H 10.072727 5.610052 6.085712 0.000000 35 H 10.099153 8.022416 6.978587 4.187793 0.000000 36 H 8.618913 6.900816 4.882186 3.961368 5.185155 37 H 6.628382 9.737053 9.759606 5.032183 7.665981 38 H 4.579107 11.772863 11.295685 6.812363 8.525639 39 H 2.673611 14.052491 13.176706 8.981329 9.941087 40 H 2.673770 13.255141 11.196358 8.609881 8.218110 41 H 4.593537 10.782893 8.885345 6.287546 6.417271 42 H 11.050195 5.198670 2.576495 4.789661 6.249067 43 H 11.272987 4.796780 3.545914 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634059 2.243046 0.000000 39 H 8.333335 4.693583 2.450805 0.000000 40 H 6.514264 6.336645 4.950920 4.297965 0.000000 41 H 4.097796 4.789959 4.289936 4.949507 2.475358 42 H 2.495237 7.476680 8.882264 10.717206 8.887368 43 H 3.194526 6.906372 8.551534 10.578249 9.394915 41 42 43 41 H 0.000000 42 H 6.536350 0.000000 43 H 7.010469 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202190 0.0637652 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4150778250 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1742. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1921 40. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1742. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2476 2402. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 A.U. after 1 cycles NFock= 1 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 -0.000001021 0.000000037 -0.000000515 2 9 0.000000619 0.000001956 -0.000000411 3 9 0.000001266 -0.000000170 0.000000586 4 8 -0.000000448 -0.000000005 -0.000000220 5 1 -0.000000409 0.000000069 -0.000000214 6 7 0.000000997 -0.000000105 0.000000427 7 7 -0.000000011 0.000000039 0.000000087 8 7 0.000000408 -0.000000414 0.000000273 9 7 -0.000000271 -0.000000261 0.000000057 10 7 -0.000000704 -0.000000592 -0.000000142 11 6 0.000000289 -0.000000038 0.000000195 12 6 0.000000932 -0.000000473 0.000000743 13 6 0.000000236 -0.000000669 0.000000336 14 6 0.000000048 -0.000000178 0.000000072 15 6 0.000000628 0.000000304 0.000000132 16 6 0.000000302 0.000000892 -0.000000255 17 6 0.000000677 0.000001310 -0.000000203 18 6 0.000001418 0.000001393 0.000000178 19 6 0.000001560 0.000000585 0.000000457 20 6 0.000001076 0.000000463 0.000000351 21 6 0.000000159 -0.000000205 0.000000101 22 6 -0.000000392 -0.000000123 -0.000000051 23 6 -0.000001152 0.000000081 -0.000000560 24 6 -0.000000705 -0.000000118 -0.000000351 25 6 -0.000000697 -0.000000237 -0.000000261 26 6 -0.000001037 -0.000000174 -0.000000469 27 6 -0.000001066 -0.000000279 -0.000000416 28 6 -0.000000684 -0.000000415 -0.000000193 29 6 -0.000000333 -0.000000447 0.000000019 30 6 -0.000000355 -0.000000393 -0.000000012 31 6 -0.000000654 -0.000000454 0.000000001 32 1 0.000000193 0.000000321 -0.000000055 33 1 0.000001263 -0.000000674 0.000000841 34 1 -0.000000101 0.000000913 -0.000000431 35 1 0.000001504 0.000001581 0.000000142 36 1 0.000000381 -0.000000556 0.000000417 37 1 -0.000001571 0.000000172 -0.000000820 38 1 -0.000001481 -0.000000003 -0.000000713 39 1 -0.000001460 -0.000000160 -0.000000634 40 1 0.000000076 -0.000000628 0.000000307 41 1 0.000000044 -0.000000477 0.000000227 42 1 0.000000606 -0.000000857 0.000000630 43 1 -0.000000132 -0.000001012 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001956 RMS 0.000000649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000671 RMS 0.000000138 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 80 108 162 Trust test= 0.00D+00 RLast= 8.62D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00237 0.00412 0.00923 0.01184 Eigenvalues --- 0.01325 0.01535 0.01581 0.01813 0.01846 Eigenvalues --- 0.01929 0.01968 0.02057 0.02103 0.02112 Eigenvalues --- 0.02148 0.02170 0.02178 0.02185 0.02218 Eigenvalues --- 0.02230 0.02235 0.02297 0.02405 0.02441 Eigenvalues --- 0.02541 0.02577 0.02627 0.02678 0.03354 Eigenvalues --- 0.03450 0.03989 0.04310 0.05610 0.05675 Eigenvalues --- 0.05913 0.06430 0.06644 0.06940 0.07580 Eigenvalues --- 0.07777 0.08961 0.09189 0.10545 0.12920 Eigenvalues --- 0.13292 0.14686 0.15882 0.15902 0.15999 Eigenvalues --- 0.16008 0.16015 0.16029 0.16072 0.16225 Eigenvalues --- 0.17352 0.17904 0.20068 0.21270 0.22017 Eigenvalues --- 0.22131 0.22907 0.22938 0.23668 0.23991 Eigenvalues --- 0.24199 0.24391 0.24625 0.24974 0.25054 Eigenvalues --- 0.25641 0.25862 0.26899 0.27928 0.29012 Eigenvalues --- 0.29742 0.30269 0.31526 0.32212 0.33047 Eigenvalues --- 0.33576 0.34016 0.34728 0.35048 0.35182 Eigenvalues --- 0.35331 0.35385 0.35424 0.35483 0.35542 Eigenvalues --- 0.35603 0.35729 0.35913 0.35980 0.36020 Eigenvalues --- 0.36182 0.36677 0.38001 0.40850 0.42411 Eigenvalues --- 0.42757 0.44217 0.45175 0.46056 0.46898 Eigenvalues --- 0.47295 0.48149 0.48369 0.49346 0.50333 Eigenvalues --- 0.51419 0.52166 0.52730 0.53193 0.54132 Eigenvalues --- 0.56380 0.56980 0.58920 0.60152 0.64937 Eigenvalues --- 0.67399 0.80917 2.37354 Eigenvalue 1 is 2.28D-06 Eigenvector: D88 D87 D86 D85 D75 1 0.45250 0.44611 0.41757 0.41119 -0.14097 D7 D76 D77 D6 D79 1 -0.13347 -0.12550 -0.12481 -0.11776 -0.11763 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-4.56530312D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.05181 0.94819 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 -0.00000 -0.00000 0.00000 -0.00000 3.24082 R3 2.54103 -0.00000 -0.00000 0.00000 -0.00000 2.54103 R4 2.55793 -0.00000 -0.00000 0.00000 -0.00000 2.55793 R5 1.85483 -0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60609 0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 0.00000 0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 -0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 0.00000 0.00000 2.49263 R11 2.53143 -0.00000 -0.00000 0.00000 0.00000 2.53143 R12 2.74701 -0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 0.00000 -0.00000 0.00000 0.00000 2.60339 R15 2.18741 -0.00000 -0.00000 0.00000 -0.00000 2.18741 R16 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 -0.00000 0.00000 0.00000 2.86524 R19 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 -0.00000 0.00000 -0.00000 0.00000 2.06492 R21 2.96314 0.00000 -0.00000 0.00000 -0.00000 2.96314 R22 2.77290 0.00000 0.00000 -0.00000 0.00000 2.77290 R23 2.79373 0.00000 0.00000 -0.00000 0.00000 2.79373 R24 2.77552 0.00000 0.00000 -0.00000 0.00000 2.77552 R25 2.98652 -0.00000 0.00000 -0.00000 -0.00000 2.98652 R26 2.54025 0.00000 0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 0.00000 0.00000 -0.00000 0.00000 2.73277 R29 2.54930 -0.00000 -0.00000 0.00000 -0.00000 2.54930 R30 2.05727 0.00000 0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 -0.00000 -0.00000 0.00000 -0.00000 2.51989 R32 2.79168 0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57993 -0.00000 -0.00000 0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 -0.00000 -0.00000 0.00000 -0.00000 2.64303 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 -0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 -0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 -0.00000 0.00000 2.70926 R45 2.61590 0.00000 0.00000 -0.00000 0.00000 2.61590 R46 2.04818 0.00000 0.00000 -0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 -0.00000 -0.00000 0.00000 0.00000 1.55365 A2 1.86980 0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 -0.00000 -0.00000 0.00000 0.00000 1.79679 A4 1.79617 0.00000 0.00000 -0.00000 -0.00000 1.79617 A5 1.90787 0.00000 0.00000 -0.00000 -0.00000 1.90787 A6 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 -0.00000 -0.00000 0.00000 -0.00000 2.28028 A8 1.95486 -0.00000 -0.00000 0.00000 0.00000 1.95486 A9 1.99788 -0.00000 -0.00000 0.00000 0.00000 1.99788 A10 2.15941 0.00000 -0.00000 0.00000 0.00000 2.15941 A11 2.12589 0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 -0.00000 0.00000 0.00000 1.92604 A13 2.21201 -0.00000 -0.00000 0.00000 0.00000 2.21201 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88966 -0.00000 -0.00000 0.00000 -0.00000 1.88966 A17 1.90191 -0.00000 -0.00000 -0.00000 -0.00000 1.90191 A18 1.96153 0.00000 -0.00000 0.00000 -0.00000 1.96153 A19 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A20 1.90505 0.00000 -0.00000 0.00000 -0.00000 1.90505 A21 1.97114 -0.00000 0.00000 -0.00000 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2.12018 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07434 0.00000 -0.00000 0.00000 0.00000 2.07434 A61 2.10873 0.00000 0.00000 -0.00000 0.00000 2.10873 A62 2.10157 -0.00000 -0.00000 0.00000 -0.00000 2.10157 A63 2.07288 -0.00000 -0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09413 0.00000 -0.00000 -0.00000 -0.00000 2.09413 A67 2.09400 -0.00000 -0.00000 0.00000 -0.00000 2.09400 A68 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09017 0.00000 0.00000 -0.00000 -0.00000 2.09017 A71 2.09369 -0.00000 -0.00000 0.00000 -0.00000 2.09369 A72 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 -0.00000 0.00000 -0.00000 0.00000 2.10883 A74 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A75 2.09790 0.00000 -0.00000 0.00000 -0.00000 2.09790 A76 3.14156 -0.00000 -0.00000 0.00000 -0.00000 3.14156 A77 3.14184 -0.00000 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-0.00026 D110 3.14140 -0.00000 -0.00000 0.00000 0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-9.490557D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733252 5.276107 7.319205 2 9 0 -1.124125 7.878329 3.771842 3 9 0 3.834267 9.718497 3.961295 4 8 0 3.139158 5.677381 4.877612 5 1 0 3.376265 5.429700 3.957913 6 7 0 5.318361 7.406720 0.969484 7 7 0 4.494892 6.002086 2.518928 8 7 0 4.996972 7.113131 3.110068 9 7 0 2.017028 7.547517 8.471827 10 7 0 -0.448369 9.374288 15.437602 11 6 0 4.707957 6.228371 1.237025 12 6 0 5.478145 7.936512 2.169333 13 6 0 4.934105 7.260003 4.554917 14 6 0 3.530498 6.987231 5.059297 15 6 0 2.380857 8.044491 4.920579 16 6 0 1.044655 7.520233 4.566582 17 6 0 0.090949 8.347769 4.105477 18 6 0 0.283556 9.778288 4.193675 19 6 0 1.559021 10.217549 4.182551 20 6 0 2.589644 9.395840 4.384421 21 6 0 3.039714 7.615071 6.291402 22 6 0 2.290622 6.927843 7.363304 23 6 0 1.090220 5.482055 8.895661 24 6 0 1.333299 6.743638 9.357390 25 6 0 0.942629 7.293542 10.668640 26 6 0 0.246565 6.522468 11.606385 27 6 0 -0.113318 7.052180 12.832528 28 6 0 0.220992 8.374228 13.142786 29 6 0 0.916070 9.154793 12.215161 30 6 0 1.270824 8.614321 10.991126 31 6 0 -0.149458 8.927606 14.412423 32 1 0 4.412996 5.519300 0.476835 33 1 0 5.925064 8.892349 2.399113 34 1 0 0.837721 6.466669 4.694961 35 1 0 -0.579298 10.398536 4.430220 36 1 0 3.646799 8.420226 6.691240 37 1 0 0.580699 4.667190 9.387368 38 1 0 -0.020365 5.496232 11.383029 39 1 0 -0.652335 6.446751 13.551802 40 1 0 1.175001 10.179356 12.455901 41 1 0 1.809172 9.212574 10.267167 42 1 0 5.278854 8.256574 4.810861 43 1 0 5.595445 6.522450 5.016064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245945 0.000000 3 F 5.951862 5.292236 0.000000 4 O 2.845869 4.923665 4.201600 0.000000 5 H 3.744513 5.126784 4.313184 0.981536 0.000000 6 N 7.596807 7.041396 4.061746 4.797187 4.075665 7 N 5.585371 6.055034 4.040862 2.739862 1.910400 8 N 5.634125 6.204136 2.977315 2.938889 2.485854 9 N 2.562883 5.662697 5.325450 4.204161 5.167988 10 N 9.352161 11.780683 12.254186 11.749505 12.726778 11 C 6.837295 6.569691 4.512866 4.002324 3.132811 12 C 6.900954 6.794217 3.014786 4.231939 3.728407 13 C 4.671466 6.139844 2.757938 2.414676 2.476547 14 C 3.356371 4.910917 2.959341 1.379081 1.913828 15 C 3.719778 3.692168 2.415558 2.485976 2.958833 16 C 3.617624 2.337403 3.602869 2.807096 3.190174 17 C 4.739231 1.344653 3.988998 4.125378 4.396613 18 C 5.669232 2.401948 3.558809 5.043776 5.341409 19 C 5.855494 3.583282 2.339818 4.857270 5.126045 20 C 5.130162 4.058346 1.353599 3.791061 4.065827 21 C 2.869491 4.873914 3.238073 2.400695 3.214699 22 C 1.743800 5.046040 4.663073 2.909009 3.875531 23 C 1.714968 6.074452 7.058697 4.514534 5.441517 24 C 2.543188 6.206835 6.649997 4.946356 5.920684 25 C 3.989215 7.223522 7.696132 6.400994 7.377693 26 C 4.705695 8.068285 9.029597 7.372764 8.335964 27 C 6.079554 9.154249 10.069332 8.703411 9.673078 28 C 6.767523 9.479970 9.958041 9.170702 10.148295 29 C 6.299394 8.779600 8.772681 8.418678 9.386747 30 C 4.984026 7.641697 7.563661 7.035008 8.002549 31 C 8.197059 10.736523 11.212566 10.596772 11.574233 32 H 7.352429 6.861618 5.487226 4.584157 3.633282 33 H 7.406470 7.252840 2.737584 4.923439 4.573420 34 H 3.017626 2.587232 4.482404 2.439867 2.839499 35 H 6.319288 2.661154 4.490200 6.026308 6.368586 36 H 3.733830 5.619453 3.028737 3.327183 4.060482 37 H 2.444679 6.689691 8.095905 5.282433 6.154316 38 H 4.431511 8.051263 9.368450 7.234352 8.165408 39 H 6.775448 9.895434 11.082046 9.497838 10.454986 40 H 7.123141 9.273273 8.913048 9.030845 9.981013 41 H 4.918538 7.250771 6.642363 6.581319 7.521476 42 H 5.267472 6.497751 2.223919 3.351864 3.512631 43 H 4.666302 6.967002 3.798553 2.601281 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197791 6.630624 6.149571 0.000000 10 N 15.698820 14.237266 13.665017 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431814 12 C 1.321305 2.197955 1.339576 7.200839 14.602662 13 C 3.608948 2.433211 1.453655 4.892258 12.323719 14 C 4.483190 2.890336 2.442518 3.774901 11.368318 15 C 4.964557 3.795851 3.315032 3.604265 10.971813 16 C 5.587178 4.289731 4.231782 4.024574 11.128600 17 C 6.168133 5.235846 5.155990 4.838925 11.391298 18 C 6.431874 5.899138 5.522098 5.126778 11.274965 19 C 5.688339 5.399733 4.754697 5.073139 11.463720 20 C 4.802530 4.315971 3.553867 4.522286 11.463106 21 C 5.792966 4.353255 3.768779 2.409295 9.945579 22 C 7.090660 5.402205 5.044669 1.299105 8.870257 23 C 9.187262 7.247410 7.169115 2.303202 7.766191 24 C 9.310067 7.570346 7.251762 1.377653 6.860295 25 C 10.641121 8.983554 8.579176 2.458622 5.385850 26 C 11.817304 10.044947 9.752059 3.743090 4.826389 27 C 13.052227 11.344983 10.983852 4.878467 3.505832 28 C 13.232857 11.694428 11.182834 5.072184 2.591206 29 C 12.202507 10.805761 10.184540 4.219951 3.506280 30 C 10.875393 9.433797 8.845837 2.835799 4.827455 31 C 14.591872 13.099003 12.550749 6.472170 1.157525 32 H 2.150521 2.099984 3.132929 8.589193 16.196246 33 H 2.149191 3.226975 2.128950 7.345691 14.520851 34 H 5.902458 4.280872 4.497686 4.101672 11.203241 35 H 7.463916 6.980631 6.605413 5.586037 11.055709 36 H 6.046470 4.896412 4.044287 2.566762 9.704612 37 H 10.040480 8.017377 8.055470 3.346273 7.734409 38 H 11.857229 9.960710 9.809686 4.102906 5.626906 39 H 13.960139 12.182610 11.890692 5.843229 3.488311 40 H 12.521690 11.278950 10.552431 4.848550 3.489127 41 H 10.100615 8.806562 8.111338 2.457410 5.644116 42 H 3.934462 3.309119 2.068724 4.954285 12.123448 43 H 4.151327 2.778072 2.083241 5.079186 12.380191 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070877 3.611974 1.516218 0.000000 15 C 4.720408 4.144177 2.695960 1.568029 0.000000 16 C 5.116116 5.057264 3.898163 2.589647 1.478376 17 C 5.834092 5.739309 4.984113 3.819860 2.449499 18 C 6.396797 5.871444 5.300930 4.368287 2.816579 19 C 5.874135 4.961422 4.502991 3.884631 2.437680 20 C 4.942289 3.921696 3.176061 2.672463 1.468741 21 C 5.500246 4.800075 2.594257 1.467357 1.580396 22 C 6.622995 6.176977 3.871094 2.617110 2.687369 23 C 8.502924 8.397722 6.064537 4.789384 4.902357 24 C 8.808754 8.382771 6.024631 4.833283 4.740769 25 C 10.211153 9.655181 7.301411 6.185112 5.972657 26 C 11.292216 10.882413 8.499423 7.339250 7.181349 27 C 12.584874 12.072706 9.697345 8.585146 8.354911 28 C 12.902895 12.175628 9.859331 8.844172 8.507552 29 C 11.977555 11.100243 8.855177 7.920855 7.522586 30 C 10.613629 9.797194 7.528518 6.552873 6.197453 31 C 14.299352 13.510938 11.215789 10.236606 9.862936 32 H 1.080589 3.137197 4.464567 4.892094 5.500276 33 H 3.150964 1.079889 2.879938 4.054627 4.431484 34 H 5.195464 5.483865 4.174848 2.766726 2.218490 35 H 7.452639 6.918511 6.345356 5.378026 3.813725 36 H 5.973169 4.902596 2.750845 2.174911 2.208852 37 H 9.268206 9.315228 7.001957 5.728534 5.882086 38 H 11.217596 11.003671 8.618630 7.404141 7.350018 39 H 13.432578 13.013945 10.621376 9.482133 9.287144 40 H 12.407871 11.373693 9.223830 8.393318 7.924193 41 H 9.942429 8.981348 6.797612 5.919208 5.502477 42 H 4.148715 2.668301 1.085132 2.174787 2.907817 43 H 3.892975 3.180755 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638988 3.743037 4.083672 3.662321 2.647692 22 C 3.118495 4.179495 4.711677 4.634069 3.879969 23 C 4.785099 5.670689 6.420046 6.697617 6.157699 24 C 4.861919 5.630209 6.080708 6.236823 5.774339 25 C 6.107120 6.701631 6.966600 7.141366 6.828156 26 C 7.154811 7.721371 8.096296 8.395802 8.118069 27 C 8.359775 8.825060 9.067467 9.361537 9.174380 28 C 8.657887 9.038283 9.058801 9.245213 9.130342 29 C 7.822345 8.191403 8.070506 8.128078 8.011207 30 C 6.520962 6.991088 6.966697 7.000721 6.782227 31 C 10.017345 10.326042 10.263234 10.451466 10.405899 32 H 5.663522 6.312478 7.000440 6.629559 5.798397 33 H 5.513530 6.102879 5.985979 4.898891 3.914074 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477831 4.397213 4.403812 3.725950 2.718604 37 H 5.620951 6.456384 7.292878 7.671618 7.171155 38 H 7.189910 7.817060 8.373482 8.753981 8.426126 39 H 9.206863 9.664336 9.977454 10.338853 10.161123 40 H 8.326421 8.617393 8.319851 8.282346 8.231883 41 H 5.995429 6.454967 6.287674 6.172123 5.937122 42 H 4.304684 5.236434 5.258282 4.251747 2.951547 43 H 4.680523 5.870301 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365238 0.000000 25 C 4.864294 3.588324 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975517 4.405987 3.776835 2.419854 28 C 7.447346 6.306965 5.211362 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120047 4.128594 3.772887 2.484442 1.398630 31 C 8.822956 7.722896 6.621426 5.702775 4.228325 32 H 6.331458 7.342474 9.050904 9.478808 10.911658 33 H 5.010648 6.458455 8.786976 8.609232 9.786006 34 H 2.952326 3.073053 4.321932 4.696866 6.031547 35 H 4.930408 5.374489 6.848302 6.425987 7.132681 36 H 1.084756 2.125581 4.475312 3.907887 4.939804 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869495 5.064266 4.650159 3.401998 40 H 6.932082 6.144225 5.894670 4.629254 3.402385 41 H 4.457909 3.726152 4.039145 2.673909 2.143539 42 H 2.759941 4.148496 6.475198 6.207036 7.351452 43 H 3.058116 4.073787 6.035789 6.087851 7.361718 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717610 32 H 11.926122 13.247656 13.643674 12.776291 11.401874 33 H 11.074094 12.194442 12.175031 11.023325 9.775579 34 H 6.936884 8.213847 8.682446 7.986585 6.666459 35 H 8.197762 9.056159 8.980372 8.024234 7.046408 36 H 6.270705 7.329765 7.304842 6.205657 4.916498 37 H 2.911656 4.247230 5.289110 5.314834 4.316035 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631929 9.740288 9.747655 8.640852 7.374819 43 H 8.487807 9.693694 9.917532 8.980689 7.666788 31 32 33 34 35 31 C 0.000000 32 H 15.054340 0.000000 33 H 13.461823 4.166409 0.000000 34 H 10.072725 5.610053 6.085713 0.000000 35 H 10.099148 8.022419 6.978590 4.187793 0.000000 36 H 8.618914 6.900816 4.882186 3.961368 5.185153 37 H 6.628382 9.737053 9.759606 5.032183 7.665979 38 H 4.579107 11.772863 11.295685 6.812365 8.525641 39 H 2.673611 14.052491 13.176707 8.981330 9.941087 40 H 2.673770 13.255141 11.196360 8.609878 8.218100 41 H 4.593537 10.782893 8.885346 6.287542 6.417262 42 H 11.050196 5.198669 2.576495 4.789661 6.249067 43 H 11.272988 4.796780 3.545913 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634058 2.243045 0.000000 39 H 8.333335 4.693583 2.450805 0.000000 40 H 6.514265 6.336645 4.950920 4.297965 0.000000 41 H 4.097797 4.789959 4.289936 4.949507 2.475358 42 H 2.495237 7.476680 8.882263 10.717206 8.887370 43 H 3.194525 6.906372 8.551532 10.578248 9.394918 41 42 43 41 H 0.000000 42 H 6.536352 0.000000 43 H 7.010472 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202190 0.0637652 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4150875833 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3170. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2867 931. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3170. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3308 1211. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 A.U. after 1 cycles NFock= 1 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 -0.000000990 0.000000147 -0.000000507 2 9 0.000000599 0.000001881 -0.000000524 3 9 0.000001395 -0.000000045 0.000000739 4 8 -0.000000431 -0.000000009 -0.000000204 5 1 -0.000000385 0.000000069 -0.000000215 6 7 0.000000813 -0.000000140 0.000000537 7 7 0.000000113 -0.000000211 0.000000049 8 7 0.000000435 -0.000000388 0.000000425 9 7 -0.000000206 -0.000000238 -0.000000085 10 7 -0.000000596 -0.000000581 -0.000000031 11 6 0.000000417 0.000000113 0.000000124 12 6 0.000000867 -0.000000394 0.000000461 13 6 0.000000235 -0.000000671 0.000000417 14 6 0.000000039 -0.000000161 0.000000128 15 6 0.000000430 0.000000234 0.000000157 16 6 0.000000352 0.000000935 -0.000000164 17 6 0.000000856 0.000001365 -0.000000164 18 6 0.000001257 0.000001225 0.000000077 19 6 0.000001468 0.000000854 0.000000365 20 6 0.000001111 0.000000202 0.000000429 21 6 0.000000078 -0.000000230 0.000000139 22 6 -0.000000330 -0.000000144 -0.000000138 23 6 -0.000001172 0.000000030 -0.000000592 24 6 -0.000000776 -0.000000143 -0.000000260 25 6 -0.000000735 -0.000000215 -0.000000250 26 6 -0.000001310 -0.000000088 -0.000000551 27 6 -0.000001250 -0.000000145 -0.000000498 28 6 -0.000000683 -0.000000404 -0.000000142 29 6 -0.000000125 -0.000000566 0.000000174 30 6 -0.000000143 -0.000000444 0.000000104 31 6 -0.000000679 -0.000000524 -0.000000199 32 1 0.000000205 0.000000319 -0.000000020 33 1 0.000001233 -0.000000646 0.000000867 34 1 -0.000000090 0.000000979 -0.000000422 35 1 0.000001533 0.000001570 0.000000067 36 1 0.000000364 -0.000000557 0.000000393 37 1 -0.000001576 0.000000158 -0.000000801 38 1 -0.000001615 0.000000041 -0.000000778 39 1 -0.000001567 -0.000000117 -0.000000696 40 1 0.000000207 -0.000000684 0.000000354 41 1 0.000000164 -0.000000512 0.000000267 42 1 0.000000606 -0.000000843 0.000000622 43 1 -0.000000119 -0.000001023 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001881 RMS 0.000000657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000544 RMS 0.000000112 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 108 163 DE= -2.64D-11 DEPred=-9.49D-12 R= 2.78D+00 Trust test= 2.78D+00 RLast= 8.20D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00204 0.00229 0.00435 0.00927 0.01067 Eigenvalues --- 0.01197 0.01538 0.01591 0.01705 0.01834 Eigenvalues --- 0.01886 0.01965 0.02044 0.02064 0.02112 Eigenvalues --- 0.02133 0.02164 0.02171 0.02186 0.02218 Eigenvalues --- 0.02227 0.02235 0.02281 0.02333 0.02443 Eigenvalues --- 0.02519 0.02551 0.02591 0.02654 0.03116 Eigenvalues --- 0.03430 0.03849 0.04298 0.05512 0.05625 Eigenvalues --- 0.05884 0.05971 0.06613 0.06710 0.07555 Eigenvalues --- 0.07756 0.08693 0.09165 0.10471 0.12758 Eigenvalues --- 0.13306 0.14637 0.15801 0.15894 0.15978 Eigenvalues --- 0.15999 0.16012 0.16015 0.16041 0.16159 Eigenvalues --- 0.16855 0.17819 0.20030 0.21007 0.21765 Eigenvalues --- 0.22028 0.22662 0.22909 0.23244 0.23990 Eigenvalues --- 0.24119 0.24380 0.24554 0.24708 0.24998 Eigenvalues --- 0.25299 0.25851 0.26461 0.27686 0.28648 Eigenvalues --- 0.29625 0.29847 0.31064 0.32019 0.32457 Eigenvalues --- 0.33192 0.33948 0.34508 0.35048 0.35162 Eigenvalues --- 0.35326 0.35380 0.35424 0.35480 0.35542 Eigenvalues --- 0.35603 0.35716 0.35900 0.35979 0.36019 Eigenvalues --- 0.36167 0.36387 0.36677 0.40851 0.42388 Eigenvalues --- 0.42757 0.43935 0.44585 0.46050 0.46696 Eigenvalues --- 0.46903 0.48149 0.48368 0.49345 0.50241 Eigenvalues --- 0.51352 0.51906 0.52456 0.52827 0.53934 Eigenvalues --- 0.56001 0.56766 0.57465 0.59505 0.60914 Eigenvalues --- 0.64966 0.67416 1.43527 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-3.43949787D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56998 0.43002 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000536 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 0.00000 0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 -0.00000 -0.00000 0.00000 0.00000 2.60609 R7 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 0.00000 -0.00000 0.00000 -0.00000 2.56053 R10 2.49263 0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 0.00000 -0.00000 0.00000 0.00000 2.53143 R12 2.74701 0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 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-0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 0.00000 0.00000 -0.00026 D110 3.14140 0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 0.00000 0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-8.802738D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733244 5.276111 7.319202 2 9 0 -1.124127 7.878325 3.771837 3 9 0 3.834262 9.718498 3.961289 4 8 0 3.139158 5.677382 4.877613 5 1 0 3.376267 5.429700 3.957914 6 7 0 5.318369 7.406717 0.969487 7 7 0 4.494897 6.002085 2.518931 8 7 0 4.996975 7.113132 3.110070 9 7 0 2.017026 7.547519 8.471827 10 7 0 -0.448358 9.374283 15.437608 11 6 0 4.707965 6.228368 1.237028 12 6 0 5.478149 7.936511 2.169336 13 6 0 4.934103 7.260007 4.554919 14 6 0 3.530496 6.987233 5.059297 15 6 0 2.380855 8.044491 4.920576 16 6 0 1.044653 7.520232 4.566578 17 6 0 0.090947 8.347767 4.105473 18 6 0 0.283552 9.778286 4.193671 19 6 0 1.559016 10.217548 4.182547 20 6 0 2.589640 9.395840 4.384417 21 6 0 3.039710 7.615074 6.291401 22 6 0 2.290617 6.927846 7.363302 23 6 0 1.090213 5.482058 8.895658 24 6 0 1.333296 6.743640 9.357389 25 6 0 0.942628 7.293543 10.668640 26 6 0 0.246562 6.522469 11.606384 27 6 0 -0.113318 7.052180 12.832529 28 6 0 0.220997 8.374227 13.142788 29 6 0 0.916077 9.154790 12.215165 30 6 0 1.270828 8.614320 10.991129 31 6 0 -0.149449 8.927603 14.412428 32 1 0 4.413007 5.519296 0.476839 33 1 0 5.925066 8.892350 2.399115 34 1 0 0.837720 6.466667 4.694957 35 1 0 -0.579303 10.398533 4.430217 36 1 0 3.646793 8.420230 6.691238 37 1 0 0.580691 4.667193 9.387365 38 1 0 -0.020372 5.496235 11.383026 39 1 0 -0.652337 6.446751 13.551802 40 1 0 1.175012 10.179353 12.455907 41 1 0 1.809178 9.212572 10.267170 42 1 0 5.278850 8.256578 4.810863 43 1 0 5.595444 6.522455 5.016069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245940 0.000000 3 F 5.951862 5.292235 0.000000 4 O 2.845869 4.923667 4.201600 0.000000 5 H 3.744512 5.126786 4.313184 0.981536 0.000000 6 N 7.596807 7.041401 4.061746 4.797187 4.075665 7 N 5.585371 6.055037 4.040861 2.739861 1.910400 8 N 5.634126 6.204139 2.977315 2.938889 2.485854 9 N 2.562883 5.662701 5.325453 4.204161 5.167988 10 N 9.352161 11.780695 12.254192 11.749504 12.726778 11 C 6.837295 6.569696 4.512866 4.002324 3.132812 12 C 6.900954 6.794222 3.014787 4.231940 3.728407 13 C 4.671467 6.139845 2.757939 2.414676 2.476548 14 C 3.356371 4.910918 2.959341 1.379081 1.913828 15 C 3.719776 3.692168 2.415558 2.485976 2.958833 16 C 3.617620 2.337403 3.602869 2.807096 3.190175 17 C 4.739226 1.344653 3.988998 4.125379 4.396614 18 C 5.669227 2.401948 3.558809 5.043777 5.341411 19 C 5.855490 3.583281 2.339818 4.857270 5.126046 20 C 5.130160 4.058346 1.353599 3.791061 4.065827 21 C 2.869491 4.873914 3.238074 2.400695 3.214699 22 C 1.743800 5.046039 4.663075 2.909009 3.875531 23 C 1.714968 6.074450 7.058698 4.514534 5.441517 24 C 2.543188 6.206837 6.650000 4.946356 5.920684 25 C 3.989215 7.223527 7.696135 6.400993 7.377693 26 C 4.705695 8.068288 9.029599 7.372764 8.335964 27 C 6.079554 9.154255 10.069336 8.703410 9.673077 28 C 6.767523 9.479979 9.958046 9.170701 10.148295 29 C 6.299394 8.779612 8.772686 8.418677 9.386747 30 C 4.984026 7.641706 7.563666 7.035008 8.002548 31 C 8.197059 10.736533 11.212572 10.596772 11.574232 32 H 7.352428 6.861624 5.487225 4.584157 3.633282 33 H 7.406471 7.252843 2.737585 4.923439 4.573420 34 H 3.017623 2.587233 4.482403 2.439867 2.839499 35 H 6.319281 2.661154 4.490200 6.026308 6.368587 36 H 3.733831 5.619452 3.028740 3.327183 4.060482 37 H 2.444679 6.689688 8.095906 5.282433 6.154315 38 H 4.431511 8.051263 9.368452 7.234352 8.165408 39 H 6.775448 9.895438 11.082049 9.497837 10.454986 40 H 7.123141 9.273286 8.913054 9.030845 9.981012 41 H 4.918538 7.250782 6.642369 6.581318 7.521476 42 H 5.267474 6.497751 2.223920 3.351864 3.512631 43 H 4.666304 6.967003 3.798554 2.601281 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197792 6.630624 6.149570 0.000000 10 N 15.698821 14.237265 13.665015 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830940 15.431815 12 C 1.321305 2.197955 1.339576 7.200839 14.602662 13 C 3.608948 2.433211 1.453655 4.892256 12.323716 14 C 4.483191 2.890336 2.442518 3.774900 11.368317 15 C 4.964559 3.795852 3.315033 3.604267 10.971817 16 C 5.587181 4.289733 4.231783 4.024578 11.128607 17 C 6.168138 5.235849 5.155993 4.838928 11.391307 18 C 6.431880 5.899142 5.522100 5.126780 11.274974 19 C 5.688344 5.399735 4.754699 5.073140 11.463727 20 C 4.802532 4.315972 3.553868 4.522289 11.463111 21 C 5.792967 4.353255 3.768779 2.409295 9.945579 22 C 7.090660 5.402204 5.044669 1.299105 8.870257 23 C 9.187263 7.247410 7.169115 2.303202 7.766191 24 C 9.310068 7.570345 7.251762 1.377653 6.860295 25 C 10.641122 8.983553 8.579175 2.458622 5.385850 26 C 11.817305 10.044947 9.752059 3.743090 4.826389 27 C 13.052228 11.344983 10.983851 4.878467 3.505832 28 C 13.232858 11.694427 11.182833 5.072184 2.591206 29 C 12.202508 10.805760 10.184539 4.219951 3.506280 30 C 10.875394 9.433797 8.845836 2.835799 4.827455 31 C 14.591873 13.099002 12.550747 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589194 16.196247 33 H 2.149191 3.226975 2.128950 7.345691 14.520851 34 H 5.902460 4.280872 4.497686 4.101677 11.203249 35 H 7.463922 6.980635 6.605416 5.586038 11.055718 36 H 6.046471 4.896412 4.044287 2.566761 9.704611 37 H 10.040480 8.017376 8.055470 3.346273 7.734409 38 H 11.857230 9.960709 9.809685 4.102906 5.626906 39 H 13.960139 12.182610 11.890691 5.843229 3.488311 40 H 12.521691 11.278949 10.552430 4.848550 3.489127 41 H 10.100616 8.806561 8.111336 2.457410 5.644116 42 H 3.934462 3.309119 2.068724 4.954283 12.123444 43 H 4.151326 2.778073 2.083241 5.079183 12.380184 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070878 3.611974 1.516218 0.000000 15 C 4.720409 4.144178 2.695960 1.568028 0.000000 16 C 5.116118 5.057266 3.898163 2.589647 1.478376 17 C 5.834097 5.739313 4.984114 3.819860 2.449499 18 C 6.396803 5.871449 5.300930 4.368287 2.816579 19 C 5.874139 4.961426 4.502991 3.884631 2.437679 20 C 4.942290 3.921698 3.176061 2.672463 1.468741 21 C 5.500246 4.800076 2.594257 1.467357 1.580396 22 C 6.622995 6.176978 3.871093 2.617110 2.687369 23 C 8.502924 8.397722 6.064537 4.789384 4.902356 24 C 8.808754 8.382771 6.024629 4.833282 4.740770 25 C 10.211153 9.655182 7.301409 6.185112 5.972659 26 C 11.292217 10.882413 8.499421 7.339250 7.181350 27 C 12.584874 12.072706 9.697343 8.585146 8.354913 28 C 12.902896 12.175628 9.859328 8.844172 8.507555 29 C 11.977556 11.100243 8.855174 7.920855 7.522591 30 C 10.613630 9.797194 7.528515 6.552873 6.197458 31 C 14.299353 13.510937 11.215786 10.236605 9.862940 32 H 1.080589 3.137197 4.464567 4.892094 5.500277 33 H 3.150964 1.079889 2.879938 4.054627 4.431486 34 H 5.195464 5.483866 4.174848 2.766726 2.218490 35 H 7.452645 6.918516 6.345356 5.378025 3.813725 36 H 5.973169 4.902597 2.750844 2.174911 2.208852 37 H 9.268206 9.315228 7.001957 5.728534 5.882086 38 H 11.217596 11.003672 8.618629 7.404141 7.350018 39 H 13.432579 13.013945 10.621374 9.482133 9.287146 40 H 12.407871 11.373693 9.223825 8.393317 7.924198 41 H 9.942429 8.981348 6.797609 5.919207 5.502482 42 H 4.148715 2.668301 1.085132 2.174787 2.907817 43 H 3.892975 3.180755 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772645 2.378497 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638988 3.743036 4.083670 3.662320 2.647692 22 C 3.118496 4.179495 4.711675 4.634067 3.879970 23 C 4.785098 5.670687 6.420044 6.697615 6.157699 24 C 4.861922 5.630211 6.080709 6.236823 5.774340 25 C 6.107124 6.701635 6.966603 7.141368 6.828159 26 C 7.154814 7.721373 8.096297 8.395802 8.118071 27 C 8.359780 8.825065 9.067470 9.361540 9.174383 28 C 8.657893 9.038290 9.058808 9.245218 9.130347 29 C 7.822353 8.191412 8.070514 8.128085 8.011212 30 C 6.520969 6.991096 6.966704 7.000727 6.782232 31 C 10.017352 10.326050 10.263242 10.451472 10.405904 32 H 5.663525 6.312483 7.000446 6.629563 5.798399 33 H 5.513532 6.102883 5.985984 4.898895 3.914077 34 H 1.081342 2.108008 3.394880 3.853821 3.427202 35 H 3.307634 2.181819 1.088659 2.160210 3.324107 36 H 3.477831 4.397212 4.403811 3.725949 2.718605 37 H 5.620950 6.456381 7.292875 7.671615 7.171154 38 H 7.189911 7.817059 8.373480 8.753980 8.426127 39 H 9.206866 9.664339 9.977456 10.338855 10.161125 40 H 8.326430 8.617404 8.319862 8.282355 8.231890 41 H 5.995438 6.454976 6.287683 6.172130 5.937128 42 H 4.304684 5.236433 5.258282 4.251747 2.951547 43 H 4.680524 5.870302 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365238 0.000000 25 C 4.864294 3.588324 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975517 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211362 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120047 4.128594 3.772887 2.484442 1.398630 31 C 8.822956 7.722896 6.621426 5.702775 4.228325 32 H 6.331458 7.342474 9.050904 9.478808 10.911658 33 H 5.010649 6.458456 8.786977 8.609232 9.786006 34 H 2.952326 3.073054 4.321932 4.696869 6.031552 35 H 4.930406 5.374486 6.848297 6.425986 7.132683 36 H 1.084756 2.125581 4.475312 3.907887 4.939803 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869495 5.064265 4.650159 3.401998 40 H 6.932082 6.144225 5.894670 4.629254 3.402385 41 H 4.457909 3.726152 4.039145 2.673909 2.143539 42 H 2.759941 4.148495 6.475198 6.207035 7.351450 43 H 3.058115 4.073786 6.035789 6.087848 7.361714 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717610 32 H 11.926123 13.247657 13.643675 12.776292 11.401875 33 H 11.074094 12.194442 12.175031 11.023324 9.775578 34 H 6.936888 8.213853 8.682453 7.986594 6.666467 35 H 8.197762 9.056162 8.980379 8.024243 7.046416 36 H 6.270704 7.329764 7.304840 6.205655 4.916496 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631928 9.740286 9.747652 8.640849 7.374816 43 H 8.487803 9.693690 9.917526 8.980682 7.666782 31 32 33 34 35 31 C 0.000000 32 H 15.054342 0.000000 33 H 13.461822 4.166409 0.000000 34 H 10.072733 5.610054 6.085714 0.000000 35 H 10.099156 8.022425 6.978595 4.187793 0.000000 36 H 8.618912 6.900816 4.882187 3.961368 5.185151 37 H 6.628382 9.737053 9.759607 5.032183 7.665974 38 H 4.579107 11.772863 11.295685 6.812367 8.525638 39 H 2.673611 14.052492 13.176707 8.981334 9.941088 40 H 2.673770 13.255143 11.196359 8.609887 8.218112 41 H 4.593537 10.782894 8.885346 6.287551 6.417271 42 H 11.050193 5.198669 2.576495 4.789661 6.249066 43 H 11.272981 4.796780 3.545913 4.768875 7.314007 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634058 2.243045 0.000000 39 H 8.333334 4.693583 2.450805 0.000000 40 H 6.514263 6.336645 4.950920 4.297965 0.000000 41 H 4.097795 4.789959 4.289936 4.949507 2.475359 42 H 2.495237 7.476681 8.882263 10.717204 8.887365 43 H 3.194524 6.906372 8.551531 10.578244 9.394909 41 42 43 41 H 0.000000 42 H 6.536348 0.000000 43 H 7.010464 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202187 0.0637652 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4149292979 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2667. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 907 272. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2667. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2428 2011. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000893 0.000000235 -0.000000478 2 9 0.000000499 0.000001885 -0.000000500 3 9 0.000001390 -0.000000059 0.000000687 4 8 -0.000000447 0.000000002 -0.000000190 5 1 -0.000000398 0.000000096 -0.000000223 6 7 0.000000720 -0.000000219 0.000000648 7 7 -0.000000004 -0.000000354 -0.000000013 8 7 0.000000488 -0.000000354 0.000000532 9 7 -0.000000265 -0.000000175 -0.000000271 10 7 -0.000000714 -0.000000533 -0.000000077 11 6 0.000000434 0.000000312 0.000000025 12 6 0.000000993 -0.000000419 0.000000246 13 6 0.000000226 -0.000000692 0.000000549 14 6 0.000000011 -0.000000154 0.000000143 15 6 0.000000350 0.000000198 0.000000083 16 6 0.000000411 0.000000917 -0.000000167 17 6 0.000000987 0.000001454 -0.000000120 18 6 0.000001160 0.000001086 0.000000124 19 6 0.000001447 0.000001064 0.000000344 20 6 0.000001194 0.000000064 0.000000509 21 6 0.000000065 -0.000000303 0.000000210 22 6 -0.000000251 -0.000000171 -0.000000213 23 6 -0.000001158 -0.000000036 -0.000000603 24 6 -0.000000789 -0.000000185 -0.000000152 25 6 -0.000000714 -0.000000205 -0.000000221 26 6 -0.000001179 -0.000000156 -0.000000439 27 6 -0.000001124 -0.000000117 -0.000000450 28 6 -0.000000713 -0.000000381 -0.000000116 29 6 -0.000000313 -0.000000556 0.000000166 30 6 -0.000000249 -0.000000367 0.000000077 31 6 -0.000000571 -0.000000593 -0.000000273 32 1 0.000000182 0.000000340 0.000000011 33 1 0.000001246 -0.000000648 0.000000884 34 1 -0.000000094 0.000001042 -0.000000423 35 1 0.000001567 0.000001579 0.000000063 36 1 0.000000360 -0.000000577 0.000000361 37 1 -0.000001581 0.000000143 -0.000000787 38 1 -0.000001535 0.000000008 -0.000000749 39 1 -0.000001508 -0.000000141 -0.000000683 40 1 0.000000133 -0.000000664 0.000000307 41 1 0.000000117 -0.000000485 0.000000234 42 1 0.000000616 -0.000000841 0.000000612 43 1 -0.000000097 -0.000001041 0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001885 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000324 RMS 0.000000074 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 108 164 DE= 1.23D-11 DEPred=-8.80D-12 R=-1.39D+00 Trust test=-1.39D+00 RLast= 1.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00095 0.00264 0.00415 0.00921 0.01040 Eigenvalues --- 0.01203 0.01544 0.01576 0.01715 0.01835 Eigenvalues --- 0.01886 0.01968 0.02056 0.02063 0.02111 Eigenvalues --- 0.02134 0.02168 0.02172 0.02185 0.02218 Eigenvalues --- 0.02227 0.02235 0.02284 0.02337 0.02440 Eigenvalues --- 0.02513 0.02548 0.02592 0.02653 0.03100 Eigenvalues --- 0.03400 0.03837 0.04163 0.05533 0.05629 Eigenvalues --- 0.05891 0.05970 0.06615 0.06706 0.07553 Eigenvalues --- 0.07746 0.08700 0.09165 0.10480 0.12790 Eigenvalues --- 0.13293 0.14645 0.15825 0.15893 0.15983 Eigenvalues --- 0.15999 0.16013 0.16016 0.16040 0.16166 Eigenvalues --- 0.16913 0.17809 0.20044 0.21074 0.21793 Eigenvalues --- 0.22027 0.22665 0.22909 0.23271 0.23990 Eigenvalues --- 0.24138 0.24385 0.24612 0.24711 0.25001 Eigenvalues --- 0.25312 0.25852 0.26462 0.27734 0.28705 Eigenvalues --- 0.29651 0.29848 0.31076 0.32054 0.32456 Eigenvalues --- 0.33192 0.33948 0.34527 0.35050 0.35161 Eigenvalues --- 0.35330 0.35382 0.35426 0.35480 0.35542 Eigenvalues --- 0.35605 0.35725 0.35901 0.35982 0.36019 Eigenvalues --- 0.36168 0.36424 0.36679 0.40857 0.42395 Eigenvalues --- 0.42757 0.43945 0.44574 0.46050 0.46752 Eigenvalues --- 0.46903 0.48149 0.48374 0.49350 0.50267 Eigenvalues --- 0.51360 0.51967 0.52453 0.52828 0.53941 Eigenvalues --- 0.56060 0.56865 0.57660 0.59527 0.61024 Eigenvalues --- 0.64983 0.67423 1.44984 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-9.98515288D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74509 0.25491 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001930 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 -0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R4 2.55793 0.00000 -0.00000 0.00000 0.00000 2.55793 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 -0.00000 -0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 -0.00000 0.00000 2.49263 R11 2.53143 0.00000 -0.00000 0.00000 0.00000 2.53143 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 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0.00000 2.51989 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57993 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64456 0.00000 -0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 0.00000 -0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 -0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 -0.00000 0.00000 0.00000 2.04780 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 -0.00000 0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 -0.00000 -0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55365 0.00000 -0.00000 -0.00000 -0.00000 1.55365 A2 1.86980 -0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79679 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-0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 -0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.539844D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733275 5.276096 7.319217 2 9 0 -1.124115 7.878324 3.771845 3 9 0 3.834279 9.718500 3.961324 4 8 0 3.139161 5.677377 4.877611 5 1 0 3.376265 5.429699 3.957910 6 7 0 5.318331 7.406737 0.969477 7 7 0 4.494881 6.002091 2.518919 8 7 0 4.996965 7.113133 3.110062 9 7 0 2.017036 7.547512 8.471830 10 7 0 -0.448396 9.374301 15.437588 11 6 0 4.707932 6.228386 1.237015 12 6 0 5.478127 7.936521 2.169328 13 6 0 4.934109 7.259996 4.554913 14 6 0 3.530504 6.987225 5.059299 15 6 0 2.380864 8.044489 4.920588 16 6 0 1.044662 7.520232 4.566593 17 6 0 0.090959 8.347766 4.105481 18 6 0 0.283566 9.778285 4.193672 19 6 0 1.559031 10.217549 4.182554 20 6 0 2.589651 9.395838 4.384434 21 6 0 3.039726 7.615063 6.291407 22 6 0 2.290636 6.927835 7.363310 23 6 0 1.090239 5.482046 8.895670 24 6 0 1.333309 6.743633 9.357394 25 6 0 0.942632 7.293541 10.668641 26 6 0 0.246558 6.522471 11.606383 27 6 0 -0.113332 7.052187 12.832522 28 6 0 0.220980 8.374235 13.142779 29 6 0 0.916068 9.154794 12.215158 30 6 0 1.270829 8.614319 10.991127 31 6 0 -0.149477 8.927617 14.412412 32 1 0 4.412964 5.519320 0.476823 33 1 0 5.925045 8.892358 2.399109 34 1 0 0.837726 6.466668 4.694978 35 1 0 -0.579291 10.398533 4.430207 36 1 0 3.646814 8.420217 6.691244 37 1 0 0.580722 4.667180 9.387379 38 1 0 -0.020376 5.496236 11.383026 39 1 0 -0.652357 6.446761 13.551793 40 1 0 1.175001 10.179358 12.455898 41 1 0 1.809184 9.212568 10.267170 42 1 0 5.278864 8.256563 4.810861 43 1 0 5.595450 6.522437 5.016049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245962 0.000000 3 F 5.951858 5.292241 0.000000 4 O 2.845870 4.923658 4.201601 0.000000 5 H 3.744514 5.126774 4.313189 0.981536 0.000000 6 N 7.596805 7.041361 4.061749 4.797185 4.075664 7 N 5.585373 6.055013 4.040869 2.739863 1.910401 8 N 5.634125 6.204119 2.977318 2.938889 2.485853 9 N 2.562883 5.662696 5.325432 4.204162 5.167989 10 N 9.352162 11.780666 12.254159 11.749507 12.726779 11 C 6.837295 6.569660 4.512873 4.002323 3.132811 12 C 6.900952 6.794192 3.014786 4.231938 3.728406 13 C 4.671464 6.139837 2.757936 2.414675 2.476545 14 C 3.356370 4.910914 2.959339 1.379081 1.913828 15 C 3.719783 3.692167 2.415557 2.485977 2.958834 16 C 3.617633 2.337402 3.602873 2.807093 3.190171 17 C 4.739247 1.344653 3.989002 4.125373 4.396605 18 C 5.669249 2.401948 3.558809 5.043773 5.341402 19 C 5.855508 3.583284 2.339818 4.857271 5.126043 20 C 5.130166 4.058346 1.353599 3.791061 4.065827 21 C 2.869490 4.873918 3.238062 2.400695 3.214698 22 C 1.743800 5.046045 4.663062 2.909010 3.875532 23 C 1.714968 6.074462 7.058687 4.514535 5.441519 24 C 2.543188 6.206837 6.649982 4.946358 5.920686 25 C 3.989216 7.223517 7.696112 6.400996 7.377695 26 C 4.705696 8.068275 9.029577 7.372767 8.335967 27 C 6.079555 9.154237 10.069310 8.703414 9.673080 28 C 6.767524 9.479958 9.958016 9.170704 10.148297 29 C 6.299394 8.779593 8.772656 8.418679 9.386748 30 C 4.984026 7.641693 7.563638 7.035010 8.002549 31 C 8.197060 10.736508 11.212540 10.596774 11.574234 32 H 7.352431 6.861583 5.487234 4.584157 3.633283 33 H 7.406466 7.252815 2.737577 4.923437 4.573418 34 H 3.017632 2.587232 4.482408 2.439864 2.839499 35 H 6.319312 2.661151 4.490200 6.026307 6.368579 36 H 3.733829 5.619457 3.028720 3.327183 4.060481 37 H 2.444679 6.689705 8.095896 5.282434 6.154318 38 H 4.431512 8.051253 9.368433 7.234356 8.165411 39 H 6.775449 9.895418 11.082024 9.497841 10.454989 40 H 7.123141 9.273266 8.913021 9.030846 9.981013 41 H 4.918537 7.250772 6.642339 6.581319 7.521476 42 H 5.267469 6.497750 2.223915 3.351863 3.512630 43 H 4.666298 6.966996 3.798550 2.601278 2.690449 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197785 6.630625 6.149571 0.000000 10 N 15.698812 14.237268 13.665019 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830936 15.431810 12 C 1.321305 2.197955 1.339577 7.200834 14.602658 13 C 3.608949 2.433211 1.453655 4.892262 12.323728 14 C 4.483187 2.890336 2.442517 3.774900 11.368318 15 C 4.964547 3.795849 3.315029 3.604258 10.971800 16 C 5.587161 4.289723 4.231774 4.024566 11.128582 17 C 6.168102 5.235828 5.155975 4.838924 11.391283 18 C 6.431838 5.899119 5.522081 5.126783 11.274955 19 C 5.688310 5.399720 4.754685 5.073141 11.463708 20 C 4.802515 4.315966 3.553861 4.522279 11.463089 21 C 5.792960 4.353254 3.768777 2.409295 9.945578 22 C 7.090655 5.402205 5.044668 1.299105 8.870257 23 C 9.187259 7.247412 7.169116 2.303202 7.766192 24 C 9.310063 7.570348 7.251763 1.377653 6.860295 25 C 10.641115 8.983556 8.579177 2.458622 5.385850 26 C 11.817300 10.044951 9.752062 3.743090 4.826389 27 C 13.052222 11.344987 10.983855 4.878467 3.505831 28 C 13.232850 11.694430 11.182836 5.072184 2.591206 29 C 12.202498 10.805762 10.184541 4.219951 3.506280 30 C 10.875385 9.433798 8.845837 2.835799 4.827455 31 C 14.591865 13.099005 12.550751 6.472170 1.157525 32 H 2.150521 2.099984 3.132929 8.589189 16.196240 33 H 2.149191 3.226975 2.128950 7.345685 14.520845 34 H 5.902449 4.280869 4.497682 4.101660 11.203219 35 H 7.463876 6.980612 6.605397 5.586050 11.055705 36 H 6.046464 4.896411 4.044285 2.566765 9.704616 37 H 10.040478 8.017380 8.055471 3.346273 7.734410 38 H 11.857226 9.960714 9.809690 4.102907 5.626905 39 H 13.960134 12.182614 11.890696 5.843229 3.488311 40 H 12.521680 11.278950 10.552431 4.848549 3.489127 41 H 10.100606 8.806562 8.111336 2.457409 5.644116 42 H 3.934463 3.309120 2.068724 4.954288 12.123455 43 H 4.151329 2.778070 2.083241 5.079198 12.380213 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070876 3.611971 1.516218 0.000000 15 C 4.720401 4.144168 2.695961 1.568030 0.000000 16 C 5.116101 5.057251 3.898160 2.589646 1.478375 17 C 5.834064 5.739285 4.984108 3.819858 2.449498 18 C 6.396766 5.871416 5.300927 4.368287 2.816579 19 C 5.874113 4.961399 4.502990 3.884634 2.437682 20 C 4.942278 3.921683 3.176062 2.672464 1.468741 21 C 5.500242 4.800070 2.594258 1.467356 1.580396 22 C 6.622993 6.176973 3.871095 2.617110 2.687368 23 C 8.502924 8.397719 6.064538 4.789384 4.902356 24 C 8.808752 8.382768 6.024634 4.833283 4.740764 25 C 10.211150 9.655178 7.301417 6.185113 5.972649 26 C 11.292215 10.882411 8.499430 7.339251 7.181340 27 C 12.584872 12.072703 9.697353 8.585147 8.354901 28 C 12.902891 12.175624 9.859339 8.844172 8.507541 29 C 11.977550 11.100237 8.855183 7.920855 7.522576 30 C 10.613625 9.797188 7.528523 6.552873 6.197445 31 C 14.299348 13.510933 11.215797 10.236606 9.862924 32 H 1.080589 3.137197 4.464567 4.892093 5.500269 33 H 3.150964 1.079889 2.879939 4.054623 4.431474 34 H 5.195457 5.483858 4.174846 2.766725 2.218489 35 H 7.452605 6.918481 6.345356 5.378029 3.813727 36 H 5.973165 4.902590 2.750845 2.174910 2.208851 37 H 9.268207 9.315226 7.001957 5.728534 5.882087 38 H 11.217597 11.003671 8.618637 7.404142 7.350010 39 H 13.432577 13.013944 10.621384 9.482134 9.287134 40 H 12.407864 11.373686 9.223835 8.393317 7.924182 41 H 9.942423 8.981341 6.797616 5.919207 5.502469 42 H 4.148715 2.668301 1.085132 2.174788 2.907820 43 H 3.892974 3.180758 1.092709 2.117050 3.557994 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411875 1.446118 0.000000 19 C 2.772649 2.378500 1.349032 0.000000 20 C 2.436816 2.723919 2.345354 1.333470 0.000000 21 C 2.638988 3.743041 4.083680 3.662329 2.647692 22 C 3.118495 4.179502 4.711687 4.634077 3.879968 23 C 4.785100 5.670698 6.420060 6.697627 6.157699 24 C 4.861914 5.630211 6.080715 6.236827 5.774333 25 C 6.107110 6.701627 6.966601 7.141364 6.828146 26 C 7.154798 7.721363 8.096293 8.395797 8.118058 27 C 8.359761 8.825050 9.067461 9.361530 9.174367 28 C 8.657872 9.038272 9.058796 9.245205 9.130327 29 C 7.822332 8.191395 8.070503 8.128073 8.011193 30 C 6.520952 6.991084 6.966699 7.000719 6.782216 31 C 10.017328 10.326029 10.263226 10.451455 10.405883 32 H 5.663508 6.312448 7.000406 6.629535 5.798387 33 H 5.513515 6.102855 5.985951 4.898866 3.914059 34 H 1.081342 2.108008 3.394879 3.853825 3.427203 35 H 3.307634 2.181817 1.088659 2.160209 3.324106 36 H 3.477831 4.397218 4.403823 3.725958 2.718603 37 H 5.620954 6.456395 7.292893 7.671629 7.171155 38 H 7.189898 7.817051 8.373478 8.753977 8.426116 39 H 9.206847 9.664323 9.977445 10.338844 10.161109 40 H 8.326408 8.617386 8.319849 8.282340 8.231869 41 H 5.995422 6.454967 6.287680 6.172124 5.937112 42 H 4.304685 5.236434 5.258285 4.251752 2.951551 43 H 4.680521 5.870297 6.284343 5.535454 4.205972 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890044 2.424744 0.000000 24 C 3.615456 2.219634 1.365238 0.000000 25 C 4.864294 3.588323 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507567 1.399438 27 C 7.283185 5.975517 4.405987 3.776835 2.419854 28 C 7.447346 6.306965 5.211362 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772888 2.484441 1.398630 31 C 8.822955 7.722896 6.621427 5.702775 4.228325 32 H 6.331454 7.342472 9.050904 9.478806 10.911655 33 H 5.010642 6.458449 8.786972 8.609227 9.786000 34 H 2.952322 3.073047 4.321928 4.696855 6.031532 35 H 4.930421 5.374506 6.848323 6.426002 7.132691 36 H 1.084756 2.125581 4.475312 3.907889 4.939807 37 H 4.931710 3.482991 1.079534 2.208833 2.944551 38 H 6.306999 4.852666 2.724079 2.737088 2.160564 39 H 8.228585 6.869495 5.064266 4.650159 3.401998 40 H 6.932081 6.144224 5.894670 4.629254 3.402385 41 H 4.457908 3.726152 4.039145 2.673909 2.143539 42 H 2.759941 4.148496 6.475198 6.207038 7.351455 43 H 3.058119 4.073792 6.035793 6.087861 7.361733 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421107 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717609 32 H 11.926120 13.247653 13.643669 12.776285 11.401869 33 H 11.074090 12.194438 12.175025 11.023317 9.775571 34 H 6.936866 8.213828 8.682427 7.986568 6.666444 35 H 8.197766 9.056160 8.980374 8.024240 7.046420 36 H 6.270708 7.329768 7.304845 6.205659 4.916500 37 H 2.911657 4.247232 5.289111 5.314835 4.316035 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631934 9.740294 9.747661 8.640857 7.374823 43 H 8.487823 9.693713 9.917551 8.980706 7.666803 31 32 33 34 35 31 C 0.000000 32 H 15.054335 0.000000 33 H 13.461817 4.166409 0.000000 34 H 10.072704 5.610047 6.085704 0.000000 35 H 10.099146 8.022380 6.978560 4.187792 0.000000 36 H 8.618917 6.900812 4.882179 3.961364 5.185170 37 H 6.628384 9.737054 9.759602 5.032181 7.666003 38 H 4.579107 11.772863 11.295682 6.812347 8.525644 39 H 2.673611 14.052489 13.176703 8.981309 9.941084 40 H 2.673770 13.255134 11.196351 8.609861 8.218107 41 H 4.593537 10.782887 8.885337 6.287530 6.417278 42 H 11.050203 5.198670 2.576496 4.789661 6.249072 43 H 11.273008 4.796779 3.545918 4.768871 7.314011 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634062 2.243047 0.000000 39 H 8.333339 4.693584 2.450805 0.000000 40 H 6.514267 6.336646 4.950920 4.297964 0.000000 41 H 4.097799 4.789959 4.289936 4.949507 2.475358 42 H 2.495237 7.476679 8.882269 10.717213 8.887374 43 H 3.194530 6.906374 8.551549 10.578267 9.394934 41 42 43 41 H 0.000000 42 H 6.536354 0.000000 43 H 7.010484 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202197 0.0637653 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4156624867 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000026 -0.000011 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1335. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 1211 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2929. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1211 319. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001041 0.000000016 -0.000000527 2 9 0.000000697 0.000001969 -0.000000449 3 9 0.000001229 -0.000000207 0.000000652 4 8 -0.000000434 -0.000000032 -0.000000151 5 1 -0.000000438 0.000000048 -0.000000278 6 7 0.000000986 -0.000000073 0.000000392 7 7 0.000000091 0.000000091 0.000000162 8 7 0.000000436 -0.000000491 0.000000213 9 7 -0.000000276 -0.000000213 0.000000207 10 7 -0.000000676 -0.000000465 0.000000188 11 6 0.000000328 -0.000000103 0.000000194 12 6 0.000000795 -0.000000379 0.000000828 13 6 0.000000279 -0.000000640 0.000000275 14 6 0.000000138 -0.000000149 0.000000123 15 6 0.000000640 0.000000333 0.000000156 16 6 0.000000288 0.000000842 -0.000000247 17 6 0.000000560 0.000001266 -0.000000229 18 6 0.000001474 0.000001533 0.000000070 19 6 0.000001521 0.000000435 0.000000508 20 6 0.000001142 0.000000541 0.000000354 21 6 0.000000151 -0.000000123 0.000000009 22 6 -0.000000433 -0.000000179 -0.000000035 23 6 -0.000001207 0.000000091 -0.000000505 24 6 -0.000000684 -0.000000142 -0.000000453 25 6 -0.000000724 -0.000000277 -0.000000299 26 6 -0.000001202 -0.000000146 -0.000000475 27 6 -0.000001158 -0.000000267 -0.000000482 28 6 -0.000000644 -0.000000355 -0.000000143 29 6 -0.000000216 -0.000000533 0.000000056 30 6 -0.000000236 -0.000000316 0.000000072 31 6 -0.000000651 -0.000000650 -0.000000409 32 1 0.000000205 0.000000291 -0.000000058 33 1 0.000001266 -0.000000683 0.000000826 34 1 -0.000000095 0.000000881 -0.000000434 35 1 0.000001470 0.000001563 0.000000132 36 1 0.000000367 -0.000000540 0.000000425 37 1 -0.000001551 0.000000191 -0.000000820 38 1 -0.000001554 0.000000034 -0.000000752 39 1 -0.000001520 -0.000000143 -0.000000669 40 1 0.000000161 -0.000000652 0.000000333 41 1 0.000000097 -0.000000516 0.000000272 42 1 0.000000605 -0.000000881 0.000000629 43 1 -0.000000185 -0.000000968 0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001969 RMS 0.000000658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000056 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 108 165 DE= -2.55D-11 DEPred=-1.54D-11 R= 1.65D+00 Trust test= 1.65D+00 RLast= 7.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00130 0.00253 0.00423 0.00922 0.01027 Eigenvalues --- 0.01203 0.01543 0.01573 0.01706 0.01834 Eigenvalues --- 0.01886 0.01965 0.02047 0.02063 0.02111 Eigenvalues --- 0.02134 0.02165 0.02171 0.02185 0.02218 Eigenvalues --- 0.02227 0.02235 0.02282 0.02334 0.02439 Eigenvalues --- 0.02513 0.02548 0.02592 0.02653 0.03098 Eigenvalues --- 0.03394 0.03849 0.04195 0.05520 0.05623 Eigenvalues --- 0.05885 0.05976 0.06612 0.06707 0.07554 Eigenvalues --- 0.07745 0.08695 0.09165 0.10473 0.12767 Eigenvalues --- 0.13308 0.14644 0.15811 0.15895 0.15982 Eigenvalues --- 0.15999 0.16012 0.16016 0.16041 0.16161 Eigenvalues --- 0.16870 0.17825 0.20037 0.21032 0.21780 Eigenvalues --- 0.22027 0.22684 0.22909 0.23269 0.23990 Eigenvalues --- 0.24123 0.24383 0.24575 0.24712 0.24998 Eigenvalues --- 0.25302 0.25850 0.26469 0.27679 0.28669 Eigenvalues --- 0.29622 0.29858 0.31072 0.32019 0.32491 Eigenvalues --- 0.33193 0.33953 0.34510 0.35050 0.35161 Eigenvalues --- 0.35327 0.35380 0.35426 0.35481 0.35542 Eigenvalues --- 0.35605 0.35721 0.35900 0.35982 0.36019 Eigenvalues --- 0.36170 0.36423 0.36679 0.40857 0.42393 Eigenvalues --- 0.42756 0.43926 0.44634 0.46051 0.46720 Eigenvalues --- 0.46903 0.48157 0.48369 0.49350 0.50235 Eigenvalues --- 0.51365 0.51919 0.52489 0.52839 0.53944 Eigenvalues --- 0.56038 0.56795 0.57537 0.59531 0.60985 Eigenvalues --- 0.64968 0.67420 1.43855 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-3.56700132D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.29545158D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002089 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 -0.00000 0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 0.00000 0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 -0.00000 0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 -0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96315 0.00000 0.00000 -0.00000 -0.00000 2.96314 R22 2.77290 -0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79372 0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 -0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98652 0.00000 0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 0.00000 0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 -0.00000 0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 0.00000 0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 -0.00000 0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57993 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 -0.00000 0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 -0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 -0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 -0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79617 0.00000 0.00000 0.00000 0.00000 1.79617 A5 1.90787 0.00000 0.00000 0.00000 0.00000 1.90787 A6 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 -0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 -0.00000 0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 -0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93104 0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88966 -0.00000 0.00000 -0.00000 -0.00000 1.88966 A17 1.90191 -0.00000 0.00000 0.00000 0.00000 1.90191 A18 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A19 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A20 1.90505 0.00000 0.00000 -0.00000 -0.00000 1.90505 A21 1.97114 0.00000 0.00000 0.00000 0.00000 1.97114 A22 2.00502 -0.00000 0.00000 0.00000 0.00000 2.00502 A23 2.00656 -0.00000 0.00000 -0.00000 -0.00000 2.00656 A24 2.12703 0.00000 0.00000 0.00000 0.00000 2.12703 A25 2.10828 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2.10873 A44 2.18930 0.00000 0.00000 -0.00000 -0.00000 2.18929 A45 2.02629 -0.00000 0.00000 0.00000 0.00000 2.02629 A46 2.14644 -0.00000 0.00000 0.00000 0.00000 2.14644 A47 1.92981 0.00000 0.00000 0.00000 0.00000 1.92981 A48 1.94080 -0.00000 0.00000 -0.00000 -0.00000 1.94080 A49 1.98896 0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19489 -0.00000 0.00000 0.00000 0.00000 2.19489 A51 2.09906 0.00000 0.00000 -0.00000 -0.00000 2.09906 A52 1.93382 0.00000 0.00000 -0.00000 -0.00000 1.93382 A53 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A54 2.24915 -0.00000 0.00000 0.00000 0.00000 2.24915 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 A57 2.21202 -0.00000 0.00000 -0.00000 -0.00000 2.21202 A58 2.12018 -0.00000 0.00000 -0.00000 -0.00000 2.12018 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07434 0.00000 0.00000 0.00000 0.00000 2.07434 A61 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A62 2.10157 -0.00000 0.00000 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0.00001 1.18541 D23 2.25194 0.00000 0.00000 0.00001 0.00001 2.25195 D24 0.09525 -0.00000 0.00000 0.00001 0.00001 0.09526 D25 -1.97485 0.00000 0.00000 0.00001 0.00001 -1.97484 D26 -0.00786 0.00000 0.00000 -0.00000 -0.00000 -0.00786 D27 -3.12538 0.00000 0.00000 0.00000 0.00000 -3.12538 D28 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D29 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D30 1.15003 -0.00000 0.00000 -0.00000 -0.00000 1.15002 D31 -1.34979 -0.00000 0.00000 -0.00001 -0.00001 -1.34979 D32 -2.65834 -0.00000 0.00000 -0.00001 -0.00001 -2.65835 D33 -3.01849 0.00000 0.00000 -0.00000 -0.00000 -3.01849 D34 0.76488 0.00000 0.00000 -0.00001 -0.00001 0.76488 D35 -0.54368 0.00000 0.00000 -0.00001 -0.00001 -0.54368 D36 -0.92345 -0.00000 0.00000 -0.00000 -0.00000 -0.92345 D37 2.85993 -0.00000 0.00000 -0.00001 -0.00001 2.85992 D38 1.55137 -0.00000 0.00000 -0.00001 -0.00001 1.55136 D39 -0.03814 -0.00000 0.00000 -0.00000 -0.00000 -0.03814 D40 -2.56368 -0.00000 0.00000 -0.00000 -0.00000 -2.56369 D41 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 D42 -0.07523 0.00000 0.00000 0.00000 0.00000 -0.07523 D43 0.10052 0.00000 0.00000 0.00000 0.00000 0.10053 D44 2.67384 -0.00000 0.00000 -0.00000 -0.00000 2.67384 D45 -2.36174 0.00000 0.00000 0.00000 0.00000 -2.36174 D46 0.21157 -0.00000 0.00000 0.00000 0.00000 0.21157 D47 -2.85262 -0.00000 0.00000 -0.00001 -0.00001 -2.85263 D48 0.30341 -0.00000 0.00000 -0.00001 -0.00001 0.30340 D49 -0.25727 -0.00000 0.00000 -0.00001 -0.00001 -0.25728 D50 2.89876 -0.00000 0.00000 -0.00001 -0.00001 2.89875 D51 2.32187 -0.00000 0.00000 -0.00002 -0.00002 2.32185 D52 -0.80528 -0.00000 0.00000 -0.00001 -0.00001 -0.80530 D53 0.03044 0.00000 0.00000 0.00002 0.00002 0.03046 D54 3.04215 0.00000 0.00000 0.00002 0.00002 3.04217 D55 -2.52107 0.00000 0.00000 0.00002 0.00002 -2.52106 D56 0.49064 0.00000 0.00000 0.00001 0.00001 0.49065 D57 1.19107 0.00000 0.00000 0.00002 0.00002 1.19109 D58 -2.08041 0.00000 0.00000 0.00002 0.00002 -2.08039 D59 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0.00000 -0.00002 -0.00002 1.24801 D78 -1.92068 -0.00000 0.00000 -0.00002 -0.00002 -1.92070 D79 -2.68760 -0.00000 0.00000 -0.00002 -0.00002 -2.68762 D80 0.42687 -0.00000 0.00000 -0.00002 -0.00002 0.42686 D81 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.13996 -0.00000 0.00000 0.00000 0.00000 3.13996 D84 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D85 3.14108 0.00000 0.00000 0.00002 0.00002 3.14110 D86 -0.00052 0.00000 0.00000 0.00002 0.00002 -0.00051 D87 -0.00123 0.00000 0.00000 0.00002 0.00002 -0.00121 D88 3.14036 -0.00000 0.00000 0.00002 0.00002 3.14037 D89 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D90 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D91 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D92 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14134 D93 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D94 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D95 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D96 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00023 0.00000 0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D100 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D103 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D104 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D105 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.162861D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733240 5.276112 7.319201 2 9 0 -1.124125 7.878329 3.771830 3 9 0 3.834265 9.718496 3.961289 4 8 0 3.139157 5.677382 4.877614 5 1 0 3.376264 5.429701 3.957915 6 7 0 5.318369 7.406716 0.969489 7 7 0 4.494895 6.002085 2.518932 8 7 0 4.996975 7.113130 3.110072 9 7 0 2.017025 7.547519 8.471827 10 7 0 -0.448357 9.374282 15.437610 11 6 0 4.707963 6.228369 1.237029 12 6 0 5.478151 7.936510 2.169337 13 6 0 4.934104 7.260005 4.554921 14 6 0 3.530496 6.987233 5.059298 15 6 0 2.380855 8.044491 4.920575 16 6 0 1.044653 7.520233 4.566574 17 6 0 0.090949 8.347769 4.105468 18 6 0 0.283555 9.778289 4.193667 19 6 0 1.559020 10.217549 4.182546 20 6 0 2.589642 9.395840 4.384417 21 6 0 3.039708 7.615075 6.291401 22 6 0 2.290615 6.927847 7.363302 23 6 0 1.090210 5.482059 8.895658 24 6 0 1.333295 6.743641 9.357389 25 6 0 0.942628 7.293543 10.668641 26 6 0 0.246570 6.522466 11.606389 27 6 0 -0.113309 7.052176 12.832533 28 6 0 0.220998 8.374225 13.142790 29 6 0 0.916071 9.154792 12.215163 30 6 0 1.270822 8.614322 10.991127 31 6 0 -0.149448 8.927601 14.412429 32 1 0 4.413003 5.519297 0.476840 33 1 0 5.925070 8.892347 2.399117 34 1 0 0.837719 6.466668 4.694952 35 1 0 -0.579300 10.398536 4.430211 36 1 0 3.646791 8.420231 6.691239 37 1 0 0.580688 4.667195 9.387364 38 1 0 -0.020358 5.496229 11.383033 39 1 0 -0.652323 6.446745 13.551808 40 1 0 1.175000 10.179356 12.455903 41 1 0 1.809165 9.212577 10.267166 42 1 0 5.278852 8.256576 4.810864 43 1 0 5.595443 6.522453 5.016070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245942 0.000000 3 F 5.951861 5.292234 0.000000 4 O 2.845868 4.923667 4.201599 0.000000 5 H 3.744511 5.126783 4.313182 0.981536 0.000000 6 N 7.596807 7.041396 4.061744 4.797188 4.075666 7 N 5.585370 6.055033 4.040858 2.739862 1.910401 8 N 5.634126 6.204137 2.977314 2.938889 2.485855 9 N 2.562883 5.662706 5.325453 4.204160 5.167987 10 N 9.352161 11.780703 12.254193 11.749503 12.726776 11 C 6.837294 6.569690 4.512863 4.002324 3.132812 12 C 6.900954 6.794219 3.014785 4.231940 3.728408 13 C 4.671467 6.139844 2.757938 2.414676 2.476549 14 C 3.356371 4.910918 2.959340 1.379081 1.913828 15 C 3.719776 3.692168 2.415558 2.485976 2.958831 16 C 3.617621 2.337403 3.602868 2.807097 3.190172 17 C 4.739227 1.344653 3.988997 4.125379 4.396611 18 C 5.669227 2.401948 3.558808 5.043777 5.341408 19 C 5.855489 3.583281 2.339818 4.857270 5.126043 20 C 5.130160 4.058346 1.353599 3.791061 4.065825 21 C 2.869491 4.873915 3.238074 2.400695 3.214698 22 C 1.743800 5.046042 4.663075 2.909008 3.875530 23 C 1.714968 6.074455 7.058698 4.514533 5.441515 24 C 2.543188 6.206843 6.650000 4.946355 5.920682 25 C 3.989215 7.223534 7.696137 6.400992 7.377691 26 C 4.705695 8.068301 9.029602 7.372763 8.335962 27 C 6.079554 9.154268 10.069338 8.703409 9.673076 28 C 6.767523 9.479987 9.958048 9.170700 10.148293 29 C 6.299394 8.779615 8.772688 8.418677 9.386746 30 C 4.984026 7.641708 7.563667 7.035007 8.002548 31 C 8.197058 10.736541 11.212573 10.596770 11.574231 32 H 7.352427 6.861616 5.487222 4.584157 3.633282 33 H 7.406471 7.252842 2.737585 4.923440 4.573421 34 H 3.017625 2.587233 4.482402 2.439868 2.839495 35 H 6.319282 2.661154 4.490200 6.026308 6.368584 36 H 3.733831 5.619452 3.028739 3.327183 4.060482 37 H 2.444679 6.689693 8.095906 5.282432 6.154314 38 H 4.431511 8.051280 9.368454 7.234350 8.165405 39 H 6.775447 9.895454 11.082052 9.497835 10.454984 40 H 7.123141 9.273286 8.913055 9.030844 9.981012 41 H 4.918538 7.250780 6.642369 6.581318 7.521476 42 H 5.267474 6.497752 2.223920 3.351864 3.512632 43 H 4.666304 6.967003 3.798553 2.601280 2.690457 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197791 6.630624 6.149570 0.000000 10 N 15.698820 14.237264 13.665015 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431814 12 C 1.321305 2.197955 1.339577 7.200839 14.602662 13 C 3.608948 2.433212 1.453655 4.892256 12.323715 14 C 4.483190 2.890336 2.442518 3.774900 11.368317 15 C 4.964557 3.795850 3.315032 3.604268 10.971819 16 C 5.587177 4.289729 4.231782 4.024581 11.128611 17 C 6.168133 5.235845 5.155991 4.838932 11.391313 18 C 6.431876 5.899138 5.522099 5.126784 11.274980 19 C 5.688340 5.399732 4.754698 5.073141 11.463731 20 C 4.802530 4.315969 3.553867 4.522290 11.463114 21 C 5.792966 4.353255 3.768779 2.409295 9.945579 22 C 7.090660 5.402204 5.044669 1.299105 8.870257 23 C 9.187262 7.247409 7.169115 2.303202 7.766191 24 C 9.310067 7.570344 7.251762 1.377653 6.860294 25 C 10.641121 8.983552 8.579175 2.458622 5.385850 26 C 11.817304 10.044946 9.752058 3.743090 4.826389 27 C 13.052227 11.344981 10.983850 4.878467 3.505832 28 C 13.232858 11.694426 11.182833 5.072184 2.591206 29 C 12.202507 10.805760 10.184540 4.219951 3.506280 30 C 10.875393 9.433797 8.845837 2.835799 4.827455 31 C 14.591873 13.099001 12.550747 6.472170 1.157526 32 H 2.150522 2.099984 3.132929 8.589193 16.196246 33 H 2.149191 3.226975 2.128950 7.345692 14.520851 34 H 5.902456 4.280869 4.497685 4.101681 11.203254 35 H 7.463919 6.980632 6.605414 5.586042 11.055725 36 H 6.046471 4.896412 4.044288 2.566760 9.704610 37 H 10.040479 8.017376 8.055470 3.346273 7.734409 38 H 11.857229 9.960707 9.809683 4.102906 5.626906 39 H 13.960139 12.182608 11.890689 5.843229 3.488312 40 H 12.521691 11.278949 10.552431 4.848550 3.489126 41 H 10.100616 8.806562 8.111338 2.457410 5.644116 42 H 3.934462 3.309119 2.068724 4.954284 12.123444 43 H 4.151327 2.778073 2.083241 5.079182 12.380183 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070877 3.611974 1.516218 0.000000 15 C 4.720407 4.144178 2.695960 1.568028 0.000000 16 C 5.116114 5.057265 3.898163 2.589648 1.478376 17 C 5.834091 5.739310 4.984114 3.819860 2.449499 18 C 6.396798 5.871447 5.300930 4.368287 2.816579 19 C 5.874135 4.961425 4.502990 3.884630 2.437679 20 C 4.942287 3.921696 3.176061 2.672463 1.468741 21 C 5.500245 4.800076 2.594258 1.467357 1.580395 22 C 6.622995 6.176978 3.871094 2.617110 2.687369 23 C 8.502923 8.397722 6.064537 4.789384 4.902357 24 C 8.808753 8.382771 6.024629 4.833282 4.740771 25 C 10.211152 9.655181 7.301409 6.185112 5.972661 26 C 11.292216 10.882412 8.499420 7.339249 7.181354 27 C 12.584873 12.072705 9.697341 8.585145 8.354916 28 C 12.902895 12.175628 9.859328 8.844171 8.507557 29 C 11.977555 11.100243 8.855175 7.920855 7.522591 30 C 10.613630 9.797194 7.528516 6.552873 6.197458 31 C 14.299352 13.510937 11.215785 10.236605 9.862941 32 H 1.080589 3.137197 4.464567 4.892094 5.500274 33 H 3.150964 1.079889 2.879938 4.054628 4.431486 34 H 5.195460 5.483864 4.174848 2.766727 2.218490 35 H 7.452641 6.918514 6.345356 5.378025 3.813725 36 H 5.973169 4.902597 2.750846 2.174911 2.208852 37 H 9.268205 9.315228 7.001957 5.728534 5.882086 38 H 11.217595 11.003670 8.618626 7.404140 7.350022 39 H 13.432577 13.013944 10.621372 9.482132 9.287150 40 H 12.407871 11.373694 9.223827 8.393318 7.924198 41 H 9.942429 8.981349 6.797611 5.919208 5.502481 42 H 4.148715 2.668300 1.085132 2.174787 2.907818 43 H 3.892975 3.180755 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772645 2.378497 1.349031 0.000000 20 C 2.436816 2.723919 2.345356 1.333469 0.000000 21 C 2.638989 3.743037 4.083670 3.662318 2.647692 22 C 3.118498 4.179497 4.711677 4.634068 3.879970 23 C 4.785101 5.670691 6.420047 6.697616 6.157700 24 C 4.861925 5.630215 6.080713 6.236825 5.774342 25 C 6.107128 6.701641 6.966608 7.141371 6.828161 26 C 7.154821 7.721383 8.096308 8.395809 8.118075 27 C 8.359787 8.825075 9.067480 9.361546 9.174387 28 C 8.657897 9.038296 9.058814 9.245221 9.130349 29 C 7.822355 8.191414 8.070516 8.128086 8.011213 30 C 6.520971 6.991098 6.966705 7.000727 6.782232 31 C 10.017356 10.326056 10.263248 10.451476 10.405907 32 H 5.663520 6.312476 7.000440 6.629559 5.798396 33 H 5.513532 6.102882 5.985983 4.898895 3.914077 34 H 1.081342 2.108008 3.394880 3.853821 3.427202 35 H 3.307634 2.181819 1.088659 2.160210 3.324108 36 H 3.477832 4.397212 4.403810 3.725947 2.718603 37 H 5.620953 6.456384 7.292877 7.671616 7.171155 38 H 7.189920 7.817072 8.373493 8.753988 8.426132 39 H 9.206875 9.664352 9.977468 10.338863 10.161130 40 H 8.326430 8.617404 8.319861 8.282353 8.231890 41 H 5.995436 6.454974 6.287679 6.172127 5.937126 42 H 4.304685 5.236434 5.258283 4.251747 2.951547 43 H 4.680524 5.870301 6.284344 5.535450 4.205969 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615457 2.219634 1.365238 0.000000 25 C 4.864294 3.588324 2.539039 1.474583 0.000000 26 C 6.102828 4.727181 3.023613 2.507566 1.399439 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120047 4.128594 3.772888 2.484442 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331457 7.342473 9.050903 9.478807 10.911657 33 H 5.010650 6.458456 8.786977 8.609233 9.786006 34 H 2.952327 3.073057 4.321936 4.696874 6.031557 35 H 4.930405 5.374487 6.848300 6.425991 7.132689 36 H 1.084756 2.125581 4.475312 3.907886 4.939802 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932082 6.144225 5.894670 4.629254 3.402385 41 H 4.457910 3.726153 4.039145 2.673910 2.143539 42 H 2.759942 4.148496 6.475199 6.207035 7.351450 43 H 3.058116 4.073786 6.035789 6.087847 7.361713 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406282 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452467 1.433680 2.452534 3.717609 32 H 11.926122 13.247656 13.643673 12.776291 11.401874 33 H 11.074094 12.194442 12.175032 11.023326 9.775580 34 H 6.936896 8.213860 8.682458 7.986596 6.666469 35 H 8.197774 9.056174 8.980386 8.024245 7.046416 36 H 6.270703 7.329763 7.304840 6.205655 4.916497 37 H 2.911655 4.247229 5.289109 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631926 9.740285 9.747652 8.640850 7.374818 43 H 8.487800 9.693686 9.917525 8.980683 7.666784 31 32 33 34 35 31 C 0.000000 32 H 15.054340 0.000000 33 H 13.461823 4.166409 0.000000 34 H 10.072737 5.610049 6.085714 0.000000 35 H 10.099163 8.022419 6.978594 4.187793 0.000000 36 H 8.618911 6.900816 4.882188 3.961369 5.185150 37 H 6.628381 9.737051 9.759607 5.032186 7.665977 38 H 4.579107 11.772862 11.295684 6.812376 8.525653 39 H 2.673611 14.052491 13.176706 8.981343 9.941102 40 H 2.673770 13.255142 11.196362 8.609888 8.218111 41 H 4.593537 10.782893 8.885348 6.287550 6.417266 42 H 11.050193 5.198669 2.576495 4.789662 6.249066 43 H 11.272980 4.796781 3.545912 4.768875 7.314007 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634056 2.243045 0.000000 39 H 8.333333 4.693582 2.450805 0.000000 40 H 6.514264 6.336645 4.950920 4.297965 0.000000 41 H 4.097796 4.789959 4.289937 4.949507 2.475358 42 H 2.495238 7.476681 8.882260 10.717202 8.887368 43 H 3.194526 6.906372 8.551525 10.578239 9.394912 41 42 43 41 H 0.000000 42 H 6.536352 0.000000 43 H 7.010469 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202187 0.0637652 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4149335048 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000033 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2810. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2024 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2810. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1930 31. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000962 0.000000028 -0.000000477 2 9 0.000000642 0.000001884 -0.000000459 3 9 0.000001410 -0.000000016 0.000000728 4 8 -0.000000430 -0.000000003 -0.000000326 5 1 -0.000000357 0.000000107 -0.000000105 6 7 0.000000811 -0.000000023 0.000000329 7 7 0.000000205 -0.000000078 0.000000030 8 7 0.000000410 -0.000000390 0.000000371 9 7 -0.000000386 -0.000000308 -0.000000163 10 7 -0.000000577 -0.000000803 -0.000000613 11 6 0.000000231 -0.000000038 0.000000259 12 6 0.000000948 -0.000000555 0.000000725 13 6 0.000000237 -0.000000662 0.000000318 14 6 -0.000000038 -0.000000292 0.000000075 15 6 0.000000536 0.000000391 -0.000000025 16 6 0.000000329 0.000000937 -0.000000122 17 6 0.000000718 0.000001489 -0.000000185 18 6 0.000001333 0.000001000 0.000000181 19 6 0.000001589 0.000000980 0.000000323 20 6 0.000000904 0.000000208 0.000000410 21 6 0.000000173 -0.000000334 0.000000260 22 6 -0.000000306 -0.000000069 -0.000000053 23 6 -0.000001067 0.000000101 -0.000000635 24 6 -0.000000738 -0.000000066 -0.000000215 25 6 -0.000000704 -0.000000180 -0.000000212 26 6 -0.000001119 -0.000000069 -0.000000662 27 6 -0.000001239 -0.000000295 -0.000000480 28 6 -0.000000725 -0.000000541 -0.000000282 29 6 -0.000000117 -0.000000373 0.000000024 30 6 -0.000000235 -0.000000653 -0.000000024 31 6 -0.000000806 -0.000000098 0.000000734 32 1 0.000000181 0.000000359 -0.000000072 33 1 0.000001226 -0.000000613 0.000000854 34 1 -0.000000101 0.000000937 -0.000000398 35 1 0.000001537 0.000001594 0.000000040 36 1 0.000000390 -0.000000549 0.000000399 37 1 -0.000001580 0.000000143 -0.000000813 38 1 -0.000001582 0.000000026 -0.000000742 39 1 -0.000001566 -0.000000113 -0.000000649 40 1 0.000000150 -0.000000654 0.000000373 41 1 0.000000147 -0.000000490 0.000000255 42 1 0.000000602 -0.000000838 0.000000649 43 1 -0.000000074 -0.000001077 0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001884 RMS 0.000000664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000580 RMS 0.000000087 Search for a local minimum. Step number 166 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 80 108 166 DE= 4.50D-11 DEPred=-1.16D-11 R=-3.87D+00 Trust test=-3.87D+00 RLast= 8.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00103 0.00219 0.00315 0.00460 0.00961 Eigenvalues --- 0.01204 0.01512 0.01570 0.01626 0.01831 Eigenvalues --- 0.01871 0.01974 0.02027 0.02062 0.02112 Eigenvalues --- 0.02129 0.02170 0.02177 0.02188 0.02218 Eigenvalues --- 0.02224 0.02235 0.02264 0.02317 0.02438 Eigenvalues --- 0.02489 0.02547 0.02587 0.02649 0.02840 Eigenvalues --- 0.03464 0.03849 0.04180 0.05356 0.05660 Eigenvalues --- 0.05800 0.05967 0.06613 0.06711 0.07556 Eigenvalues --- 0.07773 0.08647 0.09173 0.10418 0.12661 Eigenvalues --- 0.13298 0.14632 0.15643 0.15894 0.15958 Eigenvalues --- 0.15997 0.16006 0.16020 0.16042 0.16120 Eigenvalues --- 0.16673 0.17804 0.19982 0.20580 0.21497 Eigenvalues --- 0.22025 0.22513 0.22910 0.23188 0.24009 Eigenvalues --- 0.24130 0.24352 0.24497 0.24686 0.24996 Eigenvalues --- 0.25242 0.25877 0.26295 0.27585 0.28530 Eigenvalues --- 0.29463 0.29808 0.30981 0.31935 0.32432 Eigenvalues --- 0.33169 0.33957 0.34468 0.35050 0.35155 Eigenvalues --- 0.35340 0.35380 0.35426 0.35478 0.35543 Eigenvalues --- 0.35614 0.35697 0.35853 0.35983 0.36023 Eigenvalues --- 0.36135 0.36211 0.36720 0.40832 0.42351 Eigenvalues --- 0.42757 0.43788 0.44567 0.46048 0.46614 Eigenvalues --- 0.46899 0.48138 0.48382 0.49349 0.49934 Eigenvalues --- 0.51243 0.51587 0.52397 0.52831 0.53937 Eigenvalues --- 0.55115 0.56530 0.57238 0.59375 0.60656 Eigenvalues --- 0.64960 0.67585 1.38230 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-1.15065104D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.15432 0.84568 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001478 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 -0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 -0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 -0.00000 0.00000 -0.00000 0.00000 2.54103 R4 2.55793 0.00000 0.00000 -0.00000 0.00000 2.55793 R5 1.85483 -0.00000 -0.00000 0.00000 -0.00000 1.85483 R6 2.60609 -0.00000 -0.00000 0.00000 -0.00000 2.60609 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 -0.00000 0.00000 -0.00000 0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 -0.00000 0.00000 -0.00000 2.45495 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 -0.00000 -0.00000 0.00000 -0.00000 2.18741 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05060 0.00000 -0.00000 0.00000 -0.00000 2.05060 R20 2.06492 0.00000 0.00000 -0.00000 0.00000 2.06492 R21 2.96314 0.00000 0.00000 -0.00000 0.00000 2.96315 R22 2.77290 0.00000 -0.00000 0.00000 -0.00000 2.77290 R23 2.79373 -0.00000 -0.00000 0.00000 -0.00000 2.79373 R24 2.77552 0.00000 -0.00000 0.00000 -0.00000 2.77552 R25 2.98651 0.00000 0.00000 -0.00000 0.00000 2.98651 R26 2.54025 -0.00000 0.00000 -0.00000 0.00000 2.54025 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73277 -0.00000 -0.00000 0.00000 -0.00000 2.73277 R29 2.54930 0.00000 0.00000 -0.00000 0.00000 2.54930 R30 2.05727 -0.00000 0.00000 -0.00000 0.00000 2.05727 R31 2.51989 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.351787D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733260 5.276105 7.319209 2 9 0 -1.124124 7.878319 3.771841 3 9 0 3.834264 9.718499 3.961297 4 8 0 3.139162 5.677380 4.877614 5 1 0 3.376269 5.429700 3.957915 6 7 0 5.318353 7.406725 0.969483 7 7 0 4.494894 6.002087 2.518928 8 7 0 4.996972 7.113134 3.110067 9 7 0 2.017029 7.547518 8.471828 10 7 0 -0.448371 9.374289 15.437602 11 6 0 4.707954 6.228374 1.237025 12 6 0 5.478138 7.936517 2.169331 13 6 0 4.934106 7.260006 4.554917 14 6 0 3.530500 6.987232 5.059298 15 6 0 2.380857 8.044489 4.920579 16 6 0 1.044656 7.520229 4.566583 17 6 0 0.090949 8.347762 4.105476 18 6 0 0.283553 9.778282 4.193672 19 6 0 1.559017 10.217546 4.182549 20 6 0 2.589641 9.395839 4.384422 21 6 0 3.039716 7.615072 6.291403 22 6 0 2.290625 6.927843 7.363305 23 6 0 1.090226 5.482054 8.895664 24 6 0 1.333302 6.743639 9.357391 25 6 0 0.942630 7.293543 10.668640 26 6 0 0.246548 6.522475 11.606378 27 6 0 -0.113335 7.052187 12.832520 28 6 0 0.220991 8.374229 13.142785 29 6 0 0.916086 9.154788 12.215168 30 6 0 1.270841 8.614316 10.991134 31 6 0 -0.149459 8.927607 14.412423 32 1 0 4.412994 5.519302 0.476835 33 1 0 5.925054 8.892356 2.399110 34 1 0 0.837724 6.466664 4.694964 35 1 0 -0.579303 10.398528 4.430214 36 1 0 3.646799 8.420228 6.691239 37 1 0 0.580710 4.667187 9.387373 38 1 0 -0.020396 5.496244 11.383015 39 1 0 -0.652366 6.446762 13.551788 40 1 0 1.175029 10.179347 12.455914 41 1 0 1.809201 9.212564 10.267180 42 1 0 5.278854 8.256577 4.810860 43 1 0 5.595448 6.522454 5.016062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245948 0.000000 3 F 5.951861 5.292236 0.000000 4 O 2.845869 4.923664 4.201600 0.000000 5 H 3.744512 5.126782 4.313185 0.981536 0.000000 6 N 7.596805 7.041386 4.061745 4.797186 4.075664 7 N 5.585371 6.055031 4.040863 2.739862 1.910401 8 N 5.634125 6.204133 2.977316 2.938889 2.485854 9 N 2.562883 5.662698 5.325447 4.204161 5.167988 10 N 9.352161 11.780685 12.254183 11.749505 12.726778 11 C 6.837294 6.569684 4.512867 4.002324 3.132811 12 C 6.900952 6.794210 3.014784 4.231939 3.728407 13 C 4.671466 6.139843 2.757938 2.414676 2.476547 14 C 3.356371 4.910917 2.959341 1.379081 1.913828 15 C 3.719779 3.692168 2.415558 2.485976 2.958833 16 C 3.617626 2.337403 3.602870 2.807095 3.190174 17 C 4.739234 1.344653 3.988999 4.125377 4.396611 18 C 5.669235 2.401948 3.558809 5.043776 5.341408 19 C 5.855495 3.583282 2.339818 4.857270 5.126045 20 C 5.130162 4.058346 1.353599 3.791061 4.065827 21 C 2.869491 4.873915 3.238071 2.400695 3.214699 22 C 1.743800 5.046041 4.663072 2.909009 3.875531 23 C 1.714968 6.074454 7.058695 4.514534 5.441516 24 C 2.543188 6.206836 6.649995 4.946356 5.920684 25 C 3.989215 7.223522 7.696129 6.400993 7.377693 26 C 4.705695 8.068273 9.029592 7.372765 8.335964 27 C 6.079554 9.154240 10.069327 8.703411 9.673077 28 C 6.767523 9.479972 9.958038 9.170702 10.148295 29 C 6.299394 8.779613 8.772680 8.418677 9.386747 30 C 4.984026 7.641710 7.563660 7.035008 8.002548 31 C 8.197059 10.736525 11.212563 10.596772 11.574232 32 H 7.352428 6.861610 5.487227 4.584157 3.633282 33 H 7.406469 7.252832 2.737580 4.923438 4.573419 34 H 3.017628 2.587232 4.482404 2.439866 2.839498 35 H 6.319292 2.661154 4.490200 6.026307 6.368585 36 H 3.733830 5.619454 3.028734 3.327183 4.060482 37 H 2.444679 6.689695 8.095904 5.282432 6.154315 38 H 4.431511 8.051240 9.368444 7.234353 8.165408 39 H 6.775448 9.895417 11.082040 9.497838 10.454986 40 H 7.123141 9.273293 8.913048 9.030845 9.981012 41 H 4.918537 7.250796 6.642364 6.581318 7.521476 42 H 5.267472 6.497751 2.223919 3.351864 3.512631 43 H 4.666302 6.967001 3.798553 2.601280 2.690454 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197789 6.630625 6.149571 0.000000 10 N 15.698818 14.237266 13.665017 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830938 15.431813 12 C 1.321305 2.197955 1.339576 7.200837 14.602661 13 C 3.608948 2.433211 1.453655 4.892259 12.323720 14 C 4.483189 2.890336 2.442518 3.774901 11.368317 15 C 4.964553 3.795851 3.315031 3.604264 10.971812 16 C 5.587172 4.289730 4.231780 4.024574 11.128599 17 C 6.168124 5.235843 5.155987 4.838926 11.391299 18 C 6.431865 5.899136 5.522095 5.126779 11.274967 19 C 5.688331 5.399731 4.754695 5.073139 11.463721 20 C 4.802525 4.315971 3.553866 4.522285 11.463105 21 C 5.792964 4.353255 3.768778 2.409295 9.945579 22 C 7.090658 5.402205 5.044669 1.299105 8.870257 23 C 9.187261 7.247410 7.169115 2.303202 7.766191 24 C 9.310065 7.570346 7.251762 1.377653 6.860295 25 C 10.641119 8.983554 8.579176 2.458622 5.385850 26 C 11.817302 10.044948 9.752061 3.743090 4.826389 27 C 13.052225 11.344984 10.983854 4.878467 3.505832 28 C 13.232855 11.694428 11.182834 5.072184 2.591206 29 C 12.202505 10.805760 10.184539 4.219951 3.506280 30 C 10.875391 9.433797 8.845836 2.835799 4.827455 31 C 14.591870 13.099004 12.550749 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589192 16.196244 33 H 2.149191 3.226975 2.128950 7.345689 14.520849 34 H 5.902454 4.280871 4.497684 4.101671 11.203240 35 H 7.463906 6.980629 6.605410 5.586040 11.055713 36 H 6.046468 4.896412 4.044287 2.566762 9.704612 37 H 10.040478 8.017377 8.055470 3.346273 7.734409 38 H 11.857227 9.960711 9.809688 4.102906 5.626906 39 H 13.960137 12.182611 11.890694 5.843229 3.488312 40 H 12.521688 11.278949 10.552429 4.848550 3.489127 41 H 10.100613 8.806561 8.111335 2.457410 5.644116 42 H 3.934462 3.309119 2.068724 4.954286 12.123449 43 H 4.151328 2.778071 2.083241 5.079189 12.380194 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070877 3.611972 1.516218 0.000000 15 C 4.720406 4.144174 2.695960 1.568029 0.000000 16 C 5.116112 5.057260 3.898162 2.589647 1.478376 17 C 5.834086 5.739302 4.984112 3.819860 2.449499 18 C 6.396791 5.871437 5.300929 4.368287 2.816579 19 C 5.874131 4.961416 4.502990 3.884631 2.437680 20 C 4.942286 3.921691 3.176061 2.672463 1.468741 21 C 5.500245 4.800074 2.594257 1.467357 1.580396 22 C 6.622994 6.176976 3.871094 2.617110 2.687369 23 C 8.502923 8.397720 6.064537 4.789384 4.902356 24 C 8.808753 8.382770 6.024631 4.833283 4.740768 25 C 10.211152 9.655180 7.301412 6.185112 5.972656 26 C 11.292215 10.882412 8.499427 7.339250 7.181344 27 C 12.584872 12.072705 9.697349 8.585146 8.354907 28 C 12.902894 12.175627 9.859332 8.844172 8.507551 29 C 11.977554 11.100241 8.855176 7.920855 7.522589 30 C 10.613629 9.797192 7.528516 6.552872 6.197457 31 C 14.299351 13.510936 11.215790 10.236606 9.862935 32 H 1.080589 3.137197 4.464567 4.892094 5.500274 33 H 3.150964 1.079889 2.879939 4.054625 4.431480 34 H 5.195460 5.483861 4.174847 2.766726 2.218490 35 H 7.452633 6.918503 6.345356 5.378026 3.813726 36 H 5.973168 4.902595 2.750845 2.174911 2.208852 37 H 9.268205 9.315227 7.001957 5.728534 5.882087 38 H 11.217595 11.003672 8.618636 7.404141 7.350010 39 H 13.432577 13.013945 10.621381 9.482134 9.287138 40 H 12.407870 11.373690 9.223826 8.393317 7.924198 41 H 9.942428 8.981345 6.797607 5.919207 5.502484 42 H 4.148715 2.668301 1.085132 2.174787 2.907818 43 H 3.892975 3.180757 1.092709 2.117050 3.557992 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743038 4.083673 3.662322 2.647692 22 C 3.118496 4.179497 4.711679 4.634070 3.879969 23 C 4.785099 5.670691 6.420049 6.697619 6.157699 24 C 4.861919 5.630210 6.080710 6.236823 5.774338 25 C 6.107119 6.701631 6.966601 7.141365 6.828154 26 C 7.154803 7.721361 8.096287 8.395794 8.118063 27 C 8.359769 8.825052 9.067459 9.361531 9.174375 28 C 8.657886 9.038283 9.058803 9.245213 9.130341 29 C 7.822351 8.191413 8.070517 8.128086 8.011210 30 C 6.520969 6.991100 6.966710 7.000730 6.782231 31 C 10.017344 10.326043 10.263236 10.451466 10.405898 32 H 5.663519 6.312471 7.000433 6.629555 5.798395 33 H 5.513524 6.102872 5.985971 4.898883 3.914069 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477831 4.397214 4.403814 3.725951 2.718604 37 H 5.620953 6.456387 7.292881 7.671620 7.171155 38 H 7.189896 7.817041 8.373464 8.753968 8.426117 39 H 9.206852 9.664322 9.977440 10.338842 10.161115 40 H 8.326431 8.617410 8.319870 8.282360 8.231890 41 H 5.995443 6.454988 6.287698 6.172140 5.937131 42 H 4.304685 5.236434 5.258283 4.251748 2.951548 43 H 4.680523 5.870300 6.284343 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365237 0.000000 25 C 4.864294 3.588323 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023613 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120047 4.128594 3.772887 2.484442 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331457 7.342473 9.050903 9.478807 10.911656 33 H 5.010646 6.458453 8.786975 8.609230 9.786004 34 H 2.952325 3.073053 4.321932 4.696865 6.031546 35 H 4.930410 5.374492 6.848305 6.425990 7.132683 36 H 1.084756 2.125581 4.475312 3.907888 4.939804 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932082 6.144225 5.894670 4.629254 3.402385 41 H 4.457909 3.726152 4.039145 2.673909 2.143539 42 H 2.759941 4.148496 6.475199 6.207037 7.351453 43 H 3.058117 4.073788 6.035790 6.087853 7.361721 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717609 32 H 11.926120 13.247654 13.643672 12.776290 11.401873 33 H 11.074093 12.194442 12.175029 11.023322 9.775575 34 H 6.936876 8.213840 8.682445 7.986590 6.666465 35 H 8.197752 9.056151 8.980376 8.024250 7.046425 36 H 6.270706 7.329766 7.304842 6.205656 4.916497 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631933 9.740292 9.747656 8.640851 7.374817 43 H 8.487814 9.693701 9.917535 8.980687 7.666785 31 32 33 34 35 31 C 0.000000 32 H 15.054339 0.000000 33 H 13.461821 4.166409 0.000000 34 H 10.072724 5.610050 6.085709 0.000000 35 H 10.099151 8.022411 6.978581 4.187793 0.000000 36 H 8.618914 6.900815 4.882184 3.961368 5.185156 37 H 6.628382 9.737052 9.759605 5.032184 7.665984 38 H 4.579107 11.772860 11.295685 6.812350 8.525621 39 H 2.673611 14.052489 13.176707 8.981319 9.941071 40 H 2.673770 13.255141 11.196356 8.609886 8.218125 41 H 4.593537 10.782893 8.885342 6.287554 6.417292 42 H 11.050197 5.198670 2.576495 4.789661 6.249068 43 H 11.272990 4.796780 3.545915 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634061 2.243045 0.000000 39 H 8.333338 4.693583 2.450805 0.000000 40 H 6.514263 6.336645 4.950920 4.297965 0.000000 41 H 4.097794 4.789959 4.289936 4.949507 2.475359 42 H 2.495237 7.476680 8.882269 10.717211 8.887366 43 H 3.194527 6.906372 8.551544 10.578257 9.394912 41 42 43 41 H 0.000000 42 H 6.536347 0.000000 43 H 7.010464 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202191 0.0637652 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4152080703 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000025 -0.000016 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2815. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3426 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2815. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3426 1148. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001015 0.000000064 -0.000000509 2 9 0.000000625 0.000001918 -0.000000469 3 9 0.000001330 -0.000000104 0.000000673 4 8 -0.000000429 -0.000000008 -0.000000220 5 1 -0.000000385 0.000000090 -0.000000206 6 7 0.000000904 -0.000000131 0.000000444 7 7 0.000000061 -0.000000088 0.000000061 8 7 0.000000394 -0.000000419 0.000000361 9 7 -0.000000283 -0.000000276 -0.000000006 10 7 -0.000000631 -0.000000611 -0.000000151 11 6 0.000000349 0.000000036 0.000000172 12 6 0.000000903 -0.000000441 0.000000624 13 6 0.000000217 -0.000000677 0.000000381 14 6 0.000000062 -0.000000171 0.000000082 15 6 0.000000491 0.000000266 0.000000139 16 6 0.000000364 0.000000897 -0.000000182 17 6 0.000000744 0.000001365 -0.000000203 18 6 0.000001301 0.000001275 0.000000121 19 6 0.000001481 0.000000778 0.000000401 20 6 0.000001148 0.000000308 0.000000400 21 6 0.000000114 -0.000000240 0.000000119 22 6 -0.000000319 -0.000000113 -0.000000106 23 6 -0.000001164 0.000000071 -0.000000578 24 6 -0.000000706 -0.000000113 -0.000000300 25 6 -0.000000726 -0.000000223 -0.000000245 26 6 -0.000001164 -0.000000110 -0.000000529 27 6 -0.000001166 -0.000000230 -0.000000467 28 6 -0.000000685 -0.000000420 -0.000000184 29 6 -0.000000211 -0.000000495 0.000000091 30 6 -0.000000259 -0.000000460 0.000000043 31 6 -0.000000685 -0.000000446 -0.000000002 32 1 0.000000206 0.000000334 -0.000000034 33 1 0.000001244 -0.000000648 0.000000844 34 1 -0.000000098 0.000000964 -0.000000426 35 1 0.000001531 0.000001569 0.000000101 36 1 0.000000367 -0.000000553 0.000000404 37 1 -0.000001576 0.000000166 -0.000000820 38 1 -0.000001554 0.000000028 -0.000000739 39 1 -0.000001518 -0.000000134 -0.000000658 40 1 0.000000142 -0.000000658 0.000000339 41 1 0.000000107 -0.000000491 0.000000248 42 1 0.000000604 -0.000000843 0.000000631 43 1 -0.000000115 -0.000001028 0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001918 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000013 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 108 167 DE= -6.14D-11 DEPred=-2.35D-11 R= 2.61D+00 Trust test= 2.61D+00 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00071 0.00248 0.00298 0.00465 0.00959 Eigenvalues --- 0.01201 0.01527 0.01562 0.01626 0.01831 Eigenvalues --- 0.01873 0.01970 0.02027 0.02061 0.02112 Eigenvalues --- 0.02129 0.02170 0.02176 0.02188 0.02218 Eigenvalues --- 0.02224 0.02235 0.02265 0.02318 0.02440 Eigenvalues --- 0.02486 0.02546 0.02588 0.02649 0.02841 Eigenvalues --- 0.03427 0.03838 0.04167 0.05376 0.05650 Eigenvalues --- 0.05821 0.05966 0.06609 0.06710 0.07558 Eigenvalues --- 0.07772 0.08658 0.09175 0.10422 0.12660 Eigenvalues --- 0.13303 0.14642 0.15675 0.15895 0.15961 Eigenvalues --- 0.15997 0.16006 0.16020 0.16043 0.16120 Eigenvalues --- 0.16698 0.17816 0.19997 0.20626 0.21512 Eigenvalues --- 0.22026 0.22544 0.22910 0.23210 0.24009 Eigenvalues --- 0.24125 0.24349 0.24502 0.24674 0.24997 Eigenvalues --- 0.25256 0.25879 0.26302 0.27622 0.28535 Eigenvalues --- 0.29495 0.29809 0.31008 0.31939 0.32435 Eigenvalues --- 0.33169 0.33960 0.34472 0.35049 0.35157 Eigenvalues --- 0.35340 0.35380 0.35426 0.35479 0.35543 Eigenvalues --- 0.35613 0.35697 0.35860 0.35983 0.36023 Eigenvalues --- 0.36151 0.36223 0.36720 0.40828 0.42350 Eigenvalues --- 0.42757 0.43834 0.44581 0.46049 0.46651 Eigenvalues --- 0.46899 0.48138 0.48380 0.49350 0.49981 Eigenvalues --- 0.51272 0.51629 0.52409 0.52831 0.53927 Eigenvalues --- 0.55207 0.56541 0.57225 0.59378 0.60678 Eigenvalues --- 0.64958 0.67580 1.38820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-2.44873438D-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: 0.80685 0.19315 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 -0.00000 0.00000 0.00000 3.29530 R2 3.24082 0.00000 0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 -0.00000 -0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 0.00000 -0.00000 0.00000 0.00000 2.55793 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 -0.00000 0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 0.00000 -0.00000 0.00000 0.00000 2.55824 R8 2.49691 0.00000 -0.00000 0.00000 0.00000 2.49691 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 -0.00000 0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 0.00000 -0.00000 0.00000 0.00000 2.06492 R21 2.96315 0.00000 -0.00000 0.00000 0.00000 2.96315 R22 2.77290 -0.00000 0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 -0.00000 0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 0.00000 0.00000 -0.00000 -0.00000 2.77552 R25 2.98651 -0.00000 -0.00000 0.00000 0.00000 2.98652 R26 2.54025 0.00000 -0.00000 0.00000 0.00000 2.54025 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73277 -0.00000 0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 0.00000 -0.00000 0.00000 0.00000 2.54930 R30 2.05727 -0.00000 -0.00000 0.00000 0.00000 2.05727 R31 2.51989 0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00000 -0.00026 D110 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 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 0.000026 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.578908D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733263 5.276103 7.319210 2 9 0 -1.124123 7.878323 3.771846 3 9 0 3.834268 9.718498 3.961301 4 8 0 3.139161 5.677380 4.877613 5 1 0 3.376268 5.429700 3.957913 6 7 0 5.318349 7.406726 0.969481 7 7 0 4.494890 6.002088 2.518925 8 7 0 4.996970 7.113133 3.110065 9 7 0 2.017031 7.547516 8.471828 10 7 0 -0.448378 9.374292 15.437598 11 6 0 4.707949 6.228376 1.237022 12 6 0 5.478137 7.936516 2.169330 13 6 0 4.934107 7.260003 4.554915 14 6 0 3.530501 6.987230 5.059298 15 6 0 2.380859 8.044489 4.920581 16 6 0 1.044658 7.520231 4.566586 17 6 0 0.090951 8.347765 4.105480 18 6 0 0.283557 9.778284 4.193675 19 6 0 1.559021 10.217547 4.182552 20 6 0 2.589644 9.395839 4.384425 21 6 0 3.039719 7.615070 6.291404 22 6 0 2.290628 6.927841 7.363306 23 6 0 1.090228 5.482052 8.895664 24 6 0 1.333304 6.743637 9.357391 25 6 0 0.942630 7.293542 10.668640 26 6 0 0.246554 6.522472 11.606380 27 6 0 -0.113331 7.052185 12.832522 28 6 0 0.220988 8.374230 13.142783 29 6 0 0.916078 9.154791 12.215163 30 6 0 1.270834 8.614317 10.991130 31 6 0 -0.149464 8.927609 14.412420 32 1 0 4.412987 5.519305 0.476832 33 1 0 5.925054 8.892355 2.399109 34 1 0 0.837724 6.466666 4.694967 35 1 0 -0.579299 10.398531 4.430218 36 1 0 3.646804 8.420225 6.691240 37 1 0 0.580711 4.667186 9.387373 38 1 0 -0.020385 5.496239 11.383020 39 1 0 -0.652358 6.446760 13.551791 40 1 0 1.175015 10.179352 12.455907 41 1 0 1.809191 9.212567 10.267175 42 1 0 5.278856 8.256573 4.810860 43 1 0 5.595449 6.522449 5.016059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245950 0.000000 3 F 5.951861 5.292237 0.000000 4 O 2.845869 4.923664 4.201600 0.000000 5 H 3.744513 5.126782 4.313186 0.981536 0.000000 6 N 7.596806 7.041384 4.061746 4.797186 4.075664 7 N 5.585371 6.055029 4.040864 2.739862 1.910400 8 N 5.634125 6.204132 2.977316 2.938888 2.485854 9 N 2.562883 5.662695 5.325445 4.204161 5.167988 10 N 9.352162 11.780676 12.254179 11.749506 12.726778 11 C 6.837294 6.569682 4.512868 4.002323 3.132811 12 C 6.900953 6.794209 3.014785 4.231938 3.728406 13 C 4.671465 6.139842 2.757938 2.414676 2.476547 14 C 3.356371 4.910917 2.959341 1.379081 1.913828 15 C 3.719780 3.692168 2.415558 2.485976 2.958833 16 C 3.617627 2.337403 3.602870 2.807095 3.190174 17 C 4.739236 1.344653 3.988999 4.125377 4.396611 18 C 5.669237 2.401948 3.558809 5.043775 5.341408 19 C 5.855497 3.583282 2.339818 4.857270 5.126045 20 C 5.130163 4.058346 1.353599 3.791061 4.065827 21 C 2.869491 4.873915 3.238070 2.400695 3.214699 22 C 1.743800 5.046041 4.663071 2.909009 3.875532 23 C 1.714968 6.074453 7.058694 4.514534 5.441517 24 C 2.543188 6.206833 6.649993 4.946357 5.920684 25 C 3.989215 7.223518 7.696127 6.400994 7.377693 26 C 4.705695 8.068272 9.029590 7.372765 8.335965 27 C 6.079554 9.154237 10.069325 8.703412 9.673078 28 C 6.767523 9.479964 9.958035 9.170702 10.148295 29 C 6.299394 8.779602 8.772676 8.418678 9.386747 30 C 4.984026 7.641700 7.563656 7.035008 8.002549 31 C 8.197059 10.736516 11.212560 10.596773 11.574233 32 H 7.352428 6.861608 5.487228 4.584156 3.633282 33 H 7.406469 7.252831 2.737580 4.923438 4.573419 34 H 3.017628 2.587232 4.482405 2.439866 2.839499 35 H 6.319294 2.661153 4.490200 6.026307 6.368584 36 H 3.733830 5.619454 3.028733 3.327183 4.060481 37 H 2.444679 6.689694 8.095903 5.282433 6.154316 38 H 4.431512 8.051245 9.368443 7.234354 8.165409 39 H 6.775448 9.895417 11.082039 9.497839 10.454987 40 H 7.123141 9.273278 8.913043 9.030845 9.981012 41 H 4.918537 7.250782 6.642359 6.581318 7.521476 42 H 5.267471 6.497751 2.223918 3.351864 3.512631 43 H 4.666301 6.967001 3.798552 2.601280 2.690453 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197789 6.630625 6.149571 0.000000 10 N 15.698817 14.237266 13.665018 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830938 15.431813 12 C 1.321305 2.197955 1.339576 7.200837 14.602661 13 C 3.608948 2.433211 1.453655 4.892259 12.323723 14 C 4.483189 2.890336 2.442517 3.774901 11.368318 15 C 4.964553 3.795851 3.315031 3.604262 10.971809 16 C 5.587172 4.289729 4.231779 4.024571 11.128594 17 C 6.168122 5.235842 5.155986 4.838923 11.391291 18 C 6.431862 5.899134 5.522093 5.126778 11.274960 19 C 5.688329 5.399730 4.754694 5.073138 11.463716 20 C 4.802524 4.315970 3.553865 4.522284 11.463101 21 C 5.792964 4.353255 3.768778 2.409295 9.945579 22 C 7.090658 5.402205 5.044668 1.299105 8.870257 23 C 9.187261 7.247410 7.169115 2.303202 7.766191 24 C 9.310065 7.570346 7.251763 1.377653 6.860295 25 C 10.641119 8.983554 8.579176 2.458622 5.385850 26 C 11.817302 10.044949 9.752061 3.743090 4.826389 27 C 13.052225 11.344985 10.983854 4.878467 3.505832 28 C 13.232855 11.694428 11.182835 5.072184 2.591206 29 C 12.202504 10.805761 10.184540 4.219951 3.506280 30 C 10.875390 9.433797 8.845837 2.835799 4.827455 31 C 14.591870 13.099004 12.550750 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589191 16.196243 33 H 2.149191 3.226975 2.128950 7.345689 14.520850 34 H 5.902454 4.280871 4.497684 4.101668 11.203234 35 H 7.463903 6.980627 6.605409 5.586039 11.055705 36 H 6.046468 4.896412 4.044287 2.566763 9.704614 37 H 10.040478 8.017377 8.055470 3.346273 7.734409 38 H 11.857228 9.960711 9.809688 4.102906 5.626906 39 H 13.960137 12.182612 11.890694 5.843229 3.488311 40 H 12.521687 11.278950 10.552431 4.848549 3.489127 41 H 10.100612 8.806562 8.111336 2.457410 5.644116 42 H 3.934462 3.309119 2.068724 4.954287 12.123451 43 H 4.151328 2.778071 2.083241 5.079190 12.380199 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070876 3.611972 1.516218 0.000000 15 C 4.720405 4.144173 2.695960 1.568029 0.000000 16 C 5.116111 5.057259 3.898162 2.589647 1.478376 17 C 5.834084 5.739301 4.984112 3.819859 2.449499 18 C 6.396788 5.871435 5.300929 4.368287 2.816579 19 C 5.874129 4.961415 4.502990 3.884632 2.437680 20 C 4.942285 3.921691 3.176061 2.672463 1.468741 21 C 5.500244 4.800073 2.594257 1.467356 1.580396 22 C 6.622994 6.176976 3.871094 2.617110 2.687368 23 C 8.502923 8.397721 6.064537 4.789384 4.902356 24 C 8.808753 8.382770 6.024632 4.833283 4.740767 25 C 10.211152 9.655180 7.301413 6.185113 5.972654 26 C 11.292215 10.882412 8.499427 7.339250 7.181344 27 C 12.584872 12.072705 9.697349 8.585146 8.354906 28 C 12.902893 12.175627 9.859334 8.844172 8.507548 29 C 11.977553 11.100241 8.855178 7.920855 7.522585 30 C 10.613628 9.797192 7.528519 6.552873 6.197453 31 C 14.299350 13.510936 11.215792 10.236606 9.862932 32 H 1.080589 3.137197 4.464567 4.892093 5.500273 33 H 3.150964 1.079889 2.879939 4.054625 4.431480 34 H 5.195461 5.483862 4.174847 2.766726 2.218489 35 H 7.452630 6.918501 6.345356 5.378026 3.813726 36 H 5.973167 4.902594 2.750845 2.174911 2.208852 37 H 9.268205 9.315227 7.001957 5.728534 5.882086 38 H 11.217595 11.003671 8.618635 7.404142 7.350012 39 H 13.432577 13.013945 10.621381 9.482134 9.287138 40 H 12.407869 11.373690 9.223830 8.393318 7.924193 41 H 9.942427 8.981345 6.797611 5.919207 5.502478 42 H 4.148715 2.668301 1.085132 2.174787 2.907818 43 H 3.892975 3.180757 1.092709 2.117050 3.557992 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772647 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638988 3.743038 4.083674 3.662323 2.647692 22 C 3.118495 4.179497 4.711679 4.634070 3.879969 23 C 4.785098 5.670691 6.420049 6.697619 6.157699 24 C 4.861916 5.630208 6.080708 6.236823 5.774337 25 C 6.107115 6.701627 6.966598 7.141363 6.828152 26 C 7.154802 7.721360 8.096288 8.395795 8.118063 27 C 8.359767 8.825050 9.067458 9.361530 9.174374 28 C 8.657881 9.038277 9.058797 9.245209 9.130337 29 C 7.822343 8.191403 8.070508 8.128079 8.011205 30 C 6.520962 6.991091 6.966701 7.000723 6.782226 31 C 10.017339 10.326036 10.263230 10.451461 10.405894 32 H 5.663518 6.312469 7.000430 6.629552 5.798394 33 H 5.513524 6.102871 5.985969 4.898882 3.914068 34 H 1.081342 2.108008 3.394880 3.853823 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477831 4.397214 4.403815 3.725952 2.718604 37 H 5.620952 6.456386 7.292882 7.671620 7.171155 38 H 7.189898 7.817045 8.373469 8.753971 8.426119 39 H 9.206852 9.664322 9.977441 10.338843 10.161115 40 H 8.326422 8.617397 8.319857 8.282350 8.231883 41 H 5.995434 6.454976 6.287685 6.172131 5.937124 42 H 4.304685 5.236434 5.258283 4.251748 2.951548 43 H 4.680523 5.870300 6.284343 5.535452 4.205971 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365237 0.000000 25 C 4.864294 3.588323 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975517 4.405987 3.776835 2.419854 28 C 7.447346 6.306965 5.211362 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822956 7.722896 6.621426 5.702775 4.228325 32 H 6.331456 7.342473 9.050903 9.478806 10.911656 33 H 5.010646 6.458453 8.786975 8.609230 9.786004 34 H 2.952325 3.073051 4.321930 4.696862 6.031541 35 H 4.930411 5.374493 6.848306 6.425989 7.132680 36 H 1.084756 2.125581 4.475312 3.907888 4.939805 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869495 5.064266 4.650159 3.401998 40 H 6.932082 6.144225 5.894670 4.629254 3.402385 41 H 4.457909 3.726152 4.039145 2.673909 2.143539 42 H 2.759941 4.148496 6.475199 6.207037 7.351454 43 H 3.058117 4.073789 6.035791 6.087854 7.361724 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384276 0.000000 31 C 3.716904 2.452468 1.433680 2.452534 3.717610 32 H 11.926120 13.247654 13.643672 12.776289 11.401872 33 H 11.074093 12.194442 12.175030 11.023322 9.775576 34 H 6.936874 8.213838 8.682440 7.986583 6.666458 35 H 8.197754 9.056150 8.980370 8.024239 7.046416 36 H 6.270707 7.329767 7.304843 6.205657 4.916498 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631933 9.740292 9.747657 8.640853 7.374819 43 H 8.487815 9.693703 9.917539 8.980693 7.666791 31 32 33 34 35 31 C 0.000000 32 H 15.054338 0.000000 33 H 13.461821 4.166409 0.000000 34 H 10.072719 5.610050 6.085709 0.000000 35 H 10.099144 8.022408 6.978580 4.187793 0.000000 36 H 8.618915 6.900815 4.882184 3.961367 5.185157 37 H 6.628383 9.737052 9.759605 5.032182 7.665985 38 H 4.579107 11.772861 11.295685 6.812352 8.525627 39 H 2.673611 14.052489 13.176707 8.981318 9.941073 40 H 2.673770 13.255140 11.196357 8.609877 8.218110 41 H 4.593537 10.782891 8.885343 6.287544 6.417278 42 H 11.050199 5.198670 2.576496 4.789661 6.249068 43 H 11.272995 4.796780 3.545915 4.768874 7.314009 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634061 2.243046 0.000000 39 H 8.333338 4.693583 2.450805 0.000000 40 H 6.514265 6.336645 4.950920 4.297965 0.000000 41 H 4.097796 4.789959 4.289936 4.949507 2.475359 42 H 2.495237 7.476680 8.882269 10.717211 8.887369 43 H 3.194527 6.906373 8.551543 10.578258 9.394919 41 42 43 41 H 0.000000 42 H 6.536350 0.000000 43 H 7.010471 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202193 0.0637652 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4153163254 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000001 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1211 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 585. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1211 319. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 A.U. after 2 cycles NFock= 2 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 -0.000001022 0.000000056 -0.000000515 2 9 0.000000617 0.000001923 -0.000000480 3 9 0.000001273 -0.000000136 0.000000672 4 8 -0.000000454 -0.000000006 -0.000000174 5 1 -0.000000391 0.000000062 -0.000000254 6 7 0.000000902 -0.000000144 0.000000483 7 7 0.000000055 -0.000000100 0.000000066 8 7 0.000000405 -0.000000420 0.000000341 9 7 -0.000000284 -0.000000239 0.000000052 10 7 -0.000000632 -0.000000574 -0.000000050 11 6 0.000000382 0.000000042 0.000000158 12 6 0.000000885 -0.000000394 0.000000605 13 6 0.000000229 -0.000000673 0.000000397 14 6 0.000000080 -0.000000145 0.000000108 15 6 0.000000479 0.000000273 0.000000144 16 6 0.000000383 0.000000890 -0.000000191 17 6 0.000000734 0.000001327 -0.000000195 18 6 0.000001311 0.000001322 0.000000107 19 6 0.000001506 0.000000724 0.000000409 20 6 0.000001207 0.000000343 0.000000407 21 6 0.000000122 -0.000000213 0.000000096 22 6 -0.000000354 -0.000000135 -0.000000101 23 6 -0.000001168 0.000000069 -0.000000556 24 6 -0.000000713 -0.000000119 -0.000000344 25 6 -0.000000731 -0.000000234 -0.000000257 26 6 -0.000001194 -0.000000110 -0.000000526 27 6 -0.000001184 -0.000000239 -0.000000486 28 6 -0.000000665 -0.000000405 -0.000000169 29 6 -0.000000185 -0.000000514 0.000000089 30 6 -0.000000233 -0.000000423 0.000000060 31 6 -0.000000685 -0.000000501 -0.000000125 32 1 0.000000212 0.000000318 -0.000000030 33 1 0.000001242 -0.000000657 0.000000843 34 1 -0.000000100 0.000000951 -0.000000433 35 1 0.000001513 0.000001580 0.000000106 36 1 0.000000365 -0.000000552 0.000000405 37 1 -0.000001561 0.000000168 -0.000000818 38 1 -0.000001584 0.000000037 -0.000000756 39 1 -0.000001544 -0.000000127 -0.000000674 40 1 0.000000177 -0.000000665 0.000000351 41 1 0.000000130 -0.000000505 0.000000269 42 1 0.000000605 -0.000000850 0.000000621 43 1 -0.000000132 -0.000001005 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001923 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000035 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 108 168 Trust test= 0.00D+00 RLast= 1.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00118 0.00210 0.00282 0.00464 0.00958 Eigenvalues --- 0.01201 0.01527 0.01556 0.01626 0.01831 Eigenvalues --- 0.01872 0.01970 0.02023 0.02062 0.02113 Eigenvalues --- 0.02130 0.02170 0.02176 0.02187 0.02218 Eigenvalues --- 0.02224 0.02235 0.02264 0.02317 0.02439 Eigenvalues --- 0.02487 0.02546 0.02587 0.02649 0.02840 Eigenvalues --- 0.03440 0.03840 0.04186 0.05358 0.05649 Eigenvalues --- 0.05817 0.05966 0.06608 0.06711 0.07558 Eigenvalues --- 0.07773 0.08650 0.09174 0.10419 0.12645 Eigenvalues --- 0.13306 0.14631 0.15643 0.15895 0.15957 Eigenvalues --- 0.15997 0.16006 0.16020 0.16043 0.16118 Eigenvalues --- 0.16671 0.17815 0.19978 0.20563 0.21506 Eigenvalues --- 0.22026 0.22536 0.22911 0.23193 0.24009 Eigenvalues --- 0.24119 0.24346 0.24494 0.24674 0.24996 Eigenvalues --- 0.25250 0.25878 0.26297 0.27592 0.28517 Eigenvalues --- 0.29487 0.29810 0.30995 0.31928 0.32433 Eigenvalues --- 0.33169 0.33959 0.34465 0.35049 0.35157 Eigenvalues --- 0.35339 0.35380 0.35426 0.35479 0.35543 Eigenvalues --- 0.35613 0.35694 0.35857 0.35983 0.36023 Eigenvalues --- 0.36145 0.36216 0.36720 0.40827 0.42349 Eigenvalues --- 0.42757 0.43807 0.44580 0.46049 0.46625 Eigenvalues --- 0.46899 0.48139 0.48379 0.49350 0.49950 Eigenvalues --- 0.51252 0.51603 0.52403 0.52829 0.53913 Eigenvalues --- 0.55105 0.56528 0.57207 0.59370 0.60657 Eigenvalues --- 0.64955 0.67580 1.38240 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-3.79697234D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17798 0.82202 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 3.29530 0.00000 -0.00000 0.00000 -0.00000 3.29530 R2 3.24082 -0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 -0.00000 -0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 -0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 -0.00000 0.00000 -0.00000 0.00000 2.60339 R15 2.18741 0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 0.00000 -0.00000 0.00000 0.00000 2.05060 R20 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96315 -0.00000 -0.00000 -0.00000 -0.00000 2.96314 R22 2.77290 -0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 -0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98652 0.00000 -0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 0.00000 -0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 0.00000 -0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 0.00000 -0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 0.00000 -0.00000 -0.00000 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-0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 -0.00000 0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.402286D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733251 5.276109 7.319206 2 9 0 -1.124124 7.878317 3.771834 3 9 0 3.834262 9.718499 3.961295 4 8 0 3.139162 5.677381 4.877615 5 1 0 3.376270 5.429701 3.957916 6 7 0 5.318360 7.406723 0.969486 7 7 0 4.494896 6.002088 2.518930 8 7 0 4.996973 7.113134 3.110070 9 7 0 2.017027 7.547519 8.471828 10 7 0 -0.448361 9.374286 15.437607 11 6 0 4.707960 6.228373 1.237027 12 6 0 5.478143 7.936516 2.169334 13 6 0 4.934105 7.260008 4.554919 14 6 0 3.530498 6.987233 5.059298 15 6 0 2.380855 8.044490 4.920577 16 6 0 1.044655 7.520228 4.566579 17 6 0 0.090948 8.347761 4.105471 18 6 0 0.283551 9.778281 4.193666 19 6 0 1.559015 10.217545 4.182545 20 6 0 2.589639 9.395839 4.384419 21 6 0 3.039711 7.615074 6.291402 22 6 0 2.290620 6.927845 7.363304 23 6 0 1.090219 5.482057 8.895661 24 6 0 1.333298 6.743640 9.357390 25 6 0 0.942629 7.293543 10.668641 26 6 0 0.246550 6.522474 11.606379 27 6 0 -0.113331 7.052185 12.832523 28 6 0 0.220996 8.374228 13.142788 29 6 0 0.916089 9.154787 12.215170 30 6 0 1.270841 8.614316 10.991135 31 6 0 -0.149451 8.927605 14.412427 32 1 0 4.413000 5.519300 0.476838 33 1 0 5.925059 8.892355 2.399113 34 1 0 0.837723 6.466663 4.694960 35 1 0 -0.579306 10.398526 4.430208 36 1 0 3.646794 8.420231 6.691239 37 1 0 0.580700 4.667191 9.387369 38 1 0 -0.020395 5.496243 11.383017 39 1 0 -0.652360 6.446760 13.551792 40 1 0 1.175033 10.179346 12.455917 41 1 0 1.809200 9.212565 10.267180 42 1 0 5.278852 8.256579 4.810862 43 1 0 5.595447 6.522457 5.016066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245944 0.000000 3 F 5.951860 5.292236 0.000000 4 O 2.845869 4.923665 4.201600 0.000000 5 H 3.744512 5.126782 4.313184 0.981536 0.000000 6 N 7.596806 7.041389 4.061746 4.797187 4.075665 7 N 5.585371 6.055030 4.040862 2.739862 1.910400 8 N 5.634126 6.204134 2.977316 2.938889 2.485854 9 N 2.562883 5.662703 5.325449 4.204161 5.167988 10 N 9.352161 11.780698 12.254186 11.749504 12.726777 11 C 6.837294 6.569685 4.512866 4.002324 3.132811 12 C 6.900954 6.794213 3.014786 4.231939 3.728407 13 C 4.671467 6.139843 2.757938 2.414676 2.476548 14 C 3.356371 4.910917 2.959340 1.379081 1.913828 15 C 3.719777 3.692168 2.415558 2.485976 2.958832 16 C 3.617622 2.337403 3.602870 2.807096 3.190173 17 C 4.739230 1.344653 3.988998 4.125378 4.396611 18 C 5.669231 2.401948 3.558809 5.043776 5.341408 19 C 5.855492 3.583282 2.339818 4.857270 5.126044 20 C 5.130161 4.058346 1.353599 3.791061 4.065826 21 C 2.869491 4.873915 3.238071 2.400695 3.214698 22 C 1.743800 5.046042 4.663072 2.909009 3.875531 23 C 1.714968 6.074453 7.058696 4.514534 5.441516 24 C 2.543188 6.206840 6.649996 4.946356 5.920684 25 C 3.989215 7.223529 7.696131 6.400993 7.377692 26 C 4.705695 8.068281 9.029594 7.372765 8.335964 27 C 6.079554 9.154250 10.069330 8.703411 9.673077 28 C 6.767523 9.479982 9.958041 9.170701 10.148294 29 C 6.299394 8.779623 8.772683 8.418677 9.386747 30 C 4.984026 7.641718 7.563663 7.035007 8.002548 31 C 8.197059 10.736537 11.212566 10.596772 11.574232 32 H 7.352428 6.861611 5.487226 4.584157 3.633282 33 H 7.406470 7.252836 2.737583 4.923439 4.573420 34 H 3.017624 2.587232 4.482404 2.439867 2.839497 35 H 6.319287 2.661154 4.490200 6.026308 6.368584 36 H 3.733831 5.619454 3.028735 3.327183 4.060482 37 H 2.444679 6.689693 8.095904 5.282433 6.154315 38 H 4.431511 8.051248 9.368446 7.234353 8.165408 39 H 6.775448 9.895428 11.082043 9.497838 10.454986 40 H 7.123141 9.273303 8.913051 9.030844 9.981012 41 H 4.918537 7.250803 6.642367 6.581317 7.521475 42 H 5.267473 6.497751 2.223919 3.351864 3.512631 43 H 4.666304 6.967001 3.798553 2.601280 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197790 6.630624 6.149571 0.000000 10 N 15.698819 14.237265 13.665015 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431814 12 C 1.321305 2.197955 1.339576 7.200838 14.602661 13 C 3.608948 2.433211 1.453655 4.892257 12.323717 14 C 4.483189 2.890336 2.442518 3.774900 11.368317 15 C 4.964555 3.795850 3.315032 3.604266 10.971816 16 C 5.587174 4.289729 4.231780 4.024578 11.128607 17 C 6.168127 5.235843 5.155988 4.838930 11.391309 18 C 6.431868 5.899135 5.522095 5.126783 11.274977 19 C 5.688335 5.399731 4.754695 5.073141 11.463728 20 C 4.802527 4.315970 3.553866 4.522288 11.463109 21 C 5.792965 4.353255 3.768779 2.409295 9.945579 22 C 7.090659 5.402204 5.044669 1.299105 8.870257 23 C 9.187262 7.247410 7.169115 2.303202 7.766191 24 C 9.310066 7.570345 7.251762 1.377653 6.860295 25 C 10.641120 8.983553 8.579175 2.458622 5.385850 26 C 11.817303 10.044948 9.752060 3.743090 4.826389 27 C 13.052226 11.344983 10.983853 4.878467 3.505832 28 C 13.232856 11.694427 11.182833 5.072184 2.591206 29 C 12.202505 10.805759 10.184538 4.219951 3.506280 30 C 10.875391 9.433796 8.845835 2.835799 4.827455 31 C 14.591871 13.099003 12.550748 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589192 16.196245 33 H 2.149191 3.226975 2.128950 7.345690 14.520849 34 H 5.902455 4.280870 4.497684 4.101675 11.203247 35 H 7.463910 6.980628 6.605411 5.586043 11.055725 36 H 6.046469 4.896412 4.044287 2.566761 9.704611 37 H 10.040479 8.017377 8.055470 3.346273 7.734409 38 H 11.857228 9.960711 9.809688 4.102906 5.626906 39 H 13.960138 12.182611 11.890693 5.843229 3.488312 40 H 12.521689 11.278948 10.552428 4.848549 3.489127 41 H 10.100614 8.806560 8.111334 2.457410 5.644116 42 H 3.934462 3.309119 2.068724 4.954284 12.123446 43 H 4.151327 2.778072 2.083241 5.079186 12.380188 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070877 3.611973 1.516218 0.000000 15 C 4.720406 4.144175 2.695960 1.568029 0.000000 16 C 5.116112 5.057262 3.898163 2.589647 1.478376 17 C 5.834087 5.739305 4.984113 3.819860 2.449499 18 C 6.396792 5.871440 5.300930 4.368287 2.816579 19 C 5.874132 4.961419 4.502990 3.884631 2.437680 20 C 4.942286 3.921694 3.176061 2.672463 1.468741 21 C 5.500245 4.800075 2.594257 1.467357 1.580396 22 C 6.622994 6.176977 3.871094 2.617110 2.687369 23 C 8.502923 8.397721 6.064537 4.789384 4.902356 24 C 8.808753 8.382770 6.024630 4.833282 4.740769 25 C 10.211152 9.655180 7.301410 6.185112 5.972658 26 C 11.292216 10.882413 8.499425 7.339250 7.181347 27 C 12.584873 12.072705 9.697346 8.585146 8.354910 28 C 12.902894 12.175627 9.859330 8.844172 8.507554 29 C 11.977554 11.100241 8.855173 7.920854 7.522592 30 C 10.613629 9.797192 7.528514 6.552872 6.197459 31 C 14.299351 13.510936 11.215787 10.236605 9.862938 32 H 1.080589 3.137197 4.464567 4.892094 5.500274 33 H 3.150964 1.079889 2.879938 4.054626 4.431483 34 H 5.195461 5.483863 4.174848 2.766726 2.218490 35 H 7.452634 6.918507 6.345356 5.378026 3.813726 36 H 5.973168 4.902595 2.750845 2.174911 2.208852 37 H 9.268205 9.315228 7.001958 5.728534 5.882086 38 H 11.217596 11.003672 8.618634 7.404141 7.350013 39 H 13.432577 13.013946 10.621378 9.482134 9.287141 40 H 12.407870 11.373690 9.223824 8.393317 7.924201 41 H 9.942428 8.981345 6.797605 5.919207 5.502486 42 H 4.148715 2.668301 1.085132 2.174787 2.907818 43 H 3.892975 3.180756 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743038 4.083672 3.662321 2.647692 22 C 3.118497 4.179497 4.711679 4.634070 3.879969 23 C 4.785099 5.670690 6.420047 6.697618 6.157699 24 C 4.861921 5.630213 6.080712 6.236825 5.774339 25 C 6.107123 6.701637 6.966606 7.141369 6.828157 26 C 7.154808 7.721367 8.096293 8.395798 8.118067 27 C 8.359775 8.825060 9.067467 9.361536 9.174379 28 C 8.657892 9.038292 9.058811 9.245219 9.130345 29 C 7.822357 8.191421 8.070525 8.128092 8.011214 30 C 6.520974 6.991106 6.966716 7.000734 6.782234 31 C 10.017351 10.326052 10.263246 10.451473 10.405903 32 H 5.663519 6.312472 7.000434 6.629555 5.798395 33 H 5.513528 6.102876 5.985976 4.898888 3.914073 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477832 4.397214 4.403813 3.725950 2.718604 37 H 5.620952 6.456385 7.292879 7.671618 7.171155 38 H 7.189901 7.817047 8.373469 8.753972 8.426120 39 H 9.206859 9.664331 9.977448 10.338848 10.161119 40 H 8.326437 8.617418 8.319878 8.282366 8.231894 41 H 5.995448 6.454993 6.287703 6.172144 5.937134 42 H 4.304685 5.236434 5.258283 4.251748 2.951548 43 H 4.680523 5.870300 6.284343 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365237 0.000000 25 C 4.864294 3.588323 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975517 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211362 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331457 7.342473 9.050903 9.478807 10.911657 33 H 5.010648 6.458455 8.786976 8.609231 9.786005 34 H 2.952326 3.073054 4.321932 4.696868 6.031550 35 H 4.930409 5.374491 6.848303 6.425992 7.132689 36 H 1.084756 2.125581 4.475312 3.907887 4.939803 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869495 5.064265 4.650159 3.401998 40 H 6.932082 6.144225 5.894670 4.629254 3.402385 41 H 4.457909 3.726152 4.039145 2.673909 2.143539 42 H 2.759941 4.148496 6.475199 6.207036 7.351451 43 H 3.058117 4.073787 6.035791 6.087850 7.361717 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717610 32 H 11.926121 13.247655 13.643673 12.776291 11.401874 33 H 11.074094 12.194442 12.175030 11.023322 9.775576 34 H 6.936881 8.213847 8.682451 7.986596 6.666470 35 H 8.197759 9.056160 8.980385 8.024259 7.046432 36 H 6.270705 7.329765 7.304841 6.205654 4.916495 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631931 9.740289 9.747653 8.640848 7.374815 43 H 8.487810 9.693696 9.917529 8.980682 7.666781 31 32 33 34 35 31 C 0.000000 32 H 15.054340 0.000000 33 H 13.461821 4.166409 0.000000 34 H 10.072731 5.610050 6.085711 0.000000 35 H 10.099162 8.022412 6.978586 4.187793 0.000000 36 H 8.618912 6.900815 4.882186 3.961368 5.185155 37 H 6.628382 9.737052 9.759606 5.032183 7.665981 38 H 4.579107 11.772861 11.295686 6.812356 8.525627 39 H 2.673611 14.052490 13.176707 8.981326 9.941080 40 H 2.673770 13.255142 11.196356 8.609892 8.218135 41 H 4.593537 10.782893 8.885343 6.287558 6.417298 42 H 11.050194 5.198669 2.576495 4.789662 6.249068 43 H 11.272985 4.796780 3.545914 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634060 2.243045 0.000000 39 H 8.333336 4.693583 2.450805 0.000000 40 H 6.514261 6.336645 4.950920 4.297965 0.000000 41 H 4.097792 4.789959 4.289936 4.949507 2.475359 42 H 2.495238 7.476681 8.882268 10.717209 8.887363 43 H 3.194526 6.906373 8.551541 10.578253 9.394907 41 42 43 41 H 0.000000 42 H 6.536344 0.000000 43 H 7.010460 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202189 0.0637652 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4150537848 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000005 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1086. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2100 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1086. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2503 775. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 A.U. after 2 cycles NFock= 2 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 -0.000001011 -0.000000061 -0.000000494 2 9 0.000000557 0.000001905 -0.000000469 3 9 0.000001279 -0.000000109 0.000000693 4 8 -0.000000472 0.000000023 -0.000000203 5 1 -0.000000368 0.000000045 -0.000000265 6 7 0.000000825 -0.000000090 0.000000466 7 7 0.000000076 -0.000000167 0.000000017 8 7 0.000000465 -0.000000378 0.000000366 9 7 -0.000000427 -0.000000251 0.000000126 10 7 -0.000000655 -0.000000630 -0.000000240 11 6 0.000000311 0.000000044 0.000000194 12 6 0.000000946 -0.000000427 0.000000595 13 6 0.000000192 -0.000000669 0.000000457 14 6 0.000000032 -0.000000094 0.000000095 15 6 0.000000492 0.000000261 0.000000040 16 6 0.000000452 0.000000890 -0.000000134 17 6 0.000000752 0.000001342 -0.000000182 18 6 0.000001313 0.000001268 0.000000138 19 6 0.000001553 0.000000855 0.000000387 20 6 0.000001155 0.000000245 0.000000400 21 6 0.000000208 -0.000000239 0.000000049 22 6 -0.000000334 -0.000000116 -0.000000056 23 6 -0.000001107 0.000000134 -0.000000556 24 6 -0.000000682 -0.000000075 -0.000000361 25 6 -0.000000712 -0.000000236 -0.000000252 26 6 -0.000001091 -0.000000101 -0.000000586 27 6 -0.000001177 -0.000000322 -0.000000483 28 6 -0.000000691 -0.000000441 -0.000000220 29 6 -0.000000197 -0.000000421 0.000000003 30 6 -0.000000272 -0.000000518 0.000000003 31 6 -0.000000714 -0.000000362 0.000000204 32 1 0.000000191 0.000000340 -0.000000036 33 1 0.000001235 -0.000000660 0.000000851 34 1 -0.000000110 0.000000964 -0.000000427 35 1 0.000001512 0.000001588 0.000000098 36 1 0.000000372 -0.000000555 0.000000416 37 1 -0.000001553 0.000000169 -0.000000831 38 1 -0.000001536 0.000000024 -0.000000723 39 1 -0.000001522 -0.000000136 -0.000000638 40 1 0.000000120 -0.000000640 0.000000344 41 1 0.000000097 -0.000000493 0.000000262 42 1 0.000000601 -0.000000871 0.000000617 43 1 -0.000000101 -0.000001034 0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001905 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000061 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 108 169 DE= -1.23D-11 DEPred=-5.40D-12 R= 2.27D+00 Trust test= 2.27D+00 RLast= 2.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00045 0.00260 0.00400 0.00476 0.00966 Eigenvalues --- 0.01206 0.01517 0.01569 0.01629 0.01832 Eigenvalues --- 0.01872 0.01972 0.02032 0.02061 0.02112 Eigenvalues --- 0.02130 0.02170 0.02178 0.02188 0.02218 Eigenvalues --- 0.02225 0.02235 0.02269 0.02319 0.02439 Eigenvalues --- 0.02485 0.02546 0.02588 0.02649 0.02846 Eigenvalues --- 0.03428 0.03868 0.04153 0.05384 0.05661 Eigenvalues --- 0.05806 0.05967 0.06613 0.06713 0.07557 Eigenvalues --- 0.07771 0.08659 0.09176 0.10424 0.12679 Eigenvalues --- 0.13301 0.14640 0.15682 0.15895 0.15959 Eigenvalues --- 0.15997 0.16007 0.16020 0.16044 0.16124 Eigenvalues --- 0.16709 0.17807 0.20001 0.20669 0.21508 Eigenvalues --- 0.22025 0.22525 0.22911 0.23199 0.24010 Eigenvalues --- 0.24130 0.24358 0.24518 0.24690 0.24996 Eigenvalues --- 0.25250 0.25879 0.26306 0.27582 0.28555 Eigenvalues --- 0.29481 0.29815 0.31016 0.31946 0.32432 Eigenvalues --- 0.33170 0.33957 0.34474 0.35049 0.35157 Eigenvalues --- 0.35339 0.35379 0.35426 0.35479 0.35543 Eigenvalues --- 0.35614 0.35697 0.35852 0.35984 0.36023 Eigenvalues --- 0.36158 0.36226 0.36729 0.40833 0.42353 Eigenvalues --- 0.42757 0.43840 0.44571 0.46048 0.46635 Eigenvalues --- 0.46899 0.48144 0.48379 0.49350 0.49978 Eigenvalues --- 0.51294 0.51657 0.52407 0.52835 0.53939 Eigenvalues --- 0.55192 0.56555 0.57266 0.59378 0.60708 Eigenvalues --- 0.64954 0.67586 1.39240 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-8.19366136D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49271 0.50729 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001164 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 -0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R4 2.55793 -0.00000 0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60609 0.00000 -0.00000 0.00000 -0.00000 2.60609 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 -0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 -0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45495 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-0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.078527D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733270 5.276101 7.319212 2 9 0 -1.124125 7.878327 3.771857 3 9 0 3.834267 9.718497 3.961296 4 8 0 3.139162 5.677380 4.877612 5 1 0 3.376268 5.429700 3.957912 6 7 0 5.318348 7.406724 0.969478 7 7 0 4.494890 6.002086 2.518924 8 7 0 4.996970 7.113132 3.110063 9 7 0 2.017032 7.547516 8.471828 10 7 0 -0.448387 9.374293 15.437593 11 6 0 4.707949 6.228373 1.237021 12 6 0 5.478136 7.936515 2.169327 13 6 0 4.934107 7.260003 4.554913 14 6 0 3.530502 6.987230 5.059297 15 6 0 2.380861 8.044490 4.920582 16 6 0 1.044658 7.520232 4.566589 17 6 0 0.090950 8.347768 4.105488 18 6 0 0.283557 9.778287 4.193685 19 6 0 1.559022 10.217548 4.182558 20 6 0 2.589645 9.395839 4.384425 21 6 0 3.039721 7.615070 6.291404 22 6 0 2.290631 6.927841 7.363306 23 6 0 1.090234 5.482051 8.895666 24 6 0 1.333306 6.743637 9.357391 25 6 0 0.942631 7.293542 10.668639 26 6 0 0.246553 6.522472 11.606378 27 6 0 -0.113334 7.052186 12.832519 28 6 0 0.220984 8.374231 13.142780 29 6 0 0.916075 9.154791 12.215161 30 6 0 1.270833 8.614318 10.991129 31 6 0 -0.149470 8.927610 14.412416 32 1 0 4.412987 5.519302 0.476831 33 1 0 5.925053 8.892354 2.399106 34 1 0 0.837724 6.466668 4.694970 35 1 0 -0.579297 10.398535 4.430232 36 1 0 3.646807 8.420224 6.691240 37 1 0 0.580719 4.667184 9.387375 38 1 0 -0.020384 5.496239 11.383019 39 1 0 -0.652362 6.446760 13.551788 40 1 0 1.175012 10.179353 12.455905 41 1 0 1.809191 9.212568 10.267174 42 1 0 5.278857 8.256573 4.810857 43 1 0 5.595449 6.522450 5.016056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245952 0.000000 3 F 5.951863 5.292236 0.000000 4 O 2.845868 4.923665 4.201599 0.000000 5 H 3.744512 5.126786 4.313184 0.981536 0.000000 6 N 7.596805 7.041392 4.061744 4.797186 4.075664 7 N 5.585370 6.055036 4.040863 2.739862 1.910400 8 N 5.634124 6.204136 2.977315 2.938888 2.485853 9 N 2.562883 5.662688 5.325448 4.204161 5.167989 10 N 9.352161 11.780660 12.254183 11.749506 12.726779 11 C 6.837294 6.569691 4.512867 4.002323 3.132810 12 C 6.900952 6.794214 3.014784 4.231938 3.728406 13 C 4.671464 6.139844 2.757938 2.414676 2.476547 14 C 3.356370 4.910917 2.959341 1.379081 1.913828 15 C 3.719781 3.692168 2.415558 2.485976 2.958834 16 C 3.617629 2.337403 3.602870 2.807096 3.190176 17 C 4.739237 1.344653 3.988999 4.125378 4.396614 18 C 5.669238 2.401948 3.558809 5.043776 5.341410 19 C 5.855498 3.583282 2.339818 4.857270 5.126045 20 C 5.130165 4.058346 1.353599 3.791061 4.065827 21 C 2.869491 4.873914 3.238072 2.400695 3.214699 22 C 1.743800 5.046037 4.663073 2.909009 3.875532 23 C 1.714968 6.074450 7.058697 4.514533 5.441517 24 C 2.543188 6.206826 6.649996 4.946356 5.920684 25 C 3.989215 7.223507 7.696130 6.400994 7.377693 26 C 4.705695 8.068261 9.029593 7.372765 8.335965 27 C 6.079554 9.154224 10.069328 8.703411 9.673078 28 C 6.767523 9.479950 9.958038 9.170702 10.148295 29 C 6.299394 8.779588 8.772680 8.418678 9.386748 30 C 4.984026 7.641688 7.563660 7.035009 8.002549 31 C 8.197059 10.736501 11.212563 10.596773 11.574233 32 H 7.352428 6.861618 5.487227 4.584156 3.633282 33 H 7.406468 7.252834 2.737579 4.923438 4.573418 34 H 3.017631 2.587233 4.482404 2.439867 2.839500 35 H 6.319295 2.661154 4.490200 6.026308 6.368587 36 H 3.733830 5.619452 3.028737 3.327183 4.060482 37 H 2.444679 6.689692 8.095905 5.282432 6.154315 38 H 4.431511 8.051234 9.368446 7.234353 8.165408 39 H 6.775448 9.895403 11.082041 9.497838 10.454986 40 H 7.123141 9.273265 8.913047 9.030846 9.981013 41 H 4.918538 7.250771 6.642364 6.581319 7.521477 42 H 5.267470 6.497751 2.223919 3.351864 3.512631 43 H 4.666298 6.967002 3.798553 2.601281 2.690454 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197790 6.630626 6.149572 0.000000 10 N 15.698819 14.237268 13.665020 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431814 12 C 1.321305 2.197955 1.339576 7.200838 14.602663 13 C 3.608948 2.433211 1.453655 4.892260 12.323725 14 C 4.483189 2.890337 2.442518 3.774901 11.368319 15 C 4.964554 3.795852 3.315032 3.604261 10.971807 16 C 5.587175 4.289733 4.231781 4.024567 11.128587 17 C 6.168129 5.235848 5.155990 4.838917 11.391280 18 C 6.431869 5.899140 5.522097 5.126771 11.274947 19 C 5.688334 5.399734 4.754696 5.073133 11.463708 20 C 4.802527 4.315972 3.553866 4.522283 11.463099 21 C 5.792964 4.353256 3.768778 2.409296 9.945580 22 C 7.090658 5.402205 5.044669 1.299105 8.870257 23 C 9.187260 7.247410 7.169115 2.303202 7.766191 24 C 9.310066 7.570346 7.251763 1.377652 6.860295 25 C 10.641119 8.983555 8.579177 2.458622 5.385850 26 C 11.817303 10.044949 9.752062 3.743089 4.826389 27 C 13.052226 11.344985 10.983855 4.878467 3.505832 28 C 13.232856 11.694429 11.182837 5.072184 2.591206 29 C 12.202505 10.805762 10.184542 4.219951 3.506281 30 C 10.875391 9.433798 8.845838 2.835799 4.827456 31 C 14.591871 13.099005 12.550752 6.472170 1.157525 32 H 2.150521 2.099984 3.132929 8.589192 16.196244 33 H 2.149191 3.226975 2.128950 7.345690 14.520852 34 H 5.902456 4.280874 4.497686 4.101665 11.203228 35 H 7.463911 6.980633 6.605412 5.586029 11.055687 36 H 6.046469 4.896413 4.044287 2.566764 9.704615 37 H 10.040478 8.017376 8.055469 3.346272 7.734409 38 H 11.857227 9.960711 9.809688 4.102906 5.626906 39 H 13.960137 12.182612 11.890695 5.843229 3.488312 40 H 12.521689 11.278951 10.552433 4.848549 3.489127 41 H 10.100614 8.806563 8.111338 2.457410 5.644116 42 H 3.934462 3.309119 2.068724 4.954288 12.123454 43 H 4.151327 2.778071 2.083241 5.079191 12.380202 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070877 3.611972 1.516218 0.000000 15 C 4.720407 4.144174 2.695960 1.568029 0.000000 16 C 5.116115 5.057261 3.898163 2.589647 1.478376 17 C 5.834091 5.739305 4.984113 3.819860 2.449499 18 C 6.396796 5.871440 5.300930 4.368287 2.816579 19 C 5.874134 4.961418 4.502990 3.884631 2.437680 20 C 4.942288 3.921692 3.176061 2.672463 1.468741 21 C 5.500245 4.800074 2.594257 1.467357 1.580396 22 C 6.622995 6.176976 3.871094 2.617110 2.687368 23 C 8.502923 8.397720 6.064537 4.789384 4.902356 24 C 8.808753 8.382770 6.024633 4.833283 4.740766 25 C 10.211152 9.655181 7.301414 6.185113 5.972653 26 C 11.292215 10.882413 8.499428 7.339250 7.181342 27 C 12.584873 12.072706 9.697351 8.585147 8.354904 28 C 12.902894 12.175628 9.859336 8.844173 8.507546 29 C 11.977554 11.100243 8.855180 7.920855 7.522583 30 C 10.613629 9.797193 7.528520 6.552873 6.197451 31 C 14.299351 13.510938 11.215794 10.236607 9.862930 32 H 1.080589 3.137197 4.464567 4.892094 5.500276 33 H 3.150964 1.079889 2.879939 4.054625 4.431480 34 H 5.195464 5.483863 4.174848 2.766726 2.218489 35 H 7.452638 6.918506 6.345356 5.378026 3.813725 36 H 5.973168 4.902595 2.750845 2.174911 2.208852 37 H 9.268205 9.315226 7.001956 5.728534 5.882087 38 H 11.217595 11.003672 8.618636 7.404141 7.350010 39 H 13.432577 13.013946 10.621382 9.482134 9.287136 40 H 12.407870 11.373693 9.223832 8.393318 7.924191 41 H 9.942428 8.981347 6.797613 5.919208 5.502477 42 H 4.148715 2.668301 1.085132 2.174787 2.907817 43 H 3.892974 3.180756 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638988 3.743037 4.083672 3.662321 2.647693 22 C 3.118494 4.179494 4.711676 4.634068 3.879969 23 C 4.785098 5.670688 6.420047 6.697618 6.157700 24 C 4.861913 5.630202 6.080702 6.236819 5.774336 25 C 6.107111 6.701619 6.966589 7.141358 6.828151 26 C 7.154797 7.721352 8.096278 8.395789 8.118062 27 C 8.359761 8.825040 9.067448 9.361524 9.174372 28 C 8.657875 9.038267 9.058786 9.245202 9.130336 29 C 7.822338 8.191393 8.070496 8.128072 8.011203 30 C 6.520957 6.991082 6.966691 7.000717 6.782225 31 C 10.017333 10.326025 10.263217 10.451454 10.405892 32 H 5.663523 6.312478 7.000439 6.629559 5.798397 33 H 5.513525 6.102874 5.985972 4.898884 3.914069 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181819 1.088659 2.160210 3.324107 36 H 3.477831 4.397213 4.403813 3.725950 2.718605 37 H 5.620952 6.456385 7.292880 7.671620 7.171156 38 H 7.189894 7.817037 8.373460 8.753966 8.426117 39 H 9.206846 9.664312 9.977430 10.338837 10.161113 40 H 8.326416 8.617387 8.319845 8.282342 8.231881 41 H 5.995429 6.454967 6.287676 6.172125 5.937123 42 H 4.304685 5.236434 5.258283 4.251747 2.951547 43 H 4.680523 5.870301 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365237 0.000000 25 C 4.864294 3.588323 2.539039 1.474582 0.000000 26 C 6.102828 4.727181 3.023613 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447347 6.306965 5.211361 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120047 4.128594 3.772887 2.484441 1.398630 31 C 8.822956 7.722896 6.621426 5.702775 4.228325 32 H 6.331458 7.342474 9.050903 9.478807 10.911656 33 H 5.010646 6.458453 8.786975 8.609231 9.786005 34 H 2.952325 3.073050 4.321930 4.696859 6.031537 35 H 4.930408 5.374488 6.848302 6.425980 7.132668 36 H 1.084756 2.125581 4.475312 3.907889 4.939806 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932082 6.144225 5.894670 4.629254 3.402385 41 H 4.457909 3.726152 4.039145 2.673909 2.143539 42 H 2.759941 4.148496 6.475198 6.207038 7.351455 43 H 3.058116 4.073788 6.035790 6.087855 7.361725 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384276 0.000000 31 C 3.716904 2.452468 1.433681 2.452535 3.717610 32 H 11.926120 13.247654 13.643672 12.776290 11.401873 33 H 11.074094 12.194443 12.175032 11.023325 9.775578 34 H 6.936870 8.213833 8.682434 7.986578 6.666453 35 H 8.197741 9.056136 8.980353 8.024223 7.046401 36 H 6.270708 7.329768 7.304845 6.205659 4.916500 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631935 9.740294 9.747660 8.640856 7.374822 43 H 8.487817 9.693705 9.917541 8.980695 7.666792 31 32 33 34 35 31 C 0.000000 32 H 15.054339 0.000000 33 H 13.461824 4.166409 0.000000 34 H 10.072713 5.610054 6.085710 0.000000 35 H 10.099127 8.022418 6.978583 4.187793 0.000000 36 H 8.618917 6.900816 4.882184 3.961367 5.185154 37 H 6.628382 9.737052 9.759604 5.032182 7.665982 38 H 4.579107 11.772860 11.295685 6.812347 8.525616 39 H 2.673612 14.052489 13.176708 8.981313 9.941058 40 H 2.673770 13.255141 11.196360 8.609872 8.218093 41 H 4.593538 10.782893 8.885345 6.287541 6.417264 42 H 11.050202 5.198670 2.576495 4.789661 6.249067 43 H 11.272998 4.796779 3.545915 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634062 2.243045 0.000000 39 H 8.333339 4.693583 2.450805 0.000000 40 H 6.514267 6.336645 4.950920 4.297965 0.000000 41 H 4.097798 4.789959 4.289936 4.949507 2.475359 42 H 2.495237 7.476680 8.882270 10.717213 8.887372 43 H 3.194526 6.906371 8.551544 10.578260 9.394922 41 42 43 41 H 0.000000 42 H 6.536353 0.000000 43 H 7.010472 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202194 0.0637653 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4153607472 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000007 -0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1785. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2831 1701. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1463. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1998 1914. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 A.U. after 4 cycles NFock= 4 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 -0.000000972 0.000000217 -0.000000515 2 9 0.000000690 0.000001936 -0.000000459 3 9 0.000001412 -0.000000090 0.000000653 4 8 -0.000000420 -0.000000046 -0.000000255 5 1 -0.000000414 0.000000102 -0.000000145 6 7 0.000000909 -0.000000146 0.000000458 7 7 0.000000070 -0.000000037 0.000000119 8 7 0.000000397 -0.000000448 0.000000382 9 7 -0.000000139 -0.000000272 -0.000000226 10 7 -0.000000644 -0.000000552 -0.000000015 11 6 0.000000385 0.000000074 0.000000129 12 6 0.000000862 -0.000000461 0.000000588 13 6 0.000000303 -0.000000652 0.000000289 14 6 0.000000053 -0.000000305 0.000000114 15 6 0.000000504 0.000000325 0.000000177 16 6 0.000000251 0.000000925 -0.000000251 17 6 0.000000760 0.000001398 -0.000000191 18 6 0.000001325 0.000001221 0.000000122 19 6 0.000001436 0.000000757 0.000000401 20 6 0.000001045 0.000000314 0.000000440 21 6 0.000000025 -0.000000232 0.000000244 22 6 -0.000000324 -0.000000114 -0.000000122 23 6 -0.000001204 -0.000000027 -0.000000603 24 6 -0.000000764 -0.000000143 -0.000000230 25 6 -0.000000728 -0.000000215 -0.000000235 26 6 -0.000001219 -0.000000135 -0.000000465 27 6 -0.000001157 -0.000000157 -0.000000437 28 6 -0.000000675 -0.000000406 -0.000000156 29 6 -0.000000244 -0.000000539 0.000000152 30 6 -0.000000236 -0.000000375 0.000000074 31 6 -0.000000649 -0.000000566 -0.000000246 32 1 0.000000196 0.000000310 -0.000000038 33 1 0.000001260 -0.000000636 0.000000859 34 1 -0.000000089 0.000000948 -0.000000422 35 1 0.000001547 0.000001554 0.000000080 36 1 0.000000367 -0.000000555 0.000000395 37 1 -0.000001590 0.000000151 -0.000000791 38 1 -0.000001562 0.000000017 -0.000000757 39 1 -0.000001514 -0.000000128 -0.000000683 40 1 0.000000158 -0.000000672 0.000000332 41 1 0.000000120 -0.000000494 0.000000240 42 1 0.000000613 -0.000000831 0.000000636 43 1 -0.000000145 -0.000001016 0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001936 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000032 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 108 170 DE= 3.64D-12 DEPred=-1.08D-11 R=-3.37D-01 Trust test=-3.37D-01 RLast= 2.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00091 0.00228 0.00297 0.00463 0.00959 Eigenvalues --- 0.01203 0.01526 0.01560 0.01626 0.01831 Eigenvalues --- 0.01872 0.01971 0.02026 0.02062 0.02113 Eigenvalues --- 0.02130 0.02170 0.02176 0.02187 0.02218 Eigenvalues --- 0.02225 0.02235 0.02265 0.02317 0.02440 Eigenvalues --- 0.02486 0.02546 0.02588 0.02649 0.02842 Eigenvalues --- 0.03431 0.03857 0.04178 0.05367 0.05651 Eigenvalues --- 0.05822 0.05969 0.06608 0.06712 0.07558 Eigenvalues --- 0.07771 0.08653 0.09174 0.10423 0.12654 Eigenvalues --- 0.13304 0.14640 0.15659 0.15895 0.15960 Eigenvalues --- 0.15997 0.16007 0.16020 0.16043 0.16120 Eigenvalues --- 0.16690 0.17815 0.19990 0.20595 0.21509 Eigenvalues --- 0.22026 0.22539 0.22911 0.23203 0.24009 Eigenvalues --- 0.24124 0.24349 0.24498 0.24679 0.24997 Eigenvalues --- 0.25255 0.25878 0.26298 0.27624 0.28523 Eigenvalues --- 0.29485 0.29813 0.30999 0.31938 0.32433 Eigenvalues --- 0.33169 0.33965 0.34469 0.35050 0.35157 Eigenvalues --- 0.35341 0.35383 0.35426 0.35479 0.35545 Eigenvalues --- 0.35613 0.35697 0.35863 0.35983 0.36023 Eigenvalues --- 0.36145 0.36218 0.36722 0.40835 0.42359 Eigenvalues --- 0.42757 0.43824 0.44580 0.46049 0.46637 Eigenvalues --- 0.46899 0.48150 0.48380 0.49349 0.49963 Eigenvalues --- 0.51253 0.51616 0.52405 0.52831 0.53925 Eigenvalues --- 0.55191 0.56530 0.57223 0.59375 0.60663 Eigenvalues --- 0.64966 0.67582 1.38518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-1.39146209D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.81780 0.18220 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000979 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 -0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 -0.00000 -0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 0.00000 0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 0.00000 -0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96314 0.00000 0.00000 0.00000 0.00000 2.96315 R22 2.77290 -0.00000 0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 0.00000 0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 0.00000 0.00000 -0.00000 -0.00000 2.77552 R25 2.98652 0.00000 -0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 -0.00000 -0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 -0.00000 -0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 -0.00000 -0.00000 0.00000 0.00000 2.54930 R30 2.05727 -0.00000 -0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 0.00000 0.00000 0.00000 0.00000 2.51989 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64456 0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 -0.00000 -0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 -0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 -0.00000 -0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 -0.00000 -0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 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-0.00022 D109 -0.00026 -0.00000 -0.00000 0.00000 0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 0.00000 0.00000 3.14148 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 0.000052 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.171997D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733251 5.276108 7.319206 2 9 0 -1.124122 7.878320 3.771833 3 9 0 3.834266 9.718498 3.961301 4 8 0 3.139161 5.677380 4.877615 5 1 0 3.376267 5.429700 3.957915 6 7 0 5.318356 7.406725 0.969485 7 7 0 4.494891 6.002089 2.518928 8 7 0 4.996972 7.113133 3.110069 9 7 0 2.017029 7.547517 8.471829 10 7 0 -0.448367 9.374288 15.437604 11 6 0 4.707954 6.228375 1.237026 12 6 0 5.478142 7.936516 2.169334 13 6 0 4.934106 7.260005 4.554918 14 6 0 3.530499 6.987232 5.059299 15 6 0 2.380857 8.044490 4.920579 16 6 0 1.044656 7.520229 4.566580 17 6 0 0.090951 8.347763 4.105471 18 6 0 0.283555 9.778282 4.193665 19 6 0 1.559019 10.217546 4.182546 20 6 0 2.589642 9.395839 4.384421 21 6 0 3.039713 7.615072 6.291403 22 6 0 2.290622 6.927844 7.363305 23 6 0 1.090219 5.482056 8.895662 24 6 0 1.333300 6.743639 9.357391 25 6 0 0.942630 7.293543 10.668641 26 6 0 0.246556 6.522472 11.606383 27 6 0 -0.113325 7.052183 12.832526 28 6 0 0.220994 8.374228 13.142787 29 6 0 0.916081 9.154790 12.215166 30 6 0 1.270834 8.614318 10.991132 31 6 0 -0.149455 8.927606 14.412425 32 1 0 4.412992 5.519305 0.476835 33 1 0 5.925060 8.892353 2.399114 34 1 0 0.837723 6.466665 4.694962 35 1 0 -0.579302 10.398529 4.430205 36 1 0 3.646797 8.420228 6.691240 37 1 0 0.580699 4.667190 9.387369 38 1 0 -0.020382 5.496238 11.383023 39 1 0 -0.652350 6.446757 13.551796 40 1 0 1.175019 10.179350 12.455910 41 1 0 1.809189 9.212568 10.267175 42 1 0 5.278855 8.256575 4.810863 43 1 0 5.595447 6.522452 5.016064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245946 0.000000 3 F 5.951859 5.292237 0.000000 4 O 2.845869 4.923664 4.201600 0.000000 5 H 3.744512 5.126779 4.313185 0.981536 0.000000 6 N 7.596806 7.041383 4.061746 4.797187 4.075665 7 N 5.585371 6.055025 4.040862 2.739862 1.910400 8 N 5.634126 6.204130 2.977315 2.938889 2.485855 9 N 2.562883 5.662704 5.325446 4.204161 5.167988 10 N 9.352161 11.780696 12.254182 11.749505 12.726778 11 C 6.837294 6.569678 4.512866 4.002324 3.132812 12 C 6.900954 6.794209 3.014786 4.231939 3.728407 13 C 4.671467 6.139842 2.757937 2.414676 2.476548 14 C 3.356371 4.910917 2.959340 1.379081 1.913828 15 C 3.719778 3.692168 2.415558 2.485976 2.958832 16 C 3.617623 2.337402 3.602870 2.807095 3.190172 17 C 4.739232 1.344653 3.988999 4.125377 4.396609 18 C 5.669233 2.401948 3.558809 5.043775 5.341406 19 C 5.855494 3.583282 2.339818 4.857270 5.126043 20 C 5.130161 4.058346 1.353599 3.791061 4.065826 21 C 2.869491 4.873916 3.238069 2.400695 3.214698 22 C 1.743800 5.046043 4.663070 2.909009 3.875531 23 C 1.714968 6.074455 7.058694 4.514534 5.441516 24 C 2.543188 6.206841 6.649994 4.946356 5.920684 25 C 3.989215 7.223530 7.696128 6.400993 7.377692 26 C 4.705695 8.068287 9.029592 7.372765 8.335964 27 C 6.079554 9.154254 10.069327 8.703411 9.673077 28 C 6.767523 9.479981 9.958037 9.170702 10.148294 29 C 6.299394 8.779617 8.772678 8.418677 9.386747 30 C 4.984026 7.641713 7.563658 7.035008 8.002548 31 C 8.197059 10.736535 11.212562 10.596772 11.574232 32 H 7.352428 6.861603 5.487226 4.584157 3.633282 33 H 7.406470 7.252833 2.737583 4.923439 4.573420 34 H 3.017625 2.587232 4.482405 2.439867 2.839497 35 H 6.319290 2.661153 4.490200 6.026307 6.368582 36 H 3.733831 5.619454 3.028732 3.327183 4.060481 37 H 2.444679 6.689695 8.095902 5.282433 6.154315 38 H 4.431511 8.051259 9.368445 7.234353 8.165408 39 H 6.775448 9.895434 11.082041 9.497838 10.454986 40 H 7.123141 9.273294 8.913045 9.030845 9.981012 41 H 4.918537 7.250793 6.642361 6.581318 7.521475 42 H 5.267473 6.497751 2.223918 3.351864 3.512631 43 H 4.666304 6.967000 3.798552 2.601279 2.690454 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197789 6.630624 6.149571 0.000000 10 N 15.698818 14.237265 13.665016 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830938 15.431813 12 C 1.321305 2.197955 1.339576 7.200838 14.602660 13 C 3.608948 2.433211 1.453655 4.892258 12.323719 14 C 4.483189 2.890336 2.442517 3.774900 11.368317 15 C 4.964553 3.795849 3.315031 3.604265 10.971814 16 C 5.587171 4.289726 4.231779 4.024577 11.128604 17 C 6.168122 5.235838 5.155985 4.838931 11.391307 18 C 6.431862 5.899130 5.522092 5.126785 11.274976 19 C 5.688329 5.399727 4.754693 5.073143 11.463727 20 C 4.802525 4.315968 3.553865 4.522287 11.463107 21 C 5.792964 4.353254 3.768778 2.409295 9.945579 22 C 7.090658 5.402204 5.044668 1.299105 8.870257 23 C 9.187261 7.247410 7.169115 2.303202 7.766191 24 C 9.310066 7.570345 7.251762 1.377653 6.860295 25 C 10.641119 8.983553 8.579175 2.458622 5.385850 26 C 11.817303 10.044948 9.752060 3.743090 4.826389 27 C 13.052226 11.344983 10.983853 4.878467 3.505832 28 C 13.232855 11.694427 11.182834 5.072184 2.591206 29 C 12.202504 10.805760 10.184539 4.219951 3.506280 30 C 10.875390 9.433796 8.845836 2.835799 4.827455 31 C 14.591870 13.099003 12.550748 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589191 16.196244 33 H 2.149191 3.226975 2.128950 7.345690 14.520849 34 H 5.902454 4.280868 4.497684 4.101674 11.203244 35 H 7.463903 6.980623 6.605408 5.586047 11.055725 36 H 6.046468 4.896412 4.044287 2.566761 9.704611 37 H 10.040479 8.017377 8.055470 3.346273 7.734409 38 H 11.857228 9.960710 9.809687 4.102906 5.626906 39 H 13.960137 12.182611 11.890693 5.843229 3.488312 40 H 12.521688 11.278948 10.552429 4.848550 3.489127 41 H 10.100612 8.806560 8.111335 2.457410 5.644116 42 H 3.934462 3.309119 2.068724 4.954285 12.123447 43 H 4.151327 2.778072 2.083241 5.079187 12.380192 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070876 3.611973 1.516218 0.000000 15 C 4.720404 4.144175 2.695961 1.568029 0.000000 16 C 5.116109 5.057260 3.898162 2.589647 1.478376 17 C 5.834081 5.739301 4.984112 3.819860 2.449499 18 C 6.396786 5.871436 5.300929 4.368287 2.816579 19 C 5.874126 4.961416 4.502990 3.884631 2.437680 20 C 4.942284 3.921692 3.176061 2.672463 1.468741 21 C 5.500244 4.800074 2.594258 1.467357 1.580396 22 C 6.622994 6.176976 3.871094 2.617110 2.687369 23 C 8.502923 8.397721 6.064538 4.789384 4.902356 24 C 8.808752 8.382770 6.024631 4.833282 4.740769 25 C 10.211151 9.655180 7.301411 6.185112 5.972657 26 C 11.292215 10.882412 8.499425 7.339250 7.181347 27 C 12.584872 12.072705 9.697347 8.585146 8.354910 28 C 12.902893 12.175626 9.859331 8.844172 8.507552 29 C 11.977553 11.100241 8.855175 7.920854 7.522589 30 C 10.613628 9.797192 7.528516 6.552872 6.197456 31 C 14.299350 13.510936 11.215789 10.236605 9.862937 32 H 1.080589 3.137197 4.464567 4.892093 5.500272 33 H 3.150964 1.079889 2.879938 4.054626 4.431482 34 H 5.195459 5.483862 4.174848 2.766726 2.218490 35 H 7.452627 6.918502 6.345356 5.378027 3.813726 36 H 5.973167 4.902595 2.750846 2.174911 2.208851 37 H 9.268205 9.315228 7.001958 5.728534 5.882086 38 H 11.217595 11.003671 8.618633 7.404141 7.350015 39 H 13.432577 13.013945 10.621378 9.482134 9.287142 40 H 12.407869 11.373690 9.223827 8.393317 7.924197 41 H 9.942427 8.981345 6.797609 5.919207 5.502482 42 H 4.148715 2.668301 1.085132 2.174787 2.907819 43 H 3.892975 3.180756 1.092709 2.117049 3.557992 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743038 4.083674 3.662322 2.647692 22 C 3.118497 4.179499 4.711681 4.634071 3.879969 23 C 4.785100 5.670692 6.420050 6.697619 6.157699 24 C 4.861921 5.630214 6.080714 6.236827 5.774339 25 C 6.107123 6.701637 6.966608 7.141370 6.828156 26 C 7.154810 7.721372 8.096299 8.395802 8.118067 27 C 8.359776 8.825063 9.067471 9.361539 9.174379 28 C 8.657890 9.038291 9.058811 9.245218 9.130343 29 C 7.822352 8.191416 8.070521 8.128088 8.011210 30 C 6.520970 6.991102 6.966712 7.000731 6.782231 31 C 10.017349 10.326051 10.263245 10.451472 10.405900 32 H 5.663514 6.312465 7.000426 6.629549 5.798392 33 H 5.513526 6.102873 5.985973 4.898886 3.914072 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477832 4.397214 4.403815 3.725952 2.718603 37 H 5.620952 6.456386 7.292881 7.671620 7.171154 38 H 7.189906 7.817055 8.373478 8.753978 8.426122 39 H 9.206861 9.664336 9.977454 10.338852 10.161120 40 H 8.326431 8.617410 8.319871 8.282359 8.231888 41 H 5.995441 6.454985 6.287695 6.172138 5.937128 42 H 4.304685 5.236434 5.258284 4.251749 2.951548 43 H 4.680522 5.870300 6.284343 5.535452 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365238 0.000000 25 C 4.864294 3.588324 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975517 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211362 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484442 1.398630 31 C 8.822956 7.722896 6.621426 5.702775 4.228325 32 H 6.331456 7.342472 9.050903 9.478806 10.911656 33 H 5.010647 6.458454 8.786976 8.609231 9.786005 34 H 2.952326 3.073053 4.321931 4.696867 6.031548 35 H 4.930412 5.374495 6.848307 6.425996 7.132692 36 H 1.084756 2.125581 4.475312 3.907887 4.939803 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869495 5.064266 4.650159 3.401998 40 H 6.932082 6.144225 5.894670 4.629254 3.402385 41 H 4.457909 3.726152 4.039145 2.673909 2.143539 42 H 2.759942 4.148496 6.475199 6.207036 7.351452 43 H 3.058117 4.073788 6.035791 6.087852 7.361719 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716904 2.452468 1.433680 2.452534 3.717610 32 H 11.926121 13.247654 13.643672 12.776289 11.401872 33 H 11.074093 12.194442 12.175030 11.023322 9.775576 34 H 6.936882 8.213846 8.682448 7.986591 6.666465 35 H 8.197767 9.056166 8.980387 8.024256 7.046430 36 H 6.270705 7.329765 7.304841 6.205655 4.916496 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631931 9.740289 9.747654 8.640850 7.374817 43 H 8.487810 9.693697 9.917533 8.980687 7.666786 31 32 33 34 35 31 C 0.000000 32 H 15.054338 0.000000 33 H 13.461821 4.166409 0.000000 34 H 10.072728 5.610047 6.085711 0.000000 35 H 10.099163 8.022403 6.978583 4.187793 0.000000 36 H 8.618913 6.900814 4.882185 3.961368 5.185158 37 H 6.628382 9.737052 9.759606 5.032182 7.665984 38 H 4.579107 11.772861 11.295685 6.812359 8.525639 39 H 2.673611 14.052490 13.176706 8.981327 9.941090 40 H 2.673770 13.255140 11.196357 8.609885 8.218128 41 H 4.593537 10.782891 8.885343 6.287551 6.417290 42 H 11.050196 5.198669 2.576496 4.789662 6.249069 43 H 11.272988 4.796780 3.545914 4.768874 7.314009 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634059 2.243045 0.000000 39 H 8.333336 4.693583 2.450805 0.000000 40 H 6.514263 6.336645 4.950920 4.297965 0.000000 41 H 4.097794 4.789959 4.289936 4.949507 2.475359 42 H 2.495238 7.476681 8.882266 10.717208 8.887366 43 H 3.194528 6.906374 8.551539 10.578252 9.394914 41 42 43 41 H 0.000000 42 H 6.536348 0.000000 43 H 7.010467 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202191 0.0637652 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4151625002 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000009 0.000005 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 576. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1211 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 109. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2999 2912. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000893 0.000000177 -0.000000503 2 9 0.000000570 0.000001909 -0.000000449 3 9 0.000001458 -0.000000066 0.000000577 4 8 -0.000000446 -0.000000012 -0.000000259 5 1 -0.000000403 0.000000092 -0.000000156 6 7 0.000000850 -0.000000100 0.000000475 7 7 0.000000104 -0.000000139 0.000000081 8 7 0.000000437 -0.000000365 0.000000345 9 7 -0.000000287 -0.000000208 -0.000000280 10 7 -0.000000651 -0.000000646 -0.000000240 11 6 0.000000354 0.000000053 0.000000146 12 6 0.000000892 -0.000000460 0.000000602 13 6 0.000000291 -0.000000664 0.000000353 14 6 -0.000000050 -0.000000276 0.000000091 15 6 0.000000521 0.000000219 0.000000079 16 6 0.000000281 0.000000924 -0.000000248 17 6 0.000000886 0.000001374 -0.000000136 18 6 0.000001293 0.000001244 0.000000162 19 6 0.000001442 0.000000823 0.000000392 20 6 0.000000991 0.000000296 0.000000454 21 6 0.000000060 -0.000000278 0.000000340 22 6 -0.000000322 -0.000000142 -0.000000107 23 6 -0.000001114 -0.000000022 -0.000000608 24 6 -0.000000787 -0.000000119 -0.000000193 25 6 -0.000000713 -0.000000192 -0.000000222 26 6 -0.000001189 -0.000000136 -0.000000498 27 6 -0.000001175 -0.000000181 -0.000000469 28 6 -0.000000701 -0.000000463 -0.000000212 29 6 -0.000000226 -0.000000498 0.000000105 30 6 -0.000000221 -0.000000431 0.000000053 31 6 -0.000000682 -0.000000387 0.000000093 32 1 0.000000202 0.000000324 -0.000000042 33 1 0.000001233 -0.000000649 0.000000850 34 1 -0.000000073 0.000000987 -0.000000437 35 1 0.000001560 0.000001571 0.000000133 36 1 0.000000387 -0.000000549 0.000000373 37 1 -0.000001573 0.000000133 -0.000000781 38 1 -0.000001559 0.000000012 -0.000000759 39 1 -0.000001535 -0.000000130 -0.000000677 40 1 0.000000149 -0.000000661 0.000000335 41 1 0.000000134 -0.000000497 0.000000247 42 1 0.000000608 -0.000000838 0.000000637 43 1 -0.000000106 -0.000001031 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001909 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000052 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 108 171 DE= 9.09D-12 DEPred=-3.17D-12 R=-2.87D+00 Trust test=-2.87D+00 RLast= 3.20D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00081 0.00271 0.00351 0.00466 0.00965 Eigenvalues --- 0.01204 0.01518 0.01557 0.01626 0.01831 Eigenvalues --- 0.01872 0.01971 0.02023 0.02062 0.02113 Eigenvalues --- 0.02130 0.02170 0.02177 0.02187 0.02217 Eigenvalues --- 0.02225 0.02235 0.02266 0.02317 0.02441 Eigenvalues --- 0.02486 0.02547 0.02587 0.02649 0.02846 Eigenvalues --- 0.03459 0.03885 0.04167 0.05353 0.05654 Eigenvalues --- 0.05807 0.05968 0.06611 0.06713 0.07555 Eigenvalues --- 0.07764 0.08649 0.09174 0.10414 0.12671 Eigenvalues --- 0.13300 0.14622 0.15633 0.15894 0.15956 Eigenvalues --- 0.15997 0.16006 0.16020 0.16043 0.16119 Eigenvalues --- 0.16657 0.17802 0.19982 0.20566 0.21503 Eigenvalues --- 0.22025 0.22505 0.22911 0.23175 0.24009 Eigenvalues --- 0.24122 0.24352 0.24497 0.24680 0.24996 Eigenvalues --- 0.25247 0.25877 0.26297 0.27576 0.28515 Eigenvalues --- 0.29469 0.29814 0.30977 0.31932 0.32429 Eigenvalues --- 0.33169 0.33963 0.34467 0.35050 0.35156 Eigenvalues --- 0.35342 0.35383 0.35426 0.35478 0.35545 Eigenvalues --- 0.35614 0.35702 0.35864 0.35984 0.36024 Eigenvalues --- 0.36132 0.36211 0.36721 0.40834 0.42359 Eigenvalues --- 0.42757 0.43828 0.44568 0.46048 0.46619 Eigenvalues --- 0.46900 0.48154 0.48380 0.49348 0.49937 Eigenvalues --- 0.51231 0.51591 0.52396 0.52827 0.53926 Eigenvalues --- 0.55153 0.56538 0.57207 0.59366 0.60653 Eigenvalues --- 0.64971 0.67581 1.38318 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-6.19973324D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 8.05024906D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003318 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 0.00000 0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R4 2.55793 0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 -0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 -0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 -0.00000 0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96315 0.00000 0.00000 -0.00000 -0.00000 2.96314 R22 2.77290 0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 -0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98651 -0.00000 0.00000 0.00000 0.00000 2.98652 R26 2.54025 -0.00000 0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 -0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 -0.00000 0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 -0.00000 0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 0.00000 0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57993 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64456 0.00000 0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 0.00000 0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 0.00000 0.00000 2.70926 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55365 0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79617 -0.00000 0.00000 0.00000 0.00000 1.79617 A5 1.90787 0.00000 0.00000 0.00000 0.00000 1.90787 A6 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 -0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99788 -0.00000 0.00000 0.00000 0.00000 1.99788 A10 2.15941 -0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 -0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 -0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93104 -0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88966 0.00000 0.00000 -0.00000 -0.00000 1.88966 A17 1.90191 0.00000 0.00000 -0.00000 -0.00000 1.90191 A18 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A19 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A20 1.90505 -0.00000 0.00000 -0.00000 -0.00000 1.90505 A21 1.97114 0.00000 0.00000 0.00000 0.00000 1.97115 A22 2.00502 -0.00000 0.00000 0.00000 0.00000 2.00502 A23 2.00656 -0.00000 0.00000 0.00000 0.00000 2.00656 A24 2.12703 0.00000 0.00000 -0.00000 -0.00000 2.12703 A25 2.10828 0.00000 0.00000 -0.00000 -0.00000 2.10828 A26 2.03169 0.00000 0.00000 0.00000 0.00000 2.03169 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15130 A28 1.94695 -0.00000 0.00000 -0.00000 -0.00000 1.94695 A29 2.08076 -0.00000 0.00000 -0.00000 -0.00000 2.08075 A30 2.10293 0.00000 0.00000 0.00000 0.00000 2.10293 A31 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A32 2.08294 -0.00000 0.00000 -0.00000 -0.00000 2.08294 A33 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10749 -0.00000 0.00000 0.00000 0.00000 2.10749 A35 2.07241 -0.00000 0.00000 0.00000 0.00000 2.07241 A36 2.08697 0.00000 0.00000 -0.00000 -0.00000 2.08697 A37 2.03479 0.00000 0.00000 -0.00000 -0.00000 2.03479 A38 2.06153 0.00000 0.00000 0.00000 0.00000 2.06154 A39 2.17201 -0.00000 0.00000 0.00000 0.00000 2.17201 A40 2.12803 -0.00000 0.00000 0.00000 0.00000 2.12804 A41 2.05346 0.00000 0.00000 0.00000 0.00000 2.05346 A42 2.11350 -0.00000 0.00000 0.00000 0.00000 2.11350 A43 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A44 2.18929 -0.00000 0.00000 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0.00000 0.00001 0.00001 2.45033 D42 -0.07523 0.00000 0.00000 0.00000 0.00000 -0.07522 D43 0.10053 -0.00000 0.00000 -0.00001 -0.00001 0.10052 D44 2.67384 0.00000 0.00000 -0.00000 -0.00000 2.67384 D45 -2.36174 -0.00000 0.00000 -0.00001 -0.00001 -2.36175 D46 0.21157 0.00000 0.00000 0.00000 0.00000 0.21157 D47 -2.85263 -0.00000 0.00000 -0.00001 -0.00001 -2.85264 D48 0.30341 -0.00000 0.00000 -0.00001 -0.00001 0.30340 D49 -0.25728 -0.00000 0.00000 -0.00001 -0.00001 -0.25729 D50 2.89876 0.00000 0.00000 -0.00001 -0.00001 2.89875 D51 2.32186 -0.00000 0.00000 -0.00001 -0.00001 2.32184 D52 -0.80529 -0.00000 0.00000 -0.00001 -0.00001 -0.80531 D53 0.03046 0.00000 0.00000 0.00002 0.00002 0.03047 D54 3.04216 0.00000 0.00000 0.00001 0.00001 3.04217 D55 -2.52106 0.00000 0.00000 0.00001 0.00001 -2.52105 D56 0.49064 0.00000 0.00000 0.00001 0.00001 0.49065 D57 1.19108 0.00000 0.00000 0.00002 0.00002 1.19110 D58 -2.08040 0.00000 0.00000 0.00002 0.00002 -2.08038 D59 -0.21495 0.00000 0.00000 0.00001 0.00001 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0.00000 0.00000 0.00003 0.00003 -1.92066 D79 -2.68762 0.00000 0.00000 0.00003 0.00003 -2.68759 D80 0.42686 0.00000 0.00000 0.00003 0.00003 0.42689 D81 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D82 -3.13558 -0.00000 0.00000 -0.00000 -0.00000 -3.13558 D83 3.13996 0.00000 0.00000 -0.00000 -0.00000 3.13996 D84 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D85 3.14108 -0.00000 0.00000 -0.00002 -0.00002 3.14106 D86 -0.00052 -0.00000 0.00000 -0.00002 -0.00002 -0.00054 D87 -0.00122 -0.00000 0.00000 -0.00002 -0.00002 -0.00125 D88 3.14036 0.00000 0.00000 -0.00002 -0.00002 3.14033 D89 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D90 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00023 D91 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00009 D92 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D93 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D94 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D96 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00022 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D100 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D101 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D103 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D104 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 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 0.000195 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.329673D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733311 5.276087 7.319222 2 9 0 -1.124136 7.878345 3.771917 3 9 0 3.834264 9.718496 3.961280 4 8 0 3.139164 5.677378 4.877604 5 1 0 3.376269 5.429698 3.957904 6 7 0 5.318336 7.406718 0.969463 7 7 0 4.494890 6.002079 2.518914 8 7 0 4.996967 7.113128 3.110049 9 7 0 2.017040 7.547513 8.471824 10 7 0 -0.448430 9.374306 15.437568 11 6 0 4.707943 6.228365 1.237009 12 6 0 5.478126 7.936512 2.169311 13 6 0 4.934110 7.260000 4.554899 14 6 0 3.530507 6.987227 5.059291 15 6 0 2.380869 8.044489 4.920588 16 6 0 1.044659 7.520237 4.566610 17 6 0 0.090946 8.347779 4.105532 18 6 0 0.283559 9.778297 4.193738 19 6 0 1.559025 10.217553 4.182591 20 6 0 2.589649 9.395841 4.384434 21 6 0 3.039739 7.615064 6.291404 22 6 0 2.290651 6.927834 7.363308 23 6 0 1.090268 5.482039 8.895673 24 6 0 1.333321 6.743631 9.357390 25 6 0 0.942632 7.293541 10.668632 26 6 0 0.246543 6.522475 11.606366 27 6 0 -0.113355 7.052193 12.832502 28 6 0 0.220962 8.374238 13.142764 29 6 0 0.916064 9.154794 12.215150 30 6 0 1.270834 8.614317 10.991122 31 6 0 -0.149504 8.927621 14.412394 32 1 0 4.412981 5.519292 0.476822 33 1 0 5.925039 8.892353 2.399086 34 1 0 0.837726 6.466672 4.694985 35 1 0 -0.579288 10.398545 4.430308 36 1 0 3.646829 8.420215 6.691239 37 1 0 0.580762 4.667168 9.387386 38 1 0 -0.020396 5.496243 11.383006 39 1 0 -0.652392 6.446770 13.551767 40 1 0 1.175001 10.179356 12.455894 41 1 0 1.809200 9.212564 10.267171 42 1 0 5.278860 8.256571 4.810841 43 1 0 5.595456 6.522448 5.016040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245962 0.000000 3 F 5.951871 5.292234 0.000000 4 O 2.845866 4.923670 4.201601 0.000000 5 H 3.744512 5.126803 4.313184 0.981536 0.000000 6 N 7.596804 7.041422 4.061742 4.797184 4.075661 7 N 5.585369 6.055067 4.040866 2.739862 1.910400 8 N 5.634120 6.204154 2.977316 2.938888 2.485851 9 N 2.562883 5.662646 5.325455 4.204163 5.167990 10 N 9.352162 11.780573 12.254188 11.749508 12.726780 11 C 6.837294 6.569728 4.512867 4.002323 3.132809 12 C 6.900949 6.794232 3.014781 4.231937 3.728403 13 C 4.671457 6.139850 2.757942 2.414677 2.476546 14 C 3.356368 4.910919 2.959345 1.379081 1.913828 15 C 3.719788 3.692169 2.415559 2.485976 2.958837 16 C 3.617640 2.337403 3.602868 2.807098 3.190185 17 C 4.739246 1.344653 3.988997 4.125382 4.396628 18 C 5.669244 2.401949 3.558809 5.043778 5.341422 19 C 5.855503 3.583281 2.339818 4.857271 5.126053 20 C 5.130172 4.058346 1.353599 3.791062 4.065832 21 C 2.869490 4.873909 3.238082 2.400696 3.214700 22 C 1.743800 5.046022 4.663082 2.909010 3.875533 23 C 1.714968 6.074434 7.058705 4.514533 5.441516 24 C 2.543188 6.206785 6.650003 4.946357 5.920685 25 C 3.989216 7.223449 7.696136 6.400995 7.377694 26 C 4.705695 8.068194 9.029598 7.372766 8.335966 27 C 6.079555 9.154148 10.069333 8.703413 9.673079 28 C 6.767524 9.479872 9.958044 9.170704 10.148297 29 C 6.299394 8.779518 8.772686 8.418680 9.386749 30 C 4.984026 7.641627 7.563668 7.035010 8.002550 31 C 8.197060 10.736417 11.212568 10.596775 11.574235 32 H 7.352430 6.861665 5.487228 4.584156 3.633282 33 H 7.406464 7.252844 2.737572 4.923436 4.573415 34 H 3.017645 2.587234 4.482401 2.439868 2.839508 35 H 6.319297 2.661156 4.490200 6.026308 6.368598 36 H 3.733826 5.619446 3.028752 3.327184 4.060482 37 H 2.444679 6.689681 8.095914 5.282431 6.154315 38 H 4.431512 8.051170 9.368449 7.234354 8.165409 39 H 6.775448 9.895323 11.082045 9.497840 10.454987 40 H 7.123142 9.273195 8.913054 9.030848 9.981015 41 H 4.918538 7.250720 6.642373 6.581320 7.521478 42 H 5.267465 6.497752 2.223924 3.351864 3.512630 43 H 4.666287 6.967009 3.798557 2.601284 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197792 6.630629 6.149575 0.000000 10 N 15.698823 14.237273 13.665028 7.611656 0.000000 11 C 1.353764 1.319044 2.091559 7.830942 15.431817 12 C 1.321305 2.197955 1.339576 7.200841 14.602670 13 C 3.608948 2.433211 1.453655 4.892265 12.323737 14 C 4.483190 2.890340 2.442518 3.774902 11.368321 15 C 4.964560 3.795861 3.315034 3.604252 10.971791 16 C 5.587188 4.289750 4.231790 4.024545 11.128549 17 C 6.168154 5.235875 5.156005 4.838881 11.391212 18 C 6.431899 5.899167 5.522112 5.126731 11.274871 19 C 5.688357 5.399754 4.754708 5.073107 11.463657 20 C 4.802537 4.315984 3.553872 4.522273 11.463078 21 C 5.792967 4.353259 3.768780 2.409295 9.945580 22 C 7.090660 5.402207 5.044669 1.299105 8.870257 23 C 9.187260 7.247410 7.169113 2.303202 7.766191 24 C 9.310067 7.570349 7.251765 1.377653 6.860295 25 C 10.641122 8.983558 8.579181 2.458622 5.385850 26 C 11.817304 10.044952 9.752066 3.743090 4.826389 27 C 13.052228 11.344989 10.983861 4.878467 3.505831 28 C 13.232859 11.694434 11.182843 5.072184 2.591206 29 C 12.202510 10.805767 10.184548 4.219952 3.506281 30 C 10.875395 9.433803 8.845843 2.835799 4.827456 31 C 14.591875 13.099010 12.550759 6.472170 1.157525 32 H 2.150521 2.099984 3.132929 8.589195 16.196246 33 H 2.149191 3.226975 2.128950 7.345692 14.520860 34 H 5.902463 4.280886 4.497690 4.101647 11.203197 35 H 7.463944 6.980661 6.605427 5.585978 11.055584 36 H 6.046472 4.896415 4.044288 2.566769 9.704623 37 H 10.040477 8.017375 8.055467 3.346273 7.734409 38 H 11.857228 9.960713 9.809692 4.102906 5.626905 39 H 13.960139 12.182615 11.890701 5.843229 3.488311 40 H 12.521694 11.278957 10.552439 4.848550 3.489128 41 H 10.100618 8.806568 8.111343 2.457410 5.644117 42 H 3.934462 3.309120 2.068724 4.954294 12.123469 43 H 4.151327 2.778069 2.083241 5.079199 12.380222 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070879 3.611973 1.516218 0.000000 15 C 4.720416 4.144175 2.695958 1.568027 0.000000 16 C 5.116134 5.057268 3.898165 2.589648 1.478377 17 C 5.834123 5.739321 4.984118 3.819861 2.449499 18 C 6.396830 5.871457 5.300933 4.368287 2.816578 19 C 5.874160 4.961432 4.502992 3.884630 2.437678 20 C 4.942302 3.921697 3.176062 2.672464 1.468742 21 C 5.500249 4.800075 2.594256 1.467357 1.580396 22 C 6.622997 6.176976 3.871094 2.617110 2.687366 23 C 8.502923 8.397719 6.064535 4.789383 4.902357 24 C 8.808755 8.382772 6.024636 4.833283 4.740760 25 C 10.211154 9.655184 7.301421 6.185114 5.972643 26 C 11.292217 10.882416 8.499436 7.339252 7.181330 27 C 12.584874 12.072711 9.697361 8.585149 8.354890 28 C 12.902897 12.175634 9.859346 8.844175 8.507532 29 C 11.977558 11.100248 8.855189 7.920858 7.522570 30 C 10.613633 9.797198 7.528528 6.552875 6.197440 31 C 14.299355 13.510944 11.215806 10.236609 9.862915 32 H 1.080589 3.137197 4.464567 4.892097 5.500288 33 H 3.150964 1.079889 2.879939 4.054624 4.431477 34 H 5.195476 5.483865 4.174849 2.766725 2.218489 35 H 7.452676 6.918525 6.345357 5.378023 3.813723 36 H 5.973172 4.902596 2.750843 2.174911 2.208852 37 H 9.268204 9.315224 7.001953 5.728533 5.882089 38 H 11.217595 11.003674 8.618643 7.404143 7.349999 39 H 13.432578 13.013950 10.621393 9.482136 9.287122 40 H 12.407875 11.373699 9.223841 8.393321 7.924178 41 H 9.942433 8.981352 6.797619 5.919210 5.502468 42 H 4.148715 2.668300 1.085132 2.174787 2.907813 43 H 3.892973 3.180757 1.092709 2.117051 3.557990 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411875 1.446119 0.000000 19 C 2.772644 2.378497 1.349031 0.000000 20 C 2.436816 2.723919 2.345356 1.333469 0.000000 21 C 2.638986 3.743032 4.083664 3.662316 2.647694 22 C 3.118486 4.179480 4.711659 4.634058 3.879968 23 C 4.785093 5.670676 6.420031 6.697609 6.157700 24 C 4.861894 5.630169 6.080666 6.236796 5.774329 25 C 6.107084 6.701572 6.966537 7.141325 6.828139 26 C 7.154767 7.721299 8.096221 8.395752 8.118047 27 C 8.359727 8.824981 9.067383 9.361481 9.174355 28 C 8.657841 9.038206 9.058717 9.245157 9.130318 29 C 7.822306 8.191337 8.070432 8.128029 8.011187 30 C 6.520929 6.991032 6.966634 7.000680 6.782211 31 C 10.017296 10.325960 10.263144 10.451405 10.405873 32 H 5.663546 6.312517 7.000481 6.629589 5.798414 33 H 5.513526 6.102881 5.985982 4.898890 3.914068 34 H 1.081343 2.108009 3.394880 3.853820 3.427201 35 H 3.307634 2.181819 1.088659 2.160209 3.324107 36 H 3.477829 4.397207 4.403803 3.725945 2.718607 37 H 5.620951 6.456377 7.292870 7.671615 7.171158 38 H 7.189864 7.816987 8.373407 8.753932 8.426103 39 H 9.206811 9.664251 9.977364 10.338793 10.161095 40 H 8.326385 8.617331 8.319779 8.282299 8.231864 41 H 5.995406 6.454924 6.287625 6.172091 5.937112 42 H 4.304683 5.236433 5.258280 4.251744 2.951544 43 H 4.680526 5.870305 6.284345 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890044 2.424744 0.000000 24 C 3.615457 2.219634 1.365238 0.000000 25 C 4.864294 3.588324 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975517 4.405987 3.776835 2.419854 28 C 7.447347 6.306965 5.211362 4.269107 2.794645 29 C 6.478544 5.512641 4.953626 3.762260 2.420059 30 C 5.120047 4.128594 3.772888 2.484442 1.398630 31 C 8.822956 7.722896 6.621427 5.702775 4.228325 32 H 6.331463 7.342477 9.050904 9.478809 10.911658 33 H 5.010645 6.458453 8.786973 8.609232 9.786009 34 H 2.952324 3.073046 4.321927 4.696844 6.031515 35 H 4.930396 5.374465 6.848280 6.425932 7.132600 36 H 1.084756 2.125582 4.475312 3.907892 4.939811 37 H 4.931710 3.482991 1.079534 2.208833 2.944551 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869495 5.064266 4.650159 3.401998 40 H 6.932083 6.144225 5.894670 4.629254 3.402385 41 H 4.457910 3.726152 4.039145 2.673909 2.143539 42 H 2.759939 4.148497 6.475198 6.207043 7.351464 43 H 3.058113 4.073787 6.035787 6.087860 7.361736 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421107 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384276 0.000000 31 C 3.716904 2.452468 1.433681 2.452534 3.717610 32 H 11.926121 13.247655 13.643674 12.776293 11.401877 33 H 11.074098 12.194448 12.175038 11.023331 9.775583 34 H 6.936844 8.213804 8.682406 7.986552 6.666431 35 H 8.197666 9.056050 8.980262 8.024136 7.046326 36 H 6.270713 7.329774 7.304852 6.205665 4.916506 37 H 2.911656 4.247230 5.289110 5.314835 4.316035 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631945 9.740306 9.747673 8.640867 7.374831 43 H 8.487831 9.693721 9.917558 8.980709 7.666803 31 32 33 34 35 31 C 0.000000 32 H 15.054341 0.000000 33 H 13.461831 4.166409 0.000000 34 H 10.072683 5.610070 6.085708 0.000000 35 H 10.099028 8.022464 6.978592 4.187793 0.000000 36 H 8.618924 6.900821 4.882185 3.961366 5.185139 37 H 6.628383 9.737052 9.759602 5.032184 7.665965 38 H 4.579107 11.772860 11.295689 6.812322 8.525546 39 H 2.673612 14.052488 13.176713 8.981283 9.940970 40 H 2.673770 13.255145 11.196366 8.609848 8.218004 41 H 4.593538 10.782898 8.885349 6.287523 6.417195 42 H 11.050216 5.198670 2.576495 4.789660 6.249061 43 H 11.273016 4.796777 3.545916 4.768877 7.314006 36 37 38 39 40 36 H 0.000000 37 H 5.545750 0.000000 38 H 6.634067 2.243046 0.000000 39 H 8.333345 4.693583 2.450805 0.000000 40 H 6.514273 6.336645 4.950920 4.297964 0.000000 41 H 4.097803 4.789959 4.289936 4.949507 2.475359 42 H 2.495235 7.476678 8.882279 10.717226 8.887384 43 H 3.194520 6.906366 8.551558 10.578278 9.394936 41 42 43 41 H 0.000000 42 H 6.536360 0.000000 43 H 7.010480 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202200 0.0637654 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4157406346 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000032 -0.000019 0.000015 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1647. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1211 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1647. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1211 319. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001051 0.000000039 -0.000000505 2 9 0.000000658 0.000001951 -0.000000497 3 9 0.000001247 -0.000000162 0.000000740 4 8 -0.000000417 0.000000008 -0.000000166 5 1 -0.000000406 0.000000055 -0.000000286 6 7 0.000000872 -0.000000195 0.000000579 7 7 -0.000000009 -0.000000104 0.000000105 8 7 0.000000409 -0.000000499 0.000000449 9 7 -0.000000223 -0.000000192 0.000000294 10 7 -0.000000730 -0.000000357 0.000000352 11 6 0.000000421 0.000000148 0.000000050 12 6 0.000000906 -0.000000339 0.000000454 13 6 0.000000247 -0.000000660 0.000000375 14 6 0.000000303 -0.000000087 0.000000149 15 6 0.000000385 0.000000292 0.000000214 16 6 0.000000511 0.000000838 -0.000000153 17 6 0.000000571 0.000001324 -0.000000195 18 6 0.000001258 0.000001322 0.000000051 19 6 0.000001633 0.000000794 0.000000431 20 6 0.000001251 0.000000238 0.000000405 21 6 0.000000068 -0.000000106 -0.000000229 22 6 -0.000000382 -0.000000250 -0.000000102 23 6 -0.000001243 0.000000119 -0.000000513 24 6 -0.000000695 -0.000000191 -0.000000399 25 6 -0.000000715 -0.000000281 -0.000000296 26 6 -0.000001189 -0.000000141 -0.000000502 27 6 -0.000001183 -0.000000331 -0.000000490 28 6 -0.000000632 -0.000000285 -0.000000143 29 6 -0.000000196 -0.000000517 0.000000052 30 6 -0.000000242 -0.000000351 0.000000062 31 6 -0.000000600 -0.000000780 -0.000000564 32 1 0.000000177 0.000000312 0.000000005 33 1 0.000001262 -0.000000676 0.000000862 34 1 -0.000000128 0.000000955 -0.000000401 35 1 0.000001474 0.000001553 0.000000056 36 1 0.000000347 -0.000000564 0.000000428 37 1 -0.000001554 0.000000217 -0.000000842 38 1 -0.000001542 0.000000058 -0.000000736 39 1 -0.000001516 -0.000000134 -0.000000658 40 1 0.000000151 -0.000000653 0.000000336 41 1 0.000000089 -0.000000515 0.000000269 42 1 0.000000598 -0.000000859 0.000000614 43 1 -0.000000185 -0.000000995 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001951 RMS 0.000000659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000487 RMS 0.000000058 Search for a local minimum. Step number 172 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= -1.36D-11 DEPred=-2.33D-11 R= 5.86D-01 Trust test= 5.86D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00081 0.00271 0.00351 0.00466 0.00965 Eigenvalues --- 0.01204 0.01518 0.01557 0.01626 0.01831 Eigenvalues --- 0.01872 0.01971 0.02023 0.02062 0.02113 Eigenvalues --- 0.02130 0.02170 0.02177 0.02187 0.02217 Eigenvalues --- 0.02225 0.02235 0.02266 0.02317 0.02441 Eigenvalues --- 0.02486 0.02547 0.02587 0.02649 0.02846 Eigenvalues --- 0.03459 0.03885 0.04167 0.05353 0.05654 Eigenvalues --- 0.05807 0.05968 0.06611 0.06713 0.07555 Eigenvalues --- 0.07764 0.08649 0.09174 0.10414 0.12671 Eigenvalues --- 0.13300 0.14622 0.15633 0.15894 0.15956 Eigenvalues --- 0.15997 0.16006 0.16020 0.16043 0.16119 Eigenvalues --- 0.16657 0.17802 0.19982 0.20566 0.21503 Eigenvalues --- 0.22025 0.22505 0.22911 0.23175 0.24009 Eigenvalues --- 0.24122 0.24352 0.24497 0.24680 0.24996 Eigenvalues --- 0.25247 0.25877 0.26297 0.27576 0.28515 Eigenvalues --- 0.29469 0.29814 0.30977 0.31932 0.32429 Eigenvalues --- 0.33169 0.33963 0.34467 0.35050 0.35156 Eigenvalues --- 0.35342 0.35383 0.35426 0.35478 0.35545 Eigenvalues --- 0.35614 0.35702 0.35864 0.35984 0.36024 Eigenvalues --- 0.36132 0.36211 0.36721 0.40834 0.42359 Eigenvalues --- 0.42757 0.43828 0.44568 0.46048 0.46619 Eigenvalues --- 0.46900 0.48154 0.48380 0.49348 0.49937 Eigenvalues --- 0.51231 0.51591 0.52396 0.52827 0.53926 Eigenvalues --- 0.55153 0.56538 0.57207 0.59366 0.60653 Eigenvalues --- 0.64971 0.67581 1.38318 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-4.21174119D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 8.05024865D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002638 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 -0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 -0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 0.00000 0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96314 -0.00000 0.00000 0.00000 0.00000 2.96315 R22 2.77290 -0.00000 0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 -0.00000 0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 -0.00000 0.00000 -0.00000 -0.00000 2.77552 R25 2.98652 -0.00000 0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 0.00000 0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 0.00000 0.00000 0.00000 0.00000 2.05727 R31 2.51989 0.00000 0.00000 0.00000 0.00000 2.51989 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57993 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70926 -0.00000 0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 -0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 -0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79617 -0.00000 0.00000 -0.00000 -0.00000 1.79617 A5 1.90787 -0.00000 0.00000 -0.00000 -0.00000 1.90787 A6 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 0.00000 0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 -0.00000 0.00000 -0.00000 -0.00000 1.93104 A16 1.88966 0.00000 0.00000 0.00000 0.00000 1.88966 A17 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A18 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A19 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A20 1.90505 -0.00000 0.00000 0.00000 0.00000 1.90505 A21 1.97115 -0.00000 0.00000 -0.00000 -0.00000 1.97114 A22 2.00502 -0.00000 0.00000 -0.00000 -0.00000 2.00502 A23 2.00656 0.00000 0.00000 -0.00000 -0.00000 2.00656 A24 2.12703 0.00000 0.00000 0.00000 0.00000 2.12703 A25 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A26 2.03169 0.00000 0.00000 -0.00000 -0.00000 2.03169 A27 2.15130 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94695 0.00000 0.00000 0.00000 0.00000 1.94695 A29 2.08075 0.00000 0.00000 0.00000 0.00000 2.08076 A30 2.10293 -0.00000 0.00000 -0.00000 -0.00000 2.10293 A31 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A32 2.08294 0.00000 0.00000 0.00000 0.00000 2.08294 A33 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10749 0.00000 0.00000 -0.00000 -0.00000 2.10749 A35 2.07241 -0.00000 0.00000 -0.00000 -0.00000 2.07240 A36 2.08697 -0.00000 0.00000 0.00000 0.00000 2.08697 A37 2.03479 -0.00000 0.00000 0.00000 0.00000 2.03479 A38 2.06154 -0.00000 0.00000 -0.00000 -0.00000 2.06153 A39 2.17201 0.00000 0.00000 -0.00000 -0.00000 2.17201 A40 2.12804 -0.00000 0.00000 -0.00000 -0.00000 2.12803 A41 2.05346 -0.00000 0.00000 -0.00000 -0.00000 2.05346 A42 2.11350 0.00000 0.00000 -0.00000 -0.00000 2.11350 A43 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A44 2.18929 0.00000 0.00000 -0.00000 -0.00000 2.18929 A45 2.02629 -0.00000 0.00000 -0.00000 -0.00000 2.02629 A46 2.14643 0.00000 0.00000 0.00000 0.00000 2.14644 A47 1.92981 0.00000 0.00000 -0.00000 -0.00000 1.92981 A48 1.94081 -0.00000 0.00000 -0.00000 -0.00000 1.94080 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19489 0.00000 0.00000 0.00000 0.00000 2.19489 A51 2.09906 0.00000 0.00000 -0.00000 -0.00000 2.09906 A52 1.93382 0.00000 0.00000 -0.00000 -0.00000 1.93382 A53 2.10020 -0.00000 0.00000 0.00000 0.00000 2.10020 A54 2.24915 -0.00000 0.00000 0.00000 0.00000 2.24915 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07772 -0.00000 0.00000 -0.00000 -0.00000 2.07772 A57 2.21202 -0.00000 0.00000 -0.00000 -0.00000 2.21202 A58 2.12018 -0.00000 0.00000 -0.00000 -0.00000 2.12018 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07434 0.00000 0.00000 0.00000 0.00000 2.07434 A61 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A62 2.10157 0.00000 0.00000 -0.00000 -0.00000 2.10157 A63 2.07288 -0.00000 0.00000 0.00000 0.00000 2.07288 A64 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09413 0.00000 0.00000 -0.00000 -0.00000 2.09413 A67 2.09400 0.00000 0.00000 0.00000 0.00000 2.09400 A68 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A71 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A72 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07645 -0.00000 0.00000 -0.00000 -0.00000 2.07645 A75 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A76 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00920 0.00000 0.00000 0.00000 0.00000 0.00920 D2 3.12516 -0.00000 0.00000 0.00000 0.00000 3.12517 D3 -0.00782 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -2.56368 D41 2.45033 -0.00000 0.00000 -0.00001 -0.00001 2.45032 D42 -0.07522 -0.00000 0.00000 -0.00000 -0.00000 -0.07523 D43 0.10052 0.00000 0.00000 0.00001 0.00001 0.10053 D44 2.67384 -0.00000 0.00000 0.00000 0.00000 2.67384 D45 -2.36175 0.00000 0.00000 0.00000 0.00000 -2.36174 D46 0.21157 -0.00000 0.00000 -0.00000 -0.00000 0.21157 D47 -2.85264 0.00000 0.00000 0.00001 0.00001 -2.85263 D48 0.30340 0.00000 0.00000 0.00001 0.00001 0.30341 D49 -0.25729 0.00000 0.00000 0.00001 0.00001 -0.25728 D50 2.89875 -0.00000 0.00000 0.00001 0.00001 2.89876 D51 2.32184 0.00000 0.00000 0.00001 0.00001 2.32186 D52 -0.80531 0.00000 0.00000 0.00001 0.00001 -0.80529 D53 0.03047 -0.00000 0.00000 -0.00002 -0.00002 0.03046 D54 3.04217 -0.00000 0.00000 -0.00001 -0.00001 3.04216 D55 -2.52105 -0.00000 0.00000 -0.00001 -0.00001 -2.52106 D56 0.49065 -0.00000 0.00000 -0.00001 -0.00001 0.49064 D57 1.19110 -0.00000 0.00000 -0.00002 -0.00002 1.19109 D58 -2.08038 -0.00000 0.00000 -0.00002 -0.00002 -2.08040 D59 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-0.00000 0.00015 D96 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D100 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D103 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D104 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D105 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.740449D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733264 5.276103 7.319210 2 9 0 -1.124123 7.878325 3.771849 3 9 0 3.834269 9.718497 3.961300 4 8 0 3.139163 5.677379 4.877613 5 1 0 3.376267 5.429700 3.957913 6 7 0 5.318348 7.406726 0.969480 7 7 0 4.494887 6.002089 2.518924 8 7 0 4.996970 7.113132 3.110064 9 7 0 2.017034 7.547515 8.471829 10 7 0 -0.448385 9.374294 15.437594 11 6 0 4.707945 6.228377 1.237021 12 6 0 5.478138 7.936515 2.169329 13 6 0 4.934108 7.260003 4.554914 14 6 0 3.530502 6.987230 5.059298 15 6 0 2.380860 8.044489 4.920582 16 6 0 1.044658 7.520231 4.566587 17 6 0 0.090952 8.347766 4.105483 18 6 0 0.283558 9.778285 4.193678 19 6 0 1.559023 10.217547 4.182554 20 6 0 2.589645 9.395838 4.384425 21 6 0 3.039720 7.615070 6.291404 22 6 0 2.290630 6.927841 7.363307 23 6 0 1.090230 5.482052 8.895664 24 6 0 1.333306 6.743637 9.357392 25 6 0 0.942632 7.293542 10.668640 26 6 0 0.246557 6.522471 11.606381 27 6 0 -0.113330 7.052184 12.832522 28 6 0 0.220985 8.374231 13.142782 29 6 0 0.916074 9.154792 12.215162 30 6 0 1.270833 8.614318 10.991129 31 6 0 -0.149469 8.927610 14.412417 32 1 0 4.412980 5.519307 0.476831 33 1 0 5.925058 8.892352 2.399109 34 1 0 0.837724 6.466667 4.694970 35 1 0 -0.579297 10.398532 4.430221 36 1 0 3.646805 8.420225 6.691241 37 1 0 0.580711 4.667186 9.387373 38 1 0 -0.020379 5.496237 11.383022 39 1 0 -0.652356 6.446758 13.551792 40 1 0 1.175010 10.179353 12.455905 41 1 0 1.809188 9.212568 10.267173 42 1 0 5.278858 8.256572 4.810859 43 1 0 5.595449 6.522449 5.016057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245949 0.000000 3 F 5.951860 5.292237 0.000000 4 O 2.845869 4.923665 4.201599 0.000000 5 H 3.744512 5.126782 4.313184 0.981536 0.000000 6 N 7.596805 7.041385 4.061744 4.797186 4.075664 7 N 5.585370 6.055027 4.040860 2.739861 1.910400 8 N 5.634125 6.204132 2.977314 2.938888 2.485854 9 N 2.562883 5.662695 5.325446 4.204161 5.167988 10 N 9.352162 11.780668 12.254180 11.749505 12.726778 11 C 6.837293 6.569681 4.512864 4.002323 3.132811 12 C 6.900953 6.794211 3.014784 4.231939 3.728407 13 C 4.671466 6.139843 2.757937 2.414676 2.476547 14 C 3.356371 4.910917 2.959340 1.379081 1.913828 15 C 3.719779 3.692168 2.415558 2.485976 2.958832 16 C 3.617626 2.337403 3.602870 2.807096 3.190173 17 C 4.739234 1.344653 3.988999 4.125378 4.396610 18 C 5.669236 2.401948 3.558809 5.043776 5.341407 19 C 5.855497 3.583282 2.339818 4.857271 5.126043 20 C 5.130163 4.058346 1.353599 3.791061 4.065826 21 C 2.869491 4.873915 3.238070 2.400695 3.214698 22 C 1.743800 5.046040 4.663071 2.909009 3.875531 23 C 1.714968 6.074451 7.058694 4.514534 5.441516 24 C 2.543188 6.206832 6.649994 4.946356 5.920684 25 C 3.989215 7.223515 7.696128 6.400994 7.377693 26 C 4.705695 8.068270 9.029591 7.372765 8.335964 27 C 6.079554 9.154233 10.069326 8.703411 9.673077 28 C 6.767523 9.479958 9.958036 9.170702 10.148295 29 C 6.299394 8.779595 8.772677 8.418678 9.386747 30 C 4.984026 7.641695 7.563658 7.035008 8.002548 31 C 8.197059 10.736509 11.212561 10.596773 11.574233 32 H 7.352427 6.861605 5.487224 4.584156 3.633281 33 H 7.406470 7.252835 2.737582 4.923439 4.573419 34 H 3.017627 2.587232 4.482405 2.439868 2.839499 35 H 6.319294 2.661153 4.490200 6.026308 6.368583 36 H 3.733830 5.619453 3.028734 3.327183 4.060482 37 H 2.444679 6.689691 8.095903 5.282433 6.154315 38 H 4.431511 8.051245 9.368444 7.234353 8.165408 39 H 6.775448 9.895414 11.082040 9.497838 10.454986 40 H 7.123141 9.273271 8.913044 9.030845 9.981012 41 H 4.918537 7.250776 6.642361 6.581318 7.521476 42 H 5.267472 6.497752 2.223918 3.351864 3.512631 43 H 4.666301 6.967001 3.798552 2.601279 2.690454 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197789 6.630624 6.149572 0.000000 10 N 15.698818 14.237266 13.665019 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830937 15.431812 12 C 1.321305 2.197955 1.339577 7.200838 14.602663 13 C 3.608948 2.433211 1.453655 4.892260 12.323725 14 C 4.483189 2.890335 2.442517 3.774901 11.368318 15 C 4.964553 3.795849 3.315031 3.604263 10.971807 16 C 5.587172 4.289727 4.231780 4.024571 11.128590 17 C 6.168123 5.235839 5.155986 4.838923 11.391286 18 C 6.431862 5.899131 5.522093 5.126778 11.274955 19 C 5.688329 5.399727 4.754693 5.073138 11.463712 20 C 4.802524 4.315967 3.553864 4.522284 11.463100 21 C 5.792964 4.353254 3.768778 2.409296 9.945579 22 C 7.090658 5.402204 5.044669 1.299105 8.870257 23 C 9.187260 7.247409 7.169115 2.303202 7.766191 24 C 9.310065 7.570345 7.251763 1.377653 6.860295 25 C 10.641119 8.983553 8.579177 2.458622 5.385850 26 C 11.817302 10.044947 9.752061 3.743090 4.826390 27 C 13.052225 11.344984 10.983854 4.878467 3.505832 28 C 13.232855 11.694428 11.182836 5.072184 2.591206 29 C 12.202504 10.805760 10.184541 4.219951 3.506280 30 C 10.875390 9.433797 8.845838 2.835799 4.827455 31 C 14.591870 13.099003 12.550751 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589190 16.196241 33 H 2.149191 3.226975 2.128950 7.345691 14.520852 34 H 5.902455 4.280870 4.497685 4.101668 11.203230 35 H 7.463903 6.980624 6.605409 5.586039 11.055698 36 H 6.046468 4.896412 4.044287 2.566763 9.704614 37 H 10.040478 8.017376 8.055470 3.346273 7.734409 38 H 11.857227 9.960710 9.809688 4.102906 5.626906 39 H 13.960137 12.182611 11.890694 5.843229 3.488312 40 H 12.521688 11.278949 10.552432 4.848550 3.489127 41 H 10.100612 8.806561 8.111337 2.457410 5.644116 42 H 3.934462 3.309119 2.068724 4.954287 12.123454 43 H 4.151328 2.778072 2.083241 5.079191 12.380202 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070876 3.611973 1.516218 0.000000 15 C 4.720404 4.144174 2.695961 1.568029 0.000000 16 C 5.116109 5.057261 3.898163 2.589648 1.478376 17 C 5.834082 5.739303 4.984113 3.819860 2.449499 18 C 6.396786 5.871436 5.300929 4.368287 2.816579 19 C 5.874126 4.961416 4.502990 3.884632 2.437680 20 C 4.942283 3.921691 3.176061 2.672463 1.468741 21 C 5.500243 4.800074 2.594258 1.467356 1.580395 22 C 6.622993 6.176976 3.871095 2.617110 2.687368 23 C 8.502922 8.397721 6.064538 4.789384 4.902356 24 C 8.808752 8.382771 6.024633 4.833283 4.740767 25 C 10.211151 9.655181 7.301414 6.185113 5.972654 26 C 11.292214 10.882413 8.499427 7.339250 7.181343 27 C 12.584871 12.072706 9.697350 8.585146 8.354905 28 C 12.902893 12.175628 9.859336 8.844172 8.507547 29 C 11.977553 11.100242 8.855180 7.920855 7.522584 30 C 10.613627 9.797193 7.528520 6.552873 6.197452 31 C 14.299350 13.510938 11.215794 10.236606 9.862931 32 H 1.080589 3.137197 4.464567 4.892092 5.500271 33 H 3.150964 1.079889 2.879938 4.054626 4.431482 34 H 5.195460 5.483864 4.174849 2.766727 2.218489 35 H 7.452627 6.918503 6.345356 5.378027 3.813726 36 H 5.973167 4.902595 2.750846 2.174911 2.208851 37 H 9.268204 9.315227 7.001958 5.728534 5.882085 38 H 11.217594 11.003672 8.618635 7.404141 7.350012 39 H 13.432576 13.013946 10.621382 9.482134 9.287138 40 H 12.407868 11.373692 9.223832 8.393318 7.924191 41 H 9.942426 8.981347 6.797613 5.919208 5.502477 42 H 4.148715 2.668301 1.085132 2.174787 2.907819 43 H 3.892975 3.180756 1.092709 2.117049 3.557992 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772647 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638988 3.743037 4.083673 3.662322 2.647692 22 C 3.118495 4.179496 4.711679 4.634070 3.879969 23 C 4.785097 5.670689 6.420048 6.697618 6.157699 24 C 4.861916 5.630206 6.080708 6.236822 5.774337 25 C 6.107114 6.701625 6.966596 7.141363 6.828152 26 C 7.154801 7.721359 8.096287 8.395794 8.118063 27 C 8.359765 8.825048 9.067456 9.361529 9.174373 28 C 8.657879 9.038273 9.058794 9.245207 9.130337 29 C 7.822341 8.191399 8.070503 8.128076 8.011204 30 C 6.520960 6.991087 6.966698 7.000721 6.782226 31 C 10.017336 10.326031 10.263225 10.451459 10.405893 32 H 5.663515 6.312466 7.000427 6.629549 5.798391 33 H 5.513527 6.102875 5.985973 4.898885 3.914071 34 H 1.081342 2.108008 3.394880 3.853823 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477831 4.397213 4.403814 3.725951 2.718604 37 H 5.620950 6.456384 7.292880 7.671619 7.171154 38 H 7.189898 7.817045 8.373469 8.753972 8.426119 39 H 9.206850 9.664320 9.977440 10.338842 10.161115 40 H 8.326419 8.617391 8.319852 8.282346 8.231882 41 H 5.995431 6.454971 6.287681 6.172128 5.937123 42 H 4.304685 5.236434 5.258283 4.251748 2.951548 43 H 4.680523 5.870300 6.284343 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365237 0.000000 25 C 4.864294 3.588323 2.539039 1.474583 0.000000 26 C 6.102828 4.727181 3.023613 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447347 6.306965 5.211361 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120047 4.128594 3.772887 2.484441 1.398630 31 C 8.822956 7.722896 6.621426 5.702775 4.228325 32 H 6.331455 7.342471 9.050901 9.478805 10.911654 33 H 5.010647 6.458455 8.786976 8.609232 9.786006 34 H 2.952325 3.073051 4.321928 4.696860 6.031539 35 H 4.930411 5.374493 6.848305 6.425988 7.132679 36 H 1.084756 2.125581 4.475312 3.907888 4.939805 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932082 6.144225 5.894670 4.629254 3.402385 41 H 4.457909 3.726152 4.039145 2.673909 2.143539 42 H 2.759942 4.148497 6.475199 6.207038 7.351455 43 H 3.058117 4.073789 6.035792 6.087855 7.361724 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398512 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384276 0.000000 31 C 3.716904 2.452468 1.433680 2.452535 3.717610 32 H 11.926118 13.247652 13.643670 12.776287 11.401870 33 H 11.074095 12.194444 12.175032 11.023325 9.775578 34 H 6.936872 8.213835 8.682436 7.986579 6.666455 35 H 8.197753 9.056148 8.980365 8.024234 7.046412 36 H 6.270707 7.329767 7.304844 6.205658 4.916499 37 H 2.911655 4.247230 5.289109 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631934 9.740293 9.747659 8.640855 7.374821 43 H 8.487816 9.693704 9.917541 8.980695 7.666793 31 32 33 34 35 31 C 0.000000 32 H 15.054336 0.000000 33 H 13.461824 4.166409 0.000000 34 H 10.072715 5.610048 6.085712 0.000000 35 H 10.099139 8.022404 6.978583 4.187793 0.000000 36 H 8.618916 6.900814 4.882186 3.961367 5.185156 37 H 6.628382 9.737050 9.759606 5.032180 7.665983 38 H 4.579107 11.772859 11.295686 6.812351 8.525628 39 H 2.673611 14.052487 13.176708 8.981316 9.941072 40 H 2.673770 13.255138 11.196360 8.609873 8.218104 41 H 4.593538 10.782890 8.885345 6.287541 6.417272 42 H 11.050201 5.198669 2.576496 4.789663 6.249069 43 H 11.272998 4.796780 3.545914 4.768874 7.314009 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634060 2.243045 0.000000 39 H 8.333338 4.693583 2.450806 0.000000 40 H 6.514266 6.336645 4.950920 4.297965 0.000000 41 H 4.097797 4.789959 4.289936 4.949507 2.475359 42 H 2.495238 7.476681 8.882269 10.717212 8.887372 43 H 3.194528 6.906374 8.551543 10.578259 9.394922 41 42 43 41 H 0.000000 42 H 6.536352 0.000000 43 H 7.010473 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202194 0.0637653 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4154397969 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000024 0.000015 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1532. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3426 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1467. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2133 426. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000927 0.000000093 -0.000000490 2 9 0.000000753 0.000001932 -0.000000383 3 9 0.000001270 -0.000000141 0.000000643 4 8 -0.000000482 -0.000000011 -0.000000223 5 1 -0.000000400 0.000000083 -0.000000173 6 7 0.000000883 -0.000000096 0.000000253 7 7 0.000000210 0.000000045 0.000000071 8 7 0.000000374 -0.000000437 0.000000258 9 7 -0.000000377 -0.000000234 -0.000000248 10 7 -0.000000639 -0.000000679 -0.000000268 11 6 0.000000284 -0.000000084 0.000000262 12 6 0.000000862 -0.000000494 0.000000902 13 6 0.000000209 -0.000000676 0.000000340 14 6 -0.000000032 -0.000000239 0.000000055 15 6 0.000000790 0.000000265 0.000000116 16 6 0.000000125 0.000000934 -0.000000306 17 6 0.000000629 0.000001537 -0.000000303 18 6 0.000001428 0.000001196 0.000000209 19 6 0.000001305 0.000000606 0.000000440 20 6 0.000001148 0.000000578 0.000000305 21 6 0.000000182 -0.000000332 0.000000373 22 6 -0.000000328 -0.000000066 -0.000000074 23 6 -0.000001094 0.000000004 -0.000000588 24 6 -0.000000744 -0.000000114 -0.000000283 25 6 -0.000000719 -0.000000194 -0.000000247 26 6 -0.000001215 -0.000000128 -0.000000457 27 6 -0.000001126 0.000000055 -0.000000403 28 6 -0.000000755 -0.000000428 -0.000000053 29 6 -0.000000331 -0.000000612 0.000000272 30 6 -0.000000225 -0.000000408 0.000000093 31 6 -0.000000583 -0.000000481 -0.000000209 32 1 0.000000225 0.000000328 -0.000000080 33 1 0.000001243 -0.000000601 0.000000828 34 1 -0.000000082 0.000000837 -0.000000439 35 1 0.000001591 0.000001563 0.000000161 36 1 0.000000387 -0.000000534 0.000000387 37 1 -0.000001563 0.000000121 -0.000000787 38 1 -0.000001576 -0.000000011 -0.000000770 39 1 -0.000001532 -0.000000136 -0.000000715 40 1 0.000000166 -0.000000687 0.000000310 41 1 0.000000156 -0.000000490 0.000000239 42 1 0.000000611 -0.000000853 0.000000632 43 1 -0.000000099 -0.000001010 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001932 RMS 0.000000657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000069 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 108 173 DE= 1.36D-11 DEPred=-1.74D-11 R=-7.84D-01 Trust test=-7.84D-01 RLast= 9.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00090 0.00280 0.00350 0.00467 0.00967 Eigenvalues --- 0.01204 0.01511 0.01554 0.01626 0.01831 Eigenvalues --- 0.01873 0.01971 0.02021 0.02062 0.02113 Eigenvalues --- 0.02130 0.02170 0.02177 0.02186 0.02217 Eigenvalues --- 0.02225 0.02235 0.02266 0.02317 0.02443 Eigenvalues --- 0.02486 0.02547 0.02587 0.02649 0.02845 Eigenvalues --- 0.03473 0.03895 0.04169 0.05340 0.05652 Eigenvalues --- 0.05802 0.05968 0.06609 0.06713 0.07553 Eigenvalues --- 0.07757 0.08642 0.09174 0.10410 0.12651 Eigenvalues --- 0.13302 0.14614 0.15613 0.15895 0.15954 Eigenvalues --- 0.15997 0.16006 0.16020 0.16042 0.16117 Eigenvalues --- 0.16638 0.17801 0.19967 0.20538 0.21500 Eigenvalues --- 0.22025 0.22505 0.22911 0.23152 0.24009 Eigenvalues --- 0.24122 0.24349 0.24489 0.24680 0.24996 Eigenvalues --- 0.25243 0.25876 0.26296 0.27560 0.28503 Eigenvalues --- 0.29469 0.29813 0.30991 0.31918 0.32443 Eigenvalues --- 0.33169 0.33961 0.34461 0.35050 0.35156 Eigenvalues --- 0.35342 0.35384 0.35427 0.35478 0.35545 Eigenvalues --- 0.35613 0.35692 0.35857 0.35984 0.36024 Eigenvalues --- 0.36128 0.36209 0.36722 0.40848 0.42371 Eigenvalues --- 0.42757 0.43783 0.44571 0.46050 0.46629 Eigenvalues --- 0.46899 0.48150 0.48379 0.49348 0.49906 Eigenvalues --- 0.51236 0.51572 0.52410 0.52830 0.53931 Eigenvalues --- 0.55072 0.56512 0.57230 0.59361 0.60645 Eigenvalues --- 0.64962 0.67581 1.37729 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-8.73706405D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 9.04478085D-04 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 3.29530 -0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 0.00000 0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 -0.00000 0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 -0.00000 0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96315 0.00000 0.00000 -0.00000 -0.00000 2.96314 R22 2.77290 0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98651 -0.00000 0.00000 0.00000 0.00000 2.98652 R26 2.54025 -0.00000 0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 -0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 -0.00000 0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 -0.00000 0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 -0.00000 0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57993 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64456 0.00000 0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 0.00000 0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 -0.00000 0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55365 0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 -0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79617 0.00000 0.00000 0.00000 0.00000 1.79617 A5 1.90787 0.00000 0.00000 0.00000 0.00000 1.90787 A6 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 -0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99788 -0.00000 0.00000 0.00000 0.00000 1.99788 A10 2.15941 -0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 -0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93104 0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88966 0.00000 0.00000 -0.00000 -0.00000 1.88966 A17 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A18 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A19 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A20 1.90505 -0.00000 0.00000 -0.00000 -0.00000 1.90505 A21 1.97114 0.00000 0.00000 0.00000 0.00000 1.97115 A22 2.00502 -0.00000 0.00000 0.00000 0.00000 2.00502 A23 2.00656 -0.00000 0.00000 0.00000 0.00000 2.00656 A24 2.12703 0.00000 0.00000 -0.00000 -0.00000 2.12703 A25 2.10828 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.18929 A45 2.02629 0.00000 0.00000 0.00000 0.00000 2.02629 A46 2.14644 -0.00000 0.00000 -0.00000 -0.00000 2.14644 A47 1.92981 -0.00000 0.00000 0.00000 0.00000 1.92981 A48 1.94080 0.00000 0.00000 0.00000 0.00000 1.94081 A49 1.98896 0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19489 0.00000 0.00000 -0.00000 -0.00000 2.19489 A51 2.09906 -0.00000 0.00000 0.00000 0.00000 2.09906 A52 1.93382 -0.00000 0.00000 0.00000 0.00000 1.93382 A53 2.10020 0.00000 0.00000 -0.00000 -0.00000 2.10020 A54 2.24915 0.00000 0.00000 -0.00000 -0.00000 2.24915 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07772 -0.00000 0.00000 -0.00000 -0.00000 2.07772 A57 2.21202 0.00000 0.00000 0.00000 0.00000 2.21202 A58 2.12018 0.00000 0.00000 0.00000 0.00000 2.12018 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07434 -0.00000 0.00000 -0.00000 -0.00000 2.07434 A61 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A62 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A64 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A66 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A67 2.09400 0.00000 0.00000 -0.00000 -0.00000 2.09400 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09528 -0.00000 0.00000 -0.00000 -0.00000 2.09528 A70 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A72 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A73 2.10883 -0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 0.00000 0.00000 -0.00000 -0.00000 2.07645 A75 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A76 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A77 3.14184 -0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00920 0.00000 0.00000 -0.00000 -0.00000 0.00920 D2 3.12517 0.00000 0.00000 -0.00000 -0.00000 3.12516 D3 -0.00783 0.00000 0.00000 0.00000 0.00000 -0.00782 D4 3.14005 -0.00000 0.00000 0.00001 0.00001 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0.00000 0.00000 0.00001 0.00001 2.45033 D42 -0.07523 0.00000 0.00000 0.00000 0.00000 -0.07522 D43 0.10053 -0.00000 0.00000 -0.00001 -0.00001 0.10052 D44 2.67384 0.00000 0.00000 -0.00000 -0.00000 2.67384 D45 -2.36174 -0.00000 0.00000 -0.00000 -0.00000 -2.36175 D46 0.21157 0.00000 0.00000 0.00000 0.00000 0.21157 D47 -2.85263 -0.00000 0.00000 -0.00002 -0.00002 -2.85265 D48 0.30341 -0.00000 0.00000 -0.00002 -0.00002 0.30339 D49 -0.25728 -0.00000 0.00000 -0.00001 -0.00001 -0.25729 D50 2.89876 0.00000 0.00000 -0.00001 -0.00001 2.89875 D51 2.32186 -0.00000 0.00000 -0.00002 -0.00002 2.32184 D52 -0.80529 -0.00000 0.00000 -0.00002 -0.00002 -0.80531 D53 0.03046 0.00000 0.00000 0.00002 0.00002 0.03048 D54 3.04216 0.00000 0.00000 0.00002 0.00002 3.04218 D55 -2.52106 0.00000 0.00000 0.00001 0.00001 -2.52105 D56 0.49064 0.00000 0.00000 0.00001 0.00001 0.49065 D57 1.19109 0.00000 0.00000 0.00002 0.00002 1.19111 D58 -2.08040 0.00000 0.00000 0.00002 0.00002 -2.08038 D59 -0.21495 0.00000 0.00000 0.00001 0.00001 -0.21495 D60 -2.56676 0.00000 0.00000 0.00001 0.00001 -2.56675 D61 2.31334 -0.00000 0.00000 -0.00000 -0.00000 2.31333 D62 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D63 3.13312 0.00000 0.00000 0.00000 0.00000 3.13312 D64 -0.20402 0.00000 0.00000 0.00000 0.00000 -0.20402 D65 -0.02306 0.00000 0.00000 0.00000 0.00000 -0.02306 D66 2.92299 -0.00000 0.00000 0.00000 0.00000 2.92299 D67 -2.84909 -0.00000 0.00000 0.00000 0.00000 -2.84908 D68 0.46851 -0.00000 0.00000 0.00001 0.00001 0.46852 D69 0.48412 0.00000 0.00000 0.00000 0.00000 0.48412 D70 -2.48146 0.00000 0.00000 0.00001 0.00001 -2.48146 D71 -0.25695 -0.00000 0.00000 -0.00000 -0.00000 -0.25696 D72 2.69625 -0.00000 0.00000 -0.00001 -0.00001 2.69625 D73 2.76717 0.00000 0.00000 -0.00001 -0.00001 2.76716 D74 -0.24004 -0.00000 0.00000 -0.00000 -0.00000 -0.24004 D75 -0.09099 0.00000 0.00000 0.00003 0.00003 -0.09097 D76 3.02349 0.00000 0.00000 0.00003 0.00003 3.02351 D77 1.24802 0.00000 0.00000 0.00002 0.00002 1.24804 D78 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-0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00022 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14122 0.00000 0.00000 0.00001 0.00001 3.14122 D100 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D103 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D104 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 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 0.000218 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.942027D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733317 5.276089 7.319224 2 9 0 -1.124142 7.878318 3.771914 3 9 0 3.834244 9.718500 3.961267 4 8 0 3.139174 5.677381 4.877608 5 1 0 3.376285 5.429698 3.957910 6 7 0 5.318338 7.406719 0.969464 7 7 0 4.494907 6.002078 2.518921 8 7 0 4.996971 7.113136 3.110052 9 7 0 2.017037 7.547518 8.471822 10 7 0 -0.448413 9.374302 15.437575 11 6 0 4.707959 6.228360 1.237016 12 6 0 5.478120 7.936521 2.169309 13 6 0 4.934109 7.260016 4.554900 14 6 0 3.530508 6.987234 5.059290 15 6 0 2.380863 8.044487 4.920584 16 6 0 1.044656 7.520225 4.566606 17 6 0 0.090937 8.347761 4.105528 18 6 0 0.283540 9.778280 4.193735 19 6 0 1.559003 10.217544 4.182585 20 6 0 2.589634 9.395839 4.384426 21 6 0 3.039733 7.615070 6.291402 22 6 0 2.290650 6.927838 7.363307 23 6 0 1.090273 5.482040 8.895674 24 6 0 1.333320 6.743635 9.357390 25 6 0 0.942632 7.293544 10.668632 26 6 0 0.246496 6.522495 11.606345 27 6 0 -0.113398 7.052210 12.832483 28 6 0 0.220970 8.374237 13.142767 29 6 0 0.916117 9.154778 12.215174 30 6 0 1.270883 8.614302 10.991144 31 6 0 -0.149492 8.927618 14.412400 32 1 0 4.413006 5.519279 0.476832 33 1 0 5.925022 8.892369 2.399080 34 1 0 0.837730 6.466658 4.694981 35 1 0 -0.579311 10.398523 4.430307 36 1 0 3.646818 8.420227 6.691235 37 1 0 0.580775 4.667166 9.387391 38 1 0 -0.020486 5.496277 11.382965 39 1 0 -0.652472 6.446801 13.551731 40 1 0 1.175092 10.179325 12.455935 41 1 0 1.809284 9.212537 10.267209 42 1 0 5.278851 8.256591 4.810837 43 1 0 5.595460 6.522472 5.016047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245958 0.000000 3 F 5.951873 5.292232 0.000000 4 O 2.845867 4.923672 4.201601 0.000000 5 H 3.744512 5.126809 4.313185 0.981536 0.000000 6 N 7.596803 7.041426 4.061742 4.797182 4.075658 7 N 5.585369 6.055079 4.040870 2.739862 1.910399 8 N 5.634120 6.204159 2.977318 2.938887 2.485850 9 N 2.562883 5.662647 5.325459 4.204163 5.167990 10 N 9.352161 11.780587 12.254194 11.749507 12.726780 11 C 6.837292 6.569739 4.512870 4.002321 3.132807 12 C 6.900948 6.794233 3.014779 4.231934 3.728400 13 C 4.671458 6.139852 2.757943 2.414677 2.476546 14 C 3.356369 4.910920 2.959346 1.379081 1.913829 15 C 3.719787 3.692169 2.415559 2.485976 2.958839 16 C 3.617638 2.337403 3.602867 2.807099 3.190189 17 C 4.739242 1.344653 3.988996 4.125383 4.396634 18 C 5.669238 2.401949 3.558809 5.043779 5.341428 19 C 5.855499 3.583280 2.339818 4.857271 5.126057 20 C 5.130171 4.058346 1.353599 3.791062 4.065834 21 C 2.869490 4.873908 3.238085 2.400696 3.214701 22 C 1.743800 5.046021 4.663085 2.909010 3.875533 23 C 1.714968 6.074431 7.058707 4.514533 5.441517 24 C 2.543188 6.206784 6.650007 4.946357 5.920685 25 C 3.989215 7.223451 7.696141 6.400995 7.377695 26 C 4.705695 8.068161 9.029596 7.372768 8.335967 27 C 6.079555 9.154123 10.069333 8.703414 9.673080 28 C 6.767523 9.479882 9.958049 9.170704 10.148297 29 C 6.299394 8.779559 8.772698 8.418678 9.386749 30 C 4.984026 7.641669 7.563680 7.035009 8.002550 31 C 8.197059 10.736429 11.212574 10.596774 11.574234 32 H 7.352429 6.861679 5.487232 4.584155 3.633280 33 H 7.406463 7.252839 2.737567 4.923433 4.573412 34 H 3.017645 2.587234 4.482400 2.439868 2.839510 35 H 6.319289 2.661156 4.490200 6.026308 6.368603 36 H 3.733827 5.619445 3.028757 3.327184 4.060483 37 H 2.444679 6.689681 8.095916 5.282432 6.154315 38 H 4.431512 8.051104 9.368443 7.234357 8.165410 39 H 6.775448 9.895279 11.082042 9.497842 10.454988 40 H 7.123141 9.273259 8.913071 9.030845 9.981014 41 H 4.918537 7.250792 6.642392 6.581317 7.521477 42 H 5.267467 6.497751 2.223924 3.351865 3.512629 43 H 4.666289 6.967011 3.798558 2.601285 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197792 6.630630 6.149575 0.000000 10 N 15.698823 14.237272 13.665025 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830943 15.431818 12 C 1.321305 2.197955 1.339576 7.200840 14.602668 13 C 3.608948 2.433211 1.453655 4.892264 12.323732 14 C 4.483189 2.890341 2.442518 3.774902 11.368320 15 C 4.964560 3.795866 3.315036 3.604253 10.971796 16 C 5.587188 4.289757 4.231792 4.024548 11.128559 17 C 6.168159 5.235886 5.156010 4.838881 11.391223 18 C 6.431906 5.899180 5.522119 5.126729 11.274879 19 C 5.688364 5.399765 4.754713 5.073104 11.463663 20 C 4.802540 4.315992 3.553876 4.522274 11.463084 21 C 5.792967 4.353261 3.768780 2.409296 9.945579 22 C 7.090659 5.402208 5.044669 1.299105 8.870257 23 C 9.187259 7.247410 7.169114 2.303202 7.766191 24 C 9.310067 7.570349 7.251765 1.377653 6.860294 25 C 10.641122 8.983559 8.579181 2.458622 5.385850 26 C 11.817304 10.044954 9.752070 3.743090 4.826389 27 C 13.052228 11.344990 10.983863 4.878467 3.505831 28 C 13.232859 11.694434 11.182841 5.072184 2.591205 29 C 12.202510 10.805765 10.184543 4.219951 3.506280 30 C 10.875395 9.433801 8.845838 2.835799 4.827455 31 C 14.591875 13.099009 12.550757 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589197 16.196248 33 H 2.149191 3.226975 2.128950 7.345691 14.520857 34 H 5.902460 4.280889 4.497690 4.101652 11.203209 35 H 7.463952 6.980674 6.605433 5.585973 11.055592 36 H 6.046474 4.896417 4.044289 2.566768 9.704619 37 H 10.040475 8.017375 8.055467 3.346273 7.734409 38 H 11.857227 9.960717 9.809699 4.102906 5.626905 39 H 13.960138 12.182618 11.890705 5.843229 3.488311 40 H 12.521695 11.278954 10.552431 4.848550 3.489127 41 H 10.100619 8.806564 8.111333 2.457409 5.644116 42 H 3.934462 3.309119 2.068723 4.954294 12.123464 43 H 4.151328 2.778068 2.083241 5.079195 12.380210 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070880 3.611971 1.516218 0.000000 15 C 4.720420 4.144174 2.695958 1.568027 0.000000 16 C 5.116139 5.057266 3.898165 2.589648 1.478377 17 C 5.834133 5.739321 4.984119 3.819862 2.449500 18 C 6.396843 5.871460 5.300934 4.368287 2.816578 19 C 5.874171 4.961434 4.502992 3.884630 2.437677 20 C 4.942309 3.921697 3.176062 2.672464 1.468742 21 C 5.500250 4.800074 2.594255 1.467357 1.580396 22 C 6.622997 6.176976 3.871094 2.617111 2.687367 23 C 8.502922 8.397718 6.064536 4.789384 4.902357 24 C 8.808755 8.382771 6.024636 4.833284 4.740760 25 C 10.211155 9.655184 7.301420 6.185114 5.972644 26 C 11.292216 10.882418 8.499443 7.339253 7.181322 27 C 12.584874 12.072712 9.697365 8.585150 8.354885 28 C 12.902898 12.175632 9.859342 8.844174 8.507536 29 C 11.977560 11.100245 8.855178 7.920856 7.522584 30 C 10.613634 9.797194 7.528516 6.552873 6.197455 31 C 14.299355 13.510942 11.215801 10.236608 9.862919 32 H 1.080589 3.137197 4.464567 4.892098 5.500293 33 H 3.150964 1.079889 2.879939 4.054622 4.431473 34 H 5.195477 5.483861 4.174849 2.766726 2.218490 35 H 7.452690 6.918528 6.345357 5.378022 3.813723 36 H 5.973174 4.902597 2.750843 2.174912 2.208853 37 H 9.268203 9.315223 7.001954 5.728533 5.882090 38 H 11.217594 11.003678 8.618657 7.404145 7.349981 39 H 13.432578 13.013953 10.621401 9.482138 9.287111 40 H 12.407877 11.373694 9.223824 8.393318 7.924199 41 H 9.942435 8.981345 6.797598 5.919206 5.502494 42 H 4.148715 2.668300 1.085132 2.174787 2.907811 43 H 3.892972 3.180758 1.092709 2.117050 3.557989 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411876 1.446120 0.000000 19 C 2.772643 2.378496 1.349030 0.000000 20 C 2.436816 2.723919 2.345356 1.333469 0.000000 21 C 2.638986 3.743031 4.083661 3.662313 2.647694 22 C 3.118487 4.179478 4.711656 4.634055 3.879968 23 C 4.785093 5.670673 6.420026 6.697605 6.157699 24 C 4.861896 5.630167 6.080662 6.236793 5.774329 25 C 6.107087 6.701573 6.966535 7.141323 6.828140 26 C 7.154750 7.721272 8.096191 8.395729 8.118036 27 C 8.359716 8.824961 9.067358 9.361463 9.174347 28 C 8.657848 9.038213 9.058722 9.245160 9.130322 29 C 7.822332 8.191370 8.070464 8.128054 8.011203 30 C 6.520956 6.991067 6.966668 7.000705 6.782229 31 C 10.017305 10.325969 10.263150 10.451410 10.405878 32 H 5.663552 6.312530 7.000497 6.629603 5.798422 33 H 5.513521 6.102877 5.985979 4.898888 3.914064 34 H 1.081343 2.108009 3.394881 3.853820 3.427201 35 H 3.307634 2.181820 1.088659 2.160209 3.324107 36 H 3.477830 4.397206 4.403801 3.725942 2.718607 37 H 5.620952 6.456376 7.292867 7.671612 7.171158 38 H 7.189829 7.816934 8.373352 8.753891 8.426082 39 H 9.206788 9.664215 9.977323 10.338763 10.161080 40 H 8.326424 8.617384 8.319835 8.282341 8.231891 41 H 5.995452 6.454987 6.287690 6.172141 5.937144 42 H 4.304682 5.236432 5.258278 4.251741 2.951542 43 H 4.680527 5.870307 6.284345 5.535450 4.205969 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365238 0.000000 25 C 4.864294 3.588323 2.539040 1.474583 0.000000 26 C 6.102829 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975517 4.405987 3.776835 2.419854 28 C 7.447347 6.306965 5.211362 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120047 4.128594 3.772887 2.484441 1.398630 31 C 8.822956 7.722896 6.621426 5.702775 4.228325 32 H 6.331465 7.342478 9.050903 9.478809 10.911659 33 H 5.010644 6.458451 8.786972 8.609231 9.786007 34 H 2.952326 3.073048 4.321930 4.696848 6.031521 35 H 4.930392 5.374459 6.848271 6.425925 7.132594 36 H 1.084756 2.125582 4.475312 3.907891 4.939810 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.307000 4.852666 2.724079 2.737087 2.160564 39 H 8.228585 6.869494 5.064266 4.650159 3.401998 40 H 6.932082 6.144225 5.894670 4.629254 3.402385 41 H 4.457909 3.726152 4.039144 2.673909 2.143539 42 H 2.759939 4.148497 6.475199 6.207043 7.351463 43 H 3.058111 4.073785 6.035787 6.087858 7.361731 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406282 1.398511 0.000000 29 C 2.783519 2.421107 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452467 1.433680 2.452534 3.717609 32 H 11.926119 13.247654 13.643675 12.776297 11.401880 33 H 11.074100 12.194449 12.175036 11.023325 9.775577 34 H 6.936831 8.213797 8.682416 7.986578 6.666458 35 H 8.197626 9.056017 8.980264 8.024173 7.046364 36 H 6.270716 7.329776 7.304849 6.205658 4.916498 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631953 9.740312 9.747669 8.640856 7.374819 43 H 8.487841 9.693728 9.917549 8.980686 7.666780 31 32 33 34 35 31 C 0.000000 32 H 15.054342 0.000000 33 H 13.461828 4.166409 0.000000 34 H 10.072694 5.610072 6.085702 0.000000 35 H 10.099033 8.022482 6.978590 4.187793 0.000000 36 H 8.618921 6.900823 4.882185 3.961368 5.185134 37 H 6.628382 9.737051 9.759601 5.032187 7.665959 38 H 4.579107 11.772855 11.295694 6.812291 8.525476 39 H 2.673611 14.052486 13.176717 8.981265 9.940917 40 H 2.673770 13.255151 11.196358 8.609885 8.218070 41 H 4.593537 10.782904 8.885340 6.287566 6.417271 42 H 11.050212 5.198670 2.576495 4.789659 6.249058 43 H 11.273006 4.796776 3.545919 4.768878 7.314004 36 37 38 39 40 36 H 0.000000 37 H 5.545750 0.000000 38 H 6.634074 2.243046 0.000000 39 H 8.333349 4.693583 2.450805 0.000000 40 H 6.514263 6.336645 4.950920 4.297964 0.000000 41 H 4.097789 4.789959 4.289936 4.949507 2.475359 42 H 2.495236 7.476679 8.882295 10.717236 8.887365 43 H 3.194517 6.906365 8.551583 10.578293 9.394901 41 42 43 41 H 0.000000 42 H 6.536338 0.000000 43 H 7.010441 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202196 0.0637654 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4155130924 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000053 -0.000039 0.000027 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2383 1999. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2463 1664. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001016 0.000000122 -0.000000533 2 9 0.000000514 0.000001900 -0.000000542 3 9 0.000001327 -0.000000091 0.000000710 4 8 -0.000000432 -0.000000081 -0.000000148 5 1 -0.000000403 0.000000117 -0.000000249 6 7 0.000000865 -0.000000183 0.000000656 7 7 -0.000000034 -0.000000191 0.000000073 8 7 0.000000366 -0.000000408 0.000000367 9 7 -0.000000192 -0.000000230 0.000000137 10 7 -0.000000692 -0.000000477 0.000000107 11 6 0.000000414 0.000000176 0.000000027 12 6 0.000000992 -0.000000376 0.000000444 13 6 0.000000326 -0.000000696 0.000000428 14 6 0.000000236 -0.000000055 0.000000109 15 6 0.000000162 0.000000206 0.000000111 16 6 0.000000576 0.000000846 -0.000000109 17 6 0.000000830 0.000001263 -0.000000077 18 6 0.000001202 0.000001262 0.000000061 19 6 0.000001698 0.000000888 0.000000382 20 6 0.000001165 0.000000184 0.000000446 21 6 -0.000000018 -0.000000171 -0.000000022 22 6 -0.000000339 -0.000000219 -0.000000129 23 6 -0.000001243 0.000000086 -0.000000538 24 6 -0.000000682 -0.000000161 -0.000000342 25 6 -0.000000714 -0.000000259 -0.000000259 26 6 -0.000001182 -0.000000141 -0.000000496 27 6 -0.000001162 -0.000000330 -0.000000514 28 6 -0.000000673 -0.000000340 -0.000000135 29 6 -0.000000198 -0.000000503 0.000000032 30 6 -0.000000243 -0.000000370 0.000000038 31 6 -0.000000636 -0.000000603 -0.000000259 32 1 0.000000175 0.000000320 -0.000000006 33 1 0.000001236 -0.000000694 0.000000845 34 1 -0.000000111 0.000001065 -0.000000408 35 1 0.000001460 0.000001604 0.000000057 36 1 0.000000362 -0.000000552 0.000000393 37 1 -0.000001575 0.000000194 -0.000000830 38 1 -0.000001528 0.000000035 -0.000000737 39 1 -0.000001504 -0.000000146 -0.000000650 40 1 0.000000136 -0.000000638 0.000000327 41 1 0.000000077 -0.000000502 0.000000255 42 1 0.000000602 -0.000000836 0.000000628 43 1 -0.000000142 -0.000001015 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001900 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000051 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= 2.41D-11 DEPred=-3.94D-11 R=-6.11D-01 Trust test=-6.11D-01 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00090 0.00280 0.00350 0.00467 0.00967 Eigenvalues --- 0.01204 0.01511 0.01554 0.01626 0.01831 Eigenvalues --- 0.01873 0.01971 0.02021 0.02062 0.02113 Eigenvalues --- 0.02130 0.02170 0.02177 0.02186 0.02217 Eigenvalues --- 0.02225 0.02235 0.02266 0.02317 0.02443 Eigenvalues --- 0.02486 0.02547 0.02587 0.02649 0.02845 Eigenvalues --- 0.03473 0.03895 0.04169 0.05340 0.05652 Eigenvalues --- 0.05802 0.05968 0.06609 0.06713 0.07553 Eigenvalues --- 0.07757 0.08642 0.09174 0.10410 0.12651 Eigenvalues --- 0.13302 0.14614 0.15613 0.15895 0.15954 Eigenvalues --- 0.15997 0.16006 0.16020 0.16042 0.16117 Eigenvalues --- 0.16638 0.17801 0.19967 0.20538 0.21500 Eigenvalues --- 0.22025 0.22505 0.22911 0.23152 0.24009 Eigenvalues --- 0.24122 0.24349 0.24489 0.24680 0.24996 Eigenvalues --- 0.25243 0.25876 0.26296 0.27560 0.28503 Eigenvalues --- 0.29469 0.29813 0.30991 0.31918 0.32443 Eigenvalues --- 0.33169 0.33961 0.34461 0.35050 0.35156 Eigenvalues --- 0.35342 0.35384 0.35427 0.35478 0.35545 Eigenvalues --- 0.35613 0.35692 0.35857 0.35984 0.36024 Eigenvalues --- 0.36128 0.36209 0.36722 0.40848 0.42371 Eigenvalues --- 0.42757 0.43783 0.44571 0.46050 0.46629 Eigenvalues --- 0.46899 0.48150 0.48379 0.49348 0.49906 Eigenvalues --- 0.51236 0.51572 0.52410 0.52830 0.53931 Eigenvalues --- 0.55072 0.56512 0.57230 0.59361 0.60645 Eigenvalues --- 0.64962 0.67581 1.37729 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-4.92350381D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41682 0.58318 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002848 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 -0.00000 0.00000 -0.00000 3.29530 R2 3.24082 -0.00000 0.00000 -0.00000 0.00000 3.24082 R3 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R4 2.55793 -0.00000 0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 0.00000 0.00000 -0.00000 0.00000 1.85483 R6 2.60609 0.00000 -0.00000 0.00000 0.00000 2.60609 R7 2.55824 -0.00000 -0.00000 0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 -0.00000 0.00000 0.00000 2.49691 R9 2.56053 0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 -0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 0.00000 -0.00000 0.00000 2.45495 R14 2.60339 -0.00000 -0.00000 0.00000 -0.00000 2.60339 R15 2.18741 0.00000 0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 -0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R18 2.86524 0.00000 -0.00000 0.00000 -0.00000 2.86524 R19 2.05060 0.00000 -0.00000 0.00000 0.00000 2.05060 R20 2.06492 -0.00000 -0.00000 0.00000 0.00000 2.06492 R21 2.96314 -0.00000 0.00000 -0.00000 0.00000 2.96314 R22 2.77290 0.00000 -0.00000 0.00000 -0.00000 2.77290 R23 2.79373 -0.00000 -0.00000 0.00000 -0.00000 2.79373 R24 2.77552 -0.00000 -0.00000 0.00000 0.00000 2.77552 R25 2.98652 -0.00000 -0.00000 0.00000 0.00000 2.98652 R26 2.54025 0.00000 0.00000 -0.00000 0.00000 2.54025 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73277 0.00000 -0.00000 0.00000 -0.00000 2.73277 R29 2.54930 0.00000 0.00000 -0.00000 0.00000 2.54930 R30 2.05727 0.00000 0.00000 -0.00000 0.00000 2.05727 R31 2.51989 0.00000 0.00000 -0.00000 0.00000 2.51989 R32 2.79168 0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57993 -0.00000 -0.00000 0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64456 -0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 0.00000 0.00000 -0.00000 0.00000 2.64303 R39 2.61407 -0.00000 -0.00000 0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 -0.00000 0.00000 0.00000 2.04780 R41 2.64280 0.00000 0.00000 -0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 -0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 0.00000 0.00000 -0.00000 0.00000 2.70926 R45 2.61590 -0.00000 -0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 0.00000 -0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 0.00000 -0.00000 2.04566 A1 1.55365 0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 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0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 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 0.000160 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.534907D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733307 5.276089 7.319221 2 9 0 -1.124137 7.878341 3.771913 3 9 0 3.834261 9.718495 3.961276 4 8 0 3.139166 5.677378 4.877606 5 1 0 3.376269 5.429699 3.957905 6 7 0 5.318340 7.406718 0.969465 7 7 0 4.494889 6.002082 2.518915 8 7 0 4.996968 7.113129 3.110051 9 7 0 2.017040 7.547514 8.471824 10 7 0 -0.448426 9.374305 15.437569 11 6 0 4.707944 6.228366 1.237011 12 6 0 5.478130 7.936512 2.169312 13 6 0 4.934110 7.260003 4.554900 14 6 0 3.530507 6.987228 5.059291 15 6 0 2.380868 8.044488 4.920587 16 6 0 1.044659 7.520235 4.566608 17 6 0 0.090945 8.347776 4.105530 18 6 0 0.283556 9.778295 4.193737 19 6 0 1.559022 10.217551 4.182589 20 6 0 2.589647 9.395840 4.384431 21 6 0 3.039736 7.615065 6.291403 22 6 0 2.290649 6.927835 7.363307 23 6 0 1.090265 5.482040 8.895672 24 6 0 1.333320 6.743632 9.357390 25 6 0 0.942632 7.293542 10.668633 26 6 0 0.246541 6.522477 11.606366 27 6 0 -0.113357 7.052194 12.832502 28 6 0 0.220964 8.374237 13.142765 29 6 0 0.916069 9.154793 12.215153 30 6 0 1.270838 8.614316 10.991125 31 6 0 -0.149501 8.927620 14.412396 32 1 0 4.412981 5.519293 0.476823 33 1 0 5.925045 8.892352 2.399088 34 1 0 0.837726 6.466669 4.694982 35 1 0 -0.579291 10.398542 4.430308 36 1 0 3.646826 8.420218 6.691238 37 1 0 0.580758 4.667170 9.387385 38 1 0 -0.020402 5.496245 11.383004 39 1 0 -0.652396 6.446772 13.551766 40 1 0 1.175009 10.179353 12.455898 41 1 0 1.809206 9.212562 10.267175 42 1 0 5.278859 8.256574 4.810841 43 1 0 5.595456 6.522451 5.016042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245959 0.000000 3 F 5.951871 5.292233 0.000000 4 O 2.845866 4.923672 4.201600 0.000000 5 H 3.744511 5.126802 4.313183 0.981536 0.000000 6 N 7.596805 7.041424 4.061741 4.797185 4.075662 7 N 5.585368 6.055064 4.040862 2.739862 1.910399 8 N 5.634121 6.204154 2.977315 2.938888 2.485852 9 N 2.562883 5.662649 5.325457 4.204162 5.167989 10 N 9.352161 11.780578 12.254191 11.749507 12.726779 11 C 6.837293 6.569727 4.512864 4.002323 3.132810 12 C 6.900950 6.794236 3.014781 4.231938 3.728404 13 C 4.671458 6.139851 2.757942 2.414677 2.476547 14 C 3.356369 4.910920 2.959345 1.379081 1.913828 15 C 3.719787 3.692169 2.415559 2.485976 2.958835 16 C 3.617638 2.337403 3.602868 2.807099 3.190184 17 C 4.739243 1.344653 3.988996 4.125383 4.396627 18 C 5.669240 2.401949 3.558809 5.043779 5.341421 19 C 5.855500 3.583280 2.339818 4.857271 5.126052 20 C 5.130171 4.058346 1.353599 3.791062 4.065830 21 C 2.869490 4.873908 3.238083 2.400696 3.214700 22 C 1.743800 5.046022 4.663083 2.909009 3.875532 23 C 1.714968 6.074433 7.058706 4.514533 5.441516 24 C 2.543188 6.206787 6.650005 4.946357 5.920684 25 C 3.989215 7.223452 7.696139 6.400995 7.377694 26 C 4.705695 8.068195 9.029600 7.372766 8.335965 27 C 6.079554 9.154150 10.069335 8.703413 9.673078 28 C 6.767523 9.479877 9.958046 9.170704 10.148296 29 C 6.299394 8.779525 8.772690 8.418680 9.386749 30 C 4.984026 7.641634 7.563671 7.035010 8.002550 31 C 8.197059 10.736423 11.212571 10.596774 11.574234 32 H 7.352429 6.861662 5.487224 4.584156 3.633281 33 H 7.406466 7.252850 2.737576 4.923437 4.573416 34 H 3.017644 2.587234 4.482401 2.439868 2.839506 35 H 6.319292 2.661156 4.490200 6.026308 6.368597 36 H 3.733827 5.619446 3.028754 3.327184 4.060482 37 H 2.444679 6.689679 8.095914 5.282431 6.154314 38 H 4.431512 8.051168 9.368451 7.234354 8.165408 39 H 6.775448 9.895324 11.082047 9.497840 10.454987 40 H 7.123141 9.273204 8.913058 9.030847 9.981014 41 H 4.918538 7.250729 6.642377 6.581320 7.521478 42 H 5.267466 6.497752 2.223924 3.351864 3.512630 43 H 4.666289 6.967010 3.798557 2.601283 2.690456 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197793 6.630628 6.149575 0.000000 10 N 15.698823 14.237271 13.665027 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830941 15.431816 12 C 1.321305 2.197955 1.339576 7.200842 14.602670 13 C 3.608948 2.433211 1.453655 4.892265 12.323735 14 C 4.483191 2.890339 2.442518 3.774902 11.368321 15 C 4.964561 3.795858 3.315034 3.604253 10.971793 16 C 5.587189 4.289747 4.231789 4.024548 11.128553 17 C 6.168157 5.235872 5.156005 4.838883 11.391216 18 C 6.431902 5.899164 5.522113 5.126732 11.274874 19 C 5.688360 5.399751 4.754708 5.073107 11.463659 20 C 4.802538 4.315981 3.553872 4.522274 11.463080 21 C 5.792968 4.353258 3.768780 2.409296 9.945580 22 C 7.090661 5.402206 5.044669 1.299105 8.870257 23 C 9.187261 7.247409 7.169114 2.303202 7.766191 24 C 9.310068 7.570348 7.251765 1.377653 6.860294 25 C 10.641123 8.983557 8.579181 2.458622 5.385850 26 C 11.817305 10.044951 9.752066 3.743090 4.826389 27 C 13.052229 11.344988 10.983860 4.878467 3.505831 28 C 13.232860 11.694433 11.182842 5.072184 2.591205 29 C 12.202510 10.805766 10.184548 4.219951 3.506280 30 C 10.875396 9.433801 8.845843 2.835799 4.827455 31 C 14.591876 13.099008 12.550758 6.472170 1.157525 32 H 2.150521 2.099984 3.132929 8.589194 16.196245 33 H 2.149191 3.226975 2.128950 7.345694 14.520862 34 H 5.902464 4.280882 4.497689 4.101651 11.203201 35 H 7.463947 6.980658 6.605428 5.585978 11.055587 36 H 6.046473 4.896415 4.044288 2.566769 9.704622 37 H 10.040478 8.017374 8.055467 3.346273 7.734409 38 H 11.857229 9.960712 9.809693 4.102906 5.626905 39 H 13.960139 12.182614 11.890701 5.843229 3.488311 40 H 12.521695 11.278955 10.552438 4.848550 3.489127 41 H 10.100619 8.806566 8.111342 2.457410 5.644116 42 H 3.934462 3.309119 2.068723 4.954294 12.123468 43 H 4.151326 2.778071 2.083241 5.079197 12.380219 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070879 3.611973 1.516218 0.000000 15 C 4.720415 4.144177 2.695958 1.568027 0.000000 16 C 5.116132 5.057270 3.898165 2.589648 1.478377 17 C 5.834122 5.739324 4.984118 3.819862 2.449500 18 C 6.396830 5.871462 5.300933 4.368287 2.816578 19 C 5.874159 4.961435 4.502992 3.884630 2.437678 20 C 4.942300 3.921699 3.176061 2.672464 1.468742 21 C 5.500249 4.800076 2.594256 1.467357 1.580396 22 C 6.622997 6.176978 3.871094 2.617111 2.687367 23 C 8.502923 8.397720 6.064536 4.789383 4.902356 24 C 8.808754 8.382773 6.024636 4.833284 4.740761 25 C 10.211154 9.655185 7.301421 6.185114 5.972644 26 C 11.292216 10.882417 8.499436 7.339252 7.181331 27 C 12.584874 12.072712 9.697360 8.585149 8.354891 28 C 12.902897 12.175634 9.859345 8.844175 8.507534 29 C 11.977558 11.100249 8.855188 7.920857 7.522573 30 C 10.613632 9.797199 7.528526 6.552875 6.197443 31 C 14.299354 13.510945 11.215804 10.236608 9.862917 32 H 1.080589 3.137197 4.464567 4.892097 5.500285 33 H 3.150964 1.079889 2.879938 4.054626 4.431481 34 H 5.195473 5.483867 4.174849 2.766726 2.218490 35 H 7.452675 6.918530 6.345356 5.378022 3.813723 36 H 5.973172 4.902598 2.750844 2.174912 2.208852 37 H 9.268204 9.315226 7.001954 5.728533 5.882088 38 H 11.217595 11.003675 8.618644 7.404143 7.349998 39 H 13.432578 13.013951 10.621393 9.482136 9.287122 40 H 12.407875 11.373699 9.223839 8.393320 7.924182 41 H 9.942433 8.981352 6.797617 5.919209 5.502472 42 H 4.148715 2.668300 1.085132 2.174787 2.907813 43 H 3.892974 3.180755 1.092709 2.117050 3.557989 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411876 1.446120 0.000000 19 C 2.772644 2.378496 1.349031 0.000000 20 C 2.436816 2.723919 2.345356 1.333469 0.000000 21 C 2.638986 3.743031 4.083663 3.662315 2.647694 22 C 3.118487 4.179480 4.711658 4.634057 3.879968 23 C 4.785093 5.670674 6.420029 6.697607 6.157700 24 C 4.861896 5.630170 6.080666 6.236795 5.774330 25 C 6.107087 6.701575 6.966538 7.141325 6.828140 26 C 7.154768 7.721300 8.096221 8.395751 8.118048 27 C 8.359729 8.824983 9.067383 9.361481 9.174356 28 C 8.657844 9.038210 9.058720 9.245158 9.130320 29 C 7.822311 8.191343 8.070436 8.128033 8.011190 30 C 6.520935 6.991038 6.966639 7.000683 6.782214 31 C 10.017300 10.325964 10.263147 10.451407 10.405875 32 H 5.663542 6.312514 7.000479 6.629587 5.798411 33 H 5.513531 6.102887 5.985989 4.898897 3.914073 34 H 1.081343 2.108009 3.394881 3.853820 3.427202 35 H 3.307634 2.181820 1.088659 2.160209 3.324107 36 H 3.477830 4.397207 4.403802 3.725943 2.718607 37 H 5.620950 6.456375 7.292867 7.671612 7.171158 38 H 7.189864 7.816985 8.373404 8.753929 8.426103 39 H 9.206812 9.664251 9.977362 10.338792 10.161096 40 H 8.326391 8.617338 8.319786 8.282304 8.231869 41 H 5.995412 6.454932 6.287631 6.172096 5.937116 42 H 4.304683 5.236433 5.258280 4.251744 2.951544 43 H 4.680526 5.870306 6.284345 5.535450 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365238 0.000000 25 C 4.864294 3.588323 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975517 4.405987 3.776835 2.419854 28 C 7.447347 6.306965 5.211362 4.269107 2.794645 29 C 6.478544 5.512641 4.953626 3.762260 2.420059 30 C 5.120047 4.128594 3.772887 2.484442 1.398630 31 C 8.822956 7.722896 6.621426 5.702775 4.228325 32 H 6.331462 7.342476 9.050903 9.478808 10.911657 33 H 5.010648 6.458455 8.786975 8.609234 9.786011 34 H 2.952325 3.073047 4.321928 4.696847 6.031519 35 H 4.930394 5.374463 6.848276 6.425931 7.132600 36 H 1.084756 2.125582 4.475312 3.907892 4.939811 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932083 6.144225 5.894670 4.629254 3.402385 41 H 4.457910 3.726152 4.039145 2.673909 2.143539 42 H 2.759940 4.148497 6.475199 6.207043 7.351463 43 H 3.058113 4.073787 6.035788 6.087859 7.361734 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421107 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452467 1.433680 2.452534 3.717609 32 H 11.926120 13.247654 13.643673 12.776292 11.401876 33 H 11.074100 12.194450 12.175040 11.023332 9.775584 34 H 6.936846 8.213807 8.682411 7.986558 6.666437 35 H 8.197663 9.056048 8.980263 8.024140 7.046329 36 H 6.270713 7.329774 7.304851 6.205664 4.916504 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631945 9.740306 9.747672 8.640866 7.374830 43 H 8.487830 9.693720 9.917555 8.980706 7.666800 31 32 33 34 35 31 C 0.000000 32 H 15.054339 0.000000 33 H 13.461832 4.166409 0.000000 34 H 10.072687 5.610066 6.085711 0.000000 35 H 10.099030 8.022462 6.978600 4.187793 0.000000 36 H 8.618923 6.900820 4.882187 3.961367 5.185136 37 H 6.628382 9.737051 9.759604 5.032184 7.665961 38 H 4.579107 11.772859 11.295691 6.812323 8.525541 39 H 2.673611 14.052487 13.176715 8.981285 9.940967 40 H 2.673770 13.255145 11.196368 8.609854 8.218011 41 H 4.593537 10.782897 8.885351 6.287530 6.417202 42 H 11.050215 5.198670 2.576495 4.789660 6.249061 43 H 11.273013 4.796779 3.545914 4.768877 7.314005 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634067 2.243045 0.000000 39 H 8.333345 4.693583 2.450805 0.000000 40 H 6.514272 6.336645 4.950920 4.297964 0.000000 41 H 4.097801 4.789959 4.289936 4.949507 2.475358 42 H 2.495236 7.476679 8.882280 10.717226 8.887382 43 H 3.194520 6.906367 8.551559 10.578278 9.394931 41 42 43 41 H 0.000000 42 H 6.536358 0.000000 43 H 7.010476 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202199 0.0637654 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4157387812 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000028 0.000022 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3028. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3426 1148. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3028. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2774 1401. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001001 0.000000115 -0.000000525 2 9 0.000000650 0.000001927 -0.000000484 3 9 0.000001344 -0.000000123 0.000000703 4 8 -0.000000411 0.000000024 -0.000000215 5 1 -0.000000412 0.000000064 -0.000000228 6 7 0.000000850 -0.000000199 0.000000502 7 7 0.000000034 -0.000000106 0.000000110 8 7 0.000000421 -0.000000485 0.000000464 9 7 -0.000000210 -0.000000237 0.000000015 10 7 -0.000000678 -0.000000479 0.000000100 11 6 0.000000412 0.000000163 0.000000065 12 6 0.000000896 -0.000000389 0.000000487 13 6 0.000000220 -0.000000651 0.000000384 14 6 0.000000165 -0.000000182 0.000000156 15 6 0.000000470 0.000000302 0.000000196 16 6 0.000000391 0.000000875 -0.000000182 17 6 0.000000699 0.000001419 -0.000000197 18 6 0.000001322 0.000001272 0.000000079 19 6 0.000001437 0.000000783 0.000000406 20 6 0.000001155 0.000000222 0.000000448 21 6 0.000000063 -0.000000177 -0.000000040 22 6 -0.000000330 -0.000000168 -0.000000098 23 6 -0.000001205 0.000000040 -0.000000551 24 6 -0.000000731 -0.000000135 -0.000000293 25 6 -0.000000722 -0.000000250 -0.000000268 26 6 -0.000001185 -0.000000145 -0.000000503 27 6 -0.000001182 -0.000000312 -0.000000491 28 6 -0.000000648 -0.000000361 -0.000000185 29 6 -0.000000183 -0.000000494 0.000000043 30 6 -0.000000237 -0.000000377 0.000000048 31 6 -0.000000673 -0.000000592 -0.000000210 32 1 0.000000191 0.000000320 -0.000000002 33 1 0.000001262 -0.000000645 0.000000866 34 1 -0.000000107 0.000000958 -0.000000411 35 1 0.000001531 0.000001540 0.000000065 36 1 0.000000339 -0.000000574 0.000000407 37 1 -0.000001574 0.000000178 -0.000000813 38 1 -0.000001563 0.000000048 -0.000000749 39 1 -0.000001536 -0.000000131 -0.000000664 40 1 0.000000165 -0.000000654 0.000000344 41 1 0.000000114 -0.000000511 0.000000263 42 1 0.000000601 -0.000000860 0.000000616 43 1 -0.000000146 -0.000001010 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001927 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000032 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 108 175 DE= -1.23D-11 DEPred=-2.53D-11 R= 4.84D-01 Trust test= 4.84D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00101 0.00253 0.00300 0.00459 0.00963 Eigenvalues --- 0.01204 0.01511 0.01560 0.01626 0.01831 Eigenvalues --- 0.01872 0.01972 0.02025 0.02063 0.02113 Eigenvalues --- 0.02131 0.02170 0.02177 0.02187 0.02218 Eigenvalues --- 0.02225 0.02235 0.02265 0.02317 0.02439 Eigenvalues --- 0.02488 0.02547 0.02587 0.02650 0.02844 Eigenvalues --- 0.03458 0.03892 0.04172 0.05345 0.05654 Eigenvalues --- 0.05806 0.05968 0.06606 0.06714 0.07555 Eigenvalues --- 0.07759 0.08638 0.09172 0.10423 0.12638 Eigenvalues --- 0.13300 0.14632 0.15619 0.15895 0.15953 Eigenvalues --- 0.15997 0.16006 0.16020 0.16042 0.16119 Eigenvalues --- 0.16655 0.17798 0.19970 0.20545 0.21506 Eigenvalues --- 0.22025 0.22511 0.22911 0.23167 0.24009 Eigenvalues --- 0.24127 0.24351 0.24488 0.24684 0.24996 Eigenvalues --- 0.25243 0.25874 0.26296 0.27604 0.28522 Eigenvalues --- 0.29477 0.29814 0.30984 0.31923 0.32437 Eigenvalues --- 0.33169 0.33959 0.34463 0.35050 0.35156 Eigenvalues --- 0.35341 0.35382 0.35427 0.35478 0.35545 Eigenvalues --- 0.35613 0.35691 0.35855 0.35984 0.36024 Eigenvalues --- 0.36133 0.36210 0.36723 0.40849 0.42372 Eigenvalues --- 0.42757 0.43764 0.44562 0.46049 0.46615 Eigenvalues --- 0.46899 0.48150 0.48380 0.49350 0.49929 Eigenvalues --- 0.51232 0.51581 0.52404 0.52831 0.53938 Eigenvalues --- 0.55092 0.56520 0.57238 0.59356 0.60630 Eigenvalues --- 0.64960 0.67585 1.37682 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-1.90932448D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67975 0.32025 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003051 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 0.00000 -0.00000 0.00000 0.00000 3.24082 R3 2.54103 -0.00000 -0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60609 -0.00000 -0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 -0.00000 -0.00000 -0.00000 2.49690 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 -0.00000 0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 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0.00023 -0.00000 -0.00000 0.00000 -0.00000 0.00023 D91 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D92 -3.14135 -0.00000 -0.00000 0.00000 -0.00000 -3.14135 D93 -3.14143 0.00000 0.00000 -0.00000 0.00000 -3.14143 D94 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D95 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D96 -3.14151 -0.00000 0.00000 -0.00000 0.00000 -3.14151 D97 -0.00022 -0.00000 0.00000 -0.00000 0.00000 -0.00022 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14122 -0.00000 0.00000 -0.00000 0.00000 3.14122 D100 -0.00025 -0.00000 0.00000 -0.00000 0.00000 -0.00025 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D103 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D104 0.00020 0.00000 0.00000 -0.00000 0.00000 0.00020 D105 0.00012 0.00000 -0.00000 0.00000 -0.00000 0.00012 D106 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 0.00000 0.00000 3.14152 D108 -0.00022 0.00000 -0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 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 0.000174 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.342029D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733269 5.276104 7.319212 2 9 0 -1.124125 7.878303 3.771845 3 9 0 3.834256 9.718499 3.961294 4 8 0 3.139171 5.677380 4.877617 5 1 0 3.376276 5.429701 3.957917 6 7 0 5.318348 7.406730 0.969480 7 7 0 4.494894 6.002092 2.518928 8 7 0 4.996972 7.113139 3.110065 9 7 0 2.017033 7.547518 8.471829 10 7 0 -0.448376 9.374293 15.437598 11 6 0 4.707951 6.228378 1.237024 12 6 0 5.478135 7.936523 2.169328 13 6 0 4.934108 7.260013 4.554915 14 6 0 3.530504 6.987234 5.059299 15 6 0 2.380856 8.044487 4.920580 16 6 0 1.044657 7.520221 4.566585 17 6 0 0.090947 8.347751 4.105479 18 6 0 0.283546 9.778271 4.193673 19 6 0 1.559008 10.217539 4.182549 20 6 0 2.589635 9.395836 4.384420 21 6 0 3.039717 7.615074 6.291403 22 6 0 2.290630 6.927843 7.363307 23 6 0 1.090234 5.482053 8.895666 24 6 0 1.333307 6.743638 9.357392 25 6 0 0.942633 7.293543 10.668641 26 6 0 0.246524 6.522485 11.606366 27 6 0 -0.113361 7.052198 12.832508 28 6 0 0.220990 8.374231 13.142784 29 6 0 0.916112 9.154780 12.215179 30 6 0 1.270868 8.614307 10.991145 31 6 0 -0.149462 8.927609 14.412420 32 1 0 4.412990 5.519305 0.476836 33 1 0 5.925050 8.892362 2.399106 34 1 0 0.837728 6.466656 4.694968 35 1 0 -0.579313 10.398514 4.430216 36 1 0 3.646798 8.420233 6.691238 37 1 0 0.580720 4.667185 9.387377 38 1 0 -0.020443 5.496262 11.382993 39 1 0 -0.652414 6.446781 13.551766 40 1 0 1.175075 10.179332 12.455934 41 1 0 1.809249 9.212548 10.267201 42 1 0 5.278853 8.256585 4.810857 43 1 0 5.595453 6.522463 5.016060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245947 0.000000 3 F 5.951860 5.292236 0.000000 4 O 2.845869 4.923666 4.201599 0.000000 5 H 3.744512 5.126781 4.313183 0.981536 0.000000 6 N 7.596805 7.041384 4.061743 4.797186 4.075664 7 N 5.585370 6.055027 4.040860 2.739861 1.910400 8 N 5.634125 6.204132 2.977314 2.938888 2.485854 9 N 2.562883 5.662698 5.325447 4.204161 5.167987 10 N 9.352161 11.780680 12.254182 11.749505 12.726777 11 C 6.837293 6.569680 4.512864 4.002323 3.132811 12 C 6.900953 6.794210 3.014784 4.231939 3.728407 13 C 4.671467 6.139843 2.757937 2.414676 2.476548 14 C 3.356371 4.910918 2.959340 1.379081 1.913828 15 C 3.719778 3.692168 2.415558 2.485976 2.958832 16 C 3.617624 2.337403 3.602870 2.807096 3.190172 17 C 4.739232 1.344653 3.988998 4.125378 4.396610 18 C 5.669233 2.401948 3.558809 5.043776 5.341407 19 C 5.855494 3.583282 2.339818 4.857271 5.126043 20 C 5.130161 4.058346 1.353599 3.791061 4.065825 21 C 2.869491 4.873915 3.238070 2.400695 3.214698 22 C 1.743800 5.046041 4.663072 2.909009 3.875531 23 C 1.714968 6.074451 7.058695 4.514534 5.441516 24 C 2.543188 6.206833 6.649994 4.946356 5.920683 25 C 3.989215 7.223519 7.696129 6.400993 7.377692 26 C 4.705695 8.068249 9.029588 7.372766 8.335964 27 C 6.079554 9.154218 10.069324 8.703412 9.673078 28 C 6.767523 9.479967 9.958037 9.170702 10.148294 29 C 6.299394 8.779627 8.772683 8.418677 9.386746 30 C 4.984025 7.641727 7.563664 7.035007 8.002547 31 C 8.197059 10.736520 11.212563 10.596772 11.574232 32 H 7.352426 6.861604 5.487223 4.584155 3.633281 33 H 7.406470 7.252834 2.737582 4.923439 4.573420 34 H 3.017626 2.587233 4.482404 2.439868 2.839497 35 H 6.319289 2.661153 4.490200 6.026308 6.368583 36 H 3.733830 5.619453 3.028735 3.327183 4.060482 37 H 2.444679 6.689692 8.095903 5.282433 6.154315 38 H 4.431511 8.051200 9.368437 7.234355 8.165408 39 H 6.775448 9.895384 11.082035 9.497839 10.454986 40 H 7.123141 9.273320 8.913054 9.030843 9.981011 41 H 4.918537 7.250831 6.642372 6.581316 7.521474 42 H 5.267473 6.497751 2.223918 3.351864 3.512632 43 H 4.666303 6.967001 3.798552 2.601279 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197788 6.630624 6.149571 0.000000 10 N 15.698817 14.237265 13.665017 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830937 15.431811 12 C 1.321305 2.197955 1.339577 7.200838 14.602661 13 C 3.608948 2.433211 1.453655 4.892259 12.323722 14 C 4.483188 2.890335 2.442517 3.774901 11.368317 15 C 4.964552 3.795848 3.315031 3.604263 10.971810 16 C 5.587171 4.289726 4.231779 4.024574 11.128597 17 C 6.168122 5.235839 5.155987 4.838925 11.391294 18 C 6.431863 5.899132 5.522094 5.126779 11.274962 19 C 5.688330 5.399728 4.754694 5.073138 11.463717 20 C 4.802524 4.315967 3.553865 4.522285 11.463102 21 C 5.792963 4.353254 3.768778 2.409295 9.945579 22 C 7.090658 5.402203 5.044669 1.299105 8.870257 23 C 9.187260 7.247409 7.169116 2.303202 7.766191 24 C 9.310065 7.570345 7.251763 1.377653 6.860295 25 C 10.641119 8.983553 8.579176 2.458622 5.385850 26 C 11.817302 10.044949 9.752064 3.743090 4.826389 27 C 13.052225 11.344984 10.983856 4.878467 3.505832 28 C 13.232855 11.694427 11.182835 5.072184 2.591206 29 C 12.202504 10.805758 10.184538 4.219951 3.506280 30 C 10.875390 9.433795 8.845834 2.835799 4.827455 31 C 14.591870 13.099002 12.550749 6.472170 1.157526 32 H 2.150522 2.099984 3.132929 8.589189 16.196241 33 H 2.149191 3.226975 2.128950 7.345690 14.520851 34 H 5.902453 4.280868 4.497685 4.101671 11.203237 35 H 7.463904 6.980625 6.605409 5.586039 11.055706 36 H 6.046469 4.896412 4.044288 2.566762 9.704612 37 H 10.040478 8.017376 8.055470 3.346273 7.734409 38 H 11.857227 9.960712 9.809693 4.102906 5.626906 39 H 13.960136 12.182612 11.890698 5.843229 3.488312 40 H 12.521687 11.278946 10.552426 4.848549 3.489126 41 H 10.100612 8.806557 8.111330 2.457409 5.644116 42 H 3.934462 3.309119 2.068724 4.954287 12.123451 43 H 4.151328 2.778073 2.083241 5.079189 12.380196 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070876 3.611973 1.516218 0.000000 15 C 4.720403 4.144174 2.695961 1.568029 0.000000 16 C 5.116108 5.057260 3.898163 2.589648 1.478376 17 C 5.834082 5.739302 4.984113 3.819860 2.449499 18 C 6.396787 5.871437 5.300929 4.368288 2.816579 19 C 5.874127 4.961416 4.502990 3.884631 2.437680 20 C 4.942283 3.921691 3.176061 2.672463 1.468741 21 C 5.500243 4.800074 2.594258 1.467357 1.580395 22 C 6.622993 6.176976 3.871095 2.617111 2.687368 23 C 8.502922 8.397721 6.064539 4.789384 4.902355 24 C 8.808751 8.382770 6.024633 4.833283 4.740767 25 C 10.211150 9.655181 7.301414 6.185113 5.972655 26 C 11.292214 10.882414 8.499433 7.339251 7.181337 27 C 12.584871 12.072707 9.697354 8.585147 8.354900 28 C 12.902892 12.175627 9.859334 8.844172 8.507549 29 C 11.977552 11.100240 8.855173 7.920854 7.522593 30 C 10.613627 9.797191 7.528513 6.552872 6.197462 31 C 14.299349 13.510937 11.215791 10.236606 9.862933 32 H 1.080589 3.137197 4.464567 4.892092 5.500270 33 H 3.150964 1.079889 2.879938 4.054626 4.431482 34 H 5.195458 5.483862 4.174849 2.766727 2.218490 35 H 7.452628 6.918503 6.345356 5.378026 3.813726 36 H 5.973167 4.902596 2.750847 2.174911 2.208851 37 H 9.268204 9.315228 7.001959 5.728534 5.882085 38 H 11.217593 11.003675 8.618645 7.404143 7.349998 39 H 13.432575 13.013948 10.621389 9.482135 9.287129 40 H 12.407868 11.373688 9.223820 8.393316 7.924206 41 H 9.942426 8.981342 6.797599 5.919205 5.502496 42 H 4.148715 2.668301 1.085132 2.174787 2.907819 43 H 3.892976 3.180757 1.092709 2.117049 3.557992 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638988 3.743037 4.083672 3.662321 2.647691 22 C 3.118496 4.179497 4.711678 4.634069 3.879969 23 C 4.785097 5.670688 6.420046 6.697616 6.157698 24 C 4.861917 5.630207 6.080707 6.236821 5.774336 25 C 6.107117 6.701628 6.966597 7.141363 6.828153 26 C 7.154790 7.721341 8.096267 8.395779 8.118055 27 C 8.359757 8.825035 9.067441 9.361517 9.174367 28 C 8.657884 9.038280 9.058799 9.245209 9.130339 29 C 7.822359 8.191424 8.070529 8.128095 8.011215 30 C 6.520980 6.991114 6.966725 7.000740 6.782238 31 C 10.017342 10.326039 10.263232 10.451462 10.405896 32 H 5.663513 6.312465 7.000427 6.629550 5.798391 33 H 5.513526 6.102874 5.985973 4.898886 3.914071 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477831 4.397213 4.403813 3.725950 2.718603 37 H 5.620951 6.456384 7.292879 7.671618 7.171154 38 H 7.189873 7.817008 8.373431 8.753944 8.426103 39 H 9.206834 9.664295 9.977412 10.338822 10.161104 40 H 8.326446 8.617431 8.319894 8.282377 8.231900 41 H 5.995465 6.455018 6.287731 6.172165 5.937146 42 H 4.304685 5.236434 5.258283 4.251748 2.951548 43 H 4.680523 5.870300 6.284343 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365238 0.000000 25 C 4.864294 3.588323 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484442 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331454 7.342471 9.050901 9.478804 10.911654 33 H 5.010647 6.458455 8.786976 8.609232 9.786006 34 H 2.952325 3.073053 4.321929 4.696863 6.031543 35 H 4.930409 5.374491 6.848301 6.425986 7.132679 36 H 1.084756 2.125581 4.475312 3.907887 4.939804 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932082 6.144225 5.894670 4.629254 3.402385 41 H 4.457908 3.726152 4.039144 2.673909 2.143539 42 H 2.759942 4.148497 6.475201 6.207038 7.351454 43 H 3.058118 4.073788 6.035793 6.087854 7.361723 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452467 1.433680 2.452534 3.717609 32 H 11.926117 13.247651 13.643669 12.776288 11.401872 33 H 11.074097 12.194445 12.175031 11.023322 9.775575 34 H 6.936863 8.213829 8.682442 7.986597 6.666474 35 H 8.197728 9.056128 8.980370 8.024264 7.046443 36 H 6.270709 7.329768 7.304842 6.205653 4.916493 37 H 2.911656 4.247230 5.289109 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631940 9.740298 9.747657 8.640848 7.374813 43 H 8.487825 9.693711 9.917537 8.980681 7.666778 31 32 33 34 35 31 C 0.000000 32 H 15.054336 0.000000 33 H 13.461823 4.166409 0.000000 34 H 10.072722 5.610046 6.085711 0.000000 35 H 10.099145 8.022405 6.978584 4.187792 0.000000 36 H 8.618914 6.900814 4.882186 3.961368 5.185155 37 H 6.628382 9.737050 9.759606 5.032181 7.665980 38 H 4.579107 11.772856 11.295690 6.812328 8.525581 39 H 2.673611 14.052485 13.176712 8.981302 9.941037 40 H 2.673770 13.255140 11.196354 8.609899 8.218155 41 H 4.593537 10.782892 8.885339 6.287572 6.417331 42 H 11.050199 5.198669 2.576495 4.789663 6.249068 43 H 11.272993 4.796781 3.545914 4.768875 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634065 2.243045 0.000000 39 H 8.333341 4.693583 2.450806 0.000000 40 H 6.514258 6.336645 4.950920 4.297965 0.000000 41 H 4.097787 4.789958 4.289936 4.949507 2.475359 42 H 2.495239 7.476682 8.882280 10.717220 8.887359 43 H 3.194528 6.906374 8.551562 10.578272 9.394901 41 42 43 41 H 0.000000 42 H 6.536337 0.000000 43 H 7.010448 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202193 0.0637652 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4153905957 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000001 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2868. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2342 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2868. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2476 2402. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001027 -0.000000061 -0.000000489 2 9 0.000000609 0.000001892 -0.000000433 3 9 0.000001136 -0.000000144 0.000000686 4 8 -0.000000499 -0.000000028 -0.000000207 5 1 -0.000000365 0.000000073 -0.000000200 6 7 0.000000926 -0.000000046 0.000000286 7 7 0.000000151 -0.000000002 -0.000000010 8 7 0.000000397 -0.000000341 0.000000187 9 7 -0.000000471 -0.000000277 0.000000022 10 7 -0.000000499 -0.000000920 -0.000000774 11 6 0.000000229 -0.000000160 0.000000338 12 6 0.000000928 -0.000000506 0.000000927 13 6 0.000000178 -0.000000671 0.000000419 14 6 -0.000000123 -0.000000151 -0.000000012 15 6 0.000000737 0.000000366 -0.000000044 16 6 0.000000238 0.000000930 -0.000000192 17 6 0.000000699 0.000001329 -0.000000247 18 6 0.000001431 0.000001306 0.000000163 19 6 0.000001587 0.000000547 0.000000439 20 6 0.000001134 0.000000601 0.000000275 21 6 0.000000300 -0.000000333 0.000000395 22 6 -0.000000366 -0.000000051 -0.000000059 23 6 -0.000001052 0.000000179 -0.000000567 24 6 -0.000000714 -0.000000105 -0.000000320 25 6 -0.000000721 -0.000000192 -0.000000237 26 6 -0.000001057 -0.000000066 -0.000000649 27 6 -0.000001157 -0.000000329 -0.000000499 28 6 -0.000000707 -0.000000591 -0.000000299 29 6 -0.000000169 -0.000000363 -0.000000043 30 6 -0.000000296 -0.000000629 -0.000000040 31 6 -0.000000887 0.000000059 0.000000922 32 1 0.000000222 0.000000341 -0.000000102 33 1 0.000001225 -0.000000634 0.000000820 34 1 -0.000000090 0.000000855 -0.000000456 35 1 0.000001505 0.000001635 0.000000176 36 1 0.000000410 -0.000000520 0.000000395 37 1 -0.000001544 0.000000147 -0.000000827 38 1 -0.000001525 -0.000000007 -0.000000714 39 1 -0.000001505 -0.000000154 -0.000000609 40 1 0.000000101 -0.000000618 0.000000351 41 1 0.000000083 -0.000000463 0.000000251 42 1 0.000000605 -0.000000863 0.000000635 43 1 -0.000000059 -0.000001035 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001892 RMS 0.000000666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000788 RMS 0.000000097 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 80 99 108 176 DE= -1.77D-11 DEPred=-1.34D-11 R= 1.32D+00 Trust test= 1.32D+00 RLast= 9.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00065 0.00275 0.00447 0.00647 0.01021 Eigenvalues --- 0.01203 0.01511 0.01554 0.01636 0.01832 Eigenvalues --- 0.01876 0.01971 0.02027 0.02072 0.02114 Eigenvalues --- 0.02133 0.02170 0.02180 0.02187 0.02218 Eigenvalues --- 0.02227 0.02235 0.02276 0.02327 0.02447 Eigenvalues --- 0.02495 0.02547 0.02588 0.02656 0.02855 Eigenvalues --- 0.03428 0.03935 0.04220 0.05388 0.05651 Eigenvalues --- 0.05816 0.05970 0.06609 0.06724 0.07553 Eigenvalues --- 0.07748 0.08688 0.09193 0.10436 0.12663 Eigenvalues --- 0.13304 0.14665 0.15677 0.15895 0.15961 Eigenvalues --- 0.15997 0.16007 0.16023 0.16057 0.16122 Eigenvalues --- 0.16701 0.17824 0.20001 0.20676 0.21511 Eigenvalues --- 0.22025 0.22520 0.22913 0.23163 0.24011 Eigenvalues --- 0.24135 0.24356 0.24525 0.24679 0.24995 Eigenvalues --- 0.25247 0.25898 0.26309 0.27563 0.28542 Eigenvalues --- 0.29503 0.29822 0.31056 0.31935 0.32461 Eigenvalues --- 0.33172 0.33960 0.34471 0.35052 0.35160 Eigenvalues --- 0.35343 0.35380 0.35428 0.35480 0.35544 Eigenvalues --- 0.35614 0.35696 0.35859 0.35990 0.36026 Eigenvalues --- 0.36155 0.36224 0.36742 0.40886 0.42369 Eigenvalues --- 0.42757 0.44138 0.44620 0.46049 0.46601 Eigenvalues --- 0.46901 0.48151 0.48392 0.49351 0.49949 Eigenvalues --- 0.51305 0.51618 0.52495 0.52836 0.53950 Eigenvalues --- 0.55132 0.56496 0.57289 0.59428 0.60766 Eigenvalues --- 0.64956 0.67697 1.40872 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-1.49121057D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.07912 0.92088 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002075 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 -0.00000 0.00000 3.29530 R2 3.24082 -0.00000 -0.00000 0.00000 -0.00000 3.24082 R3 2.54103 0.00000 0.00000 -0.00000 0.00000 2.54103 R4 2.55793 -0.00000 -0.00000 0.00000 -0.00000 2.55793 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 0.00000 0.00000 -0.00000 0.00000 2.60609 R7 2.55824 0.00000 0.00000 -0.00000 0.00000 2.55824 R8 2.49690 0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 -0.00000 0.00000 -0.00000 2.53143 R12 2.74701 0.00000 0.00000 -0.00000 0.00000 2.74701 R13 2.45495 0.00000 -0.00000 0.00000 -0.00000 2.45495 R14 2.60339 -0.00000 -0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 -0.00000 -0.00000 0.00000 -0.00000 2.18741 R16 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 -0.00000 0.00000 -0.00000 0.00000 2.05060 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96315 0.00000 -0.00000 0.00000 -0.00000 2.96314 R22 2.77290 0.00000 0.00000 -0.00000 0.00000 2.77290 R23 2.79373 0.00000 0.00000 -0.00000 0.00000 2.79373 R24 2.77552 0.00000 0.00000 -0.00000 0.00000 2.77552 R25 2.98651 0.00000 0.00000 -0.00000 0.00000 2.98652 R26 2.54025 0.00000 -0.00000 0.00000 -0.00000 2.54025 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 0.00000 0.00000 -0.00000 0.00000 2.73277 R29 2.54930 -0.00000 -0.00000 0.00000 -0.00000 2.54930 R30 2.05727 0.00000 -0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 -0.00000 -0.00000 0.00000 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2.12018 A59 2.08866 0.00000 0.00000 -0.00000 0.00000 2.08866 A60 2.07434 0.00000 -0.00000 0.00000 -0.00000 2.07434 A61 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A62 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.07288 -0.00000 -0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 -0.00000 0.00000 -0.00000 0.00000 2.09030 A65 2.09876 0.00000 -0.00000 0.00000 -0.00000 2.09876 A66 2.09413 -0.00000 0.00000 -0.00000 0.00000 2.09413 A67 2.09400 -0.00000 -0.00000 -0.00000 -0.00000 2.09400 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09528 0.00000 -0.00000 0.00000 -0.00000 2.09528 A70 2.09017 -0.00000 0.00000 -0.00000 0.00000 2.09017 A71 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A72 2.09932 0.00000 -0.00000 0.00000 -0.00000 2.09932 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 0.00000 0.00000 -0.00000 0.00000 2.07645 A75 2.09790 -0.00000 -0.00000 -0.00000 -0.00000 2.09790 A76 3.14156 -0.00000 -0.00000 0.00000 -0.00000 3.14156 A77 3.14184 -0.00000 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-0.00026 D110 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.889770D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733293 5.276094 7.319218 2 9 0 -1.124131 7.878329 3.771887 3 9 0 3.834261 9.718497 3.961286 4 8 0 3.139166 5.677378 4.877609 5 1 0 3.376270 5.429699 3.957909 6 7 0 5.318342 7.406723 0.969470 7 7 0 4.494888 6.002086 2.518919 8 7 0 4.996969 7.113132 3.110056 9 7 0 2.017037 7.547515 8.471826 10 7 0 -0.448409 9.374302 15.437579 11 6 0 4.707944 6.228372 1.237015 12 6 0 5.478132 7.936515 2.169319 13 6 0 4.934109 7.260004 4.554906 14 6 0 3.530506 6.987229 5.059294 15 6 0 2.380864 8.044488 4.920585 16 6 0 1.044658 7.520231 4.566599 17 6 0 0.090947 8.347768 4.105510 18 6 0 0.283554 9.778287 4.193712 19 6 0 1.559019 10.217548 4.182575 20 6 0 2.589644 9.395839 4.384429 21 6 0 3.039730 7.615067 6.291404 22 6 0 2.290642 6.927837 7.363308 23 6 0 1.090254 5.482044 8.895670 24 6 0 1.333315 6.743634 9.357391 25 6 0 0.942632 7.293542 10.668636 26 6 0 0.246538 6.522478 11.606368 27 6 0 -0.113355 7.052194 12.832506 28 6 0 0.220973 8.374236 13.142772 29 6 0 0.916080 9.154790 12.215160 30 6 0 1.270845 8.614314 10.991130 31 6 0 -0.149487 8.927617 14.412404 32 1 0 4.412981 5.519301 0.476826 33 1 0 5.925049 8.892355 2.399096 34 1 0 0.837727 6.466665 4.694977 35 1 0 -0.579297 10.398533 4.430272 36 1 0 3.646816 8.420222 6.691239 37 1 0 0.580745 4.667175 9.387383 38 1 0 -0.020409 5.496248 11.383004 39 1 0 -0.652396 6.446773 13.551769 40 1 0 1.175025 10.179348 12.455907 41 1 0 1.809215 9.212559 10.267181 42 1 0 5.278858 8.256575 4.810848 43 1 0 5.595454 6.522453 5.016048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245957 0.000000 3 F 5.951867 5.292235 0.000000 4 O 2.845868 4.923669 4.201600 0.000000 5 H 3.744512 5.126793 4.313184 0.981536 0.000000 6 N 7.596806 7.041407 4.061743 4.797186 4.075663 7 N 5.585369 6.055047 4.040861 2.739861 1.910399 8 N 5.634122 6.204144 2.977315 2.938888 2.485853 9 N 2.562883 5.662668 5.325452 4.204162 5.167989 10 N 9.352161 11.780617 12.254185 11.749507 12.726779 11 C 6.837294 6.569706 4.512864 4.002323 3.132810 12 C 6.900951 6.794225 3.014783 4.231938 3.728405 13 C 4.671461 6.139847 2.757940 2.414676 2.476547 14 C 3.356370 4.910919 2.959343 1.379081 1.913828 15 C 3.719785 3.692169 2.415559 2.485976 2.958834 16 C 3.617635 2.337403 3.602869 2.807097 3.190179 17 C 4.739241 1.344653 3.988997 4.125380 4.396620 18 C 5.669240 2.401948 3.558809 5.043777 5.341415 19 C 5.855499 3.583281 2.339818 4.857270 5.126048 20 C 5.130168 4.058346 1.353599 3.791062 4.065829 21 C 2.869491 4.873911 3.238077 2.400695 3.214699 22 C 1.743800 5.046030 4.663078 2.909009 3.875532 23 C 1.714968 6.074442 7.058701 4.514533 5.441516 24 C 2.543188 6.206806 6.650000 4.946357 5.920684 25 C 3.989215 7.223478 7.696133 6.400994 7.377693 26 C 4.705695 8.068219 9.029594 7.372766 8.335965 27 C 6.079555 9.154179 10.069329 8.703413 9.673078 28 C 6.767523 9.479911 9.958041 9.170703 10.148296 29 C 6.299394 8.779560 8.772684 8.418679 9.386748 30 C 4.984026 7.641666 7.563665 7.035009 8.002549 31 C 8.197059 10.736459 11.212565 10.596774 11.574233 32 H 7.352429 6.861636 5.487224 4.584156 3.633282 33 H 7.406468 7.252843 2.737579 4.923438 4.573418 34 H 3.017639 2.587233 4.482402 2.439868 2.839502 35 H 6.319293 2.661155 4.490200 6.026308 6.368591 36 H 3.733828 5.619449 3.028745 3.327183 4.060482 37 H 2.444679 6.689687 8.095910 5.282432 6.154315 38 H 4.431512 8.051187 9.368445 7.234355 8.165409 39 H 6.775448 9.895352 11.082041 9.497840 10.454987 40 H 7.123141 9.273242 8.913053 9.030846 9.981013 41 H 4.918537 7.250761 6.642371 6.581318 7.521476 42 H 5.267468 6.497752 2.223922 3.351864 3.512631 43 H 4.666293 6.967006 3.798555 2.601282 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197791 6.630626 6.149574 0.000000 10 N 15.698820 14.237269 13.665023 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431814 12 C 1.321305 2.197955 1.339576 7.200840 14.602666 13 C 3.608948 2.433211 1.453655 4.892263 12.323731 14 C 4.483190 2.890337 2.442518 3.774902 11.368319 15 C 4.964557 3.795853 3.315032 3.604257 10.971799 16 C 5.587181 4.289737 4.231785 4.024557 11.128569 17 C 6.168142 5.235857 5.155997 4.838899 11.391245 18 C 6.431885 5.899150 5.522104 5.126750 11.274907 19 C 5.688346 5.399741 4.754702 5.073118 11.463680 20 C 4.802532 4.315975 3.553869 4.522278 11.463087 21 C 5.792966 4.353256 3.768779 2.409296 9.945579 22 C 7.090659 5.402205 5.044669 1.299105 8.870257 23 C 9.187261 7.247409 7.169114 2.303202 7.766191 24 C 9.310067 7.570347 7.251764 1.377653 6.860295 25 C 10.641121 8.983555 8.579179 2.458622 5.385850 26 C 11.817304 10.044950 9.752065 3.743090 4.826389 27 C 13.052227 11.344986 10.983859 4.878467 3.505832 28 C 13.232858 11.694430 11.182840 5.072184 2.591206 29 C 12.202507 10.805763 10.184544 4.219951 3.506280 30 C 10.875393 9.433799 8.845839 2.835799 4.827456 31 C 14.591873 13.099006 12.550755 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589192 16.196243 33 H 2.149191 3.226975 2.128950 7.345693 14.520857 34 H 5.902459 4.280876 4.497687 4.101658 11.203214 35 H 7.463928 6.980643 6.605420 5.586001 11.055632 36 H 6.046471 4.896413 4.044288 2.566766 9.704618 37 H 10.040478 8.017375 8.055468 3.346273 7.734409 38 H 11.857228 9.960713 9.809692 4.102906 5.626906 39 H 13.960138 12.182614 11.890699 5.843229 3.488311 40 H 12.521691 11.278951 10.552434 4.848549 3.489127 41 H 10.100615 8.806563 8.111338 2.457409 5.644116 42 H 3.934462 3.309119 2.068724 4.954291 12.123461 43 H 4.151327 2.778072 2.083241 5.079195 12.380212 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070877 3.611973 1.516218 0.000000 15 C 4.720409 4.144176 2.695959 1.568028 0.000000 16 C 5.116121 5.057266 3.898164 2.589648 1.478376 17 C 5.834104 5.739315 4.984116 3.819861 2.449499 18 C 6.396811 5.871451 5.300931 4.368287 2.816578 19 C 5.874145 4.961427 4.502991 3.884630 2.437679 20 C 4.942292 3.921696 3.176061 2.672464 1.468741 21 C 5.500246 4.800075 2.594257 1.467357 1.580396 22 C 6.622995 6.176977 3.871095 2.617111 2.687367 23 C 8.502923 8.397721 6.064537 4.789384 4.902356 24 C 8.808753 8.382772 6.024635 4.833283 4.740763 25 C 10.211152 9.655183 7.301418 6.185114 5.972648 26 C 11.292215 10.882416 8.499434 7.339252 7.181334 27 C 12.584873 12.072710 9.697357 8.585148 8.354895 28 C 12.902895 12.175631 9.859341 8.844174 8.507539 29 C 11.977555 11.100245 8.855183 7.920856 7.522579 30 C 10.613630 9.797195 7.528522 6.552874 6.197448 31 C 14.299352 13.510941 11.215800 10.236607 9.862922 32 H 1.080589 3.137197 4.464567 4.892095 5.500278 33 H 3.150964 1.079889 2.879938 4.054626 4.431481 34 H 5.195466 5.483865 4.174848 2.766726 2.218490 35 H 7.452654 6.918518 6.345356 5.378024 3.813724 36 H 5.973170 4.902596 2.750845 2.174911 2.208852 37 H 9.268204 9.315226 7.001956 5.728534 5.882088 38 H 11.217595 11.003675 8.618643 7.404143 7.350000 39 H 13.432577 13.013950 10.621390 9.482136 9.287126 40 H 12.407871 11.373695 9.223833 8.393319 7.924188 41 H 9.942429 8.981348 6.797611 5.919208 5.502478 42 H 4.148715 2.668300 1.085132 2.174787 2.907815 43 H 3.892975 3.180756 1.092709 2.117050 3.557990 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411875 1.446119 0.000000 19 C 2.772645 2.378497 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638987 3.743034 4.083667 3.662318 2.647693 22 C 3.118490 4.179487 4.711667 4.634062 3.879968 23 C 4.785096 5.670681 6.420037 6.697612 6.157699 24 C 4.861904 5.630185 6.080682 6.236806 5.774332 25 C 6.107098 6.701595 6.966561 7.141339 6.828144 26 C 7.154778 7.721319 8.096241 8.395764 8.118051 27 C 8.359741 8.825005 9.067407 9.361496 9.174360 28 C 8.657859 9.038236 9.058749 9.245177 9.130326 29 C 7.822327 8.191370 8.070468 8.128053 8.011197 30 C 6.520949 6.991064 6.966668 7.000702 6.782221 31 C 10.017315 10.325992 10.263178 10.451427 10.405882 32 H 5.663529 6.312492 7.000456 6.629570 5.798402 33 H 5.513529 6.102882 5.985982 4.898893 3.914073 34 H 1.081343 2.108009 3.394880 3.853821 3.427202 35 H 3.307634 2.181819 1.088659 2.160209 3.324107 36 H 3.477830 4.397210 4.403807 3.725946 2.718605 37 H 5.620952 6.456381 7.292873 7.671616 7.171157 38 H 7.189871 7.817000 8.373420 8.753939 8.426105 39 H 9.206823 9.664272 9.977385 10.338805 10.161100 40 H 8.326408 8.617368 8.319821 8.282327 8.231877 41 H 5.995427 6.454959 6.287663 6.172117 5.937123 42 H 4.304684 5.236434 5.258281 4.251746 2.951546 43 H 4.680525 5.870303 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365237 0.000000 25 C 4.864294 3.588323 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975517 4.405987 3.776835 2.419854 28 C 7.447347 6.306965 5.211362 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120047 4.128594 3.772887 2.484441 1.398630 31 C 8.822956 7.722896 6.621426 5.702775 4.228325 32 H 6.331459 7.342474 9.050903 9.478806 10.911656 33 H 5.010647 6.458455 8.786975 8.609233 9.786009 34 H 2.952325 3.073049 4.321930 4.696853 6.031528 35 H 4.930400 5.374475 6.848288 6.425953 7.132630 36 H 1.084756 2.125582 4.475312 3.907890 4.939808 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064266 4.650159 3.401998 40 H 6.932082 6.144225 5.894670 4.629254 3.402385 41 H 4.457909 3.726152 4.039144 2.673909 2.143539 42 H 2.759941 4.148497 6.475199 6.207041 7.351460 43 H 3.058115 4.073788 6.035789 6.087858 7.361731 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384276 0.000000 31 C 3.716904 2.452468 1.433680 2.452534 3.717610 32 H 11.926119 13.247653 13.643671 12.776290 11.401873 33 H 11.074098 12.194448 12.175036 11.023328 9.775580 34 H 6.936854 8.213817 8.682422 7.986571 6.666448 35 H 8.197692 9.056082 8.980304 8.024184 7.046369 36 H 6.270711 7.329771 7.304847 6.205660 4.916501 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631942 9.740302 9.747666 8.640859 7.374824 43 H 8.487828 9.693717 9.917550 8.980699 7.666794 31 32 33 34 35 31 C 0.000000 32 H 15.054338 0.000000 33 H 13.461828 4.166409 0.000000 34 H 10.072700 5.610057 6.085711 0.000000 35 H 10.099074 8.022437 6.978593 4.187793 0.000000 36 H 8.618919 6.900817 4.882186 3.961367 5.185144 37 H 6.628383 9.737051 9.759605 5.032184 7.665971 38 H 4.579107 11.772858 11.295690 6.812328 8.525563 39 H 2.673611 14.052487 13.176713 8.981294 9.940999 40 H 2.673770 13.255142 11.196362 8.609868 8.218059 41 H 4.593538 10.782894 8.885346 6.287542 6.417244 42 H 11.050209 5.198669 2.576495 4.789661 6.249064 43 H 11.273007 4.796780 3.545914 4.768876 7.314006 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634066 2.243046 0.000000 39 H 8.333343 4.693583 2.450805 0.000000 40 H 6.514267 6.336645 4.950920 4.297965 0.000000 41 H 4.097797 4.789959 4.289936 4.949507 2.475359 42 H 2.495237 7.476679 8.882278 10.717222 8.887374 43 H 3.194524 6.906369 8.551558 10.578275 9.394923 41 42 43 41 H 0.000000 42 H 6.536352 0.000000 43 H 7.010469 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202197 0.0637653 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4156200542 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000001 0.000003 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2229 187. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2292 1461. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000998 0.000000158 -0.000000530 2 9 0.000000542 0.000001903 -0.000000506 3 9 0.000001430 -0.000000065 0.000000648 4 8 -0.000000449 -0.000000028 -0.000000160 5 1 -0.000000391 0.000000087 -0.000000257 6 7 0.000000875 -0.000000149 0.000000598 7 7 0.000000004 -0.000000198 0.000000074 8 7 0.000000445 -0.000000389 0.000000351 9 7 -0.000000183 -0.000000260 -0.000000055 10 7 -0.000000653 -0.000000533 0.000000019 11 6 0.000000413 0.000000138 0.000000111 12 6 0.000000900 -0.000000385 0.000000449 13 6 0.000000296 -0.000000677 0.000000395 14 6 0.000000055 -0.000000183 0.000000143 15 6 0.000000300 0.000000222 0.000000130 16 6 0.000000404 0.000000891 -0.000000166 17 6 0.000000931 0.000001307 -0.000000128 18 6 0.000001231 0.000001248 0.000000100 19 6 0.000001480 0.000000910 0.000000352 20 6 0.000001123 0.000000155 0.000000515 21 6 0.000000051 -0.000000218 0.000000145 22 6 -0.000000321 -0.000000136 -0.000000143 23 6 -0.000001208 0.000000020 -0.000000578 24 6 -0.000000730 -0.000000123 -0.000000278 25 6 -0.000000736 -0.000000232 -0.000000233 26 6 -0.000001203 -0.000000117 -0.000000493 27 6 -0.000001178 -0.000000268 -0.000000499 28 6 -0.000000655 -0.000000410 -0.000000198 29 6 -0.000000185 -0.000000508 0.000000067 30 6 -0.000000235 -0.000000388 0.000000073 31 6 -0.000000673 -0.000000536 -0.000000173 32 1 0.000000197 0.000000314 -0.000000016 33 1 0.000001248 -0.000000674 0.000000855 34 1 -0.000000082 0.000001046 -0.000000425 35 1 0.000001516 0.000001583 0.000000064 36 1 0.000000365 -0.000000560 0.000000383 37 1 -0.000001582 0.000000163 -0.000000805 38 1 -0.000001565 0.000000035 -0.000000749 39 1 -0.000001526 -0.000000130 -0.000000665 40 1 0.000000161 -0.000000660 0.000000346 41 1 0.000000111 -0.000000502 0.000000263 42 1 0.000000607 -0.000000841 0.000000628 43 1 -0.000000134 -0.000001011 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001903 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000036 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 108 177 DE= -2.86D-11 DEPred=-2.89D-11 R= 9.91D-01 Trust test= 9.91D-01 RLast= 5.97D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00133 0.00276 0.00410 0.00543 0.01003 Eigenvalues --- 0.01202 0.01519 0.01558 0.01632 0.01832 Eigenvalues --- 0.01874 0.01972 0.02026 0.02072 0.02114 Eigenvalues --- 0.02134 0.02170 0.02179 0.02188 0.02218 Eigenvalues --- 0.02227 0.02235 0.02273 0.02323 0.02446 Eigenvalues --- 0.02495 0.02547 0.02588 0.02656 0.02846 Eigenvalues --- 0.03453 0.03928 0.04265 0.05355 0.05651 Eigenvalues --- 0.05822 0.05970 0.06607 0.06725 0.07558 Eigenvalues --- 0.07762 0.08682 0.09192 0.10440 0.12639 Eigenvalues --- 0.13306 0.14646 0.15657 0.15895 0.15960 Eigenvalues --- 0.15997 0.16007 0.16023 0.16055 0.16119 Eigenvalues --- 0.16699 0.17824 0.19974 0.20548 0.21501 Eigenvalues --- 0.22026 0.22504 0.22913 0.23164 0.24009 Eigenvalues --- 0.24134 0.24350 0.24515 0.24678 0.24995 Eigenvalues --- 0.25241 0.25899 0.26290 0.27603 0.28525 Eigenvalues --- 0.29507 0.29818 0.31040 0.31926 0.32442 Eigenvalues --- 0.33170 0.33960 0.34472 0.35052 0.35161 Eigenvalues --- 0.35344 0.35382 0.35428 0.35480 0.35545 Eigenvalues --- 0.35614 0.35692 0.35861 0.35992 0.36026 Eigenvalues --- 0.36128 0.36211 0.36736 0.40884 0.42368 Eigenvalues --- 0.42757 0.44150 0.44594 0.46049 0.46603 Eigenvalues --- 0.46901 0.48151 0.48395 0.49350 0.49960 Eigenvalues --- 0.51248 0.51610 0.52466 0.52839 0.53938 Eigenvalues --- 0.55128 0.56518 0.57225 0.59380 0.60717 Eigenvalues --- 0.64962 0.67692 1.40376 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-2.36241055D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.84086 0.15914 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001074 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 -0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 0.00000 -0.00000 0.00000 0.00000 2.54103 R4 2.55793 0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 0.00000 -0.00000 0.00000 0.00000 2.60609 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 -0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45495 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-0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 -0.00000 0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 0.00000 0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-5.482846D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733276 5.276100 7.319214 2 9 0 -1.124127 7.878318 3.771861 3 9 0 3.834260 9.718498 3.961292 4 8 0 3.139166 5.677379 4.877613 5 1 0 3.376270 5.429700 3.957913 6 7 0 5.318349 7.406726 0.969477 7 7 0 4.494890 6.002089 2.518923 8 7 0 4.996970 7.113135 3.110062 9 7 0 2.017034 7.547517 8.471827 10 7 0 -0.448388 9.374295 15.437592 11 6 0 4.707949 6.228376 1.237020 12 6 0 5.478137 7.936517 2.169326 13 6 0 4.934108 7.260007 4.554912 14 6 0 3.530503 6.987231 5.059297 15 6 0 2.380860 8.044488 4.920582 16 6 0 1.044657 7.520227 4.566590 17 6 0 0.090947 8.347761 4.105491 18 6 0 0.283551 9.778280 4.193689 19 6 0 1.559015 10.217544 4.182559 20 6 0 2.589640 9.395838 4.384424 21 6 0 3.039722 7.615071 6.291403 22 6 0 2.290634 6.927841 7.363307 23 6 0 1.090240 5.482050 8.895667 24 6 0 1.333309 6.743637 9.357391 25 6 0 0.942632 7.293543 10.668638 26 6 0 0.246537 6.522479 11.606370 27 6 0 -0.113350 7.052193 12.832511 28 6 0 0.220983 8.374232 13.142779 29 6 0 0.916091 9.154787 12.215168 30 6 0 1.270850 8.614313 10.991136 31 6 0 -0.149472 8.927612 14.412415 32 1 0 4.412986 5.519304 0.476831 33 1 0 5.925054 8.892356 2.399104 34 1 0 0.837726 6.466662 4.694971 35 1 0 -0.579304 10.398525 4.430238 36 1 0 3.646806 8.420227 6.691239 37 1 0 0.580727 4.667182 9.387378 38 1 0 -0.020414 5.496251 11.383005 39 1 0 -0.652392 6.446772 13.551774 40 1 0 1.175040 10.179343 12.455917 41 1 0 1.809220 9.212558 10.267186 42 1 0 5.278855 8.256578 4.810855 43 1 0 5.595452 6.522456 5.016055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245950 0.000000 3 F 5.951863 5.292236 0.000000 4 O 2.845868 4.923666 4.201600 0.000000 5 H 3.744512 5.126785 4.313184 0.981536 0.000000 6 N 7.596806 7.041396 4.061744 4.797187 4.075665 7 N 5.585370 6.055034 4.040860 2.739862 1.910400 8 N 5.634124 6.204137 2.977315 2.938889 2.485854 9 N 2.562883 5.662685 5.325449 4.204161 5.167988 10 N 9.352161 11.780655 12.254184 11.749505 12.726778 11 C 6.837294 6.569691 4.512864 4.002324 3.132811 12 C 6.900953 6.794218 3.014785 4.231939 3.728407 13 C 4.671464 6.139844 2.757939 2.414676 2.476548 14 C 3.356370 4.910918 2.959341 1.379081 1.913828 15 C 3.719781 3.692168 2.415558 2.485976 2.958832 16 C 3.617628 2.337403 3.602869 2.807096 3.190174 17 C 4.739236 1.344653 3.988998 4.125379 4.396613 18 C 5.669236 2.401948 3.558809 5.043776 5.341409 19 C 5.855496 3.583282 2.339818 4.857271 5.126045 20 C 5.130164 4.058346 1.353599 3.791061 4.065826 21 C 2.869491 4.873913 3.238073 2.400695 3.214699 22 C 1.743800 5.046036 4.663074 2.909009 3.875531 23 C 1.714968 6.074447 7.058697 4.514533 5.441516 24 C 2.543188 6.206822 6.649996 4.946356 5.920683 25 C 3.989215 7.223503 7.696131 6.400994 7.377692 26 C 4.705695 8.068243 9.029592 7.372765 8.335964 27 C 6.079554 9.154208 10.069327 8.703411 9.673077 28 C 6.767523 9.479945 9.958039 9.170702 10.148295 29 C 6.299394 8.779595 8.772683 8.418678 9.386747 30 C 4.984026 7.641697 7.563663 7.035008 8.002548 31 C 8.197059 10.736496 11.212564 10.596773 11.574233 32 H 7.352428 6.861618 5.487223 4.584157 3.633282 33 H 7.406469 7.252841 2.737583 4.923439 4.573420 34 H 3.017631 2.587233 4.482404 2.439867 2.839498 35 H 6.319291 2.661154 4.490200 6.026308 6.368586 36 H 3.733829 5.619451 3.028739 3.327183 4.060482 37 H 2.444679 6.689690 8.095906 5.282432 6.154315 38 H 4.431511 8.051207 9.368442 7.234354 8.165408 39 H 6.775448 9.895380 11.082039 9.497839 10.454986 40 H 7.123141 9.273279 8.913052 9.030845 9.981012 41 H 4.918537 7.250791 6.642369 6.581318 7.521475 42 H 5.267471 6.497752 2.223920 3.351864 3.512631 43 H 4.666299 6.967003 3.798554 2.601280 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197790 6.630625 6.149572 0.000000 10 N 15.698819 14.237267 13.665020 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830938 15.431813 12 C 1.321305 2.197955 1.339576 7.200839 14.602664 13 C 3.608948 2.433211 1.453655 4.892260 12.323725 14 C 4.483190 2.890336 2.442518 3.774901 11.368319 15 C 4.964555 3.795850 3.315031 3.604261 10.971806 16 C 5.587177 4.289730 4.231782 4.024567 11.128586 17 C 6.168132 5.235846 5.155991 4.838915 11.391276 18 C 6.431874 5.899138 5.522098 5.126767 11.274941 19 C 5.688338 5.399732 4.754697 5.073130 11.463704 20 C 4.802528 4.315970 3.553866 4.522282 11.463097 21 C 5.792965 4.353255 3.768779 2.409295 9.945579 22 C 7.090659 5.402204 5.044669 1.299105 8.870257 23 C 9.187261 7.247410 7.169115 2.303202 7.766191 24 C 9.310066 7.570346 7.251763 1.377653 6.860295 25 C 10.641120 8.983554 8.579177 2.458622 5.385850 26 C 11.817303 10.044949 9.752064 3.743090 4.826389 27 C 13.052227 11.344985 10.983857 4.878467 3.505832 28 C 13.232857 11.694428 11.182837 5.072184 2.591206 29 C 12.202506 10.805761 10.184541 4.219951 3.506281 30 C 10.875392 9.433797 8.845837 2.835799 4.827456 31 C 14.591872 13.099004 12.550752 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589191 16.196243 33 H 2.149191 3.226975 2.128950 7.345692 14.520854 34 H 5.902457 4.280871 4.497685 4.101666 11.203229 35 H 7.463916 6.980631 6.605413 5.586024 11.055678 36 H 6.046470 4.896412 4.044287 2.566764 9.704615 37 H 10.040479 8.017376 8.055469 3.346273 7.734409 38 H 11.857228 9.960712 9.809691 4.102906 5.626906 39 H 13.960138 12.182612 11.890697 5.843229 3.488312 40 H 12.521690 11.278949 10.552431 4.848550 3.489127 41 H 10.100614 8.806561 8.111335 2.457410 5.644116 42 H 3.934462 3.309119 2.068724 4.954288 12.123455 43 H 4.151327 2.778073 2.083241 5.079192 12.380203 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070877 3.611974 1.516218 0.000000 15 C 4.720406 4.144176 2.695960 1.568029 0.000000 16 C 5.116114 5.057264 3.898163 2.589648 1.478376 17 C 5.834091 5.739309 4.984114 3.819860 2.449499 18 C 6.396797 5.871444 5.300930 4.368287 2.816578 19 C 5.874134 4.961422 4.502991 3.884631 2.437680 20 C 4.942287 3.921695 3.176061 2.672463 1.468741 21 C 5.500245 4.800075 2.594257 1.467357 1.580396 22 C 6.622994 6.176977 3.871095 2.617110 2.687368 23 C 8.502923 8.397721 6.064537 4.789384 4.902356 24 C 8.808753 8.382771 6.024633 4.833283 4.740765 25 C 10.211152 9.655182 7.301415 6.185113 5.972652 26 C 11.292215 10.882415 8.499431 7.339251 7.181338 27 C 12.584872 12.072708 9.697354 8.585147 8.354900 28 C 12.902894 12.175629 9.859336 8.844173 8.507546 29 C 11.977554 11.100243 8.855178 7.920855 7.522586 30 C 10.613629 9.797194 7.528518 6.552873 6.197455 31 C 14.299351 13.510939 11.215795 10.236607 9.862930 32 H 1.080589 3.137197 4.464567 4.892094 5.500274 33 H 3.150964 1.079889 2.879938 4.054627 4.431484 34 H 5.195462 5.483865 4.174848 2.766726 2.218490 35 H 7.452639 6.918511 6.345356 5.378025 3.813725 36 H 5.973168 4.902596 2.750845 2.174911 2.208852 37 H 9.268205 9.315227 7.001957 5.728534 5.882086 38 H 11.217595 11.003674 8.618641 7.404142 7.350003 39 H 13.432577 13.013949 10.621387 9.482135 9.287130 40 H 12.407870 11.373692 9.223828 8.393318 7.924196 41 H 9.942428 8.981346 6.797607 5.919207 5.502485 42 H 4.148715 2.668300 1.085132 2.174787 2.907817 43 H 3.892975 3.180755 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638988 3.743036 4.083670 3.662320 2.647692 22 C 3.118493 4.179492 4.711673 4.634066 3.879969 23 C 4.785097 5.670685 6.420042 6.697615 6.157699 24 C 4.861912 5.630198 6.080697 6.236815 5.774335 25 C 6.107109 6.701615 6.966583 7.141354 6.828150 26 C 7.154789 7.721338 8.096262 8.395778 8.118056 27 C 8.359754 8.825028 9.067433 9.361513 9.174367 28 C 8.657874 9.038263 9.058780 9.245198 9.130334 29 C 7.822343 8.191399 8.070501 8.128075 8.011206 30 C 6.520964 6.991089 6.966697 7.000722 6.782229 31 C 10.017332 10.326021 10.263212 10.451450 10.405891 32 H 5.663520 6.312477 7.000439 6.629558 5.798395 33 H 5.513530 6.102880 5.985980 4.898891 3.914074 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477831 4.397212 4.403811 3.725949 2.718604 37 H 5.620951 6.456383 7.292877 7.671617 7.171155 38 H 7.189879 7.817014 8.373436 8.753949 8.426108 39 H 9.206835 9.664294 9.977410 10.338822 10.161106 40 H 8.326426 8.617399 8.319857 8.282351 8.231888 41 H 5.995443 6.454984 6.287693 6.172138 5.937132 42 H 4.304685 5.236434 5.258283 4.251748 2.951547 43 H 4.680523 5.870302 6.284344 5.535452 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365238 0.000000 25 C 4.864294 3.588323 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023613 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447347 6.306965 5.211362 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120047 4.128594 3.772887 2.484441 1.398630 31 C 8.822956 7.722896 6.621426 5.702775 4.228325 32 H 6.331457 7.342473 9.050903 9.478806 10.911656 33 H 5.010648 6.458455 8.786976 8.609233 9.786007 34 H 2.952325 3.073051 4.321929 4.696859 6.031537 35 H 4.930406 5.374484 6.848296 6.425973 7.132660 36 H 1.084756 2.125581 4.475312 3.907889 4.939806 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932082 6.144225 5.894670 4.629254 3.402385 41 H 4.457909 3.726152 4.039145 2.673909 2.143539 42 H 2.759941 4.148497 6.475199 6.207039 7.351456 43 H 3.058116 4.073788 6.035791 6.087856 7.361726 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384276 0.000000 31 C 3.716904 2.452468 1.433680 2.452535 3.717610 32 H 11.926119 13.247653 13.643671 12.776289 11.401873 33 H 11.074097 12.194446 12.175034 11.023325 9.775578 34 H 6.936863 8.213827 8.682435 7.986584 6.666460 35 H 8.197720 9.056116 8.980345 8.024227 7.046407 36 H 6.270709 7.329769 7.304845 6.205657 4.916498 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631938 9.740298 9.747661 8.640854 7.374819 43 H 8.487823 9.693710 9.917542 8.980691 7.666788 31 32 33 34 35 31 C 0.000000 32 H 15.054338 0.000000 33 H 13.461826 4.166409 0.000000 34 H 10.072713 5.610051 6.085713 0.000000 35 H 10.099118 8.022418 6.978591 4.187793 0.000000 36 H 8.618917 6.900815 4.882186 3.961367 5.185151 37 H 6.628382 9.737052 9.759606 5.032183 7.665977 38 H 4.579107 11.772859 11.295689 6.812334 8.525586 39 H 2.673611 14.052487 13.176712 8.981303 9.941032 40 H 2.673770 13.255141 11.196359 8.609882 8.218107 41 H 4.593538 10.782893 8.885344 6.287554 6.417283 42 H 11.050203 5.198669 2.576495 4.789662 6.249067 43 H 11.272998 4.796780 3.545913 4.768875 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634064 2.243045 0.000000 39 H 8.333341 4.693583 2.450805 0.000000 40 H 6.514264 6.336645 4.950920 4.297965 0.000000 41 H 4.097793 4.789959 4.289936 4.949507 2.475359 42 H 2.495238 7.476680 8.882276 10.717218 8.887368 43 H 3.194526 6.906372 8.551555 10.578269 9.394914 41 42 43 41 H 0.000000 42 H 6.536346 0.000000 43 H 7.010462 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202195 0.0637653 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4154341818 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000006 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1031 316. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3050. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2242 2122. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000995 0.000000044 -0.000000481 2 9 0.000000637 0.000001933 -0.000000454 3 9 0.000001292 -0.000000124 0.000000668 4 8 -0.000000441 0.000000007 -0.000000234 5 1 -0.000000383 0.000000069 -0.000000205 6 7 0.000000883 -0.000000099 0.000000419 7 7 0.000000099 -0.000000070 0.000000069 8 7 0.000000430 -0.000000409 0.000000370 9 7 -0.000000327 -0.000000217 -0.000000015 10 7 -0.000000675 -0.000000560 -0.000000052 11 6 0.000000337 0.000000011 0.000000188 12 6 0.000000875 -0.000000454 0.000000643 13 6 0.000000236 -0.000000656 0.000000367 14 6 0.000000012 -0.000000219 0.000000062 15 6 0.000000609 0.000000336 0.000000102 16 6 0.000000323 0.000000907 -0.000000209 17 6 0.000000687 0.000001326 -0.000000203 18 6 0.000001331 0.000001332 0.000000128 19 6 0.000001534 0.000000690 0.000000440 20 6 0.000001109 0.000000367 0.000000358 21 6 0.000000147 -0.000000229 0.000000172 22 6 -0.000000344 -0.000000135 -0.000000090 23 6 -0.000001131 0.000000062 -0.000000580 24 6 -0.000000732 -0.000000147 -0.000000312 25 6 -0.000000711 -0.000000224 -0.000000260 26 6 -0.000001173 -0.000000127 -0.000000495 27 6 -0.000001142 -0.000000105 -0.000000419 28 6 -0.000000712 -0.000000393 -0.000000104 29 6 -0.000000285 -0.000000546 0.000000177 30 6 -0.000000250 -0.000000421 0.000000063 31 6 -0.000000597 -0.000000578 -0.000000298 32 1 0.000000201 0.000000325 -0.000000046 33 1 0.000001243 -0.000000646 0.000000850 34 1 -0.000000099 0.000000918 -0.000000433 35 1 0.000001522 0.000001571 0.000000124 36 1 0.000000377 -0.000000551 0.000000403 37 1 -0.000001560 0.000000166 -0.000000813 38 1 -0.000001548 0.000000013 -0.000000748 39 1 -0.000001510 -0.000000135 -0.000000682 40 1 0.000000139 -0.000000671 0.000000320 41 1 0.000000116 -0.000000492 0.000000240 42 1 0.000000601 -0.000000854 0.000000627 43 1 -0.000000125 -0.000001018 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001933 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000029 Search for a local minimum. Step number 178 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 108 178 DE= 2.41D-11 DEPred=-5.48D-12 R=-4.40D+00 Trust test=-4.40D+00 RLast= 3.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00111 0.00275 0.00437 0.00590 0.01013 Eigenvalues --- 0.01203 0.01515 0.01557 0.01632 0.01832 Eigenvalues --- 0.01875 0.01972 0.02026 0.02072 0.02114 Eigenvalues --- 0.02133 0.02170 0.02180 0.02188 0.02217 Eigenvalues --- 0.02227 0.02235 0.02275 0.02324 0.02448 Eigenvalues --- 0.02495 0.02547 0.02588 0.02656 0.02849 Eigenvalues --- 0.03452 0.03941 0.04244 0.05363 0.05652 Eigenvalues --- 0.05816 0.05970 0.06609 0.06725 0.07555 Eigenvalues --- 0.07755 0.08683 0.09193 0.10434 0.12646 Eigenvalues --- 0.13306 0.14645 0.15662 0.15895 0.15959 Eigenvalues --- 0.15997 0.16007 0.16023 0.16056 0.16119 Eigenvalues --- 0.16690 0.17821 0.19987 0.20578 0.21499 Eigenvalues --- 0.22026 0.22502 0.22913 0.23156 0.24009 Eigenvalues --- 0.24134 0.24352 0.24517 0.24680 0.24996 Eigenvalues --- 0.25242 0.25899 0.26295 0.27585 0.28525 Eigenvalues --- 0.29503 0.29819 0.31048 0.31932 0.32452 Eigenvalues --- 0.33170 0.33959 0.34471 0.35052 0.35161 Eigenvalues --- 0.35344 0.35382 0.35428 0.35480 0.35544 Eigenvalues --- 0.35614 0.35692 0.35859 0.35991 0.36026 Eigenvalues --- 0.36139 0.36214 0.36738 0.40891 0.42372 Eigenvalues --- 0.42757 0.44127 0.44602 0.46050 0.46624 Eigenvalues --- 0.46901 0.48151 0.48395 0.49351 0.49950 Eigenvalues --- 0.51273 0.51610 0.52478 0.52840 0.53950 Eigenvalues --- 0.55117 0.56509 0.57254 0.59395 0.60732 Eigenvalues --- 0.64959 0.67693 1.40374 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-1.76951199D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.11434332D-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 3.29530 0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 -0.00000 0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 -0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 -0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 0.00000 0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 -0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 -0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 -0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 -0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96314 0.00000 0.00000 -0.00000 -0.00000 2.96314 R22 2.77290 0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 -0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98651 -0.00000 0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 -0.00000 0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 0.00000 0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 -0.00000 0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64456 0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 -0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 -0.00000 0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55365 -0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 -0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79617 0.00000 0.00000 0.00000 0.00000 1.79617 A5 1.90787 0.00000 0.00000 -0.00000 -0.00000 1.90787 A6 2.09492 -0.00000 0.00000 -0.00000 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-3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D100 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D103 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D104 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D105 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 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 0.000114 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.950993D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733286 5.276095 7.319215 2 9 0 -1.124129 7.878343 3.771887 3 9 0 3.834270 9.718494 3.961289 4 8 0 3.139162 5.677377 4.877608 5 1 0 3.376264 5.429699 3.957907 6 7 0 5.318341 7.406721 0.969470 7 7 0 4.494883 6.002085 2.518917 8 7 0 4.996968 7.113128 3.110056 9 7 0 2.017039 7.547513 8.471827 10 7 0 -0.448415 9.374303 15.437577 11 6 0 4.707939 6.228372 1.237013 12 6 0 5.478134 7.936511 2.169319 13 6 0 4.934110 7.259998 4.554906 14 6 0 3.530506 6.987227 5.059294 15 6 0 2.380867 8.044489 4.920586 16 6 0 1.044660 7.520237 4.566600 17 6 0 0.090951 8.347778 4.105511 18 6 0 0.283563 9.778296 4.193715 19 6 0 1.559029 10.217552 4.182578 20 6 0 2.589652 9.395840 4.384431 21 6 0 3.039731 7.615065 6.291404 22 6 0 2.290642 6.927836 7.363308 23 6 0 1.090248 5.482045 8.895668 24 6 0 1.333314 6.743633 9.357391 25 6 0 0.942633 7.293541 10.668636 26 6 0 0.246563 6.522468 11.606379 27 6 0 -0.113332 7.052184 12.832516 28 6 0 0.220970 8.374235 13.142771 29 6 0 0.916054 9.154798 12.215149 30 6 0 1.270821 8.614321 10.991120 31 6 0 -0.149492 8.927617 14.412402 32 1 0 4.412972 5.519303 0.476823 33 1 0 5.925055 8.892347 2.399098 34 1 0 0.837724 6.466672 4.694976 35 1 0 -0.579286 10.398545 4.430275 36 1 0 3.646820 8.420217 6.691240 37 1 0 0.580733 4.667177 9.387378 38 1 0 -0.020363 5.496230 11.383025 39 1 0 -0.652354 6.446757 13.551788 40 1 0 1.174979 10.179363 12.455887 41 1 0 1.809173 9.212573 10.267162 42 1 0 5.278862 8.256567 4.810849 43 1 0 5.595453 6.522443 5.016047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245956 0.000000 3 F 5.951866 5.292234 0.000000 4 O 2.845867 4.923669 4.201600 0.000000 5 H 3.744511 5.126791 4.313182 0.981536 0.000000 6 N 7.596805 7.041405 4.061741 4.797186 4.075664 7 N 5.585369 6.055045 4.040860 2.739861 1.910399 8 N 5.634123 6.204144 2.977314 2.938888 2.485853 9 N 2.562883 5.662669 5.325452 4.204162 5.167988 10 N 9.352161 11.780611 12.254184 11.749506 12.726778 11 C 6.837293 6.569703 4.512862 4.002323 3.132810 12 C 6.900952 6.794224 3.014782 4.231938 3.728406 13 C 4.671462 6.139847 2.757940 2.414676 2.476547 14 C 3.356370 4.910919 2.959342 1.379081 1.913828 15 C 3.719784 3.692168 2.415559 2.485976 2.958833 16 C 3.617634 2.337403 3.602869 2.807098 3.190177 17 C 4.739240 1.344653 3.988997 4.125381 4.396618 18 C 5.669239 2.401948 3.558809 5.043778 5.341414 19 C 5.855499 3.583281 2.339818 4.857270 5.126047 20 C 5.130167 4.058346 1.353599 3.791061 4.065827 21 C 2.869491 4.873911 3.238077 2.400695 3.214699 22 C 1.743800 5.046030 4.663077 2.909009 3.875531 23 C 1.714968 6.074442 7.058701 4.514533 5.441516 24 C 2.543188 6.206807 6.650000 4.946356 5.920684 25 C 3.989215 7.223479 7.696133 6.400994 7.377693 26 C 4.705695 8.068238 9.029597 7.372765 8.335964 27 C 6.079554 9.154193 10.069332 8.703412 9.673078 28 C 6.767523 9.479908 9.958040 9.170703 10.148295 29 C 6.299394 8.779542 8.772681 8.418679 9.386748 30 C 4.984026 7.641647 7.563662 7.035010 8.002549 31 C 8.197059 10.736455 11.212565 10.596773 11.574233 32 H 7.352428 6.861632 5.487222 4.584156 3.633281 33 H 7.406468 7.252844 2.737580 4.923438 4.573418 34 H 3.017638 2.587233 4.482402 2.439868 2.839501 35 H 6.319293 2.661155 4.490200 6.026308 6.368590 36 H 3.733828 5.619449 3.028744 3.327183 4.060482 37 H 2.444679 6.689685 8.095909 5.282432 6.154315 38 H 4.431511 8.051223 9.368451 7.234353 8.165407 39 H 6.775448 9.895377 11.082045 9.497838 10.454986 40 H 7.123141 9.273211 8.913048 9.030847 9.981013 41 H 4.918538 7.250726 6.642365 6.581320 7.521477 42 H 5.267469 6.497752 2.223922 3.351864 3.512631 43 H 4.666294 6.967006 3.798555 2.601281 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197791 6.630626 6.149574 0.000000 10 N 15.698820 14.237269 13.665024 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431814 12 C 1.321305 2.197955 1.339576 7.200841 14.602667 13 C 3.608948 2.433211 1.453655 4.892263 12.323733 14 C 4.483190 2.890337 2.442518 3.774902 11.368320 15 C 4.964556 3.795852 3.315032 3.604257 10.971797 16 C 5.587180 4.289735 4.231784 4.024558 11.128566 17 C 6.168140 5.235855 5.155996 4.838900 11.391241 18 C 6.431883 5.899147 5.522103 5.126751 11.274903 19 C 5.688344 5.399738 4.754701 5.073120 11.463677 20 C 4.802530 4.315973 3.553868 4.522278 11.463086 21 C 5.792966 4.353256 3.768779 2.409296 9.945579 22 C 7.090659 5.402205 5.044669 1.299105 8.870257 23 C 9.187261 7.247409 7.169115 2.303202 7.766191 24 C 9.310067 7.570346 7.251764 1.377653 6.860295 25 C 10.641121 8.983555 8.579179 2.458622 5.385850 26 C 11.817304 10.044949 9.752063 3.743090 4.826389 27 C 13.052227 11.344985 10.983857 4.878467 3.505832 28 C 13.232857 11.694430 11.182840 5.072184 2.591206 29 C 12.202507 10.805764 10.184547 4.219951 3.506280 30 C 10.875393 9.433800 8.845842 2.835799 4.827455 31 C 14.591873 13.099006 12.550756 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589192 16.196242 33 H 2.149191 3.226975 2.128950 7.345693 14.520859 34 H 5.902459 4.280874 4.497687 4.101659 11.203211 35 H 7.463926 6.980641 6.605419 5.586004 11.055627 36 H 6.046471 4.896413 4.044288 2.566766 9.704619 37 H 10.040478 8.017375 8.055469 3.346273 7.734409 38 H 11.857228 9.960710 9.809688 4.102906 5.626906 39 H 13.960138 12.182612 11.890697 5.843229 3.488312 40 H 12.521691 11.278953 10.552438 4.848550 3.489127 41 H 10.100616 8.806565 8.111343 2.457410 5.644116 42 H 3.934462 3.309119 2.068724 4.954291 12.123464 43 H 4.151327 2.778072 2.083241 5.079196 12.380215 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070877 3.611973 1.516218 0.000000 15 C 4.720408 4.144176 2.695959 1.568028 0.000000 16 C 5.116119 5.057266 3.898164 2.589648 1.478376 17 C 5.834101 5.739314 4.984116 3.819861 2.449499 18 C 6.396808 5.871450 5.300931 4.368287 2.816578 19 C 5.874142 4.961426 4.502991 3.884630 2.437679 20 C 4.942290 3.921695 3.176061 2.672463 1.468741 21 C 5.500246 4.800075 2.594257 1.467357 1.580396 22 C 6.622995 6.176977 3.871095 2.617111 2.687367 23 C 8.502923 8.397721 6.064537 4.789384 4.902356 24 C 8.808753 8.382772 6.024635 4.833283 4.740763 25 C 10.211152 9.655184 7.301419 6.185114 5.972648 26 C 11.292215 10.882415 8.499431 7.339251 7.181339 27 C 12.584873 12.072709 9.697355 8.585148 8.354899 28 C 12.902894 12.175632 9.859343 8.844174 8.507538 29 C 11.977555 11.100247 8.855188 7.920857 7.522573 30 C 10.613629 9.797197 7.528528 6.552875 6.197442 31 C 14.299351 13.510942 11.215802 10.236608 9.862921 32 H 1.080589 3.137197 4.464567 4.892094 5.500276 33 H 3.150964 1.079889 2.879938 4.054626 4.431482 34 H 5.195465 5.483865 4.174849 2.766727 2.218490 35 H 7.452651 6.918517 6.345356 5.378024 3.813724 36 H 5.973169 4.902597 2.750845 2.174911 2.208852 37 H 9.268204 9.315227 7.001957 5.728534 5.882087 38 H 11.217595 11.003673 8.618636 7.404142 7.350010 39 H 13.432577 13.013948 10.621386 9.482135 9.287132 40 H 12.407871 11.373698 9.223842 8.393320 7.924179 41 H 9.942429 8.981352 6.797621 5.919210 5.502466 42 H 4.148715 2.668300 1.085132 2.174787 2.907816 43 H 3.892975 3.180756 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772645 2.378497 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638987 3.743034 4.083667 3.662317 2.647693 22 C 3.118491 4.179487 4.711667 4.634062 3.879968 23 C 4.785095 5.670681 6.420037 6.697612 6.157699 24 C 4.861905 5.630186 6.080684 6.236807 5.774332 25 C 6.107098 6.701596 6.966562 7.141340 6.828145 26 C 7.154788 7.721334 8.096257 8.395775 8.118058 27 C 8.359749 8.825017 9.067420 9.361505 9.174366 28 C 8.657857 9.038234 9.058748 9.245176 9.130325 29 C 7.822316 8.191355 8.070452 8.128041 8.011190 30 C 6.520938 6.991047 6.966651 7.000689 6.782213 31 C 10.017313 10.325988 10.263175 10.451425 10.405880 32 H 5.663527 6.312489 7.000452 6.629567 5.798399 33 H 5.513530 6.102882 5.985983 4.898893 3.914073 34 H 1.081342 2.108008 3.394880 3.853821 3.427202 35 H 3.307634 2.181819 1.088659 2.160210 3.324107 36 H 3.477830 4.397209 4.403806 3.725946 2.718605 37 H 5.620950 6.456379 7.292872 7.671614 7.171156 38 H 7.189891 7.817028 8.373449 8.753959 8.426117 39 H 9.206836 9.664292 9.977406 10.338821 10.161108 40 H 8.326391 8.617343 8.319794 8.282306 8.231865 41 H 5.995406 6.454928 6.287630 6.172092 5.937108 42 H 4.304685 5.236434 5.258282 4.251746 2.951546 43 H 4.680525 5.870303 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365238 0.000000 25 C 4.864294 3.588323 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975517 4.405986 3.776835 2.419854 28 C 7.447347 6.306965 5.211361 4.269107 2.794645 29 C 6.478544 5.512641 4.953626 3.762260 2.420059 30 C 5.120047 4.128594 3.772887 2.484442 1.398630 31 C 8.822956 7.722896 6.621426 5.702775 4.228325 32 H 6.331458 7.342473 9.050902 9.478806 10.911655 33 H 5.010648 6.458455 8.786976 8.609234 9.786009 34 H 2.952325 3.073049 4.321929 4.696853 6.031528 35 H 4.930401 5.374476 6.848288 6.425955 7.132632 36 H 1.084756 2.125582 4.475312 3.907890 4.939808 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932083 6.144225 5.894670 4.629254 3.402385 41 H 4.457910 3.726152 4.039145 2.673909 2.143539 42 H 2.759941 4.148497 6.475200 6.207041 7.351460 43 H 3.058116 4.073788 6.035790 6.087858 7.361732 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406282 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717609 32 H 11.926119 13.247653 13.643670 12.776288 11.401872 33 H 11.074097 12.194447 12.175037 11.023331 9.775584 34 H 6.936863 8.213823 8.682420 7.986561 6.666438 35 H 8.197711 9.056098 8.980302 8.024164 7.046349 36 H 6.270709 7.329770 7.304848 6.205663 4.916504 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631938 9.740300 9.747668 8.640866 7.374830 43 H 8.487821 9.693712 9.917552 8.980709 7.666805 31 32 33 34 35 31 C 0.000000 32 H 15.054337 0.000000 33 H 13.461830 4.166409 0.000000 34 H 10.072697 5.610055 6.085712 0.000000 35 H 10.099070 8.022433 6.978594 4.187793 0.000000 36 H 8.618920 6.900817 4.882187 3.961367 5.185144 37 H 6.628382 9.737051 9.759606 5.032182 7.665970 38 H 4.579107 11.772860 11.295687 6.812347 8.525598 39 H 2.673611 14.052487 13.176712 8.981305 9.941025 40 H 2.673770 13.255139 11.196367 8.609852 8.218025 41 H 4.593537 10.782892 8.885352 6.287523 6.417205 42 H 11.050211 5.198669 2.576495 4.789662 6.249064 43 H 11.273010 4.796780 3.545914 4.768876 7.314007 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634062 2.243045 0.000000 39 H 8.333340 4.693583 2.450805 0.000000 40 H 6.514272 6.336645 4.950920 4.297964 0.000000 41 H 4.097804 4.789959 4.289936 4.949507 2.475358 42 H 2.495238 7.476680 8.882271 10.717217 8.887384 43 H 3.194525 6.906371 8.551544 10.578265 9.394938 41 42 43 41 H 0.000000 42 H 6.536363 0.000000 43 H 7.010487 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202199 0.0637654 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4157242199 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000012 0.000011 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 1211 319. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3105 2922. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001005 0.000000142 -0.000000531 2 9 0.000000554 0.000001874 -0.000000509 3 9 0.000001372 -0.000000063 0.000000683 4 8 -0.000000417 0.000000033 -0.000000243 5 1 -0.000000391 0.000000044 -0.000000196 6 7 0.000000891 -0.000000148 0.000000534 7 7 0.000000017 -0.000000179 0.000000026 8 7 0.000000467 -0.000000339 0.000000424 9 7 -0.000000208 -0.000000284 -0.000000119 10 7 -0.000000545 -0.000000708 -0.000000320 11 6 0.000000390 0.000000080 0.000000138 12 6 0.000000901 -0.000000427 0.000000462 13 6 0.000000177 -0.000000644 0.000000428 14 6 -0.000000059 -0.000000236 0.000000186 15 6 0.000000459 0.000000338 0.000000094 16 6 0.000000331 0.000000942 -0.000000153 17 6 0.000000909 0.000001345 -0.000000143 18 6 0.000001321 0.000001217 0.000000089 19 6 0.000001471 0.000000873 0.000000335 20 6 0.000001067 0.000000167 0.000000515 21 6 0.000000151 -0.000000258 0.000000164 22 6 -0.000000331 -0.000000108 -0.000000131 23 6 -0.000001145 0.000000059 -0.000000610 24 6 -0.000000782 -0.000000099 -0.000000211 25 6 -0.000000735 -0.000000195 -0.000000232 26 6 -0.000001186 -0.000000089 -0.000000627 27 6 -0.000001241 -0.000000358 -0.000000515 28 6 -0.000000647 -0.000000488 -0.000000256 29 6 -0.000000067 -0.000000410 -0.000000006 30 6 -0.000000216 -0.000000535 0.000000012 31 6 -0.000000842 -0.000000235 0.000000430 32 1 0.000000210 0.000000328 -0.000000021 33 1 0.000001238 -0.000000656 0.000000874 34 1 -0.000000089 0.000000980 -0.000000432 35 1 0.000001524 0.000001581 0.000000061 36 1 0.000000355 -0.000000564 0.000000398 37 1 -0.000001579 0.000000147 -0.000000798 38 1 -0.000001610 0.000000047 -0.000000764 39 1 -0.000001573 -0.000000119 -0.000000655 40 1 0.000000199 -0.000000663 0.000000385 41 1 0.000000149 -0.000000507 0.000000274 42 1 0.000000612 -0.000000842 0.000000622 43 1 -0.000000095 -0.000001042 0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001874 RMS 0.000000660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000351 RMS 0.000000081 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 108 179 DE= 1.18D-11 DEPred=-5.95D-12 R=-1.99D+00 Trust test=-1.99D+00 RLast= 5.87D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00192 0.00273 0.00401 0.00563 0.01005 Eigenvalues --- 0.01202 0.01517 0.01555 0.01634 0.01832 Eigenvalues --- 0.01874 0.01972 0.02023 0.02073 0.02115 Eigenvalues --- 0.02135 0.02170 0.02179 0.02188 0.02217 Eigenvalues --- 0.02227 0.02235 0.02276 0.02323 0.02446 Eigenvalues --- 0.02497 0.02548 0.02588 0.02657 0.02848 Eigenvalues --- 0.03471 0.03938 0.04304 0.05339 0.05650 Eigenvalues --- 0.05819 0.05971 0.06607 0.06727 0.07559 Eigenvalues --- 0.07764 0.08674 0.09192 0.10437 0.12621 Eigenvalues --- 0.13308 0.14635 0.15628 0.15895 0.15956 Eigenvalues --- 0.15997 0.16007 0.16023 0.16055 0.16118 Eigenvalues --- 0.16672 0.17824 0.19958 0.20504 0.21498 Eigenvalues --- 0.22026 0.22495 0.22913 0.23153 0.24009 Eigenvalues --- 0.24130 0.24348 0.24507 0.24678 0.24995 Eigenvalues --- 0.25238 0.25897 0.26287 0.27592 0.28505 Eigenvalues --- 0.29504 0.29819 0.31025 0.31917 0.32445 Eigenvalues --- 0.33170 0.33960 0.34468 0.35052 0.35160 Eigenvalues --- 0.35343 0.35381 0.35428 0.35480 0.35545 Eigenvalues --- 0.35614 0.35690 0.35860 0.35992 0.36026 Eigenvalues --- 0.36120 0.36208 0.36736 0.40897 0.42375 Eigenvalues --- 0.42757 0.44129 0.44589 0.46049 0.46577 Eigenvalues --- 0.46902 0.48151 0.48394 0.49351 0.49930 Eigenvalues --- 0.51232 0.51579 0.52460 0.52834 0.53926 Eigenvalues --- 0.55031 0.56511 0.57213 0.59382 0.60700 Eigenvalues --- 0.64962 0.67692 1.39890 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-1.64165594D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.91724464D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007313 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 0.00000 0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R4 2.55793 0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 -0.00000 0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 0.00000 0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 -0.00000 0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 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-0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 0.00000 0.00000 2.70926 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 -0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79617 -0.00000 0.00000 -0.00000 -0.00000 1.79617 A5 1.90787 -0.00000 0.00000 0.00000 0.00000 1.90787 A6 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 0.00000 0.00000 0.00000 0.00000 1.99788 A10 2.15941 -0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 -0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88966 -0.00000 0.00000 -0.00000 -0.00000 1.88966 A17 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A18 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A19 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A20 1.90505 0.00000 0.00000 -0.00000 -0.00000 1.90505 A21 1.97114 0.00000 0.00000 0.00000 0.00000 1.97115 A22 2.00502 -0.00000 0.00000 0.00000 0.00000 2.00502 A23 2.00656 0.00000 0.00000 0.00000 0.00000 2.00656 A24 2.12703 0.00000 0.00000 0.00000 0.00000 2.12703 A25 2.10828 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2.10873 A44 2.18929 0.00000 0.00000 -0.00000 -0.00000 2.18929 A45 2.02629 -0.00000 0.00000 -0.00000 -0.00000 2.02629 A46 2.14644 -0.00000 0.00000 0.00000 0.00000 2.14644 A47 1.92981 0.00000 0.00000 0.00000 0.00000 1.92981 A48 1.94080 -0.00000 0.00000 -0.00000 -0.00000 1.94080 A49 1.98896 0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19489 0.00000 0.00000 0.00000 0.00000 2.19489 A51 2.09906 -0.00000 0.00000 -0.00000 -0.00000 2.09906 A52 1.93382 0.00000 0.00000 -0.00000 -0.00000 1.93382 A53 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A54 2.24915 -0.00000 0.00000 0.00000 0.00000 2.24915 A55 1.99344 -0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07772 -0.00000 0.00000 0.00000 0.00000 2.07772 A57 2.21202 0.00000 0.00000 -0.00000 -0.00000 2.21202 A58 2.12018 0.00000 0.00000 -0.00000 -0.00000 2.12018 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07434 0.00000 0.00000 0.00000 0.00000 2.07434 A61 2.10873 0.00000 0.00000 -0.00000 -0.00000 2.10873 A62 2.10157 -0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A67 2.09400 -0.00000 0.00000 -0.00000 -0.00000 2.09400 A68 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A71 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A72 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 0.00000 -0.00000 -0.00000 2.07645 A75 2.09790 -0.00000 0.00000 0.00000 0.00000 2.09790 A76 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00920 0.00000 0.00000 0.00000 0.00000 0.00920 D2 3.12516 0.00000 0.00000 0.00000 0.00000 3.12517 D3 -0.00783 -0.00000 0.00000 0.00000 0.00000 -0.00783 D4 3.14005 0.00000 0.00000 0.00001 0.00001 3.14006 D5 -0.81324 -0.00000 0.00000 0.00000 0.00000 -0.81324 D6 1.73350 -0.00000 0.00000 0.00000 0.00000 1.73350 D7 2.95449 0.00000 0.00000 0.00000 0.00000 2.95449 D8 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D10 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D11 -3.13188 -0.00000 0.00000 -0.00000 -0.00000 -3.13188 D12 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D13 3.12649 0.00000 0.00000 -0.00000 -0.00000 3.12649 D14 0.00525 -0.00000 0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00505 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D17 3.13461 -0.00000 0.00000 0.00000 0.00000 3.13461 D18 -3.12953 -0.00000 0.00000 0.00000 0.00000 -3.12953 D19 0.01014 -0.00000 0.00000 0.00000 0.00000 0.01014 D20 -0.87099 -0.00000 0.00000 -0.00000 -0.00000 -0.87099 D21 -3.02768 -0.00000 0.00000 -0.00000 -0.00000 -3.02768 D22 1.18541 0.00000 0.00000 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0.00000 0.00000 0.00000 -2.56368 D41 2.45033 0.00000 0.00000 -0.00000 -0.00000 2.45033 D42 -0.07523 0.00000 0.00000 0.00000 0.00000 -0.07522 D43 0.10052 -0.00000 0.00000 0.00000 0.00000 0.10052 D44 2.67384 -0.00000 0.00000 -0.00000 -0.00000 2.67384 D45 -2.36175 -0.00000 0.00000 0.00000 0.00000 -2.36174 D46 0.21157 -0.00000 0.00000 -0.00000 -0.00000 0.21157 D47 -2.85264 0.00000 0.00000 0.00000 0.00000 -2.85263 D48 0.30340 -0.00000 0.00000 0.00000 0.00000 0.30340 D49 -0.25728 0.00000 0.00000 0.00000 0.00000 -0.25728 D50 2.89875 -0.00000 0.00000 -0.00000 -0.00000 2.89875 D51 2.32185 0.00000 0.00000 0.00000 0.00000 2.32185 D52 -0.80530 0.00000 0.00000 0.00000 0.00000 -0.80530 D53 0.03047 -0.00000 0.00000 -0.00000 -0.00000 0.03046 D54 3.04217 -0.00000 0.00000 -0.00000 -0.00000 3.04217 D55 -2.52105 -0.00000 0.00000 -0.00000 -0.00000 -2.52106 D56 0.49065 -0.00000 0.00000 -0.00000 -0.00000 0.49065 D57 1.19110 -0.00000 0.00000 -0.00000 -0.00000 1.19109 D58 -2.08039 -0.00000 0.00000 -0.00000 -0.00000 -2.08039 D59 -0.21495 -0.00000 0.00000 -0.00000 -0.00000 -0.21495 D60 -2.56675 -0.00000 0.00000 -0.00000 -0.00000 -2.56676 D61 2.31333 -0.00000 0.00000 0.00000 0.00000 2.31334 D62 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D63 3.13312 -0.00000 0.00000 -0.00000 -0.00000 3.13312 D64 -0.20402 -0.00000 0.00000 -0.00000 -0.00000 -0.20402 D65 -0.02306 0.00000 0.00000 0.00000 0.00000 -0.02306 D66 2.92299 0.00000 0.00000 0.00000 0.00000 2.92299 D67 -2.84909 -0.00000 0.00000 -0.00000 -0.00000 -2.84909 D68 0.46852 -0.00000 0.00000 0.00000 0.00000 0.46852 D69 0.48412 -0.00000 0.00000 -0.00000 -0.00000 0.48412 D70 -2.48146 -0.00000 0.00000 0.00000 0.00000 -2.48146 D71 -0.25695 0.00000 0.00000 0.00000 0.00000 -0.25695 D72 2.69625 0.00000 0.00000 0.00000 0.00000 2.69625 D73 2.76717 -0.00000 0.00000 -0.00000 -0.00000 2.76717 D74 -0.24004 0.00000 0.00000 -0.00000 -0.00000 -0.24004 D75 -0.09098 -0.00000 0.00000 -0.00002 -0.00002 -0.09099 D76 3.02350 -0.00000 0.00000 -0.00002 -0.00002 3.02349 D77 1.24803 -0.00000 0.00000 -0.00001 -0.00001 1.24802 D78 -1.92067 -0.00000 0.00000 -0.00001 -0.00001 -1.92069 D79 -2.68760 -0.00000 0.00000 -0.00001 -0.00001 -2.68761 D80 0.42688 -0.00000 0.00000 -0.00001 -0.00001 0.42687 D81 0.00533 0.00000 0.00000 -0.00000 -0.00000 0.00533 D82 -3.13558 0.00000 0.00000 0.00001 0.00001 -3.13557 D83 3.13996 -0.00000 0.00000 -0.00001 -0.00001 3.13995 D84 -0.00095 0.00000 0.00000 -0.00001 -0.00001 -0.00095 D85 3.14108 -0.00000 0.00000 -0.00011 -0.00011 3.14097 D86 -0.00052 -0.00000 0.00000 -0.00011 -0.00011 -0.00063 D87 -0.00122 -0.00000 0.00000 -0.00012 -0.00012 -0.00134 D88 3.14036 -0.00000 0.00000 -0.00012 -0.00012 3.14024 D89 -3.14151 -0.00000 0.00000 -0.00001 -0.00001 -3.14152 D90 0.00024 -0.00000 0.00000 -0.00002 -0.00002 0.00022 D91 0.00010 0.00000 0.00000 -0.00001 -0.00001 0.00009 D92 -3.14135 -0.00000 0.00000 -0.00001 -0.00001 -3.14136 D93 -3.14144 0.00000 0.00000 0.00001 0.00001 -3.14143 D94 0.00009 0.00000 0.00000 0.00001 0.00001 0.00010 D95 0.00015 0.00000 0.00000 0.00001 0.00001 0.00015 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00022 D98 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14122 -0.00000 0.00000 0.00001 0.00001 3.14123 D100 -0.00025 0.00000 0.00000 0.00001 0.00001 -0.00025 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D103 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D104 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000419 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-7.953426D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733286 5.276104 7.319218 2 9 0 -1.124137 7.878266 3.771849 3 9 0 3.834228 9.718506 3.961274 4 8 0 3.139182 5.677384 4.877621 5 1 0 3.376293 5.429702 3.957923 6 7 0 5.318357 7.406729 0.969481 7 7 0 4.494914 6.002092 2.518935 8 7 0 4.996975 7.113150 3.110067 9 7 0 2.017026 7.547526 8.471825 10 7 0 -0.448354 9.374285 15.437609 11 6 0 4.707974 6.228372 1.237030 12 6 0 5.478133 7.936533 2.169326 13 6 0 4.934105 7.260032 4.554915 14 6 0 3.530503 6.987242 5.059297 15 6 0 2.380847 8.044484 4.920574 16 6 0 1.044651 7.520205 4.566583 17 6 0 0.090932 8.347726 4.105478 18 6 0 0.283518 9.778248 4.193670 19 6 0 1.558977 10.217526 4.182540 20 6 0 2.589612 9.395833 4.384409 21 6 0 3.039711 7.615082 6.291399 22 6 0 2.290630 6.927849 7.363306 23 6 0 1.090249 5.482053 8.895671 24 6 0 1.333307 6.743643 9.357391 25 6 0 0.942631 7.293548 10.668639 26 6 0 0.246455 6.522513 11.606334 27 6 0 -0.113424 7.052222 12.832479 28 6 0 0.220999 8.374230 13.142788 29 6 0 0.916184 9.154757 12.215211 30 6 0 1.270935 8.614287 10.991175 31 6 0 -0.149446 8.927606 14.412428 32 1 0 4.413025 5.519290 0.476845 33 1 0 5.925035 8.892380 2.399099 34 1 0 0.837733 6.466638 4.694967 35 1 0 -0.579344 10.398484 4.430217 36 1 0 3.646785 8.420248 6.691232 37 1 0 0.580750 4.667179 9.387387 38 1 0 -0.020572 5.496312 11.382933 39 1 0 -0.652529 6.446824 13.551713 40 1 0 1.175201 10.179290 12.455992 41 1 0 1.809365 9.212511 10.267253 42 1 0 5.278839 8.256610 4.810852 43 1 0 5.595458 6.522493 5.016067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245945 0.000000 3 F 5.951863 5.292234 0.000000 4 O 2.845868 4.923667 4.201600 0.000000 5 H 3.744512 5.126789 4.313184 0.981536 0.000000 6 N 7.596806 7.041402 4.061745 4.797186 4.075664 7 N 5.585370 6.055043 4.040863 2.739862 1.910400 8 N 5.634124 6.204141 2.977316 2.938888 2.485854 9 N 2.562883 5.662691 5.325453 4.204161 5.167988 10 N 9.352161 11.780693 12.254194 11.749504 12.726778 11 C 6.837294 6.569701 4.512867 4.002323 3.132811 12 C 6.900953 6.794221 3.014785 4.231938 3.728406 13 C 4.671465 6.139845 2.757939 2.414676 2.476548 14 C 3.356370 4.910918 2.959342 1.379081 1.913828 15 C 3.719778 3.692169 2.415559 2.485976 2.958834 16 C 3.617624 2.337403 3.602869 2.807097 3.190177 17 C 4.739230 1.344653 3.988997 4.125379 4.396616 18 C 5.669230 2.401948 3.558809 5.043777 5.341413 19 C 5.855492 3.583281 2.339818 4.857270 5.126047 20 C 5.130162 4.058346 1.353599 3.791061 4.065828 21 C 2.869491 4.873913 3.238075 2.400695 3.214699 22 C 1.743800 5.046036 4.663076 2.909009 3.875531 23 C 1.714968 6.074446 7.058699 4.514533 5.441516 24 C 2.543188 6.206825 6.650000 4.946356 5.920684 25 C 3.989215 7.223513 7.696135 6.400993 7.377692 26 C 4.705695 8.068193 9.029586 7.372767 8.335965 27 C 6.079554 9.154174 10.069325 8.703412 9.673078 28 C 6.767523 9.479972 9.958047 9.170701 10.148294 29 C 6.299394 8.779676 8.772701 8.418675 9.386746 30 C 4.984025 7.641778 7.563682 7.035005 8.002547 31 C 8.197059 10.736529 11.212574 10.596771 11.574232 32 H 7.352428 6.861630 5.487227 4.584157 3.633282 33 H 7.406469 7.252840 2.737581 4.923438 4.573419 34 H 3.017628 2.587233 4.482402 2.439867 2.839500 35 H 6.319284 2.661155 4.490200 6.026308 6.368589 36 H 3.733830 5.619452 3.028742 3.327183 4.060482 37 H 2.444679 6.689693 8.095908 5.282432 6.154315 38 H 4.431512 8.051098 9.368428 7.234357 8.165410 39 H 6.775448 9.895311 11.082031 9.497841 10.454987 40 H 7.123141 9.273403 8.913079 9.030840 9.981010 41 H 4.918536 7.250925 6.642400 6.581312 7.521473 42 H 5.267472 6.497751 2.223920 3.351864 3.512631 43 H 4.666301 6.967004 3.798554 2.601282 2.690456 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197791 6.630625 6.149572 0.000000 10 N 15.698821 14.237265 13.665015 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830940 15.431815 12 C 1.321305 2.197955 1.339576 7.200839 14.602662 13 C 3.608948 2.433211 1.453655 4.892258 12.323716 14 C 4.483190 2.890337 2.442518 3.774901 11.368317 15 C 4.964558 3.795855 3.315033 3.604263 10.971817 16 C 5.587180 4.289736 4.231784 4.024571 11.128607 17 C 6.168138 5.235854 5.155995 4.838919 11.391306 18 C 6.431881 5.899147 5.522103 5.126771 11.274972 19 C 5.688345 5.399740 4.754701 5.073133 11.463726 20 C 4.802532 4.315975 3.553869 4.522285 11.463112 21 C 5.792966 4.353256 3.768779 2.409295 9.945579 22 C 7.090660 5.402205 5.044669 1.299105 8.870257 23 C 9.187261 7.247410 7.169115 2.303202 7.766191 24 C 9.310067 7.570346 7.251763 1.377653 6.860295 25 C 10.641121 8.983554 8.579176 2.458622 5.385850 26 C 11.817304 10.044952 9.752069 3.743089 4.826390 27 C 13.052227 11.344987 10.983860 4.878467 3.505832 28 C 13.232858 11.694428 11.182834 5.072184 2.591206 29 C 12.202507 10.805757 10.184531 4.219951 3.506281 30 C 10.875393 9.433793 8.845827 2.835799 4.827456 31 C 14.591873 13.099003 12.550748 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589194 16.196248 33 H 2.149191 3.226975 2.128950 7.345691 14.520850 34 H 5.902458 4.280875 4.497686 4.101671 11.203249 35 H 7.463924 6.980641 6.605418 5.586026 11.055714 36 H 6.046471 4.896413 4.044288 2.566762 9.704610 37 H 10.040478 8.017376 8.055469 3.346273 7.734409 38 H 11.857228 9.960718 9.809703 4.102906 5.626906 39 H 13.960138 12.182616 11.890705 5.843229 3.488312 40 H 12.521692 11.278944 10.552416 4.848550 3.489127 41 H 10.100616 8.806554 8.111318 2.457409 5.644117 42 H 3.934462 3.309119 2.068723 4.954286 12.123445 43 H 4.151327 2.778072 2.083241 5.079186 12.380183 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070878 3.611973 1.516218 0.000000 15 C 4.720411 4.144177 2.695960 1.568028 0.000000 16 C 5.116120 5.057265 3.898163 2.589648 1.478376 17 C 5.834101 5.739312 4.984115 3.819860 2.449499 18 C 6.396807 5.871448 5.300931 4.368287 2.816579 19 C 5.874143 4.961426 4.502991 3.884630 2.437679 20 C 4.942293 3.921696 3.176061 2.672463 1.468741 21 C 5.500247 4.800075 2.594257 1.467357 1.580395 22 C 6.622995 6.176977 3.871094 2.617110 2.687368 23 C 8.502923 8.397721 6.064537 4.789384 4.902356 24 C 8.808754 8.382771 6.024631 4.833283 4.740767 25 C 10.211153 9.655181 7.301411 6.185113 5.972656 26 C 11.292215 10.882418 8.499441 7.339253 7.181323 27 C 12.584873 12.072710 9.697360 8.585148 8.354891 28 C 12.902895 12.175627 9.859329 8.844172 8.507554 29 C 11.977556 11.100237 8.855157 7.920852 7.522611 30 C 10.613631 9.797188 7.528497 6.552869 6.197481 31 C 14.299353 13.510937 11.215786 10.236605 9.862940 32 H 1.080589 3.137197 4.464567 4.892095 5.500279 33 H 3.150964 1.079889 2.879938 4.054626 4.431482 34 H 5.195465 5.483864 4.174848 2.766726 2.218490 35 H 7.452651 6.918516 6.345356 5.378025 3.813725 36 H 5.973170 4.902596 2.750844 2.174911 2.208852 37 H 9.268205 9.315226 7.001955 5.728534 5.882088 38 H 11.217594 11.003681 8.618664 7.404146 7.349972 39 H 13.432577 13.013953 10.621401 9.482137 9.287112 40 H 12.407874 11.373683 9.223797 8.393313 7.924235 41 H 9.942431 8.981336 6.797571 5.919201 5.502531 42 H 4.148715 2.668300 1.085132 2.174787 2.907816 43 H 3.892975 3.180756 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772645 2.378497 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638988 3.743036 4.083669 3.662319 2.647692 22 C 3.118494 4.179492 4.711673 4.634066 3.879969 23 C 4.785096 5.670684 6.420040 6.697613 6.157699 24 C 4.861915 5.630201 6.080699 6.236816 5.774337 25 C 6.107116 6.701623 6.966591 7.141359 6.828155 26 C 7.154761 7.721297 8.096219 8.395746 8.118039 27 C 8.359736 8.825000 9.067403 9.361491 9.174355 28 C 8.657890 9.038284 9.058801 9.245213 9.130345 29 C 7.822390 8.191466 8.070572 8.128129 8.011239 30 C 6.521012 6.991157 6.966769 7.000776 6.782262 31 C 10.017351 10.326047 10.263239 10.451470 10.405904 32 H 5.663528 6.312488 7.000452 6.629569 5.798403 33 H 5.513529 6.102880 5.985981 4.898892 3.914073 34 H 1.081342 2.108008 3.394880 3.853821 3.427202 35 H 3.307634 2.181819 1.088659 2.160210 3.324107 36 H 3.477831 4.397212 4.403810 3.725948 2.718605 37 H 5.620954 6.456385 7.292878 7.671618 7.171157 38 H 7.189818 7.816927 8.373348 8.753886 8.426071 39 H 9.206798 9.664239 9.977351 10.338779 10.161082 40 H 8.326497 8.617502 8.319970 8.282437 8.231938 41 H 5.995525 6.455101 6.287820 6.172235 5.937192 42 H 4.304684 5.236433 5.258281 4.251746 2.951546 43 H 4.680524 5.870302 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365237 0.000000 25 C 4.864294 3.588323 2.539039 1.474582 0.000000 26 C 6.102828 4.727180 3.023613 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269107 2.794645 29 C 6.478543 5.512641 4.953625 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822956 7.722896 6.621426 5.702775 4.228325 32 H 6.331459 7.342474 9.050903 9.478808 10.911658 33 H 5.010648 6.458454 8.786976 8.609232 9.786006 34 H 2.952326 3.073053 4.321931 4.696863 6.031545 35 H 4.930404 5.374482 6.848292 6.425973 7.132667 36 H 1.084756 2.125581 4.475312 3.907888 4.939804 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852665 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932082 6.144225 5.894670 4.629254 3.402385 41 H 4.457908 3.726151 4.039144 2.673909 2.143539 42 H 2.759941 4.148496 6.475199 6.207037 7.351453 43 H 3.058115 4.073786 6.035789 6.087851 7.361718 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398512 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384276 0.000000 31 C 3.716904 2.452468 1.433681 2.452535 3.717610 32 H 11.926117 13.247652 13.643675 12.776296 11.401880 33 H 11.074101 12.194449 12.175031 11.023316 9.775570 34 H 6.936838 8.213812 8.682450 7.986627 6.666505 35 H 8.197667 9.056078 8.980369 8.024313 7.046492 36 H 6.270715 7.329773 7.304841 6.205645 4.916485 37 H 2.911656 4.247230 5.289109 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402940 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631950 9.740305 9.747653 8.640832 7.374797 43 H 8.487841 9.693721 9.917526 8.980651 7.666747 31 32 33 34 35 31 C 0.000000 32 H 15.054342 0.000000 33 H 13.461822 4.166409 0.000000 34 H 10.072732 5.610056 6.085711 0.000000 35 H 10.099150 8.022432 6.978592 4.187793 0.000000 36 H 8.618912 6.900817 4.882186 3.961368 5.185149 37 H 6.628382 9.737052 9.759605 5.032187 7.665977 38 H 4.579107 11.772853 11.295699 6.812277 8.525478 39 H 2.673611 14.052484 13.176718 8.981271 9.940958 40 H 2.673770 13.255152 11.196346 8.609946 8.218244 41 H 4.593538 10.782903 8.885329 6.287627 6.417433 42 H 11.050194 5.198669 2.576495 4.789661 6.249065 43 H 11.272980 4.796780 3.545914 4.768875 7.314007 36 37 38 39 40 36 H 0.000000 37 H 5.545750 0.000000 38 H 6.634077 2.243045 0.000000 39 H 8.333349 4.693583 2.450806 0.000000 40 H 6.514246 6.336645 4.950920 4.297965 0.000000 41 H 4.097770 4.789958 4.289936 4.949507 2.475359 42 H 2.495237 7.476679 8.882301 10.717234 8.887334 43 H 3.194523 6.906369 8.551598 10.578294 9.394855 41 42 43 41 H 0.000000 42 H 6.536307 0.000000 43 H 7.010395 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202188 0.0637652 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4149404001 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000064 -0.000053 0.000034 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 2673 2478. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2333. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 2225 2132. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001007 0.000000120 -0.000000518 2 9 0.000000602 0.000001899 -0.000000491 3 9 0.000001369 -0.000000067 0.000000679 4 8 -0.000000428 0.000000012 -0.000000219 5 1 -0.000000376 0.000000102 -0.000000188 6 7 0.000000867 -0.000000170 0.000000486 7 7 0.000000056 -0.000000138 0.000000056 8 7 0.000000376 -0.000000374 0.000000403 9 7 -0.000000224 -0.000000248 -0.000000057 10 7 -0.000000661 -0.000000577 -0.000000071 11 6 0.000000375 0.000000105 0.000000114 12 6 0.000000948 -0.000000467 0.000000563 13 6 0.000000241 -0.000000682 0.000000418 14 6 0.000000055 -0.000000188 0.000000072 15 6 0.000000464 0.000000237 0.000000075 16 6 0.000000378 0.000000906 -0.000000177 17 6 0.000000791 0.000001439 -0.000000164 18 6 0.000001283 0.000001198 0.000000148 19 6 0.000001441 0.000000826 0.000000371 20 6 0.000001134 0.000000272 0.000000432 21 6 0.000000071 -0.000000294 0.000000228 22 6 -0.000000312 -0.000000131 -0.000000132 23 6 -0.000001180 0.000000041 -0.000000605 24 6 -0.000000710 -0.000000138 -0.000000270 25 6 -0.000000706 -0.000000215 -0.000000244 26 6 -0.000001190 -0.000000122 -0.000000464 27 6 -0.000001114 -0.000000036 -0.000000402 28 6 -0.000000723 -0.000000393 -0.000000091 29 6 -0.000000322 -0.000000592 0.000000238 30 6 -0.000000260 -0.000000401 0.000000075 31 6 -0.000000568 -0.000000597 -0.000000362 32 1 0.000000191 0.000000330 -0.000000032 33 1 0.000001234 -0.000000637 0.000000852 34 1 -0.000000105 0.000000965 -0.000000421 35 1 0.000001551 0.000001575 0.000000069 36 1 0.000000363 -0.000000545 0.000000375 37 1 -0.000001592 0.000000159 -0.000000810 38 1 -0.000001546 0.000000001 -0.000000755 39 1 -0.000001497 -0.000000132 -0.000000687 40 1 0.000000134 -0.000000680 0.000000313 41 1 0.000000108 -0.000000487 0.000000225 42 1 0.000000604 -0.000000847 0.000000627 43 1 -0.000000115 -0.000001027 0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001899 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000033 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 108 180 DE= -3.64D-12 DEPred=-7.95D-11 R= 4.57D-02 Trust test= 4.57D-02 RLast= 2.34D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00153 0.00277 0.00411 0.00572 0.01007 Eigenvalues --- 0.01203 0.01527 0.01562 0.01635 0.01832 Eigenvalues --- 0.01874 0.01973 0.02027 0.02073 0.02115 Eigenvalues --- 0.02135 0.02170 0.02179 0.02189 0.02218 Eigenvalues --- 0.02227 0.02235 0.02277 0.02325 0.02446 Eigenvalues --- 0.02498 0.02547 0.02588 0.02657 0.02847 Eigenvalues --- 0.03460 0.03936 0.04297 0.05354 0.05651 Eigenvalues --- 0.05828 0.05971 0.06605 0.06727 0.07562 Eigenvalues --- 0.07768 0.08684 0.09193 0.10445 0.12624 Eigenvalues --- 0.13309 0.14645 0.15658 0.15895 0.15957 Eigenvalues --- 0.15997 0.16007 0.16023 0.16055 0.16119 Eigenvalues --- 0.16699 0.17823 0.19990 0.20530 0.21496 Eigenvalues --- 0.22026 0.22500 0.22913 0.23167 0.24009 Eigenvalues --- 0.24134 0.24348 0.24515 0.24679 0.24996 Eigenvalues --- 0.25242 0.25900 0.26288 0.27634 0.28517 Eigenvalues --- 0.29518 0.29818 0.31040 0.31932 0.32442 Eigenvalues --- 0.33170 0.33959 0.34475 0.35052 0.35161 Eigenvalues --- 0.35346 0.35384 0.35429 0.35480 0.35545 Eigenvalues --- 0.35615 0.35692 0.35860 0.35992 0.36026 Eigenvalues --- 0.36122 0.36210 0.36736 0.40920 0.42394 Eigenvalues --- 0.42758 0.44126 0.44582 0.46052 0.46654 Eigenvalues --- 0.46903 0.48151 0.48398 0.49352 0.49977 Eigenvalues --- 0.51248 0.51613 0.52458 0.52831 0.53938 Eigenvalues --- 0.55123 0.56527 0.57221 0.59379 0.60707 Eigenvalues --- 0.64964 0.67692 1.40257 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-1.36299677D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71370 0.28630 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001685 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 -0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 0.00000 -0.00000 0.00000 0.00000 2.54103 R4 2.55793 0.00000 -0.00000 0.00000 0.00000 2.55793 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 -0.00000 0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 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-0.00026 0.00000 0.00000 -0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 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 0.000094 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-8.741120D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733272 5.276106 7.319214 2 9 0 -1.124131 7.878276 3.771838 3 9 0 3.834239 9.718504 3.961285 4 8 0 3.139177 5.677383 4.877620 5 1 0 3.376286 5.429702 3.957921 6 7 0 5.318358 7.406731 0.969483 7 7 0 4.494905 6.002095 2.518933 8 7 0 4.996974 7.113147 3.110068 9 7 0 2.017027 7.547523 8.471827 10 7 0 -0.448354 9.374286 15.437609 11 6 0 4.707967 6.228377 1.237029 12 6 0 5.478138 7.936529 2.169330 13 6 0 4.934105 7.260025 4.554917 14 6 0 3.530502 6.987239 5.059299 15 6 0 2.380849 8.044484 4.920575 16 6 0 1.044653 7.520210 4.566580 17 6 0 0.090938 8.347732 4.105472 18 6 0 0.283527 9.778254 4.193663 19 6 0 1.558987 10.217530 4.182538 20 6 0 2.589619 9.395834 4.384412 21 6 0 3.039710 7.615080 6.291401 22 6 0 2.290626 6.927848 7.363306 23 6 0 1.090237 5.482055 8.895668 24 6 0 1.333304 6.743642 9.357392 25 6 0 0.942631 7.293547 10.668640 26 6 0 0.246482 6.522502 11.606348 27 6 0 -0.113397 7.052213 12.832492 28 6 0 0.221000 8.374230 13.142789 29 6 0 0.916159 9.154765 12.215201 30 6 0 1.270910 8.614295 10.991165 31 6 0 -0.149446 8.927606 14.412429 32 1 0 4.413013 5.519300 0.476842 33 1 0 5.925046 8.892372 2.399106 34 1 0 0.837731 6.466643 4.694964 35 1 0 -0.579335 10.398492 4.430205 36 1 0 3.646786 8.420243 6.691234 37 1 0 0.580731 4.667184 9.387381 38 1 0 -0.020522 5.496293 11.382958 39 1 0 -0.652481 6.446807 13.551736 40 1 0 1.175156 10.179305 12.455972 41 1 0 1.809321 9.212526 10.267233 42 1 0 5.278843 8.256601 4.810857 43 1 0 5.595455 6.522482 5.016067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245942 0.000000 3 F 5.951861 5.292236 0.000000 4 O 2.845869 4.923665 4.201600 0.000000 5 H 3.744512 5.126783 4.313185 0.981536 0.000000 6 N 7.596807 7.041393 4.061747 4.797187 4.075666 7 N 5.585371 6.055030 4.040861 2.739862 1.910400 8 N 5.634126 6.204135 2.977316 2.938889 2.485854 9 N 2.562883 5.662700 5.325449 4.204161 5.167988 10 N 9.352161 11.780702 12.254187 11.749504 12.726777 11 C 6.837295 6.569687 4.512866 4.002324 3.132812 12 C 6.900954 6.794216 3.014787 4.231940 3.728408 13 C 4.671467 6.139843 2.757939 2.414676 2.476548 14 C 3.356371 4.910917 2.959341 1.379081 1.913828 15 C 3.719777 3.692168 2.415558 2.485976 2.958832 16 C 3.617622 2.337403 3.602870 2.807096 3.190173 17 C 4.739228 1.344653 3.988998 4.125378 4.396611 18 C 5.669229 2.401948 3.558809 5.043776 5.341408 19 C 5.855491 3.583282 2.339818 4.857270 5.126044 20 C 5.130160 4.058346 1.353599 3.791061 4.065826 21 C 2.869491 4.873915 3.238072 2.400695 3.214698 22 C 1.743800 5.046040 4.663073 2.909009 3.875531 23 C 1.714968 6.074449 7.058695 4.514534 5.441517 24 C 2.543188 6.206834 6.649996 4.946356 5.920684 25 C 3.989215 7.223524 7.696131 6.400993 7.377692 26 C 4.705695 8.068225 9.029585 7.372767 8.335965 27 C 6.079554 9.154203 10.069322 8.703412 9.673078 28 C 6.767523 9.479983 9.958041 9.170701 10.148294 29 C 6.299394 8.779669 8.772691 8.418675 9.386746 30 C 4.984025 7.641769 7.563672 7.035005 8.002547 31 C 8.197059 10.736540 11.212567 10.596771 11.574232 32 H 7.352428 6.861613 5.487226 4.584157 3.633283 33 H 7.406471 7.252840 2.737586 4.923439 4.573420 34 H 3.017624 2.587232 4.482404 2.439867 2.839497 35 H 6.319284 2.661154 4.490200 6.026308 6.368584 36 H 3.733831 5.619453 3.028736 3.327183 4.060482 37 H 2.444679 6.689693 8.095904 5.282433 6.154315 38 H 4.431512 8.051146 9.368430 7.234357 8.165410 39 H 6.775448 9.895351 11.082031 9.497841 10.454987 40 H 7.123141 9.273384 8.913066 9.030841 9.981010 41 H 4.918537 7.250898 6.642386 6.581313 7.521473 42 H 5.267474 6.497751 2.223919 3.351864 3.512631 43 H 4.666304 6.967002 3.798553 2.601280 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197790 6.630624 6.149571 0.000000 10 N 15.698819 14.237264 13.665014 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431814 12 C 1.321305 2.197955 1.339576 7.200839 14.602660 13 C 3.608948 2.433212 1.453655 4.892257 12.323715 14 C 4.483190 2.890336 2.442518 3.774900 11.368317 15 C 4.964556 3.795850 3.315032 3.604265 10.971817 16 C 5.587176 4.289729 4.231781 4.024576 11.128609 17 C 6.168130 5.235843 5.155989 4.838927 11.391312 18 C 6.431872 5.899136 5.522097 5.126779 11.274980 19 C 5.688337 5.399731 4.754697 5.073139 11.463730 20 C 4.802529 4.315969 3.553867 4.522286 11.463111 21 C 5.792965 4.353255 3.768779 2.409295 9.945579 22 C 7.090659 5.402204 5.044669 1.299105 8.870257 23 C 9.187262 7.247410 7.169116 2.303202 7.766191 24 C 9.310067 7.570346 7.251763 1.377653 6.860295 25 C 10.641120 8.983553 8.579176 2.458622 5.385850 26 C 11.817304 10.044951 9.752066 3.743089 4.826389 27 C 13.052227 11.344986 10.983858 4.878467 3.505832 28 C 13.232856 11.694427 11.182833 5.072184 2.591206 29 C 12.202506 10.805756 10.184532 4.219951 3.506280 30 C 10.875392 9.433793 8.845828 2.835799 4.827455 31 C 14.591872 13.099002 12.550747 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589192 16.196246 33 H 2.149191 3.226975 2.128950 7.345691 14.520849 34 H 5.902457 4.280869 4.497685 4.101674 11.203251 35 H 7.463914 6.980629 6.605412 5.586039 11.055728 36 H 6.046470 4.896412 4.044287 2.566761 9.704610 37 H 10.040480 8.017377 8.055470 3.346273 7.734409 38 H 11.857229 9.960716 9.809699 4.102906 5.626906 39 H 13.960138 12.182615 11.890701 5.843229 3.488311 40 H 12.521689 11.278943 10.552418 4.848550 3.489127 41 H 10.100614 8.806554 8.111322 2.457409 5.644116 42 H 3.934462 3.309119 2.068724 4.954285 12.123444 43 H 4.151327 2.778073 2.083241 5.079186 12.380184 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070877 3.611974 1.516218 0.000000 15 C 4.720406 4.144177 2.695960 1.568029 0.000000 16 C 5.116113 5.057264 3.898163 2.589647 1.478376 17 C 5.834089 5.739308 4.984113 3.819860 2.449499 18 C 6.396794 5.871443 5.300930 4.368287 2.816579 19 C 5.874133 4.961422 4.502991 3.884631 2.437680 20 C 4.942287 3.921696 3.176061 2.672463 1.468741 21 C 5.500245 4.800075 2.594257 1.467357 1.580396 22 C 6.622995 6.176977 3.871094 2.617110 2.687369 23 C 8.502924 8.397722 6.064538 4.789384 4.902355 24 C 8.808753 8.382771 6.024631 4.833283 4.740768 25 C 10.211152 9.655181 7.301411 6.185112 5.972657 26 C 11.292215 10.882417 8.499437 7.339252 7.181331 27 C 12.584873 12.072709 9.697356 8.585148 8.354897 28 C 12.902894 12.175627 9.859329 8.844171 8.507555 29 C 11.977555 11.100237 8.855161 7.920852 7.522606 30 C 10.613629 9.797188 7.528501 6.552870 6.197476 31 C 14.299351 13.510936 11.215786 10.236605 9.862940 32 H 1.080589 3.137197 4.464567 4.892094 5.500274 33 H 3.150964 1.079889 2.879938 4.054627 4.431485 34 H 5.195461 5.483864 4.174848 2.766726 2.218490 35 H 7.452636 6.918510 6.345356 5.378026 3.813725 36 H 5.973168 4.902596 2.750845 2.174911 2.208852 37 H 9.268206 9.315228 7.001957 5.728534 5.882086 38 H 11.217595 11.003679 8.618656 7.404145 7.349984 39 H 13.432577 13.013951 10.621395 9.482136 9.287120 40 H 12.407871 11.373684 9.223804 8.393314 7.924226 41 H 9.942428 8.981338 6.797580 5.919202 5.502520 42 H 4.148715 2.668300 1.085132 2.174787 2.907818 43 H 3.892975 3.180755 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743037 4.083671 3.662321 2.647692 22 C 3.118496 4.179496 4.711677 4.634068 3.879969 23 C 4.785097 5.670687 6.420043 6.697615 6.157698 24 C 4.861919 5.630208 6.080707 6.236821 5.774337 25 C 6.107121 6.701632 6.966601 7.141365 6.828155 26 C 7.154777 7.721321 8.096245 8.395764 8.118047 27 C 8.359749 8.825022 9.067427 9.361507 9.174362 28 C 8.657893 9.038292 9.058811 9.245219 9.130345 29 C 7.822384 8.191459 8.070566 8.128122 8.011232 30 C 6.521005 6.991149 6.966761 7.000768 6.782255 31 C 10.017354 10.326055 10.263247 10.451474 10.405904 32 H 5.663519 6.312473 7.000436 6.629556 5.798395 33 H 5.513530 6.102879 5.985980 4.898892 3.914075 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477832 4.397213 4.403813 3.725950 2.718604 37 H 5.620952 6.456385 7.292878 7.671618 7.171155 38 H 7.189843 7.816965 8.373387 8.753912 8.426085 39 H 9.206818 9.664270 9.977384 10.338802 10.161093 40 H 8.326483 8.617485 8.319952 8.282421 8.231926 41 H 5.995507 6.455077 6.287794 6.172214 5.937176 42 H 4.304685 5.236434 5.258283 4.251748 2.951548 43 H 4.680523 5.870301 6.284344 5.535452 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365238 0.000000 25 C 4.864294 3.588323 2.539039 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331457 7.342473 9.050904 9.478807 10.911657 33 H 5.010648 6.458455 8.786977 8.609232 9.786006 34 H 2.952326 3.073054 4.321931 4.696866 6.031549 35 H 4.930408 5.374489 6.848298 6.425985 7.132682 36 H 1.084756 2.125581 4.475312 3.907887 4.939803 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869495 5.064266 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457908 3.726152 4.039144 2.673909 2.143539 42 H 2.759941 4.148496 6.475200 6.207036 7.351451 43 H 3.058116 4.073787 6.035792 6.087852 7.361718 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717610 32 H 11.926118 13.247653 13.643673 12.776293 11.401877 33 H 11.074099 12.194447 12.175030 11.023317 9.775571 34 H 6.936852 8.213824 8.682453 7.986621 6.666498 35 H 8.197701 9.056110 8.980384 8.024308 7.046486 36 H 6.270712 7.329770 7.304840 6.205647 4.916487 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631944 9.740300 9.747652 8.640835 7.374800 43 H 8.487833 9.693715 9.917528 8.980660 7.666757 31 32 33 34 35 31 C 0.000000 32 H 15.054340 0.000000 33 H 13.461821 4.166409 0.000000 34 H 10.072734 5.610050 6.085713 0.000000 35 H 10.099164 8.022414 6.978591 4.187793 0.000000 36 H 8.618911 6.900815 4.882186 3.961368 5.185154 37 H 6.628382 9.737053 9.759606 5.032184 7.665979 38 H 4.579107 11.772856 11.295696 6.812301 8.525527 39 H 2.673611 14.052486 13.176715 8.981288 9.941001 40 H 2.673770 13.255147 11.196348 8.609933 8.218225 41 H 4.593538 10.782898 8.885332 6.287610 6.417406 42 H 11.050192 5.198669 2.576495 4.789661 6.249067 43 H 11.272982 4.796781 3.545913 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634072 2.243046 0.000000 39 H 8.333344 4.693583 2.450806 0.000000 40 H 6.514250 6.336645 4.950920 4.297964 0.000000 41 H 4.097775 4.789958 4.289936 4.949507 2.475359 42 H 2.495238 7.476680 8.882291 10.717226 8.887341 43 H 3.194526 6.906372 8.551583 10.578283 9.394870 41 42 43 41 H 0.000000 42 H 6.536316 0.000000 43 H 7.010414 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202189 0.0637652 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4150219154 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000020 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 933. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2342 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3308 319. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001047 -0.000000042 -0.000000509 2 9 0.000000728 0.000001947 -0.000000430 3 9 0.000001229 -0.000000162 0.000000694 4 8 -0.000000474 0.000000005 -0.000000227 5 1 -0.000000382 0.000000057 -0.000000230 6 7 0.000000912 -0.000000090 0.000000313 7 7 0.000000147 0.000000038 0.000000110 8 7 0.000000378 -0.000000480 0.000000289 9 7 -0.000000367 -0.000000225 0.000000143 10 7 -0.000000624 -0.000000612 -0.000000141 11 6 0.000000302 -0.000000053 0.000000250 12 6 0.000000854 -0.000000448 0.000000822 13 6 0.000000259 -0.000000644 0.000000295 14 6 0.000000089 -0.000000257 0.000000060 15 6 0.000000648 0.000000382 0.000000145 16 6 0.000000290 0.000000865 -0.000000197 17 6 0.000000535 0.000001395 -0.000000279 18 6 0.000001384 0.000001315 0.000000109 19 6 0.000001495 0.000000618 0.000000437 20 6 0.000001200 0.000000490 0.000000325 21 6 0.000000176 -0.000000217 0.000000158 22 6 -0.000000375 -0.000000143 -0.000000046 23 6 -0.000001117 0.000000137 -0.000000548 24 6 -0.000000711 -0.000000128 -0.000000389 25 6 -0.000000725 -0.000000236 -0.000000275 26 6 -0.000001162 -0.000000110 -0.000000565 27 6 -0.000001197 -0.000000279 -0.000000496 28 6 -0.000000680 -0.000000431 -0.000000179 29 6 -0.000000160 -0.000000469 0.000000053 30 6 -0.000000233 -0.000000474 0.000000027 31 6 -0.000000717 -0.000000414 0.000000053 32 1 0.000000211 0.000000314 -0.000000067 33 1 0.000001248 -0.000000624 0.000000834 34 1 -0.000000103 0.000000866 -0.000000426 35 1 0.000001522 0.000001578 0.000000115 36 1 0.000000378 -0.000000528 0.000000407 37 1 -0.000001544 0.000000181 -0.000000834 38 1 -0.000001591 0.000000049 -0.000000756 39 1 -0.000001563 -0.000000124 -0.000000669 40 1 0.000000186 -0.000000663 0.000000361 41 1 0.000000141 -0.000000513 0.000000277 42 1 0.000000593 -0.000000866 0.000000632 43 1 -0.000000133 -0.000001007 0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001947 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000049 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 108 181 DE= -1.82D-12 DEPred=-8.74D-12 R= 2.08D-01 Trust test= 2.08D-01 RLast= 6.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00230 0.00273 0.00391 0.00555 0.01001 Eigenvalues --- 0.01202 0.01526 0.01555 0.01637 0.01832 Eigenvalues --- 0.01873 0.01973 0.02022 0.02074 0.02115 Eigenvalues --- 0.02135 0.02170 0.02179 0.02188 0.02217 Eigenvalues --- 0.02227 0.02235 0.02276 0.02323 0.02447 Eigenvalues --- 0.02498 0.02548 0.02588 0.02657 0.02847 Eigenvalues --- 0.03496 0.03940 0.04330 0.05332 0.05651 Eigenvalues --- 0.05820 0.05971 0.06609 0.06728 0.07561 Eigenvalues --- 0.07769 0.08674 0.09192 0.10432 0.12606 Eigenvalues --- 0.13313 0.14624 0.15623 0.15896 0.15956 Eigenvalues --- 0.15997 0.16007 0.16023 0.16056 0.16117 Eigenvalues --- 0.16669 0.17827 0.19955 0.20480 0.21488 Eigenvalues --- 0.22027 0.22505 0.22913 0.23147 0.24008 Eigenvalues --- 0.24130 0.24345 0.24507 0.24679 0.24995 Eigenvalues --- 0.25236 0.25899 0.26284 0.27580 0.28507 Eigenvalues --- 0.29506 0.29818 0.31054 0.31924 0.32458 Eigenvalues --- 0.33170 0.33960 0.34466 0.35052 0.35161 Eigenvalues --- 0.35344 0.35382 0.35429 0.35480 0.35545 Eigenvalues --- 0.35614 0.35684 0.35856 0.35991 0.36025 Eigenvalues --- 0.36127 0.36208 0.36736 0.40917 0.42392 Eigenvalues --- 0.42757 0.44125 0.44594 0.46051 0.46602 Eigenvalues --- 0.46903 0.48156 0.48395 0.49351 0.49929 Eigenvalues --- 0.51238 0.51587 0.52479 0.52834 0.53939 Eigenvalues --- 0.54997 0.56498 0.57237 0.59380 0.60701 Eigenvalues --- 0.64959 0.67691 1.39801 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-4.83693128D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29853273D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003609 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 -0.00000 0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 -0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96314 0.00000 0.00000 -0.00000 -0.00000 2.96314 R22 2.77290 0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98651 0.00000 0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 0.00000 0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 -0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 -0.00000 0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 0.00000 0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 -0.00000 0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 0.00000 0.00000 2.70926 R45 2.61590 0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 -0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79617 0.00000 0.00000 0.00000 0.00000 1.79617 A5 1.90787 0.00000 0.00000 0.00000 0.00000 1.90787 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 -0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 -0.00000 0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 -0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 -0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 -0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93104 0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88966 0.00000 0.00000 -0.00000 -0.00000 1.88966 A17 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A18 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A19 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A20 1.90505 -0.00000 0.00000 -0.00000 -0.00000 1.90505 A21 1.97114 0.00000 0.00000 0.00000 0.00000 1.97115 A22 2.00502 -0.00000 0.00000 0.00000 0.00000 2.00502 A23 2.00656 -0.00000 0.00000 0.00000 0.00000 2.00656 A24 2.12703 -0.00000 0.00000 -0.00000 -0.00000 2.12703 A25 2.10828 -0.00000 0.00000 -0.00000 -0.00000 2.10828 A26 2.03169 0.00000 0.00000 0.00000 0.00000 2.03169 A27 2.15129 -0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94695 -0.00000 0.00000 -0.00000 -0.00000 1.94695 A29 2.08076 -0.00000 0.00000 -0.00000 -0.00000 2.08076 A30 2.10293 0.00000 0.00000 0.00000 0.00000 2.10293 A31 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A32 2.08294 -0.00000 0.00000 -0.00000 -0.00000 2.08294 A33 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10749 -0.00000 0.00000 0.00000 0.00000 2.10749 A35 2.07241 0.00000 0.00000 0.00000 0.00000 2.07241 A36 2.08697 -0.00000 0.00000 -0.00000 -0.00000 2.08697 A37 2.03479 0.00000 0.00000 -0.00000 -0.00000 2.03479 A38 2.06154 -0.00000 0.00000 0.00000 0.00000 2.06154 A39 2.17201 0.00000 0.00000 0.00000 0.00000 2.17201 A40 2.12803 0.00000 0.00000 0.00000 0.00000 2.12804 A41 2.05346 0.00000 0.00000 0.00000 0.00000 2.05346 A42 2.11350 0.00000 0.00000 0.00000 0.00000 2.11350 A43 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A44 2.18929 0.00000 0.00000 -0.00000 -0.00000 2.18929 A45 2.02629 -0.00000 0.00000 0.00000 0.00000 2.02629 A46 2.14644 -0.00000 0.00000 -0.00000 -0.00000 2.14644 A47 1.92981 0.00000 0.00000 0.00000 0.00000 1.92981 A48 1.94080 0.00000 0.00000 -0.00000 -0.00000 1.94080 A49 1.98896 0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19489 0.00000 0.00000 -0.00000 -0.00000 2.19489 A51 2.09906 -0.00000 0.00000 0.00000 0.00000 2.09906 A52 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A53 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A54 2.24915 -0.00000 0.00000 0.00000 0.00000 2.24915 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07772 -0.00000 0.00000 -0.00000 -0.00000 2.07772 A57 2.21202 0.00000 0.00000 -0.00000 -0.00000 2.21202 A58 2.12018 0.00000 0.00000 -0.00000 -0.00000 2.12018 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07434 0.00000 0.00000 0.00000 0.00000 2.07434 A61 2.10873 0.00000 0.00000 -0.00000 -0.00000 2.10873 A62 2.10157 -0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A67 2.09400 -0.00000 0.00000 0.00000 0.00000 2.09400 A68 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A71 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A72 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 0.00000 -0.00000 -0.00000 2.07645 A75 2.09790 -0.00000 0.00000 0.00000 0.00000 2.09790 A76 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00920 0.00000 0.00000 0.00000 0.00000 0.00920 D2 3.12517 0.00000 0.00000 0.00000 0.00000 3.12517 D3 -0.00783 -0.00000 0.00000 0.00000 0.00000 -0.00783 D4 3.14005 -0.00000 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-2.56368 D41 2.45032 0.00000 0.00000 0.00000 0.00000 2.45033 D42 -0.07523 0.00000 0.00000 0.00000 0.00000 -0.07522 D43 0.10052 -0.00000 0.00000 -0.00000 -0.00000 0.10052 D44 2.67384 -0.00000 0.00000 -0.00000 -0.00000 2.67384 D45 -2.36174 -0.00000 0.00000 -0.00000 -0.00000 -2.36174 D46 0.21157 -0.00000 0.00000 -0.00000 -0.00000 0.21157 D47 -2.85263 -0.00000 0.00000 -0.00001 -0.00001 -2.85264 D48 0.30340 -0.00000 0.00000 -0.00001 -0.00001 0.30340 D49 -0.25728 -0.00000 0.00000 -0.00000 -0.00000 -0.25728 D50 2.89876 -0.00000 0.00000 -0.00000 -0.00000 2.89875 D51 2.32185 -0.00000 0.00000 -0.00001 -0.00001 2.32185 D52 -0.80530 0.00000 0.00000 -0.00001 -0.00001 -0.80530 D53 0.03046 0.00000 0.00000 0.00001 0.00001 0.03047 D54 3.04216 -0.00000 0.00000 0.00001 0.00001 3.04217 D55 -2.52106 0.00000 0.00000 0.00001 0.00001 -2.52105 D56 0.49064 0.00000 0.00000 0.00000 0.00000 0.49065 D57 1.19109 0.00000 0.00000 0.00001 0.00001 1.19110 D58 -2.08039 0.00000 0.00000 0.00001 0.00001 -2.08039 D59 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0.00000 0.00000 0.00015 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14150 D97 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14123 0.00000 0.00000 0.00001 0.00001 3.14123 D100 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00024 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D103 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D104 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.403736D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733287 5.276106 7.319218 2 9 0 -1.124141 7.878248 3.771847 3 9 0 3.834215 9.718508 3.961264 4 8 0 3.139189 5.677386 4.877623 5 1 0 3.376303 5.429702 3.957926 6 7 0 5.318360 7.406730 0.969482 7 7 0 4.494924 6.002093 2.518939 8 7 0 4.996978 7.113156 3.110068 9 7 0 2.017024 7.547529 8.471824 10 7 0 -0.448343 9.374282 15.437614 11 6 0 4.707985 6.228369 1.237035 12 6 0 5.478131 7.936538 2.169325 13 6 0 4.934105 7.260042 4.554916 14 6 0 3.530503 6.987246 5.059297 15 6 0 2.380843 8.044482 4.920571 16 6 0 1.044649 7.520197 4.566580 17 6 0 0.090926 8.347713 4.105476 18 6 0 0.283505 9.778236 4.193667 19 6 0 1.558962 10.217519 4.182535 20 6 0 2.589602 9.395832 4.384403 21 6 0 3.039708 7.615087 6.291398 22 6 0 2.290629 6.927852 7.363305 23 6 0 1.090250 5.482055 8.895671 24 6 0 1.333307 6.743646 9.357391 25 6 0 0.942631 7.293550 10.668639 26 6 0 0.246426 6.522525 11.606320 27 6 0 -0.113451 7.052233 12.832466 28 6 0 0.221004 8.374230 13.142790 29 6 0 0.916218 9.154746 12.215227 30 6 0 1.270966 8.614278 10.991189 31 6 0 -0.149438 8.927603 14.412432 32 1 0 4.413041 5.519283 0.476852 33 1 0 5.925026 8.892389 2.399095 34 1 0 0.837736 6.466629 4.694965 35 1 0 -0.579359 10.398468 4.430216 36 1 0 3.646778 8.420256 6.691230 37 1 0 0.580755 4.667180 9.387389 38 1 0 -0.020629 5.496334 11.382907 39 1 0 -0.652579 6.446843 13.551690 40 1 0 1.175260 10.179270 12.456019 41 1 0 1.809419 9.212494 10.267277 42 1 0 5.278832 8.256623 4.810849 43 1 0 5.595461 6.522509 5.016071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245939 0.000000 3 F 5.951864 5.292233 0.000000 4 O 2.845869 4.923668 4.201600 0.000000 5 H 3.744513 5.126792 4.313184 0.981536 0.000000 6 N 7.596806 7.041406 4.061745 4.797185 4.075663 7 N 5.585371 6.055050 4.040864 2.739861 1.910400 8 N 5.634125 6.204144 2.977317 2.938888 2.485853 9 N 2.562883 5.662692 5.325457 4.204161 5.167989 10 N 9.352161 11.780702 12.254200 11.749504 12.726778 11 C 6.837294 6.569708 4.512867 4.002323 3.132810 12 C 6.900953 6.794223 3.014784 4.231937 3.728405 13 C 4.671467 6.139847 2.757940 2.414677 2.476547 14 C 3.356371 4.910919 2.959343 1.379081 1.913828 15 C 3.719777 3.692169 2.415559 2.485976 2.958835 16 C 3.617621 2.337403 3.602868 2.807097 3.190179 17 C 4.739225 1.344653 3.988997 4.125380 4.396620 18 C 5.669225 2.401949 3.558809 5.043778 5.341416 19 C 5.855488 3.583280 2.339818 4.857270 5.126049 20 C 5.130161 4.058346 1.353599 3.791062 4.065829 21 C 2.869491 4.873913 3.238078 2.400696 3.214700 22 C 1.743800 5.046035 4.663079 2.909009 3.875532 23 C 1.714968 6.074442 7.058701 4.514534 5.441517 24 C 2.543188 6.206824 6.650003 4.946356 5.920684 25 C 3.989215 7.223514 7.696139 6.400993 7.377693 26 C 4.705695 8.068172 9.029586 7.372768 8.335966 27 C 6.079554 9.154158 10.069326 8.703413 9.673079 28 C 6.767523 9.479978 9.958052 9.170701 10.148294 29 C 6.299393 8.779703 8.772710 8.418674 9.386745 30 C 4.984025 7.641805 7.563691 7.035004 8.002547 31 C 8.197059 10.736538 11.212579 10.596771 11.574232 32 H 7.352428 6.861640 5.487228 4.584156 3.633281 33 H 7.406469 7.252840 2.737579 4.923437 4.573417 34 H 3.017625 2.587233 4.482402 2.439867 2.839501 35 H 6.319277 2.661155 4.490200 6.026308 6.368592 36 H 3.733831 5.619451 3.028746 3.327183 4.060482 37 H 2.444679 6.689689 8.095910 5.282432 6.154315 38 H 4.431512 8.051055 9.368424 7.234359 8.165411 39 H 6.775448 9.895283 11.082030 9.497842 10.454988 40 H 7.123141 9.273445 8.913092 9.030839 9.981010 41 H 4.918536 7.250972 6.642413 6.581310 7.521472 42 H 5.267474 6.497750 2.223921 3.351864 3.512631 43 H 4.666303 6.967006 3.798555 2.601283 2.690456 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197792 6.630626 6.149572 0.000000 10 N 15.698822 14.237265 13.665014 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830941 15.431816 12 C 1.321305 2.197955 1.339576 7.200839 14.602661 13 C 3.608948 2.433211 1.453655 4.892257 12.323712 14 C 4.483190 2.890338 2.442518 3.774901 11.368317 15 C 4.964559 3.795857 3.315034 3.604265 10.971821 16 C 5.587182 4.289740 4.231786 4.024574 11.128614 17 C 6.168143 5.235861 5.155998 4.838920 11.391313 18 C 6.431888 5.899154 5.522107 5.126770 11.274978 19 C 5.688350 5.399745 4.754704 5.073133 11.463732 20 C 4.802535 4.315979 3.553871 4.522287 11.463117 21 C 5.792967 4.353257 3.768780 2.409296 9.945579 22 C 7.090660 5.402206 5.044669 1.299105 8.870257 23 C 9.187261 7.247410 7.169115 2.303202 7.766191 24 C 9.310067 7.570346 7.251763 1.377652 6.860294 25 C 10.641121 8.983554 8.579176 2.458621 5.385850 26 C 11.817304 10.044953 9.752071 3.743089 4.826389 27 C 13.052228 11.344988 10.983862 4.878467 3.505832 28 C 13.232858 11.694427 11.182833 5.072183 2.591206 29 C 12.202508 10.805756 10.184528 4.219951 3.506281 30 C 10.875394 9.433792 8.845824 2.835799 4.827456 31 C 14.591874 13.099003 12.550747 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589195 16.196250 33 H 2.149191 3.226975 2.128950 7.345691 14.520849 34 H 5.902458 4.280877 4.497686 4.101675 11.203257 35 H 7.463932 6.980648 6.605422 5.586024 11.055720 36 H 6.046472 4.896414 4.044288 2.566762 9.704609 37 H 10.040478 8.017376 8.055469 3.346273 7.734409 38 H 11.857228 9.960720 9.809707 4.102906 5.626906 39 H 13.960139 12.182618 11.890708 5.843229 3.488311 40 H 12.521693 11.278942 10.552411 4.848549 3.489127 41 H 10.100617 8.806552 8.111313 2.457409 5.644117 42 H 3.934461 3.309119 2.068723 4.954286 12.123442 43 H 4.151327 2.778071 2.083241 5.079184 12.380175 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070878 3.611973 1.516218 0.000000 15 C 4.720413 4.144177 2.695959 1.568028 0.000000 16 C 5.116124 5.057265 3.898164 2.589648 1.478377 17 C 5.834107 5.739314 4.984116 3.819861 2.449500 18 C 6.396816 5.871452 5.300932 4.368287 2.816579 19 C 5.874150 4.961428 4.502991 3.884630 2.437678 20 C 4.942297 3.921697 3.176061 2.672463 1.468742 21 C 5.500248 4.800075 2.594257 1.467357 1.580395 22 C 6.622996 6.176977 3.871094 2.617111 2.687369 23 C 8.502923 8.397721 6.064538 4.789384 4.902355 24 C 8.808754 8.382771 6.024631 4.833283 4.740768 25 C 10.211154 9.655181 7.301410 6.185113 5.972657 26 C 11.292215 10.882419 8.499445 7.339254 7.181318 27 C 12.584873 12.072711 9.697363 8.585149 8.354887 28 C 12.902896 12.175627 9.859327 8.844171 8.507557 29 C 11.977558 11.100235 8.855150 7.920851 7.522621 30 C 10.613632 9.797186 7.528490 6.552868 6.197491 31 C 14.299354 13.510937 11.215783 10.236605 9.862943 32 H 1.080589 3.137197 4.464567 4.892095 5.500282 33 H 3.150964 1.079889 2.879938 4.054625 4.431481 34 H 5.195467 5.483863 4.174848 2.766726 2.218490 35 H 7.452660 6.918519 6.345357 5.378024 3.813724 36 H 5.973171 4.902597 2.750844 2.174912 2.208852 37 H 9.268204 9.315226 7.001956 5.728534 5.882087 38 H 11.217593 11.003684 8.618673 7.404148 7.349960 39 H 13.432577 13.013955 10.621407 9.482139 9.287105 40 H 12.407875 11.373681 9.223786 8.393311 7.924249 41 H 9.942433 8.981333 6.797558 5.919199 5.502549 42 H 4.148715 2.668300 1.085132 2.174787 2.907815 43 H 3.892974 3.180756 1.092709 2.117050 3.557990 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411876 1.446120 0.000000 19 C 2.772644 2.378497 1.349031 0.000000 20 C 2.436816 2.723919 2.345356 1.333469 0.000000 21 C 2.638988 3.743035 4.083668 3.662317 2.647693 22 C 3.118494 4.179491 4.711670 4.634064 3.879970 23 C 4.785095 5.670680 6.420036 6.697610 6.157698 24 C 4.861915 5.630200 6.080696 6.236814 5.774338 25 C 6.107119 6.701624 6.966590 7.141359 6.828156 26 C 7.154750 7.721279 8.096200 8.395733 8.118033 27 C 8.359728 8.824987 9.067388 9.361480 9.174351 28 C 8.657895 9.038289 9.058805 9.245216 9.130349 29 C 7.822407 8.191488 8.070594 8.128146 8.011251 30 C 6.521030 6.991180 6.966792 7.000793 6.782275 31 C 10.017357 10.326054 10.263244 10.451474 10.405909 32 H 5.663533 6.312497 7.000462 6.629577 5.798407 33 H 5.513527 6.102880 5.985981 4.898892 3.914072 34 H 1.081343 2.108008 3.394881 3.853820 3.427202 35 H 3.307634 2.181819 1.088659 2.160210 3.324107 36 H 3.477832 4.397211 4.403809 3.725947 2.718606 37 H 5.620952 6.456382 7.292874 7.671615 7.171156 38 H 7.189795 7.816893 8.373312 8.753860 8.426058 39 H 9.206784 9.664216 9.977326 10.338761 10.161074 40 H 8.326522 8.617537 8.320007 8.282465 8.231957 41 H 5.995555 6.455142 6.287863 6.172268 5.937214 42 H 4.304683 5.236433 5.258280 4.251744 2.951544 43 H 4.680525 5.870303 6.284344 5.535450 4.205969 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365237 0.000000 25 C 4.864294 3.588323 2.539039 1.474582 0.000000 26 C 6.102828 4.727180 3.023613 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269106 2.794645 29 C 6.478542 5.512641 4.953625 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331460 7.342475 9.050903 9.478808 10.911659 33 H 5.010647 6.458454 8.786976 8.609232 9.786006 34 H 2.952327 3.073055 4.321931 4.696866 6.031549 35 H 4.930401 5.374478 6.848285 6.425968 7.132664 36 H 1.084756 2.125581 4.475312 3.907888 4.939804 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.307000 4.852665 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457907 3.726151 4.039144 2.673908 2.143539 42 H 2.759941 4.148496 6.475200 6.207037 7.351452 43 H 3.058114 4.073785 6.035790 6.087850 7.361715 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398512 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716904 2.452468 1.433681 2.452535 3.717610 32 H 11.926116 13.247652 13.643676 12.776300 11.401883 33 H 11.074103 12.194450 12.175030 11.023314 9.775567 34 H 6.936830 8.213807 8.682457 7.986644 6.666523 35 H 8.197642 9.056057 8.980372 8.024338 7.046518 36 H 6.270717 7.329774 7.304839 6.205641 4.916480 37 H 2.911655 4.247230 5.289109 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631955 9.740309 9.747651 8.640824 7.374789 43 H 8.487848 9.693725 9.917521 8.980637 7.666733 31 32 33 34 35 31 C 0.000000 32 H 15.054344 0.000000 33 H 13.461821 4.166409 0.000000 34 H 10.072739 5.610058 6.085709 0.000000 35 H 10.099154 8.022444 6.978593 4.187793 0.000000 36 H 8.618911 6.900819 4.882187 3.961369 5.185146 37 H 6.628382 9.737052 9.759605 5.032187 7.665970 38 H 4.579107 11.772851 11.295702 6.812257 8.525434 39 H 2.673611 14.052483 13.176721 8.981259 9.940925 40 H 2.673770 13.255156 11.196341 8.609970 8.218287 41 H 4.593538 10.782907 8.885324 6.287655 6.417482 42 H 11.050191 5.198669 2.576494 4.789660 6.249063 43 H 11.272974 4.796779 3.545915 4.768876 7.314006 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634081 2.243045 0.000000 39 H 8.333351 4.693583 2.450806 0.000000 40 H 6.514240 6.336644 4.950920 4.297965 0.000000 41 H 4.097761 4.789958 4.289936 4.949507 2.475359 42 H 2.495237 7.476680 8.882310 10.717240 8.887322 43 H 3.194521 6.906369 8.551614 10.578304 9.394834 41 42 43 41 H 0.000000 42 H 6.536293 0.000000 43 H 7.010371 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202186 0.0637651 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4147733819 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000038 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1132. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3206 3079. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1132. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1958 718. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000963 0.000000217 -0.000000534 2 9 0.000000533 0.000001887 -0.000000504 3 9 0.000001383 -0.000000054 0.000000674 4 8 -0.000000416 0.000000000 -0.000000208 5 1 -0.000000390 0.000000096 -0.000000187 6 7 0.000000856 -0.000000171 0.000000622 7 7 -0.000000015 -0.000000236 0.000000043 8 7 0.000000423 -0.000000326 0.000000393 9 7 -0.000000161 -0.000000282 -0.000000220 10 7 -0.000000634 -0.000000617 -0.000000169 11 6 0.000000416 0.000000163 0.000000061 12 6 0.000000970 -0.000000438 0.000000415 13 6 0.000000245 -0.000000683 0.000000460 14 6 0.000000004 -0.000000210 0.000000127 15 6 0.000000324 0.000000302 0.000000036 16 6 0.000000426 0.000000925 -0.000000169 17 6 0.000000942 0.000001353 -0.000000106 18 6 0.000001231 0.000001159 0.000000140 19 6 0.000001565 0.000000916 0.000000355 20 6 0.000001060 0.000000150 0.000000474 21 6 0.000000028 -0.000000315 0.000000260 22 6 -0.000000285 -0.000000113 -0.000000155 23 6 -0.000001204 -0.000000022 -0.000000623 24 6 -0.000000728 -0.000000107 -0.000000206 25 6 -0.000000715 -0.000000196 -0.000000220 26 6 -0.000001192 -0.000000133 -0.000000470 27 6 -0.000001133 -0.000000119 -0.000000424 28 6 -0.000000701 -0.000000427 -0.000000156 29 6 -0.000000280 -0.000000549 0.000000165 30 6 -0.000000252 -0.000000403 0.000000057 31 6 -0.000000647 -0.000000486 -0.000000097 32 1 0.000000187 0.000000335 -0.000000011 33 1 0.000001227 -0.000000675 0.000000857 34 1 -0.000000096 0.000001040 -0.000000427 35 1 0.000001523 0.000001598 0.000000070 36 1 0.000000360 -0.000000557 0.000000372 37 1 -0.000001603 0.000000138 -0.000000789 38 1 -0.000001535 -0.000000006 -0.000000749 39 1 -0.000001494 -0.000000139 -0.000000670 40 1 0.000000128 -0.000000662 0.000000319 41 1 0.000000099 -0.000000485 0.000000225 42 1 0.000000614 -0.000000825 0.000000629 43 1 -0.000000102 -0.000001042 0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001887 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000043 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 108 182 DE= 3.18D-12 DEPred=-2.40D-11 R=-1.32D-01 Trust test=-1.32D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00172 0.00279 0.00402 0.00576 0.01006 Eigenvalues --- 0.01205 0.01531 0.01565 0.01637 0.01832 Eigenvalues --- 0.01874 0.01974 0.02027 0.02074 0.02115 Eigenvalues --- 0.02135 0.02170 0.02179 0.02190 0.02218 Eigenvalues --- 0.02227 0.02235 0.02279 0.02326 0.02447 Eigenvalues --- 0.02498 0.02548 0.02589 0.02657 0.02848 Eigenvalues --- 0.03473 0.03936 0.04312 0.05354 0.05652 Eigenvalues --- 0.05831 0.05971 0.06606 0.06728 0.07564 Eigenvalues --- 0.07774 0.08687 0.09192 0.10456 0.12631 Eigenvalues --- 0.13309 0.14641 0.15656 0.15895 0.15957 Eigenvalues --- 0.15997 0.16007 0.16023 0.16055 0.16120 Eigenvalues --- 0.16703 0.17822 0.19994 0.20538 0.21496 Eigenvalues --- 0.22026 0.22500 0.22913 0.23172 0.24009 Eigenvalues --- 0.24137 0.24349 0.24519 0.24678 0.24995 Eigenvalues --- 0.25244 0.25901 0.26283 0.27625 0.28515 Eigenvalues --- 0.29519 0.29818 0.31030 0.31942 0.32449 Eigenvalues --- 0.33170 0.33960 0.34479 0.35052 0.35161 Eigenvalues --- 0.35347 0.35387 0.35429 0.35480 0.35545 Eigenvalues --- 0.35615 0.35702 0.35865 0.35996 0.36029 Eigenvalues --- 0.36115 0.36209 0.36736 0.40922 0.42399 Eigenvalues --- 0.42758 0.44136 0.44582 0.46051 0.46652 Eigenvalues --- 0.46903 0.48163 0.48402 0.49353 0.49982 Eigenvalues --- 0.51244 0.51626 0.52455 0.52828 0.53927 Eigenvalues --- 0.55121 0.56538 0.57215 0.59394 0.60705 Eigenvalues --- 0.64975 0.67692 1.40493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-2.88753762D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55015 0.44985 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001499 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 -0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 0.00000 0.00000 -0.00000 0.00000 3.24082 R3 2.54103 0.00000 0.00000 -0.00000 0.00000 2.54103 R4 2.55793 0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 -0.00000 -0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 -0.00000 -0.00000 0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 -0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 -0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00000 -0.00000 0.00000 2.53143 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 -0.00000 -0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 -0.00000 -0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 0.00000 -0.00000 0.00000 0.00000 2.86524 R19 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96314 0.00000 0.00000 0.00000 0.00000 2.96314 R22 2.77290 -0.00000 -0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 -0.00000 -0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 -0.00000 -0.00000 -0.00000 -0.00000 2.77552 R25 2.98651 -0.00000 0.00000 0.00000 0.00000 2.98651 R26 2.54025 -0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 -0.00000 -0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 0.00000 0.00000 0.00000 0.00000 2.05727 R31 2.51989 0.00000 0.00000 0.00000 0.00000 2.51989 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64456 0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 0.00000 0.00000 -0.00000 0.00000 2.64303 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64280 -0.00000 -0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 -0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 -0.00000 -0.00000 0.00000 -0.00000 2.70926 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55365 0.00000 0.00000 -0.00000 0.00000 1.55365 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 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-0.00026 0.00000 0.00000 -0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 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 0.000083 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.268744D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733278 5.276107 7.319215 2 9 0 -1.124136 7.878257 3.771839 3 9 0 3.834225 9.718507 3.961275 4 8 0 3.139184 5.677385 4.877622 5 1 0 3.376296 5.429702 3.957925 6 7 0 5.318360 7.406731 0.969483 7 7 0 4.494915 6.002095 2.518937 8 7 0 4.996976 7.113153 3.110069 9 7 0 2.017026 7.547527 8.471826 10 7 0 -0.448345 9.374283 15.437614 11 6 0 4.707977 6.228374 1.237033 12 6 0 5.478135 7.936535 2.169328 13 6 0 4.934105 7.260035 4.554917 14 6 0 3.530502 6.987243 5.059298 15 6 0 2.380845 8.044483 4.920572 16 6 0 1.044651 7.520201 4.566579 17 6 0 0.090931 8.347719 4.105471 18 6 0 0.283514 9.778242 4.193661 19 6 0 1.558972 10.217523 4.182533 20 6 0 2.589609 9.395832 4.384406 21 6 0 3.039708 7.615084 6.291399 22 6 0 2.290627 6.927851 7.363305 23 6 0 1.090242 5.482056 8.895669 24 6 0 1.333305 6.743645 9.357391 25 6 0 0.942631 7.293549 10.668640 26 6 0 0.246449 6.522516 11.606332 27 6 0 -0.113427 7.052225 12.832478 28 6 0 0.221004 8.374229 13.142791 29 6 0 0.916195 9.154754 12.215217 30 6 0 1.270944 8.614285 10.991180 31 6 0 -0.149439 8.927604 14.412432 32 1 0 4.413029 5.519292 0.476848 33 1 0 5.925036 8.892382 2.399101 34 1 0 0.837734 6.466634 4.694964 35 1 0 -0.579350 10.398477 4.430205 36 1 0 3.646780 8.420251 6.691232 37 1 0 0.580742 4.667183 9.387385 38 1 0 -0.020585 5.496317 11.382929 39 1 0 -0.652538 6.446829 13.551710 40 1 0 1.175219 10.179284 12.456001 41 1 0 1.809379 9.212507 10.267260 42 1 0 5.278837 8.256614 4.810854 43 1 0 5.595458 6.522497 5.016070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245939 0.000000 3 F 5.951862 5.292235 0.000000 4 O 2.845869 4.923666 4.201600 0.000000 5 H 3.744513 5.126787 4.313184 0.981536 0.000000 6 N 7.596807 7.041399 4.061746 4.797187 4.075664 7 N 5.585371 6.055038 4.040863 2.739862 1.910400 8 N 5.634126 6.204139 2.977316 2.938888 2.485854 9 N 2.562883 5.662698 5.325452 4.204161 5.167988 10 N 9.352161 11.780708 12.254193 11.749504 12.726777 11 C 6.837294 6.569696 4.512867 4.002324 3.132811 12 C 6.900954 6.794219 3.014786 4.231939 3.728406 13 C 4.671468 6.139845 2.757939 2.414676 2.476548 14 C 3.356371 4.910918 2.959342 1.379081 1.913828 15 C 3.719776 3.692168 2.415558 2.485976 2.958833 16 C 3.617620 2.337403 3.602869 2.807097 3.190175 17 C 4.739225 1.344653 3.988998 4.125379 4.396615 18 C 5.669226 2.401948 3.558809 5.043777 5.341411 19 C 5.855489 3.583281 2.339818 4.857270 5.126046 20 C 5.130160 4.058346 1.353599 3.791061 4.065828 21 C 2.869491 4.873914 3.238074 2.400695 3.214699 22 C 1.743800 5.046038 4.663075 2.909009 3.875532 23 C 1.714968 6.074445 7.058697 4.514534 5.441517 24 C 2.543188 6.206831 6.649999 4.946356 5.920684 25 C 3.989215 7.223522 7.696134 6.400993 7.377693 26 C 4.705695 8.068198 9.029585 7.372767 8.335966 27 C 6.079554 9.154181 10.069323 8.703413 9.673079 28 C 6.767523 9.479985 9.958046 9.170701 10.148294 29 C 6.299394 8.779694 8.772701 8.418674 9.386745 30 C 4.984025 7.641794 7.563682 7.035005 8.002547 31 C 8.197059 10.736544 11.212573 10.596771 11.574232 32 H 7.352428 6.861624 5.487227 4.584157 3.633282 33 H 7.406471 7.252840 2.737583 4.923439 4.573419 34 H 3.017623 2.587233 4.482403 2.439867 2.839499 35 H 6.319280 2.661154 4.490200 6.026308 6.368587 36 H 3.733831 5.619452 3.028740 3.327183 4.060482 37 H 2.444679 6.689690 8.095906 5.282433 6.154315 38 H 4.431512 8.051096 9.368426 7.234358 8.165410 39 H 6.775448 9.895315 11.082029 9.497842 10.454988 40 H 7.123141 9.273425 8.913080 9.030840 9.981010 41 H 4.918536 7.250946 6.642400 6.581311 7.521473 42 H 5.267474 6.497751 2.223920 3.351864 3.512631 43 H 4.666305 6.967003 3.798554 2.601281 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197791 6.630625 6.149571 0.000000 10 N 15.698820 14.237264 13.665014 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830940 15.431815 12 C 1.321305 2.197955 1.339576 7.200839 14.602660 13 C 3.608948 2.433211 1.453655 4.892257 12.323713 14 C 4.483190 2.890337 2.442518 3.774901 11.368317 15 C 4.964557 3.795853 3.315033 3.604266 10.971820 16 C 5.587179 4.289733 4.231783 4.024576 11.128614 17 C 6.168136 5.235850 5.155993 4.838926 11.391317 18 C 6.431879 5.899143 5.522101 5.126777 11.274984 19 C 5.688343 5.399736 4.754699 5.073138 11.463735 20 C 4.802532 4.315973 3.553868 4.522287 11.463116 21 C 5.792966 4.353256 3.768779 2.409295 9.945579 22 C 7.090660 5.402205 5.044669 1.299105 8.870257 23 C 9.187262 7.247410 7.169116 2.303202 7.766191 24 C 9.310067 7.570346 7.251763 1.377653 6.860295 25 C 10.641121 8.983554 8.579175 2.458622 5.385850 26 C 11.817304 10.044952 9.752069 3.743089 4.826389 27 C 13.052227 11.344987 10.983860 4.878467 3.505832 28 C 13.232857 11.694427 11.182832 5.072184 2.591206 29 C 12.202507 10.805756 10.184529 4.219951 3.506281 30 C 10.875393 9.433792 8.845825 2.835799 4.827456 31 C 14.591873 13.099002 12.550746 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589194 16.196248 33 H 2.149191 3.226975 2.128950 7.345691 14.520848 34 H 5.902458 4.280872 4.497685 4.101675 11.203256 35 H 7.463921 6.980636 6.605416 5.586035 11.055731 36 H 6.046471 4.896413 4.044288 2.566761 9.704609 37 H 10.040479 8.017376 8.055470 3.346273 7.734409 38 H 11.857229 9.960718 9.809704 4.102906 5.626906 39 H 13.960139 12.182617 11.890705 5.843229 3.488311 40 H 12.521691 11.278942 10.552413 4.848550 3.489127 41 H 10.100615 8.806552 8.111316 2.457409 5.644117 42 H 3.934462 3.309119 2.068723 4.954285 12.123441 43 H 4.151327 2.778072 2.083241 5.079184 12.380178 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070877 3.611973 1.516218 0.000000 15 C 4.720409 4.144177 2.695960 1.568028 0.000000 16 C 5.116118 5.057265 3.898163 2.589647 1.478376 17 C 5.834096 5.739311 4.984114 3.819860 2.449499 18 C 6.396803 5.871447 5.300931 4.368287 2.816579 19 C 5.874140 4.961425 4.502991 3.884631 2.437679 20 C 4.942291 3.921696 3.176061 2.672463 1.468741 21 C 5.500246 4.800075 2.594257 1.467357 1.580396 22 C 6.622995 6.176977 3.871094 2.617111 2.687369 23 C 8.502924 8.397722 6.064538 4.789384 4.902355 24 C 8.808754 8.382771 6.024631 4.833283 4.740768 25 C 10.211153 9.655181 7.301410 6.185112 5.972658 26 C 11.292215 10.882418 8.499442 7.339253 7.181324 27 C 12.584873 12.072710 9.697360 8.585148 8.354892 28 C 12.902895 12.175627 9.859327 8.844171 8.507557 29 C 11.977556 11.100236 8.855154 7.920851 7.522616 30 C 10.613631 9.797187 7.528494 6.552869 6.197486 31 C 14.299353 13.510936 11.215784 10.236605 9.862943 32 H 1.080589 3.137197 4.464567 4.892094 5.500278 33 H 3.150964 1.079889 2.879938 4.054626 4.431483 34 H 5.195464 5.483864 4.174848 2.766726 2.218490 35 H 7.452646 6.918514 6.345356 5.378025 3.813725 36 H 5.973169 4.902596 2.750845 2.174911 2.208852 37 H 9.268206 9.315228 7.001957 5.728534 5.882086 38 H 11.217594 11.003682 8.618666 7.404147 7.349971 39 H 13.432577 13.013953 10.621401 9.482138 9.287112 40 H 12.407873 11.373681 9.223793 8.393312 7.924240 41 H 9.942430 8.981334 6.797567 5.919200 5.502537 42 H 4.148715 2.668300 1.085132 2.174787 2.907816 43 H 3.892975 3.180755 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772645 2.378497 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638988 3.743036 4.083670 3.662319 2.647693 22 C 3.118495 4.179494 4.711674 4.634067 3.879969 23 C 4.785095 5.670683 6.420040 6.697612 6.157698 24 C 4.861918 5.630205 6.080703 6.236819 5.774338 25 C 6.107121 6.701631 6.966598 7.141364 6.828157 26 C 7.154763 7.721300 8.096223 8.395748 8.118039 27 C 8.359739 8.825005 9.067408 9.361494 9.174356 28 C 8.657896 9.038294 9.058812 9.245221 9.130348 29 C 7.822399 8.191480 8.070588 8.128140 8.011244 30 C 6.521022 6.991171 6.966784 7.000786 6.782267 31 C 10.017357 10.326058 10.263250 10.451478 10.405908 32 H 5.663525 6.312483 7.000447 6.629564 5.798400 33 H 5.513529 6.102880 5.985981 4.898892 3.914074 34 H 1.081342 2.108008 3.394880 3.853821 3.427202 35 H 3.307634 2.181819 1.088659 2.160210 3.324107 36 H 3.477832 4.397213 4.403811 3.725949 2.718605 37 H 5.620951 6.456382 7.292876 7.671616 7.171155 38 H 7.189816 7.816925 8.373346 8.753884 8.426070 39 H 9.206800 9.664241 9.977354 10.338781 10.161082 40 H 8.326508 8.617520 8.319989 8.282451 8.231945 41 H 5.995537 6.455119 6.287839 6.172249 5.937199 42 H 4.304684 5.236433 5.258282 4.251746 2.951546 43 H 4.680524 5.870302 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365237 0.000000 25 C 4.864294 3.588323 2.539039 1.474582 0.000000 26 C 6.102828 4.727181 3.023613 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269107 2.794645 29 C 6.478542 5.512641 4.953625 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331458 7.342474 9.050904 9.478808 10.911658 33 H 5.010648 6.458455 8.786977 8.609232 9.786005 34 H 2.952326 3.073054 4.321930 4.696866 6.031550 35 H 4.930405 5.374485 6.848292 6.425980 7.132677 36 H 1.084756 2.125581 4.475313 3.907887 4.939803 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.307000 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064266 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457907 3.726151 4.039144 2.673909 2.143539 42 H 2.759941 4.148496 6.475200 6.207037 7.351451 43 H 3.058115 4.073786 6.035792 6.087851 7.361716 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716904 2.452468 1.433680 2.452535 3.717610 32 H 11.926117 13.247652 13.643675 12.776297 11.401880 33 H 11.074101 12.194449 12.175029 11.023315 9.775568 34 H 6.936840 8.213815 8.682456 7.986636 6.666514 35 H 8.197672 9.056085 8.980384 8.024333 7.046511 36 H 6.270715 7.329772 7.304839 6.205643 4.916483 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631949 9.740304 9.747650 8.640827 7.374793 43 H 8.487842 9.693721 9.917523 8.980646 7.666742 31 32 33 34 35 31 C 0.000000 32 H 15.054342 0.000000 33 H 13.461820 4.166409 0.000000 34 H 10.072738 5.610054 6.085712 0.000000 35 H 10.099166 8.022426 6.978591 4.187793 0.000000 36 H 8.618910 6.900817 4.882186 3.961369 5.185151 37 H 6.628382 9.737053 9.759606 5.032185 7.665975 38 H 4.579107 11.772853 11.295700 6.812275 8.525477 39 H 2.673611 14.052485 13.176718 8.981272 9.940963 40 H 2.673770 13.255152 11.196343 8.609956 8.218270 41 H 4.593538 10.782903 8.885327 6.287638 6.417458 42 H 11.050191 5.198669 2.576495 4.789661 6.249066 43 H 11.272977 4.796780 3.545913 4.768875 7.314007 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634077 2.243045 0.000000 39 H 8.333348 4.693583 2.450806 0.000000 40 H 6.514243 6.336645 4.950920 4.297964 0.000000 41 H 4.097766 4.789958 4.289936 4.949507 2.475359 42 H 2.495237 7.476680 8.882302 10.717234 8.887329 43 H 3.194524 6.906372 8.551601 10.578295 9.394848 41 42 43 41 H 0.000000 42 H 6.536301 0.000000 43 H 7.010388 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202187 0.0637651 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4148716359 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000016 0.000013 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 124. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3308 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 124. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3308 1211. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001001 0.000000076 -0.000000499 2 9 0.000000651 0.000001926 -0.000000459 3 9 0.000001329 -0.000000116 0.000000666 4 8 -0.000000453 0.000000017 -0.000000204 5 1 -0.000000386 0.000000067 -0.000000228 6 7 0.000000874 -0.000000141 0.000000420 7 7 0.000000101 -0.000000072 0.000000077 8 7 0.000000390 -0.000000430 0.000000360 9 7 -0.000000292 -0.000000211 0.000000000 10 7 -0.000000675 -0.000000531 0.000000038 11 6 0.000000361 0.000000039 0.000000161 12 6 0.000000885 -0.000000428 0.000000657 13 6 0.000000235 -0.000000668 0.000000377 14 6 0.000000078 -0.000000201 0.000000092 15 6 0.000000532 0.000000248 0.000000155 16 6 0.000000324 0.000000892 -0.000000206 17 6 0.000000720 0.000001417 -0.000000220 18 6 0.000001305 0.000001272 0.000000126 19 6 0.000001394 0.000000750 0.000000403 20 6 0.000001208 0.000000353 0.000000400 21 6 0.000000117 -0.000000246 0.000000154 22 6 -0.000000336 -0.000000148 -0.000000125 23 6 -0.000001151 0.000000058 -0.000000567 24 6 -0.000000743 -0.000000154 -0.000000317 25 6 -0.000000721 -0.000000230 -0.000000269 26 6 -0.000001226 -0.000000127 -0.000000483 27 6 -0.000001160 -0.000000060 -0.000000442 28 6 -0.000000712 -0.000000361 -0.000000047 29 6 -0.000000266 -0.000000600 0.000000224 30 6 -0.000000216 -0.000000391 0.000000089 31 6 -0.000000566 -0.000000648 -0.000000469 32 1 0.000000208 0.000000321 -0.000000039 33 1 0.000001241 -0.000000636 0.000000845 34 1 -0.000000097 0.000000941 -0.000000430 35 1 0.000001555 0.000001563 0.000000106 36 1 0.000000369 -0.000000546 0.000000391 37 1 -0.000001560 0.000000166 -0.000000813 38 1 -0.000001596 0.000000032 -0.000000774 39 1 -0.000001552 -0.000000126 -0.000000712 40 1 0.000000197 -0.000000692 0.000000331 41 1 0.000000159 -0.000000510 0.000000259 42 1 0.000000601 -0.000000855 0.000000625 43 1 -0.000000128 -0.000001011 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001926 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000053 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 108 183 DE= 2.05D-11 DEPred=-1.27D-11 R=-1.61D+00 Trust test=-1.61D+00 RLast= 5.77D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00260 0.00298 0.00364 0.00559 0.00998 Eigenvalues --- 0.01203 0.01534 0.01559 0.01642 0.01832 Eigenvalues --- 0.01873 0.01974 0.02021 0.02074 0.02115 Eigenvalues --- 0.02135 0.02170 0.02180 0.02189 0.02217 Eigenvalues --- 0.02227 0.02235 0.02277 0.02323 0.02449 Eigenvalues --- 0.02501 0.02550 0.02588 0.02657 0.02846 Eigenvalues --- 0.03540 0.03941 0.04369 0.05319 0.05652 Eigenvalues --- 0.05824 0.05971 0.06609 0.06729 0.07562 Eigenvalues --- 0.07776 0.08674 0.09193 0.10439 0.12602 Eigenvalues --- 0.13317 0.14610 0.15616 0.15896 0.15953 Eigenvalues --- 0.15998 0.16007 0.16023 0.16055 0.16116 Eigenvalues --- 0.16661 0.17825 0.19945 0.20446 0.21485 Eigenvalues --- 0.22027 0.22502 0.22913 0.23143 0.24008 Eigenvalues --- 0.24132 0.24343 0.24504 0.24678 0.24996 Eigenvalues --- 0.25236 0.25900 0.26276 0.27614 0.28498 Eigenvalues --- 0.29515 0.29818 0.31047 0.31928 0.32454 Eigenvalues --- 0.33169 0.33959 0.34470 0.35052 0.35161 Eigenvalues --- 0.35347 0.35386 0.35429 0.35479 0.35545 Eigenvalues --- 0.35615 0.35689 0.35858 0.35993 0.36027 Eigenvalues --- 0.36112 0.36205 0.36735 0.40935 0.42405 Eigenvalues --- 0.42758 0.44103 0.44584 0.46053 0.46643 Eigenvalues --- 0.46903 0.48163 0.48399 0.49353 0.49945 Eigenvalues --- 0.51223 0.51594 0.52464 0.52832 0.53928 Eigenvalues --- 0.55018 0.56508 0.57217 0.59372 0.60684 Eigenvalues --- 0.64966 0.67691 1.39571 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-7.36279909D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.60075612D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003636 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 -0.00000 0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 -0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 -0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 -0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 -0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96314 -0.00000 0.00000 -0.00000 -0.00000 2.96314 R22 2.77290 -0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98651 0.00000 0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 0.00000 0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 -0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 -0.00000 0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 -0.00000 0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 0.00000 0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 -0.00000 0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 -0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 -0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 -0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79617 0.00000 0.00000 -0.00000 -0.00000 1.79617 A5 1.90787 0.00000 0.00000 0.00000 0.00000 1.90787 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 -0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 -0.00000 0.00000 0.00000 0.00000 1.99788 A10 2.15941 -0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 -0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93104 0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88966 0.00000 0.00000 -0.00000 -0.00000 1.88966 A17 1.90191 -0.00000 0.00000 0.00000 0.00000 1.90191 A18 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A19 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A20 1.90505 0.00000 0.00000 -0.00000 -0.00000 1.90505 A21 1.97115 0.00000 0.00000 0.00000 0.00000 1.97115 A22 2.00502 -0.00000 0.00000 0.00000 0.00000 2.00502 A23 2.00656 -0.00000 0.00000 -0.00000 -0.00000 2.00656 A24 2.12703 0.00000 0.00000 0.00000 0.00000 2.12703 A25 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-2.08039 D59 -0.21495 -0.00000 0.00000 0.00000 0.00000 -0.21495 D60 -2.56676 -0.00000 0.00000 0.00000 0.00000 -2.56675 D61 2.31334 -0.00000 0.00000 0.00000 0.00000 2.31334 D62 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D63 3.13312 0.00000 0.00000 0.00000 0.00000 3.13312 D64 -0.20402 -0.00000 0.00000 0.00000 0.00000 -0.20402 D65 -0.02306 0.00000 0.00000 0.00000 0.00000 -0.02306 D66 2.92299 -0.00000 0.00000 0.00000 0.00000 2.92299 D67 -2.84909 -0.00000 0.00000 0.00000 0.00000 -2.84908 D68 0.46852 -0.00000 0.00000 0.00000 0.00000 0.46852 D69 0.48412 0.00000 0.00000 0.00000 0.00000 0.48412 D70 -2.48146 0.00000 0.00000 0.00000 0.00000 -2.48146 D71 -0.25695 -0.00000 0.00000 -0.00000 -0.00000 -0.25695 D72 2.69625 -0.00000 0.00000 -0.00000 -0.00000 2.69625 D73 2.76717 -0.00000 0.00000 -0.00000 -0.00000 2.76717 D74 -0.24004 -0.00000 0.00000 -0.00000 -0.00000 -0.24004 D75 -0.09100 -0.00000 0.00000 -0.00001 -0.00001 -0.09101 D76 3.02348 -0.00000 0.00000 -0.00000 -0.00000 3.02348 D77 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0.00015 0.00000 0.00000 0.00000 0.00000 0.00016 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14150 D97 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14123 0.00000 0.00000 0.00001 0.00001 3.14123 D100 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00024 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D103 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D104 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 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 0.000205 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.981425D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733284 5.276110 7.319217 2 9 0 -1.124143 7.878223 3.771836 3 9 0 3.834202 9.718511 3.961258 4 8 0 3.139196 5.677388 4.877628 5 1 0 3.376312 5.429703 3.957931 6 7 0 5.318367 7.406733 0.969485 7 7 0 4.494931 6.002097 2.518944 8 7 0 4.996980 7.113163 3.110071 9 7 0 2.017022 7.547532 8.471824 10 7 0 -0.448326 9.374278 15.437623 11 6 0 4.707994 6.228371 1.237039 12 6 0 5.478133 7.936545 2.169327 13 6 0 4.934104 7.260053 4.554919 14 6 0 3.530503 6.987251 5.059298 15 6 0 2.380837 8.044480 4.920567 16 6 0 1.044647 7.520186 4.566574 17 6 0 0.090920 8.347696 4.105467 18 6 0 0.283491 9.778220 4.193655 19 6 0 1.558945 10.217510 4.182524 20 6 0 2.589589 9.395829 4.384396 21 6 0 3.039702 7.615092 6.291396 22 6 0 2.290625 6.927856 7.363305 23 6 0 1.090248 5.482058 8.895671 24 6 0 1.333305 6.743649 9.357391 25 6 0 0.942632 7.293552 10.668640 26 6 0 0.246394 6.522539 11.606307 27 6 0 -0.113478 7.052246 12.832455 28 6 0 0.221013 8.374228 13.142795 29 6 0 0.916258 9.154734 12.215246 30 6 0 1.271002 8.614267 10.991206 31 6 0 -0.149424 8.927600 14.412439 32 1 0 4.413055 5.519282 0.476857 33 1 0 5.925025 8.892397 2.399096 34 1 0 0.837739 6.466617 4.694961 35 1 0 -0.579377 10.398448 4.430201 36 1 0 3.646766 8.420266 6.691227 37 1 0 0.580757 4.667182 9.387391 38 1 0 -0.020692 5.496358 11.382880 39 1 0 -0.652632 6.446865 13.551667 40 1 0 1.175328 10.179248 12.456050 41 1 0 1.809479 9.212475 10.267305 42 1 0 5.278826 8.256636 4.810850 43 1 0 5.595463 6.522524 5.016077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245932 0.000000 3 F 5.951863 5.292233 0.000000 4 O 2.845870 4.923669 4.201600 0.000000 5 H 3.744513 5.126790 4.313183 0.981536 0.000000 6 N 7.596807 7.041407 4.061745 4.797186 4.075664 7 N 5.585372 6.055047 4.040862 2.739862 1.910400 8 N 5.634127 6.204144 2.977316 2.938888 2.485854 9 N 2.562883 5.662700 5.325458 4.204161 5.167988 10 N 9.352161 11.780726 12.254203 11.749503 12.726776 11 C 6.837294 6.569706 4.512866 4.002323 3.132811 12 C 6.900954 6.794225 3.014785 4.231938 3.728406 13 C 4.671469 6.139846 2.757940 2.414677 2.476548 14 C 3.356372 4.910919 2.959343 1.379081 1.913828 15 C 3.719774 3.692169 2.415559 2.485976 2.958833 16 C 3.617616 2.337403 3.602868 2.807098 3.190177 17 C 4.739219 1.344653 3.988996 4.125381 4.396618 18 C 5.669219 2.401948 3.558809 5.043778 5.341414 19 C 5.855483 3.583280 2.339818 4.857270 5.126047 20 C 5.130158 4.058346 1.353599 3.791062 4.065828 21 C 2.869491 4.873913 3.238078 2.400695 3.214699 22 C 1.743800 5.046037 4.663079 2.909009 3.875531 23 C 1.714968 6.074441 7.058701 4.514534 5.441517 24 C 2.543188 6.206830 6.650003 4.946356 5.920684 25 C 3.989215 7.223525 7.696141 6.400993 7.377692 26 C 4.705695 8.068159 9.029584 7.372768 8.335966 27 C 6.079554 9.154152 10.069324 8.703413 9.673079 28 C 6.767522 9.479997 9.958055 9.170700 10.148294 29 C 6.299393 8.779744 8.772717 8.418672 9.386744 30 C 4.984025 7.641845 7.563698 7.035002 8.002546 31 C 8.197058 10.736559 11.212582 10.596770 11.574231 32 H 7.352428 6.861637 5.487226 4.584157 3.633282 33 H 7.406471 7.252844 2.737582 4.923438 4.573418 34 H 3.017620 2.587233 4.482401 2.439868 2.839499 35 H 6.319269 2.661156 4.490200 6.026308 6.368590 36 H 3.733832 5.619451 3.028746 3.327183 4.060482 37 H 2.444679 6.689688 8.095910 5.282433 6.154315 38 H 4.431512 8.051017 9.368418 7.234361 8.165411 39 H 6.775448 9.895262 11.082026 9.497843 10.454988 40 H 7.123140 9.273503 8.913102 9.030837 9.981009 41 H 4.918536 7.251033 6.642425 6.581308 7.521471 42 H 5.267476 6.497750 2.223921 3.351864 3.512631 43 H 4.666308 6.967006 3.798555 2.601282 2.690458 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197793 6.630625 6.149571 0.000000 10 N 15.698821 14.237263 13.665011 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830941 15.431816 12 C 1.321305 2.197955 1.339576 7.200840 14.602659 13 C 3.608948 2.433212 1.453655 4.892256 12.323707 14 C 4.483190 2.890337 2.442518 3.774901 11.368316 15 C 4.964560 3.795855 3.315034 3.604268 10.971827 16 C 5.587183 4.289738 4.231785 4.024579 11.128626 17 C 6.168144 5.235858 5.155997 4.838927 11.391331 18 C 6.431889 5.899152 5.522107 5.126776 11.274996 19 C 5.688351 5.399743 4.754704 5.073136 11.463744 20 C 4.802536 4.315977 3.553871 4.522290 11.463124 21 C 5.792967 4.353257 3.768780 2.409295 9.945578 22 C 7.090661 5.402205 5.044669 1.299105 8.870256 23 C 9.187263 7.247411 7.169116 2.303202 7.766191 24 C 9.310068 7.570346 7.251763 1.377653 6.860294 25 C 10.641122 8.983554 8.579175 2.458622 5.385850 26 C 11.817305 10.044954 9.752073 3.743089 4.826389 27 C 13.052228 11.344988 10.983863 4.878467 3.505832 28 C 13.232859 11.694426 11.182830 5.072183 2.591206 29 C 12.202509 10.805753 10.184523 4.219951 3.506280 30 C 10.875395 9.433790 8.845819 2.835799 4.827455 31 C 14.591874 13.099001 12.550744 6.472169 1.157525 32 H 2.150522 2.099984 3.132929 8.589195 16.196250 33 H 2.149191 3.226975 2.128950 7.345691 14.520847 34 H 5.902458 4.280874 4.497686 4.101681 11.203269 35 H 7.463933 6.980646 6.605422 5.586030 11.055742 36 H 6.046473 4.896414 4.044289 2.566760 9.704605 37 H 10.040480 8.017376 8.055470 3.346273 7.734408 38 H 11.857229 9.960722 9.809712 4.102906 5.626906 39 H 13.960139 12.182619 11.890711 5.843229 3.488311 40 H 12.521693 11.278938 10.552404 4.848549 3.489126 41 H 10.100617 8.806548 8.111305 2.457409 5.644116 42 H 3.934461 3.309119 2.068723 4.954284 12.123436 43 H 4.151327 2.778073 2.083241 5.079180 12.380166 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070878 3.611974 1.516218 0.000000 15 C 4.720412 4.144178 2.695959 1.568028 0.000000 16 C 5.116122 5.057267 3.898164 2.589648 1.478377 17 C 5.834106 5.739316 4.984116 3.819861 2.449500 18 C 6.396815 5.871454 5.300932 4.368287 2.816579 19 C 5.874149 4.961431 4.502991 3.884630 2.437678 20 C 4.942296 3.921699 3.176061 2.672463 1.468742 21 C 5.500248 4.800076 2.594257 1.467357 1.580395 22 C 6.622996 6.176978 3.871094 2.617111 2.687369 23 C 8.502924 8.397722 6.064539 4.789385 4.902354 24 C 8.808755 8.382772 6.024630 4.833283 4.740769 25 C 10.211154 9.655182 7.301409 6.185112 5.972660 26 C 11.292216 10.882421 8.499449 7.339254 7.181314 27 C 12.584873 12.072713 9.697365 8.585149 8.354885 28 C 12.902896 12.175626 9.859323 8.844171 8.507562 29 C 11.977558 11.100233 8.855141 7.920849 7.522632 30 C 10.613633 9.797184 7.528480 6.552867 6.197504 31 C 14.299354 13.510935 11.215778 10.236604 9.862948 32 H 1.080589 3.137197 4.464567 4.892095 5.500281 33 H 3.150964 1.079889 2.879938 4.054626 4.431484 34 H 5.195465 5.483864 4.174848 2.766727 2.218490 35 H 7.452659 6.918522 6.345357 5.378024 3.813724 36 H 5.973171 4.902598 2.750844 2.174911 2.208852 37 H 9.268206 9.315228 7.001957 5.728535 5.882087 38 H 11.217594 11.003688 8.618682 7.404150 7.349949 39 H 13.432577 13.013958 10.621412 9.482140 9.287098 40 H 12.407876 11.373677 9.223773 8.393309 7.924266 41 H 9.942433 8.981329 6.797543 5.919196 5.502569 42 H 4.148714 2.668300 1.085132 2.174787 2.907815 43 H 3.892975 3.180755 1.092709 2.117050 3.557990 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411876 1.446120 0.000000 19 C 2.772644 2.378496 1.349031 0.000000 20 C 2.436816 2.723919 2.345356 1.333469 0.000000 21 C 2.638989 3.743035 4.083667 3.662316 2.647692 22 C 3.118496 4.179493 4.711671 4.634063 3.879970 23 C 4.785094 5.670679 6.420033 6.697607 6.157697 24 C 4.861919 5.630204 6.080699 6.236816 5.774339 25 C 6.107125 6.701633 6.966597 7.141364 6.828159 26 C 7.154743 7.721268 8.096187 8.395723 8.118027 27 C 8.359725 8.824981 9.067380 9.361474 9.174348 28 C 8.657905 9.038304 9.058819 9.245226 9.130355 29 C 7.822430 8.191521 8.070629 8.128171 8.011266 30 C 6.521054 6.991214 6.966826 7.000818 6.782290 31 C 10.017368 10.326070 10.263260 10.451485 10.405915 32 H 5.663531 6.312494 7.000460 6.629575 5.798406 33 H 5.513530 6.102884 5.985986 4.898897 3.914076 34 H 1.081342 2.108008 3.394880 3.853820 3.427202 35 H 3.307634 2.181819 1.088659 2.160210 3.324108 36 H 3.477832 4.397211 4.403808 3.725946 2.718605 37 H 5.620952 6.456380 7.292871 7.671612 7.171155 38 H 7.189774 7.816862 8.373281 8.753837 8.426044 39 H 9.206773 9.664199 9.977307 10.338747 10.161065 40 H 8.326555 8.617585 8.320058 8.282503 8.231979 41 H 5.995593 6.455195 6.287919 6.172311 5.937239 42 H 4.304683 5.236433 5.258281 4.251744 2.951544 43 H 4.680525 5.870303 6.284344 5.535450 4.205969 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615457 2.219634 1.365237 0.000000 25 C 4.864294 3.588323 2.539039 1.474582 0.000000 26 C 6.102829 4.727181 3.023613 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447346 6.306964 5.211361 4.269106 2.794645 29 C 6.478542 5.512641 4.953625 3.762260 2.420059 30 C 5.120045 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722895 6.621425 5.702775 4.228324 32 H 6.331460 7.342475 9.050904 9.478809 10.911660 33 H 5.010649 6.458456 8.786978 8.609233 9.786006 34 H 2.952328 3.073057 4.321931 4.696870 6.031556 35 H 4.930400 5.374478 6.848282 6.425972 7.132672 36 H 1.084756 2.125580 4.475313 3.907887 4.939802 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.307000 4.852665 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457906 3.726151 4.039144 2.673908 2.143539 42 H 2.759941 4.148496 6.475201 6.207037 7.351450 43 H 3.058114 4.073785 6.035792 6.087848 7.361711 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406282 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452467 1.433680 2.452534 3.717609 32 H 11.926116 13.247652 13.643677 12.776302 11.401885 33 H 11.074106 12.194452 12.175029 11.023310 9.775564 34 H 6.936824 8.213805 8.682467 7.986666 6.666545 35 H 8.197626 9.056048 8.980389 8.024380 7.046559 36 H 6.270719 7.329775 7.304837 6.205635 4.916474 37 H 2.911656 4.247230 5.289109 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631958 9.740310 9.747646 8.640814 7.374779 43 H 8.487855 9.693729 9.917513 8.980619 7.666715 31 32 33 34 35 31 C 0.000000 32 H 15.054344 0.000000 33 H 13.461819 4.166409 0.000000 34 H 10.072751 5.610056 6.085711 0.000000 35 H 10.099174 8.022442 6.978598 4.187793 0.000000 36 H 8.618907 6.900819 4.882188 3.961370 5.185145 37 H 6.628381 9.737053 9.759606 5.032187 7.665967 38 H 4.579107 11.772849 11.295708 6.812237 8.525395 39 H 2.673611 14.052482 13.176724 8.981250 9.940901 40 H 2.673770 13.255159 11.196336 8.610000 8.218351 41 H 4.593538 10.782910 8.885319 6.287689 6.417550 42 H 11.050186 5.198669 2.576494 4.789660 6.249063 43 H 11.272965 4.796780 3.545913 4.768876 7.314006 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634086 2.243045 0.000000 39 H 8.333353 4.693583 2.450806 0.000000 40 H 6.514232 6.336644 4.950920 4.297964 0.000000 41 H 4.097750 4.789958 4.289936 4.949507 2.475359 42 H 2.495238 7.476681 8.882320 10.717246 8.887307 43 H 3.194522 6.906371 8.551631 10.578314 9.394808 41 42 43 41 H 0.000000 42 H 6.536276 0.000000 43 H 7.010343 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202183 0.0637650 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4146031112 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000036 -0.000030 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1678 174. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2465 2408. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 A.U. after 4 cycles NFock= 4 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 -0.000001000 0.000000134 -0.000000538 2 9 0.000000558 0.000001880 -0.000000496 3 9 0.000001307 -0.000000067 0.000000695 4 8 -0.000000420 0.000000022 -0.000000282 5 1 -0.000000383 0.000000065 -0.000000154 6 7 0.000000871 -0.000000145 0.000000514 7 7 0.000000025 -0.000000167 0.000000037 8 7 0.000000432 -0.000000324 0.000000421 9 7 -0.000000215 -0.000000268 -0.000000145 10 7 -0.000000586 -0.000000709 -0.000000354 11 6 0.000000368 0.000000094 0.000000128 12 6 0.000000951 -0.000000488 0.000000502 13 6 0.000000209 -0.000000648 0.000000427 14 6 -0.000000062 -0.000000268 0.000000127 15 6 0.000000474 0.000000418 -0.000000013 16 6 0.000000384 0.000000943 -0.000000148 17 6 0.000000828 0.000001336 -0.000000130 18 6 0.000001313 0.000001185 0.000000122 19 6 0.000001634 0.000000852 0.000000367 20 6 0.000001021 0.000000216 0.000000448 21 6 0.000000123 -0.000000306 0.000000287 22 6 -0.000000320 -0.000000128 -0.000000105 23 6 -0.000001139 0.000000051 -0.000000645 24 6 -0.000000743 -0.000000101 -0.000000216 25 6 -0.000000705 -0.000000180 -0.000000236 26 6 -0.000001153 -0.000000128 -0.000000550 27 6 -0.000001145 -0.000000171 -0.000000424 28 6 -0.000000719 -0.000000462 -0.000000145 29 6 -0.000000238 -0.000000478 0.000000112 30 6 -0.000000257 -0.000000491 0.000000006 31 6 -0.000000723 -0.000000329 0.000000210 32 1 0.000000190 0.000000338 -0.000000034 33 1 0.000001228 -0.000000650 0.000000867 34 1 -0.000000104 0.000000961 -0.000000433 35 1 0.000001509 0.000001610 0.000000079 36 1 0.000000360 -0.000000547 0.000000387 37 1 -0.000001593 0.000000142 -0.000000799 38 1 -0.000001535 -0.000000002 -0.000000748 39 1 -0.000001499 -0.000000142 -0.000000657 40 1 0.000000126 -0.000000660 0.000000327 41 1 0.000000099 -0.000000486 0.000000222 42 1 0.000000610 -0.000000839 0.000000629 43 1 -0.000000083 -0.000001059 0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001880 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000043 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 108 184 DE= 6.82D-12 DEPred=-2.98D-11 R=-2.29D-01 Trust test=-2.29D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00225 0.00283 0.00385 0.00581 0.01003 Eigenvalues --- 0.01206 0.01535 0.01568 0.01641 0.01832 Eigenvalues --- 0.01874 0.01975 0.02026 0.02074 0.02115 Eigenvalues --- 0.02135 0.02170 0.02180 0.02190 0.02218 Eigenvalues --- 0.02227 0.02235 0.02280 0.02327 0.02447 Eigenvalues --- 0.02500 0.02549 0.02589 0.02657 0.02848 Eigenvalues --- 0.03512 0.03938 0.04346 0.05348 0.05653 Eigenvalues --- 0.05831 0.05971 0.06607 0.06729 0.07565 Eigenvalues --- 0.07781 0.08688 0.09193 0.10458 0.12625 Eigenvalues --- 0.13313 0.14631 0.15650 0.15895 0.15955 Eigenvalues --- 0.15998 0.16007 0.16023 0.16054 0.16120 Eigenvalues --- 0.16698 0.17825 0.19987 0.20521 0.21490 Eigenvalues --- 0.22026 0.22504 0.22913 0.23169 0.24008 Eigenvalues --- 0.24142 0.24347 0.24519 0.24679 0.24995 Eigenvalues --- 0.25239 0.25901 0.26280 0.27622 0.28517 Eigenvalues --- 0.29528 0.29817 0.31031 0.31944 0.32450 Eigenvalues --- 0.33169 0.33960 0.34479 0.35052 0.35160 Eigenvalues --- 0.35348 0.35387 0.35429 0.35479 0.35545 Eigenvalues --- 0.35615 0.35705 0.35865 0.35995 0.36028 Eigenvalues --- 0.36108 0.36208 0.36736 0.40935 0.42405 Eigenvalues --- 0.42758 0.44123 0.44580 0.46053 0.46652 Eigenvalues --- 0.46903 0.48164 0.48402 0.49356 0.49974 Eigenvalues --- 0.51245 0.51627 0.52453 0.52825 0.53923 Eigenvalues --- 0.55066 0.56528 0.57216 0.59405 0.60695 Eigenvalues --- 0.64974 0.67691 1.40377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-3.04723437D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.24801221D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002436 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 -0.00000 0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R4 2.55793 -0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 -0.00000 0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 -0.00000 0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96314 0.00000 0.00000 0.00000 0.00000 2.96314 R22 2.77290 -0.00000 0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 -0.00000 0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 -0.00000 0.00000 -0.00000 -0.00000 2.77552 R25 2.98651 0.00000 0.00000 0.00000 0.00000 2.98651 R26 2.54025 -0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 0.00000 0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 0.00000 0.00000 0.00000 0.00000 2.05727 R31 2.51989 -0.00000 0.00000 0.00000 0.00000 2.51989 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64456 -0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 0.00000 0.00000 2.70926 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79617 -0.00000 0.00000 -0.00000 -0.00000 1.79617 A5 1.90787 -0.00000 0.00000 -0.00000 -0.00000 1.90787 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99788 0.00000 0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 -0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 -0.00000 0.00000 -0.00000 -0.00000 1.93104 A16 1.88966 -0.00000 0.00000 0.00000 0.00000 1.88966 A17 1.90191 -0.00000 0.00000 0.00000 0.00000 1.90191 A18 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A19 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A20 1.90505 -0.00000 0.00000 0.00000 0.00000 1.90505 A21 1.97115 -0.00000 0.00000 -0.00000 -0.00000 1.97114 A22 2.00502 0.00000 0.00000 -0.00000 -0.00000 2.00502 A23 2.00656 0.00000 0.00000 0.00000 0.00000 2.00656 A24 2.12703 -0.00000 0.00000 0.00000 0.00000 2.12703 A25 2.10828 -0.00000 0.00000 0.00000 0.00000 2.10828 A26 2.03169 -0.00000 0.00000 -0.00000 -0.00000 2.03169 A27 2.15129 0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94695 0.00000 0.00000 0.00000 0.00000 1.94695 A29 2.08076 -0.00000 0.00000 0.00000 0.00000 2.08076 A30 2.10293 0.00000 0.00000 -0.00000 -0.00000 2.10293 A31 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A32 2.08294 0.00000 0.00000 0.00000 0.00000 2.08294 A33 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10749 -0.00000 0.00000 -0.00000 -0.00000 2.10749 A35 2.07241 0.00000 0.00000 0.00000 0.00000 2.07241 A36 2.08697 -0.00000 0.00000 0.00000 0.00000 2.08697 A37 2.03479 0.00000 0.00000 0.00000 0.00000 2.03479 A38 2.06154 0.00000 0.00000 -0.00000 -0.00000 2.06154 A39 2.17201 -0.00000 0.00000 -0.00000 -0.00000 2.17201 A40 2.12804 -0.00000 0.00000 -0.00000 -0.00000 2.12803 A41 2.05346 0.00000 0.00000 -0.00000 -0.00000 2.05346 A42 2.11350 -0.00000 0.00000 -0.00000 -0.00000 2.11350 A43 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A44 2.18929 -0.00000 0.00000 0.00000 0.00000 2.18929 A45 2.02629 0.00000 0.00000 -0.00000 -0.00000 2.02629 A46 2.14644 0.00000 0.00000 0.00000 0.00000 2.14644 A47 1.92981 -0.00000 0.00000 -0.00000 -0.00000 1.92981 A48 1.94080 -0.00000 0.00000 0.00000 0.00000 1.94080 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19489 -0.00000 0.00000 0.00000 0.00000 2.19489 A51 2.09906 0.00000 0.00000 -0.00000 -0.00000 2.09906 A52 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A53 2.10020 -0.00000 0.00000 0.00000 0.00000 2.10020 A54 2.24915 -0.00000 0.00000 -0.00000 -0.00000 2.24915 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 A57 2.21202 0.00000 0.00000 0.00000 0.00000 2.21202 A58 2.12018 0.00000 0.00000 0.00000 0.00000 2.12018 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07434 -0.00000 0.00000 -0.00000 -0.00000 2.07434 A61 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A62 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A63 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A64 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A66 2.09413 -0.00000 0.00000 0.00000 0.00000 2.09413 A67 2.09400 -0.00000 0.00000 -0.00000 -0.00000 2.09400 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A72 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 0.00000 0.00000 0.00000 2.07645 A75 2.09790 0.00000 0.00000 -0.00000 -0.00000 2.09790 A76 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A77 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00920 -0.00000 0.00000 0.00000 0.00000 0.00920 D2 3.12517 -0.00000 0.00000 0.00000 0.00000 3.12517 D3 -0.00783 0.00000 0.00000 -0.00000 -0.00000 -0.00783 D4 3.14006 0.00000 0.00000 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0.00000 -0.00000 -0.00000 2.45032 D42 -0.07522 -0.00000 0.00000 -0.00000 -0.00000 -0.07523 D43 0.10052 0.00000 0.00000 0.00000 0.00000 0.10053 D44 2.67384 0.00000 0.00000 0.00000 0.00000 2.67384 D45 -2.36174 0.00000 0.00000 0.00000 0.00000 -2.36174 D46 0.21157 0.00000 0.00000 0.00000 0.00000 0.21157 D47 -2.85264 -0.00000 0.00000 0.00001 0.00001 -2.85263 D48 0.30340 -0.00000 0.00000 0.00001 0.00001 0.30341 D49 -0.25728 0.00000 0.00000 0.00000 0.00000 -0.25728 D50 2.89875 0.00000 0.00000 0.00000 0.00000 2.89876 D51 2.32185 0.00000 0.00000 0.00001 0.00001 2.32185 D52 -0.80530 0.00000 0.00000 0.00001 0.00001 -0.80530 D53 0.03047 -0.00000 0.00000 -0.00001 -0.00001 0.03046 D54 3.04217 -0.00000 0.00000 -0.00001 -0.00001 3.04216 D55 -2.52105 -0.00000 0.00000 -0.00001 -0.00001 -2.52106 D56 0.49065 -0.00000 0.00000 -0.00001 -0.00001 0.49064 D57 1.19110 -0.00000 0.00000 -0.00001 -0.00001 1.19109 D58 -2.08039 -0.00000 0.00000 -0.00001 -0.00001 -2.08039 D59 -0.21495 0.00000 0.00000 -0.00000 -0.00000 -0.21495 D60 -2.56675 -0.00000 0.00000 -0.00000 -0.00000 -2.56676 D61 2.31334 0.00000 0.00000 0.00000 0.00000 2.31334 D62 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D63 3.13312 -0.00000 0.00000 -0.00000 -0.00000 3.13312 D64 -0.20402 0.00000 0.00000 -0.00000 -0.00000 -0.20402 D65 -0.02306 -0.00000 0.00000 -0.00000 -0.00000 -0.02306 D66 2.92299 0.00000 0.00000 -0.00000 -0.00000 2.92299 D67 -2.84908 0.00000 0.00000 -0.00000 -0.00000 -2.84909 D68 0.46852 -0.00000 0.00000 -0.00000 -0.00000 0.46852 D69 0.48412 -0.00000 0.00000 -0.00000 -0.00000 0.48412 D70 -2.48146 -0.00000 0.00000 -0.00000 -0.00000 -2.48146 D71 -0.25695 0.00000 0.00000 0.00000 0.00000 -0.25695 D72 2.69625 0.00000 0.00000 0.00000 0.00000 2.69625 D73 2.76717 0.00000 0.00000 0.00001 0.00001 2.76717 D74 -0.24004 0.00000 0.00000 0.00000 0.00000 -0.24004 D75 -0.09101 0.00000 0.00000 -0.00000 -0.00000 -0.09101 D76 3.02348 -0.00000 0.00000 -0.00000 -0.00000 3.02347 D77 1.24801 0.00000 0.00000 -0.00000 -0.00000 1.24800 D78 -1.92070 -0.00000 0.00000 -0.00000 -0.00000 -1.92070 D79 -2.68762 0.00000 0.00000 -0.00000 -0.00000 -2.68763 D80 0.42686 0.00000 0.00000 -0.00000 -0.00000 0.42685 D81 0.00533 -0.00000 0.00000 0.00000 0.00000 0.00533 D82 -3.13557 -0.00000 0.00000 -0.00000 -0.00000 -3.13557 D83 3.13994 0.00000 0.00000 0.00001 0.00001 3.13994 D84 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D85 3.14091 0.00000 0.00000 0.00004 0.00004 3.14095 D86 -0.00069 0.00000 0.00000 0.00004 0.00004 -0.00065 D87 -0.00140 0.00000 0.00000 0.00004 0.00004 -0.00136 D88 3.14018 0.00000 0.00000 0.00004 0.00004 3.14022 D89 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D90 0.00021 0.00000 0.00000 0.00001 0.00001 0.00022 D91 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D92 -3.14137 0.00000 0.00000 0.00001 0.00001 -3.14136 D93 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D94 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D95 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D96 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D97 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D100 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D101 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D103 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D104 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D105 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.349846D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733270 5.276112 7.319214 2 9 0 -1.124135 7.878237 3.771822 3 9 0 3.834218 9.718509 3.961277 4 8 0 3.139189 5.677386 4.877627 5 1 0 3.376300 5.429703 3.957929 6 7 0 5.318366 7.406736 0.969488 7 7 0 4.494916 6.002101 2.518940 8 7 0 4.996977 7.113158 3.110073 9 7 0 2.017024 7.547529 8.471827 10 7 0 -0.448330 9.374279 15.437622 11 6 0 4.707981 6.228380 1.237036 12 6 0 5.478139 7.936540 2.169333 13 6 0 4.934104 7.260041 4.554921 14 6 0 3.530502 6.987246 5.059300 15 6 0 2.380840 8.044481 4.920570 16 6 0 1.044650 7.520193 4.566573 17 6 0 0.090929 8.347706 4.105458 18 6 0 0.283506 9.778229 4.193643 19 6 0 1.558962 10.217516 4.182520 20 6 0 2.589601 9.395830 4.384401 21 6 0 3.039702 7.615087 6.291399 22 6 0 2.290622 6.927854 7.363305 23 6 0 1.090236 5.482059 8.895669 24 6 0 1.333302 6.743647 9.357392 25 6 0 0.942632 7.293550 10.668642 26 6 0 0.246432 6.522524 11.606327 27 6 0 -0.113441 7.052231 12.832474 28 6 0 0.221012 8.374228 13.142797 29 6 0 0.916221 9.154746 12.215231 30 6 0 1.270966 8.614279 10.991192 31 6 0 -0.149427 8.927601 14.412439 32 1 0 4.413033 5.519298 0.476851 33 1 0 5.925041 8.892387 2.399106 34 1 0 0.837736 6.466626 4.694961 35 1 0 -0.579362 10.398461 4.430180 36 1 0 3.646770 8.420258 6.691231 37 1 0 0.580735 4.667187 9.387384 38 1 0 -0.020620 5.496331 11.382915 39 1 0 -0.652565 6.446840 13.551700 40 1 0 1.175262 10.179270 12.456021 41 1 0 1.809414 9.212496 10.267277 42 1 0 5.278833 8.256621 4.810857 43 1 0 5.595459 6.522505 5.016075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245932 0.000000 3 F 5.951858 5.292236 0.000000 4 O 2.845870 4.923665 4.201600 0.000000 5 H 3.744513 5.126780 4.313184 0.981536 0.000000 6 N 7.596808 7.041393 4.061747 4.797189 4.075667 7 N 5.585372 6.055026 4.040859 2.739862 1.910401 8 N 5.634128 6.204133 2.977315 2.938889 2.485855 9 N 2.562883 5.662711 5.325450 4.204160 5.167987 10 N 9.352161 11.780736 12.254192 11.749503 12.726776 11 C 6.837295 6.569684 4.512865 4.002325 3.132813 12 C 6.900956 6.794217 3.014788 4.231941 3.728409 13 C 4.671470 6.139843 2.757938 2.414676 2.476548 14 C 3.356372 4.910917 2.959341 1.379081 1.913828 15 C 3.719773 3.692168 2.415558 2.485976 2.958831 16 C 3.617614 2.337403 3.602869 2.807096 3.190171 17 C 4.739219 1.344653 3.988998 4.125378 4.396609 18 C 5.669221 2.401948 3.558809 5.043776 5.341406 19 C 5.855485 3.583282 2.339818 4.857270 5.126042 20 C 5.130156 4.058346 1.353599 3.791061 4.065825 21 C 2.869491 4.873915 3.238071 2.400695 3.214698 22 C 1.743800 5.046043 4.663072 2.909009 3.875531 23 C 1.714968 6.074447 7.058695 4.514534 5.441517 24 C 2.543188 6.206842 6.649996 4.946356 5.920683 25 C 3.989215 7.223539 7.696132 6.400993 7.377692 26 C 4.705695 8.068201 9.029581 7.372767 8.335965 27 C 6.079554 9.154190 10.069319 8.703413 9.673078 28 C 6.767523 9.480010 9.958045 9.170700 10.148293 29 C 6.299394 8.779731 8.772702 8.418673 9.386744 30 C 4.984025 7.641829 7.563683 7.035003 8.002546 31 C 8.197059 10.736571 11.212572 10.596770 11.574231 32 H 7.352428 6.861608 5.487224 4.584158 3.633283 33 H 7.406473 7.252843 2.737589 4.923441 4.573422 34 H 3.017616 2.587232 4.482404 2.439867 2.839495 35 H 6.319276 2.661154 4.490200 6.026308 6.368582 36 H 3.733832 5.619454 3.028736 3.327183 4.060481 37 H 2.444679 6.689691 8.095903 5.282433 6.154315 38 H 4.431512 8.051084 9.368420 7.234359 8.165410 39 H 6.775448 9.895316 11.082024 9.497842 10.454987 40 H 7.123141 9.273472 8.913083 9.030838 9.981009 41 H 4.918536 7.250993 6.642404 6.581310 7.521471 42 H 5.267476 6.497751 2.223919 3.351864 3.512632 43 H 4.666310 6.967001 3.798553 2.601280 2.690456 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197791 6.630623 6.149570 0.000000 10 N 15.698819 14.237262 13.665011 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431814 12 C 1.321305 2.197955 1.339576 7.200839 14.602658 13 C 3.608948 2.433212 1.453655 4.892255 12.323708 14 C 4.483191 2.890335 2.442518 3.774900 11.368316 15 C 4.964557 3.795848 3.315032 3.604269 10.971826 16 C 5.587177 4.289726 4.231780 4.024583 11.128627 17 C 6.168131 5.235839 5.155988 4.838937 11.391339 18 C 6.431872 5.899132 5.522095 5.126789 11.275009 19 C 5.688337 5.399727 4.754695 5.073146 11.463751 20 C 4.802529 4.315967 3.553866 4.522291 11.463123 21 C 5.792966 4.353254 3.768779 2.409295 9.945578 22 C 7.090660 5.402204 5.044669 1.299105 8.870257 23 C 9.187263 7.247411 7.169116 2.303202 7.766191 24 C 9.310068 7.570345 7.251762 1.377653 6.860294 25 C 10.641121 8.983552 8.579174 2.458622 5.385850 26 C 11.817305 10.044952 9.752069 3.743090 4.826389 27 C 13.052227 11.344986 10.983859 4.878467 3.505831 28 C 13.232857 11.694425 11.182830 5.072184 2.591206 29 C 12.202506 10.805753 10.184525 4.219951 3.506280 30 C 10.875392 9.433789 8.845821 2.835799 4.827455 31 C 14.591872 13.099000 12.550743 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589193 16.196247 33 H 2.149191 3.226975 2.128950 7.345691 14.520846 34 H 5.902458 4.280867 4.497684 4.101681 11.203267 35 H 7.463913 6.980625 6.605411 5.586050 11.055764 36 H 6.046470 4.896411 4.044287 2.566759 9.704606 37 H 10.040481 8.017377 8.055471 3.346273 7.734409 38 H 11.857230 9.960719 9.809706 4.102906 5.626906 39 H 13.960139 12.182617 11.890706 5.843229 3.488311 40 H 12.521690 11.278938 10.552408 4.848550 3.489127 41 H 10.100614 8.806548 8.111310 2.457409 5.644116 42 H 3.934461 3.309119 2.068723 4.954282 12.123436 43 H 4.151326 2.778074 2.083241 5.079182 12.380172 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070877 3.611975 1.516218 0.000000 15 C 4.720406 4.144178 2.695960 1.568029 0.000000 16 C 5.116111 5.057265 3.898163 2.589647 1.478376 17 C 5.834086 5.739309 4.984113 3.819860 2.449499 18 C 6.396791 5.871445 5.300930 4.368287 2.816579 19 C 5.874130 4.961423 4.502990 3.884631 2.437680 20 C 4.942285 3.921697 3.176061 2.672463 1.468741 21 C 5.500245 4.800076 2.594257 1.467357 1.580395 22 C 6.622995 6.176978 3.871094 2.617110 2.687369 23 C 8.502924 8.397723 6.064539 4.789385 4.902354 24 C 8.808754 8.382772 6.024630 4.833282 4.740770 25 C 10.211153 9.655181 7.301408 6.185112 5.972661 26 C 11.292215 10.882419 8.499443 7.339253 7.181323 27 C 12.584873 12.072711 9.697359 8.585148 8.354892 28 C 12.902894 12.175625 9.859323 8.844171 8.507561 29 C 11.977555 11.100234 8.855148 7.920850 7.522624 30 C 10.613630 9.797185 7.528487 6.552868 6.197495 31 C 14.299351 13.510934 11.215779 10.236604 9.862948 32 H 1.080589 3.137197 4.464567 4.892093 5.500273 33 H 3.150964 1.079889 2.879938 4.054628 4.431488 34 H 5.195460 5.483866 4.174848 2.766727 2.218490 35 H 7.452633 6.918511 6.345356 5.378026 3.813725 36 H 5.973168 4.902597 2.750845 2.174911 2.208852 37 H 9.268207 9.315229 7.001958 5.728535 5.882085 38 H 11.217595 11.003684 8.618670 7.404147 7.349965 39 H 13.432577 13.013955 10.621403 9.482138 9.287110 40 H 12.407871 11.373678 9.223784 8.393310 7.924252 41 H 9.942429 8.981331 6.797557 5.919198 5.502551 42 H 4.148715 2.668300 1.085132 2.174787 2.907818 43 H 3.892976 3.180754 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743038 4.083672 3.662321 2.647692 22 C 3.118497 4.179498 4.711679 4.634070 3.879970 23 C 4.785095 5.670685 6.420042 6.697613 6.157697 24 C 4.861923 5.630214 6.080713 6.236825 5.774340 25 C 6.107129 6.701644 6.966613 7.141374 6.828160 26 C 7.154763 7.721302 8.096226 8.395749 8.118038 27 C 8.359742 8.825012 9.067416 9.361499 9.174357 28 C 8.657908 9.038314 9.058834 9.245235 9.130354 29 C 7.822418 8.191510 8.070621 8.128163 8.011255 30 C 6.521040 6.991200 6.966816 7.000809 6.782278 31 C 10.017370 10.326079 10.263274 10.451493 10.405914 32 H 5.663516 6.312469 7.000431 6.629552 5.798393 33 H 5.513533 6.102883 5.985983 4.898896 3.914079 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477832 4.397214 4.403813 3.725950 2.718604 37 H 5.620950 6.456383 7.292877 7.671616 7.171154 38 H 7.189808 7.816915 8.373337 8.753877 8.426063 39 H 9.206798 9.664241 9.977355 10.338780 10.161080 40 H 8.326533 8.617559 8.320033 8.282482 8.231961 41 H 5.995564 6.455159 6.287884 6.172282 5.937216 42 H 4.304685 5.236434 5.258283 4.251748 2.951548 43 H 4.680523 5.870301 6.284343 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615456 2.219634 1.365238 0.000000 25 C 4.864294 3.588323 2.539039 1.474583 0.000000 26 C 6.102828 4.727181 3.023613 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269107 2.794645 29 C 6.478542 5.512641 4.953625 3.762260 2.420059 30 C 5.120045 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331457 7.342473 9.050904 9.478807 10.911658 33 H 5.010650 6.458456 8.786979 8.609233 9.786006 34 H 2.952327 3.073056 4.321929 4.696870 6.031556 35 H 4.930409 5.374491 6.848296 6.425992 7.132697 36 H 1.084756 2.125580 4.475313 3.907886 4.939801 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457907 3.726151 4.039144 2.673909 2.143539 42 H 2.759941 4.148496 6.475201 6.207035 7.351448 43 H 3.058117 4.073787 6.035794 6.087850 7.361713 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452467 1.433680 2.452534 3.717609 32 H 11.926117 13.247652 13.643674 12.776296 11.401880 33 H 11.074103 12.194449 12.175028 11.023312 9.775566 34 H 6.936839 8.213817 8.682466 7.986652 6.666530 35 H 8.197678 9.056097 8.980413 8.024377 7.046552 36 H 6.270715 7.329772 7.304837 6.205639 4.916478 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631950 9.740303 9.747646 8.640820 7.374785 43 H 8.487845 9.693722 9.917518 8.980635 7.666732 31 32 33 34 35 31 C 0.000000 32 H 15.054341 0.000000 33 H 13.461819 4.166409 0.000000 34 H 10.072749 5.610048 6.085716 0.000000 35 H 10.099197 8.022409 6.978594 4.187793 0.000000 36 H 8.618908 6.900815 4.882187 3.961369 5.185155 37 H 6.628382 9.737053 9.759608 5.032183 7.665978 38 H 4.579107 11.772852 11.295703 6.812266 8.525468 39 H 2.673611 14.052484 13.176720 8.981270 9.940966 40 H 2.673770 13.255151 11.196339 8.609977 8.218326 41 H 4.593538 10.782903 8.885323 6.287660 6.417513 42 H 11.050185 5.198669 2.576495 4.789662 6.249068 43 H 11.272970 4.796781 3.545911 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634079 2.243046 0.000000 39 H 8.333349 4.693583 2.450806 0.000000 40 H 6.514238 6.336645 4.950920 4.297964 0.000000 41 H 4.097759 4.789958 4.289936 4.949507 2.475359 42 H 2.495238 7.476681 8.882306 10.717235 8.887318 43 H 3.194526 6.906374 8.551610 10.578299 9.394832 41 42 43 41 H 0.000000 42 H 6.536290 0.000000 43 H 7.010371 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202185 0.0637651 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4147906528 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3426 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2074 290. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001047 -0.000000044 -0.000000481 2 9 0.000000710 0.000001930 -0.000000428 3 9 0.000001471 -0.000000087 0.000000612 4 8 -0.000000469 0.000000079 -0.000000212 5 1 -0.000000364 0.000000018 -0.000000272 6 7 0.000000898 -0.000000105 0.000000290 7 7 0.000000145 0.000000003 0.000000065 8 7 0.000000414 -0.000000471 0.000000352 9 7 -0.000000398 -0.000000232 0.000000151 10 7 -0.000000596 -0.000000644 -0.000000204 11 6 0.000000307 -0.000000064 0.000000275 12 6 0.000000840 -0.000000419 0.000000769 13 6 0.000000167 -0.000000654 0.000000340 14 6 0.000000044 -0.000000195 0.000000113 15 6 0.000000674 0.000000071 0.000000213 16 6 0.000000169 0.000000917 -0.000000250 17 6 0.000000732 0.000001558 -0.000000281 18 6 0.000001350 0.000001254 0.000000161 19 6 0.000001048 0.000000807 0.000000393 20 6 0.000001235 0.000000370 0.000000436 21 6 0.000000250 -0.000000237 0.000000088 22 6 -0.000000365 -0.000000117 -0.000000115 23 6 -0.000001092 0.000000161 -0.000000539 24 6 -0.000000758 -0.000000137 -0.000000334 25 6 -0.000000735 -0.000000244 -0.000000272 26 6 -0.000001148 -0.000000077 -0.000000621 27 6 -0.000001226 -0.000000354 -0.000000536 28 6 -0.000000648 -0.000000467 -0.000000257 29 6 -0.000000101 -0.000000424 -0.000000003 30 6 -0.000000234 -0.000000537 0.000000025 31 6 -0.000000785 -0.000000321 0.000000253 32 1 0.000000219 0.000000322 -0.000000059 33 1 0.000001254 -0.000000616 0.000000849 34 1 -0.000000080 0.000000900 -0.000000435 35 1 0.000001640 0.000001513 0.000000102 36 1 0.000000379 -0.000000536 0.000000408 37 1 -0.000001538 0.000000178 -0.000000831 38 1 -0.000001606 0.000000067 -0.000000751 39 1 -0.000001582 -0.000000120 -0.000000656 40 1 0.000000198 -0.000000660 0.000000383 41 1 0.000000155 -0.000000510 0.000000291 42 1 0.000000597 -0.000000870 0.000000626 43 1 -0.000000124 -0.000001007 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001930 RMS 0.000000660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000287 RMS 0.000000077 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 108 185 DE= -1.55D-11 DEPred=-1.35D-11 R= 1.15D+00 Trust test= 1.15D+00 RLast= 9.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00260 0.00328 0.00360 0.00584 0.00998 Eigenvalues --- 0.01206 0.01538 0.01565 0.01648 0.01832 Eigenvalues --- 0.01873 0.01975 0.02023 0.02075 0.02115 Eigenvalues --- 0.02136 0.02170 0.02180 0.02189 0.02218 Eigenvalues --- 0.02227 0.02235 0.02280 0.02325 0.02450 Eigenvalues --- 0.02504 0.02551 0.02588 0.02657 0.02845 Eigenvalues --- 0.03577 0.03944 0.04408 0.05322 0.05653 Eigenvalues --- 0.05831 0.05971 0.06609 0.06730 0.07563 Eigenvalues --- 0.07779 0.08676 0.09194 0.10446 0.12607 Eigenvalues --- 0.13323 0.14606 0.15620 0.15895 0.15954 Eigenvalues --- 0.15998 0.16007 0.16023 0.16056 0.16118 Eigenvalues --- 0.16669 0.17827 0.19952 0.20449 0.21486 Eigenvalues --- 0.22029 0.22512 0.22913 0.23156 0.24007 Eigenvalues --- 0.24139 0.24342 0.24505 0.24679 0.24997 Eigenvalues --- 0.25239 0.25900 0.26274 0.27660 0.28513 Eigenvalues --- 0.29523 0.29817 0.31089 0.31931 0.32454 Eigenvalues --- 0.33169 0.33958 0.34474 0.35054 0.35166 Eigenvalues --- 0.35348 0.35386 0.35429 0.35479 0.35546 Eigenvalues --- 0.35615 0.35693 0.35856 0.35992 0.36026 Eigenvalues --- 0.36106 0.36204 0.36734 0.40939 0.42408 Eigenvalues --- 0.42758 0.44168 0.44563 0.46052 0.46611 Eigenvalues --- 0.46904 0.48169 0.48400 0.49358 0.49971 Eigenvalues --- 0.51209 0.51605 0.52474 0.52834 0.53930 Eigenvalues --- 0.55059 0.56513 0.57216 0.59370 0.60680 Eigenvalues --- 0.64969 0.67690 1.39989 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-1.09815018D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.60455555D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003359 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 0.00000 0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 -0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 -0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96314 -0.00000 0.00000 -0.00000 -0.00000 2.96314 R22 2.77290 -0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98651 0.00000 0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 -0.00000 0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 -0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 -0.00000 0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 -0.00000 0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 0.00000 0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 -0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 0.00000 0.00000 2.70926 R45 2.61590 0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 -0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 -0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79617 0.00000 0.00000 0.00000 0.00000 1.79617 A5 1.90787 0.00000 0.00000 0.00000 0.00000 1.90787 A6 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 -0.00000 0.00000 0.00000 0.00000 1.99788 A10 2.15941 -0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 -0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93104 0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88966 0.00000 0.00000 -0.00000 -0.00000 1.88966 A17 1.90191 -0.00000 0.00000 0.00000 0.00000 1.90191 A18 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A19 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A20 1.90505 -0.00000 0.00000 -0.00000 -0.00000 1.90505 A21 1.97114 0.00000 0.00000 0.00000 0.00000 1.97115 A22 2.00502 -0.00000 0.00000 0.00000 0.00000 2.00502 A23 2.00656 0.00000 0.00000 -0.00000 -0.00000 2.00656 A24 2.12703 -0.00000 0.00000 -0.00000 -0.00000 2.12703 A25 2.10828 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.18930 A45 2.02629 -0.00000 0.00000 0.00000 0.00000 2.02629 A46 2.14644 -0.00000 0.00000 0.00000 0.00000 2.14644 A47 1.92981 0.00000 0.00000 0.00000 0.00000 1.92981 A48 1.94080 -0.00000 0.00000 -0.00000 -0.00000 1.94080 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19489 0.00000 0.00000 0.00000 0.00000 2.19489 A51 2.09906 -0.00000 0.00000 -0.00000 -0.00000 2.09906 A52 1.93382 0.00000 0.00000 -0.00000 -0.00000 1.93382 A53 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A54 2.24915 -0.00000 0.00000 0.00000 0.00000 2.24915 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07772 -0.00000 0.00000 -0.00000 -0.00000 2.07772 A57 2.21202 0.00000 0.00000 -0.00000 -0.00000 2.21202 A58 2.12018 0.00000 0.00000 -0.00000 -0.00000 2.12018 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07434 0.00000 0.00000 0.00000 0.00000 2.07434 A61 2.10873 0.00000 0.00000 -0.00000 -0.00000 2.10873 A62 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A67 2.09400 -0.00000 0.00000 0.00000 0.00000 2.09400 A68 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 0.00000 0.00000 -0.00000 -0.00000 2.09528 A70 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A71 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A72 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 0.00000 -0.00000 -0.00000 2.07645 A75 2.09790 -0.00000 0.00000 0.00000 0.00000 2.09790 A76 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00920 0.00000 0.00000 0.00000 0.00000 0.00920 D2 3.12517 0.00000 0.00000 0.00000 0.00000 3.12517 D3 -0.00783 -0.00000 0.00000 0.00000 0.00000 -0.00783 D4 3.14006 -0.00000 0.00000 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-2.56369 D41 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 D42 -0.07523 0.00000 0.00000 0.00000 0.00000 -0.07523 D43 0.10053 -0.00000 0.00000 -0.00000 -0.00000 0.10053 D44 2.67384 -0.00000 0.00000 -0.00000 -0.00000 2.67384 D45 -2.36174 -0.00000 0.00000 0.00000 0.00000 -2.36174 D46 0.21157 -0.00000 0.00000 -0.00000 -0.00000 0.21157 D47 -2.85263 -0.00000 0.00000 -0.00001 -0.00001 -2.85264 D48 0.30341 -0.00000 0.00000 -0.00001 -0.00001 0.30340 D49 -0.25728 -0.00000 0.00000 -0.00000 -0.00000 -0.25728 D50 2.89876 -0.00000 0.00000 -0.00000 -0.00000 2.89875 D51 2.32185 -0.00000 0.00000 -0.00001 -0.00001 2.32185 D52 -0.80530 -0.00000 0.00000 -0.00001 -0.00001 -0.80530 D53 0.03046 0.00000 0.00000 0.00001 0.00001 0.03047 D54 3.04216 0.00000 0.00000 0.00001 0.00001 3.04217 D55 -2.52106 -0.00000 0.00000 0.00001 0.00001 -2.52105 D56 0.49064 -0.00000 0.00000 0.00001 0.00001 0.49065 D57 1.19109 0.00000 0.00000 0.00001 0.00001 1.19110 D58 -2.08039 0.00000 0.00000 0.00001 0.00001 -2.08039 D59 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0.00000 0.00000 0.00000 0.00016 D96 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D97 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D100 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00024 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D103 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D104 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.468754D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733281 5.276112 7.319217 2 9 0 -1.124143 7.878211 3.771827 3 9 0 3.834196 9.718514 3.961258 4 8 0 3.139200 5.677389 4.877630 5 1 0 3.376316 5.429704 3.957933 6 7 0 5.318369 7.406735 0.969487 7 7 0 4.494935 6.002099 2.518947 8 7 0 4.996981 7.113167 3.110073 9 7 0 2.017021 7.547533 8.471825 10 7 0 -0.448316 9.374276 15.437628 11 6 0 4.707999 6.228373 1.237042 12 6 0 5.478133 7.936548 2.169329 13 6 0 4.934104 7.260058 4.554920 14 6 0 3.530503 6.987253 5.059299 15 6 0 2.380834 8.044478 4.920565 16 6 0 1.044646 7.520181 4.566570 17 6 0 0.090918 8.347687 4.105460 18 6 0 0.283485 9.778212 4.193648 19 6 0 1.558938 10.217506 4.182519 20 6 0 2.589584 9.395828 4.384394 21 6 0 3.039698 7.615094 6.291396 22 6 0 2.290623 6.927857 7.363304 23 6 0 1.090246 5.482059 8.895671 24 6 0 1.333303 6.743650 9.357391 25 6 0 0.942632 7.293553 10.668641 26 6 0 0.246380 6.522545 11.606302 27 6 0 -0.113490 7.052251 12.832451 28 6 0 0.221018 8.374228 13.142798 29 6 0 0.916277 9.154729 12.215255 30 6 0 1.271018 8.614262 10.991214 31 6 0 -0.149417 8.927600 14.412443 32 1 0 4.413061 5.519282 0.476860 33 1 0 5.925024 8.892402 2.399097 34 1 0 0.837741 6.466611 4.694957 35 1 0 -0.579386 10.398437 4.430192 36 1 0 3.646760 8.420270 6.691226 37 1 0 0.580755 4.667183 9.387391 38 1 0 -0.020720 5.496369 11.382869 39 1 0 -0.652655 6.446874 13.551658 40 1 0 1.175359 10.179238 12.456065 41 1 0 1.809505 9.212466 10.267317 42 1 0 5.278822 8.256642 4.810851 43 1 0 5.595464 6.522531 5.016080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245929 0.000000 3 F 5.951862 5.292233 0.000000 4 O 2.845871 4.923669 4.201601 0.000000 5 H 3.744514 5.126788 4.313184 0.981536 0.000000 6 N 7.596808 7.041404 4.061747 4.797186 4.075664 7 N 5.585373 6.055043 4.040863 2.739861 1.910400 8 N 5.634128 6.204142 2.977317 2.938888 2.485854 9 N 2.562883 5.662706 5.325457 4.204161 5.167988 10 N 9.352161 11.780741 12.254202 11.749503 12.726777 11 C 6.837295 6.569702 4.512867 4.002324 3.132811 12 C 6.900956 6.794223 3.014787 4.231939 3.728406 13 C 4.671471 6.139846 2.757940 2.414677 2.476548 14 C 3.356373 4.910919 2.959343 1.379081 1.913828 15 C 3.719772 3.692169 2.415559 2.485976 2.958833 16 C 3.617613 2.337403 3.602868 2.807097 3.190175 17 C 4.739216 1.344653 3.988996 4.125381 4.396616 18 C 5.669215 2.401948 3.558809 5.043778 5.341413 19 C 5.855480 3.583280 2.339818 4.857270 5.126047 20 C 5.130156 4.058346 1.353599 3.791062 4.065828 21 C 2.869491 4.873914 3.238077 2.400695 3.214699 22 C 1.743800 5.046039 4.663078 2.909009 3.875532 23 C 1.714968 6.074442 7.058700 4.514535 5.441518 24 C 2.543188 6.206835 6.650002 4.946356 5.920684 25 C 3.989215 7.223533 7.696139 6.400993 7.377693 26 C 4.705695 8.068157 9.029581 7.372769 8.335967 27 C 6.079554 9.154154 10.069321 8.703414 9.673079 28 C 6.767522 9.480010 9.958053 9.170700 10.148294 29 C 6.299393 8.779766 8.772717 8.418671 9.386744 30 C 4.984024 7.641866 7.563698 7.035002 8.002545 31 C 8.197058 10.736574 11.212581 10.596770 11.574231 32 H 7.352428 6.861632 5.487227 4.584157 3.633282 33 H 7.406473 7.252843 2.737584 4.923439 4.573419 34 H 3.017618 2.587233 4.482402 2.439868 2.839497 35 H 6.319265 2.661155 4.490200 6.026308 6.368589 36 H 3.733832 5.619452 3.028744 3.327183 4.060482 37 H 2.444679 6.689689 8.095909 5.282434 6.154316 38 H 4.431512 8.051004 9.368414 7.234362 8.165412 39 H 6.775448 9.895258 11.082022 9.497844 10.454989 40 H 7.123140 9.273533 8.913103 9.030836 9.981008 41 H 4.918535 7.251064 6.642427 6.581306 7.521470 42 H 5.267478 6.497750 2.223920 3.351864 3.512632 43 H 4.666311 6.967005 3.798555 2.601282 2.690458 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197792 6.630625 6.149570 0.000000 10 N 15.698821 14.237262 13.665009 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830941 15.431816 12 C 1.321305 2.197955 1.339576 7.200839 14.602658 13 C 3.608948 2.433212 1.453655 4.892255 12.323704 14 C 4.483190 2.890337 2.442518 3.774901 11.368315 15 C 4.964560 3.795854 3.315034 3.604269 10.971830 16 C 5.587181 4.289735 4.231784 4.024583 11.128634 17 C 6.168141 5.235855 5.155996 4.838932 11.391343 18 C 6.431888 5.899150 5.522106 5.126780 11.275007 19 C 5.688351 5.399742 4.754704 5.073139 11.463750 20 C 4.802536 4.315976 3.553871 4.522290 11.463127 21 C 5.792967 4.353256 3.768780 2.409295 9.945578 22 C 7.090661 5.402205 5.044669 1.299105 8.870257 23 C 9.187263 7.247411 7.169117 2.303202 7.766191 24 C 9.310068 7.570346 7.251762 1.377652 6.860294 25 C 10.641122 8.983553 8.579174 2.458621 5.385850 26 C 11.817305 10.044954 9.752074 3.743089 4.826390 27 C 13.052228 11.344988 10.983863 4.878467 3.505832 28 C 13.232858 11.694425 11.182829 5.072183 2.591206 29 C 12.202508 10.805751 10.184520 4.219951 3.506280 30 C 10.875394 9.433788 8.845816 2.835798 4.827455 31 C 14.591874 13.099000 12.550742 6.472169 1.157525 32 H 2.150522 2.099984 3.132929 8.589195 16.196251 33 H 2.149191 3.226975 2.128950 7.345691 14.520845 34 H 5.902456 4.280871 4.497684 4.101686 11.203278 35 H 7.463932 6.980643 6.605421 5.586034 11.055756 36 H 6.046472 4.896413 4.044289 2.566759 9.704603 37 H 10.040480 8.017377 8.055471 3.346273 7.734409 38 H 11.857229 9.960724 9.809714 4.102906 5.626906 39 H 13.960140 12.182620 11.890712 5.843229 3.488312 40 H 12.521692 11.278935 10.552400 4.848549 3.489127 41 H 10.100616 8.806545 8.111301 2.457408 5.644117 42 H 3.934461 3.309119 2.068723 4.954283 12.123432 43 H 4.151327 2.778073 2.083241 5.079179 12.380161 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070878 3.611974 1.516218 0.000000 15 C 4.720411 4.144178 2.695959 1.568028 0.000000 16 C 5.116120 5.057266 3.898164 2.589648 1.478377 17 C 5.834103 5.739315 4.984115 3.819861 2.449500 18 C 6.396812 5.871454 5.300932 4.368287 2.816579 19 C 5.874148 4.961431 4.502991 3.884630 2.437678 20 C 4.942295 3.921700 3.176061 2.672463 1.468742 21 C 5.500247 4.800076 2.594257 1.467357 1.580395 22 C 6.622996 6.176978 3.871094 2.617111 2.687369 23 C 8.502925 8.397723 6.064540 4.789386 4.902354 24 C 8.808755 8.382772 6.024630 4.833283 4.740770 25 C 10.211154 9.655181 7.301407 6.185112 5.972662 26 C 11.292216 10.882422 8.499450 7.339255 7.181312 27 C 12.584873 12.072713 9.697365 8.585150 8.354884 28 C 12.902896 12.175625 9.859320 8.844170 8.507564 29 C 11.977557 11.100231 8.855136 7.920848 7.522638 30 C 10.613632 9.797182 7.528475 6.552866 6.197509 31 C 14.299353 13.510934 11.215776 10.236604 9.862951 32 H 1.080589 3.137197 4.464567 4.892095 5.500280 33 H 3.150964 1.079889 2.879938 4.054627 4.431485 34 H 5.195462 5.483863 4.174848 2.766727 2.218490 35 H 7.452656 6.918521 6.345357 5.378024 3.813724 36 H 5.973171 4.902598 2.750845 2.174911 2.208852 37 H 9.268206 9.315229 7.001958 5.728535 5.882086 38 H 11.217594 11.003689 8.618686 7.404151 7.349944 39 H 13.432577 13.013958 10.621414 9.482140 9.287096 40 H 12.407875 11.373673 9.223765 8.393308 7.924274 41 H 9.942432 8.981325 6.797535 5.919194 5.502578 42 H 4.148714 2.668300 1.085132 2.174787 2.907815 43 H 3.892975 3.180755 1.092709 2.117050 3.557990 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772644 2.378496 1.349031 0.000000 20 C 2.436816 2.723919 2.345356 1.333469 0.000000 21 C 2.638989 3.743036 4.083668 3.662316 2.647692 22 C 3.118497 4.179494 4.711672 4.634063 3.879969 23 C 4.785095 5.670679 6.420032 6.697606 6.157696 24 C 4.861922 5.630208 6.080702 6.236817 5.774339 25 C 6.107130 6.701639 6.966602 7.141366 6.828160 26 C 7.154741 7.721265 8.096183 8.395718 8.118024 27 C 8.359726 8.824982 9.067379 9.361472 9.174346 28 C 8.657912 9.038313 9.058828 9.245231 9.130356 29 C 7.822442 8.191539 8.070647 8.128182 8.011271 30 C 6.521066 6.991231 6.966843 7.000829 6.782295 31 C 10.017376 10.326081 10.263270 10.451491 10.405918 32 H 5.663528 6.312491 7.000457 6.629573 5.798405 33 H 5.513530 6.102883 5.985987 4.898898 3.914077 34 H 1.081342 2.108008 3.394880 3.853820 3.427202 35 H 3.307634 2.181819 1.088659 2.160210 3.324108 36 H 3.477832 4.397212 4.403808 3.725946 2.718604 37 H 5.620952 6.456380 7.292870 7.671611 7.171154 38 H 7.189766 7.816851 8.373268 8.753827 8.426038 39 H 9.206770 9.664194 9.977300 10.338741 10.161061 40 H 8.326571 8.617609 8.320084 8.282521 8.231988 41 H 5.995611 6.455221 6.287946 6.172330 5.937249 42 H 4.304683 5.236432 5.258281 4.251744 2.951544 43 H 4.680524 5.870303 6.284344 5.535450 4.205969 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615457 2.219634 1.365237 0.000000 25 C 4.864293 3.588323 2.539039 1.474582 0.000000 26 C 6.102828 4.727180 3.023613 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447345 6.306964 5.211361 4.269106 2.794645 29 C 6.478541 5.512641 4.953625 3.762260 2.420059 30 C 5.120045 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331459 7.342475 9.050904 9.478809 10.911660 33 H 5.010649 6.458456 8.786978 8.609233 9.786005 34 H 2.952329 3.073059 4.321933 4.696874 6.031562 35 H 4.930401 5.374479 6.848281 6.425975 7.132678 36 H 1.084756 2.125580 4.475313 3.907886 4.939801 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.307000 4.852665 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932080 6.144224 5.894670 4.629253 3.402385 41 H 4.457906 3.726151 4.039143 2.673908 2.143539 42 H 2.759941 4.148497 6.475202 6.207036 7.351449 43 H 3.058114 4.073785 6.035794 6.087848 7.361710 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398512 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716904 2.452468 1.433681 2.452535 3.717610 32 H 11.926116 13.247652 13.643677 12.776302 11.401885 33 H 11.074106 12.194452 12.175027 11.023307 9.775561 34 H 6.936824 8.213807 8.682475 7.986678 6.666558 35 H 8.197621 9.056047 8.980400 8.024402 7.046580 36 H 6.270719 7.329774 7.304835 6.205632 4.916470 37 H 2.911656 4.247230 5.289109 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402940 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631959 9.740311 9.747644 8.640808 7.374773 43 H 8.487857 9.693730 9.917510 8.980611 7.666707 31 32 33 34 35 31 C 0.000000 32 H 15.054345 0.000000 33 H 13.461818 4.166409 0.000000 34 H 10.072759 5.610052 6.085711 0.000000 35 H 10.099187 8.022438 6.978598 4.187793 0.000000 36 H 8.618905 6.900818 4.882188 3.961371 5.185146 37 H 6.628382 9.737053 9.759607 5.032189 7.665966 38 H 4.579107 11.772849 11.295709 6.812231 8.525380 39 H 2.673611 14.052482 13.176725 8.981249 9.940894 40 H 2.673770 13.255159 11.196332 8.610016 8.218383 41 H 4.593538 10.782910 8.885315 6.287706 6.417583 42 H 11.050182 5.198669 2.576494 4.789660 6.249063 43 H 11.272961 4.796781 3.545913 4.768876 7.314006 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634087 2.243046 0.000000 39 H 8.333354 4.693583 2.450806 0.000000 40 H 6.514227 6.336644 4.950920 4.297965 0.000000 41 H 4.097744 4.789958 4.289936 4.949507 2.475359 42 H 2.495238 7.476682 8.882324 10.717247 8.887298 43 H 3.194522 6.906373 8.551639 10.578318 9.394796 41 42 43 41 H 0.000000 42 H 6.536267 0.000000 43 H 7.010330 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202181 0.0637650 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4144848481 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000033 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2092. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3206 3079. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2092. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2146 411. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000992 0.000000128 -0.000000548 2 9 0.000000535 0.000001885 -0.000000508 3 9 0.000001238 -0.000000079 0.000000709 4 8 -0.000000425 -0.000000011 -0.000000313 5 1 -0.000000385 0.000000084 -0.000000112 6 7 0.000000898 -0.000000090 0.000000547 7 7 0.000000021 -0.000000178 0.000000040 8 7 0.000000457 -0.000000290 0.000000384 9 7 -0.000000209 -0.000000285 -0.000000205 10 7 -0.000000584 -0.000000724 -0.000000373 11 6 0.000000350 0.000000064 0.000000152 12 6 0.000000939 -0.000000505 0.000000487 13 6 0.000000245 -0.000000632 0.000000398 14 6 -0.000000126 -0.000000323 0.000000110 15 6 0.000000468 0.000000560 -0.000000059 16 6 0.000000432 0.000000945 -0.000000119 17 6 0.000000779 0.000001151 -0.000000097 18 6 0.000001349 0.000001275 0.000000080 19 6 0.000001913 0.000000754 0.000000387 20 6 0.000000894 0.000000251 0.000000420 21 6 0.000000114 -0.000000275 0.000000329 22 6 -0.000000329 -0.000000109 -0.000000059 23 6 -0.000001138 0.000000033 -0.000000670 24 6 -0.000000723 -0.000000083 -0.000000228 25 6 -0.000000707 -0.000000165 -0.000000218 26 6 -0.000001145 -0.000000109 -0.000000537 27 6 -0.000001130 -0.000000081 -0.000000371 28 6 -0.000000721 -0.000000489 -0.000000164 29 6 -0.000000283 -0.000000504 0.000000176 30 6 -0.000000275 -0.000000498 0.000000025 31 6 -0.000000696 -0.000000355 0.000000133 32 1 0.000000188 0.000000338 -0.000000044 33 1 0.000001220 -0.000000674 0.000000867 34 1 -0.000000100 0.000000969 -0.000000438 35 1 0.000001430 0.000001655 0.000000106 36 1 0.000000368 -0.000000551 0.000000398 37 1 -0.000001598 0.000000134 -0.000000796 38 1 -0.000001533 -0.000000021 -0.000000746 39 1 -0.000001484 -0.000000134 -0.000000662 40 1 0.000000113 -0.000000672 0.000000325 41 1 0.000000096 -0.000000480 0.000000215 42 1 0.000000612 -0.000000837 0.000000639 43 1 -0.000000077 -0.000001071 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001913 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000336 RMS 0.000000062 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 108 186 DE= 5.09D-11 DEPred=-3.47D-11 R=-1.47D+00 Trust test=-1.47D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00241 0.00292 0.00389 0.00615 0.01004 Eigenvalues --- 0.01209 0.01536 0.01572 0.01647 0.01832 Eigenvalues --- 0.01874 0.01975 0.02026 0.02075 0.02115 Eigenvalues --- 0.02136 0.02170 0.02180 0.02191 0.02218 Eigenvalues --- 0.02228 0.02235 0.02283 0.02329 0.02448 Eigenvalues --- 0.02503 0.02551 0.02589 0.02657 0.02854 Eigenvalues --- 0.03541 0.03939 0.04376 0.05357 0.05654 Eigenvalues --- 0.05832 0.05971 0.06608 0.06730 0.07568 Eigenvalues --- 0.07786 0.08693 0.09193 0.10465 0.12634 Eigenvalues --- 0.13318 0.14635 0.15653 0.15895 0.15956 Eigenvalues --- 0.15998 0.16007 0.16023 0.16055 0.16122 Eigenvalues --- 0.16708 0.17828 0.19996 0.20536 0.21489 Eigenvalues --- 0.22027 0.22511 0.22913 0.23174 0.24008 Eigenvalues --- 0.24142 0.24348 0.24530 0.24679 0.24995 Eigenvalues --- 0.25239 0.25902 0.26283 0.27608 0.28523 Eigenvalues --- 0.29528 0.29818 0.31043 0.31950 0.32451 Eigenvalues --- 0.33170 0.33961 0.34481 0.35055 0.35162 Eigenvalues --- 0.35348 0.35388 0.35429 0.35480 0.35546 Eigenvalues --- 0.35615 0.35728 0.35872 0.35999 0.36034 Eigenvalues --- 0.36110 0.36210 0.36737 0.40940 0.42411 Eigenvalues --- 0.42758 0.44149 0.44583 0.46052 0.46651 Eigenvalues --- 0.46905 0.48173 0.48401 0.49364 0.49972 Eigenvalues --- 0.51249 0.51640 0.52456 0.52825 0.53920 Eigenvalues --- 0.55039 0.56531 0.57214 0.59474 0.60702 Eigenvalues --- 0.64980 0.67692 1.40726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-5.61091685D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.40617658D-03 Quartic linear search produced a step of -0.83845. Iteration 1 RMS(Cart)= 0.00002899 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 -0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 -0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 -0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 -0.00000 -0.00000 0.00000 -0.00000 1.85483 R6 2.60609 -0.00000 -0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 0.00000 -0.00000 0.00000 0.00000 2.55824 R8 2.49691 -0.00000 -0.00000 0.00000 -0.00000 2.49691 R9 2.56053 0.00000 0.00000 -0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 0.00000 -0.00000 0.00000 2.53143 R12 2.74701 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 -0.00000 0.00000 -0.00000 2.45495 R14 2.60339 0.00000 0.00000 -0.00000 0.00000 2.60339 R15 2.18741 -0.00000 -0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86524 0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 0.00000 0.00000 -0.00000 0.00000 2.06492 R21 2.96314 0.00000 0.00000 0.00000 0.00000 2.96315 R22 2.77290 0.00000 -0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 -0.00000 -0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 -0.00000 -0.00000 0.00000 -0.00000 2.77552 R25 2.98651 0.00000 0.00000 0.00000 0.00000 2.98651 R26 2.54025 -0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73277 0.00000 -0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 0.00000 0.00000 -0.00000 0.00000 2.05727 R31 2.51989 -0.00000 0.00000 0.00000 0.00000 2.51989 R32 2.79168 -0.00000 -0.00000 0.00000 -0.00000 2.79168 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 0.00000 0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 -0.00000 -0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 -0.00000 0.00000 2.04780 R41 2.64280 -0.00000 -0.00000 0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 -0.00000 0.00000 0.00000 2.64082 R44 2.70926 -0.00000 -0.00000 0.00000 0.00000 2.70926 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 0.00000 2.04566 A1 1.55365 -0.00000 -0.00000 0.00000 -0.00000 1.55365 A2 1.86980 0.00000 -0.00000 0.00000 -0.00000 1.86980 A3 1.79679 0.00000 0.00000 -0.00000 0.00000 1.79679 A4 1.79617 -0.00000 -0.00000 0.00000 -0.00000 1.79617 A5 1.90787 -0.00000 -0.00000 0.00000 0.00000 1.90787 A6 2.09492 0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 -0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99788 0.00000 -0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 -0.00000 -0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 0.00000 -0.00000 -0.00000 -0.00000 1.93104 A16 1.88966 -0.00000 0.00000 0.00000 0.00000 1.88966 A17 1.90191 -0.00000 -0.00000 -0.00000 -0.00000 1.90191 A18 1.96153 0.00000 0.00000 -0.00000 0.00000 1.96153 A19 1.87388 -0.00000 -0.00000 0.00000 -0.00000 1.87388 A20 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A21 1.97115 -0.00000 -0.00000 0.00000 -0.00000 1.97114 A22 2.00502 0.00000 -0.00000 -0.00000 -0.00000 2.00502 A23 2.00656 0.00000 0.00000 0.00000 0.00000 2.00656 A24 2.12703 -0.00000 0.00000 -0.00000 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2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A44 2.18930 -0.00000 -0.00000 0.00000 0.00000 2.18930 A45 2.02629 0.00000 -0.00000 -0.00000 -0.00000 2.02629 A46 2.14644 0.00000 -0.00000 -0.00000 -0.00000 2.14644 A47 1.92981 -0.00000 -0.00000 -0.00000 -0.00000 1.92981 A48 1.94080 0.00000 0.00000 -0.00000 -0.00000 1.94080 A49 1.98896 0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19489 -0.00000 -0.00000 0.00000 0.00000 2.19489 A51 2.09906 0.00000 0.00000 -0.00000 -0.00000 2.09906 A52 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A53 2.10020 -0.00000 0.00000 0.00000 0.00000 2.10020 A54 2.24915 -0.00000 -0.00000 -0.00000 -0.00000 2.24915 A55 1.99344 -0.00000 -0.00000 0.00000 -0.00000 1.99344 A56 2.07772 0.00000 0.00000 -0.00000 -0.00000 2.07772 A57 2.21202 -0.00000 0.00000 0.00000 0.00000 2.21202 A58 2.12018 -0.00000 0.00000 0.00000 0.00000 2.12018 A59 2.08866 0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07434 -0.00000 -0.00000 0.00000 -0.00000 2.07434 A61 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A62 2.10157 -0.00000 -0.00000 0.00000 0.00000 2.10157 A63 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 0.00000 0.00000 -0.00000 0.00000 2.09030 A65 2.09876 -0.00000 -0.00000 0.00000 -0.00000 2.09876 A66 2.09413 -0.00000 0.00000 -0.00000 0.00000 2.09413 A67 2.09400 -0.00000 -0.00000 -0.00000 -0.00000 2.09400 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09017 0.00000 0.00000 -0.00000 0.00000 2.09017 A71 2.09369 -0.00000 0.00000 -0.00000 0.00000 2.09369 A72 2.09932 0.00000 -0.00000 0.00000 -0.00000 2.09932 A73 2.10883 -0.00000 -0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 0.00000 0.00000 0.00000 2.07645 A75 2.09790 0.00000 -0.00000 -0.00000 -0.00000 2.09790 A76 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 A77 3.14184 -0.00000 -0.00000 -0.00000 -0.00000 3.14184 D1 0.00920 -0.00000 -0.00000 0.00000 0.00000 0.00920 D2 3.12517 -0.00000 -0.00000 0.00001 0.00001 3.12518 D3 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1.19108 D58 -2.08039 -0.00000 -0.00001 -0.00000 -0.00001 -2.08040 D59 -0.21495 0.00000 -0.00000 -0.00000 -0.00001 -0.21496 D60 -2.56676 0.00000 -0.00000 -0.00000 -0.00000 -2.56676 D61 2.31333 0.00000 0.00000 -0.00000 -0.00000 2.31333 D62 -0.03847 0.00000 0.00000 -0.00000 0.00000 -0.03847 D63 3.13312 -0.00000 -0.00000 -0.00000 -0.00000 3.13312 D64 -0.20402 0.00000 -0.00000 -0.00000 -0.00000 -0.20402 D65 -0.02306 -0.00000 -0.00000 0.00000 -0.00000 -0.02306 D66 2.92299 0.00000 -0.00000 -0.00000 -0.00000 2.92299 D67 -2.84908 -0.00000 -0.00000 -0.00000 -0.00000 -2.84909 D68 0.46852 0.00000 -0.00000 -0.00000 -0.00000 0.46852 D69 0.48412 -0.00000 -0.00000 0.00000 -0.00000 0.48412 D70 -2.48146 -0.00000 -0.00000 0.00000 -0.00000 -2.48146 D71 -0.25695 0.00000 0.00000 -0.00000 0.00000 -0.25695 D72 2.69625 0.00000 0.00000 -0.00000 0.00000 2.69625 D73 2.76717 0.00000 0.00000 0.00000 0.00001 2.76717 D74 -0.24004 0.00000 0.00000 0.00000 0.00000 -0.24004 D75 -0.09101 0.00000 0.00000 -0.00001 -0.00001 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-0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.316617D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733257 5.276114 7.319210 2 9 0 -1.124133 7.878226 3.771817 3 9 0 3.834216 9.718512 3.961283 4 8 0 3.139193 5.677384 4.877627 5 1 0 3.376306 5.429702 3.957930 6 7 0 5.318363 7.406743 0.969488 7 7 0 4.494924 6.002102 2.518941 8 7 0 4.996978 7.113162 3.110073 9 7 0 2.017029 7.547526 8.471830 10 7 0 -0.448323 9.374282 15.437624 11 6 0 4.707985 6.228382 1.237037 12 6 0 5.478134 7.936547 2.169333 13 6 0 4.934106 7.260044 4.554921 14 6 0 3.530504 6.987245 5.059301 15 6 0 2.380840 8.044478 4.920571 16 6 0 1.044651 7.520187 4.566572 17 6 0 0.090929 8.347697 4.105455 18 6 0 0.283502 9.778221 4.193642 19 6 0 1.558957 10.217512 4.182521 20 6 0 2.589598 9.395828 4.384404 21 6 0 3.039703 7.615085 6.291399 22 6 0 2.290623 6.927852 7.363306 23 6 0 1.090223 5.482063 8.895664 24 6 0 1.333300 6.743647 9.357392 25 6 0 0.942632 7.293550 10.668643 26 6 0 0.246426 6.522527 11.606325 27 6 0 -0.113446 7.052236 12.832472 28 6 0 0.221016 8.374230 13.142797 29 6 0 0.916233 9.154744 12.215235 30 6 0 1.270975 8.614276 10.991195 31 6 0 -0.149421 8.927603 14.412441 32 1 0 4.413041 5.519299 0.476851 33 1 0 5.925030 8.892397 2.399107 34 1 0 0.837740 6.466619 4.694959 35 1 0 -0.579368 10.398450 4.430178 36 1 0 3.646769 8.420257 6.691231 37 1 0 0.580714 4.667194 9.387377 38 1 0 -0.020634 5.496337 11.382911 39 1 0 -0.652577 6.446848 13.551696 40 1 0 1.175282 10.179266 12.456028 41 1 0 1.809430 9.212490 10.267282 42 1 0 5.278833 8.256624 4.810859 43 1 0 5.595462 6.522509 5.016074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245918 0.000000 3 F 5.951857 5.292237 0.000000 4 O 2.845874 4.923664 4.201602 0.000000 5 H 3.744516 5.126778 4.313187 0.981536 0.000000 6 N 7.596810 7.041384 4.061750 4.797188 4.075667 7 N 5.585378 6.055025 4.040865 2.739863 1.910402 8 N 5.634133 6.204129 2.977318 2.938889 2.485855 9 N 2.562883 5.662718 5.325446 4.204162 5.167989 10 N 9.352161 11.780745 12.254184 11.749505 12.726778 11 C 6.837299 6.569680 4.512870 4.002325 3.132813 12 C 6.900959 6.794209 3.014788 4.231940 3.728408 13 C 4.671477 6.139841 2.757939 2.414676 2.476548 14 C 3.356375 4.910916 2.959341 1.379081 1.913828 15 C 3.719768 3.692168 2.415558 2.485976 2.958832 16 C 3.617604 2.337402 3.602870 2.807095 3.190170 17 C 4.739207 1.344653 3.988999 4.125377 4.396608 18 C 5.669209 2.401948 3.558809 5.043776 5.341406 19 C 5.855477 3.583281 2.339818 4.857271 5.126044 20 C 5.130151 4.058346 1.353599 3.791062 4.065827 21 C 2.869491 4.873916 3.238070 2.400695 3.214698 22 C 1.743800 5.046044 4.663070 2.909010 3.875532 23 C 1.714968 6.074436 7.058690 4.514538 5.441520 24 C 2.543188 6.206842 6.649992 4.946358 5.920686 25 C 3.989215 7.223542 7.696127 6.400995 7.377694 26 C 4.705695 8.068200 9.029574 7.372770 8.335968 27 C 6.079554 9.154191 10.069312 8.703415 9.673081 28 C 6.767523 9.480016 9.958037 9.170702 10.148295 29 C 6.299393 8.779743 8.772694 8.418674 9.386745 30 C 4.984025 7.641840 7.563676 7.035004 8.002546 31 C 8.197059 10.736579 11.212564 10.596772 11.574233 32 H 7.352432 6.861606 5.487231 4.584158 3.633284 33 H 7.406475 7.252832 2.737584 4.923439 4.573421 34 H 3.017606 2.587232 4.482405 2.439866 2.839494 35 H 6.319262 2.661154 4.490200 6.026307 6.368582 36 H 3.733834 5.619456 3.028732 3.327183 4.060481 37 H 2.444679 6.689674 8.095899 5.282437 6.154320 38 H 4.431512 8.051078 9.368414 7.234363 8.165414 39 H 6.775448 9.895313 11.082017 9.497845 10.454991 40 H 7.123140 9.273489 8.913075 9.030838 9.981009 41 H 4.918535 7.251008 6.642397 6.581309 7.521471 42 H 5.267482 6.497750 2.223918 3.351864 3.512632 43 H 4.666322 6.967000 3.798553 2.601280 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197790 6.630625 6.149569 0.000000 10 N 15.698816 14.237263 13.665009 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830940 15.431814 12 C 1.321305 2.197955 1.339576 7.200836 14.602654 13 C 3.608948 2.433211 1.453655 4.892254 12.323707 14 C 4.483190 2.890336 2.442517 3.774900 11.368315 15 C 4.964554 3.795850 3.315030 3.604270 10.971825 16 C 5.587172 4.289726 4.231778 4.024588 11.128631 17 C 6.168124 5.235839 5.155985 4.838943 11.391344 18 C 6.431866 5.899133 5.522093 5.126793 11.275011 19 C 5.688333 5.399730 4.754694 5.073148 11.463749 20 C 4.802528 4.315970 3.553866 4.522290 11.463119 21 C 5.792965 4.353255 3.768778 2.409295 9.945578 22 C 7.090660 5.402206 5.044669 1.299105 8.870257 23 C 9.187265 7.247415 7.169120 2.303202 7.766191 24 C 9.310067 7.570348 7.251763 1.377652 6.860295 25 C 10.641120 8.983555 8.579174 2.458621 5.385850 26 C 11.817304 10.044955 9.752071 3.743089 4.826390 27 C 13.052226 11.344989 10.983860 4.878467 3.505832 28 C 13.232854 11.694426 11.182829 5.072183 2.591206 29 C 12.202503 10.805753 10.184522 4.219950 3.506281 30 C 10.875389 9.433789 8.845819 2.835798 4.827456 31 C 14.591869 13.099001 12.550742 6.472169 1.157525 32 H 2.150522 2.099984 3.132929 8.589194 16.196249 33 H 2.149191 3.226975 2.128950 7.345687 14.520839 34 H 5.902453 4.280867 4.497682 4.101687 11.203272 35 H 7.463908 6.980626 6.605409 5.586054 11.055766 36 H 6.046469 4.896412 4.044287 2.566757 9.704603 37 H 10.040483 8.017383 8.055476 3.346273 7.734409 38 H 11.857230 9.960724 9.809709 4.102906 5.626906 39 H 13.960139 12.182620 11.890707 5.843229 3.488312 40 H 12.521685 11.278937 10.552403 4.848549 3.489127 41 H 10.100610 8.806547 8.111306 2.457408 5.644117 42 H 3.934462 3.309119 2.068723 4.954280 12.123432 43 H 4.151326 2.778072 2.083241 5.079182 12.380171 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070877 3.611973 1.516218 0.000000 15 C 4.720406 4.144175 2.695960 1.568029 0.000000 16 C 5.116110 5.057259 3.898162 2.589647 1.478376 17 C 5.834083 5.739302 4.984112 3.819860 2.449500 18 C 6.396790 5.871438 5.300929 4.368287 2.816579 19 C 5.874131 4.961418 4.502991 3.884632 2.437680 20 C 4.942287 3.921693 3.176062 2.672464 1.468742 21 C 5.500245 4.800074 2.594257 1.467357 1.580396 22 C 6.622996 6.176977 3.871095 2.617111 2.687369 23 C 8.502927 8.397725 6.064544 4.789387 4.902350 24 C 8.808755 8.382771 6.024632 4.833284 4.740768 25 C 10.211154 9.655179 7.301409 6.185112 5.972660 26 C 11.292217 10.882418 8.499445 7.339254 7.181321 27 C 12.584874 12.072709 9.697361 8.585149 8.354890 28 C 12.902895 12.175622 9.859322 8.844170 8.507561 29 C 11.977554 11.100228 8.855144 7.920849 7.522625 30 C 10.613629 9.797180 7.528485 6.552867 6.197495 31 C 14.299352 13.510930 11.215778 10.236604 9.862947 32 H 1.080589 3.137197 4.464567 4.892094 5.500274 33 H 3.150964 1.079889 2.879938 4.054626 4.431482 34 H 5.195458 5.483860 4.174847 2.766726 2.218490 35 H 7.452632 6.918505 6.345356 5.378026 3.813725 36 H 5.973168 4.902595 2.750845 2.174911 2.208852 37 H 9.268210 9.315232 7.001965 5.728537 5.882080 38 H 11.217597 11.003685 8.618674 7.404149 7.349962 39 H 13.432579 13.013954 10.621406 9.482139 9.287107 40 H 12.407870 11.373671 9.223779 8.393309 7.924254 41 H 9.942427 8.981325 6.797552 5.919196 5.502553 42 H 4.148715 2.668300 1.085132 2.174787 2.907818 43 H 3.892974 3.180755 1.092709 2.117050 3.557992 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411875 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638990 3.743039 4.083673 3.662322 2.647692 22 C 3.118498 4.179499 4.711678 4.634068 3.879968 23 C 4.785088 5.670675 6.420030 6.697604 6.157691 24 C 4.861923 5.630213 6.080709 6.236822 5.774336 25 C 6.107131 6.701646 6.966612 7.141371 6.828157 26 C 7.154762 7.721300 8.096220 8.395744 8.118033 27 C 8.359741 8.825011 9.067411 9.361493 9.174352 28 C 8.657910 9.038318 9.058834 9.245233 9.130351 29 C 7.822424 8.191519 8.070627 8.128164 8.011253 30 C 6.521045 6.991207 6.966821 7.000809 6.782277 31 C 10.017373 10.326084 10.263275 10.451491 10.405911 32 H 5.663516 6.312469 7.000432 6.629555 5.798396 33 H 5.513525 6.102873 5.985973 4.898887 3.914072 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160209 3.324107 36 H 3.477833 4.397216 4.403815 3.725951 2.718604 37 H 5.620941 6.456369 7.292861 7.671604 7.171146 38 H 7.189804 7.816909 8.373328 8.753868 8.426057 39 H 9.206796 9.664238 9.977347 10.338773 10.161074 40 H 8.326541 8.617571 8.320043 8.282486 8.231961 41 H 5.995572 6.455171 6.287894 6.172287 5.937216 42 H 4.304684 5.236433 5.258283 4.251749 2.951548 43 H 4.680522 5.870300 6.284344 5.535452 4.205971 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615456 2.219634 1.365237 0.000000 25 C 4.864293 3.588323 2.539039 1.474582 0.000000 26 C 6.102828 4.727181 3.023613 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447345 6.306964 5.211361 4.269106 2.794645 29 C 6.478541 5.512640 4.953625 3.762260 2.420059 30 C 5.120044 4.128593 3.772887 2.484441 1.398630 31 C 8.822954 7.722896 6.621426 5.702775 4.228325 32 H 6.331457 7.342475 9.050907 9.478810 10.911660 33 H 5.010647 6.458454 8.786979 8.609230 9.786001 34 H 2.952327 3.073057 4.321923 4.696872 6.031560 35 H 4.930410 5.374490 6.848282 6.425988 7.132695 36 H 1.084756 2.125580 4.475314 3.907886 4.939800 37 H 4.931711 3.482991 1.079534 2.208833 2.944550 38 H 6.307000 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064266 4.650159 3.401998 40 H 6.932080 6.144224 5.894670 4.629253 3.402385 41 H 4.457905 3.726150 4.039143 2.673908 2.143539 42 H 2.759941 4.148496 6.475205 6.207036 7.351447 43 H 3.058117 4.073790 6.035804 6.087854 7.361716 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398512 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716904 2.452468 1.433681 2.452535 3.717610 32 H 11.926120 13.247654 13.643676 12.776297 11.401881 33 H 11.074100 12.194445 12.175022 11.023304 9.775559 34 H 6.936840 8.213819 8.682471 7.986659 6.666536 35 H 8.197670 9.056091 8.980413 8.024384 7.046559 36 H 6.270714 7.329771 7.304835 6.205635 4.916475 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381991 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631950 9.740303 9.747643 8.640814 7.374781 43 H 8.487849 9.693726 9.917518 8.980632 7.666730 31 32 33 34 35 31 C 0.000000 32 H 15.054343 0.000000 33 H 13.461812 4.166409 0.000000 34 H 10.072754 5.610047 6.085709 0.000000 35 H 10.099199 8.022410 6.978584 4.187792 0.000000 36 H 8.618905 6.900815 4.882184 3.961370 5.185157 37 H 6.628382 9.737057 9.759609 5.032174 7.665958 38 H 4.579107 11.772856 11.295702 6.812265 8.525456 39 H 2.673611 14.052487 13.176717 8.981270 9.940956 40 H 2.673770 13.255152 11.196330 8.609986 8.218339 41 H 4.593538 10.782903 8.885315 6.287669 6.417527 42 H 11.050182 5.198669 2.576495 4.789661 6.249068 43 H 11.272970 4.796779 3.545914 4.768873 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545753 0.000000 38 H 6.634079 2.243046 0.000000 39 H 8.333348 4.693583 2.450806 0.000000 40 H 6.514233 6.336645 4.950920 4.297965 0.000000 41 H 4.097755 4.789958 4.289936 4.949507 2.475359 42 H 2.495237 7.476687 8.882308 10.717236 8.887311 43 H 3.194527 6.906387 8.551618 10.578305 9.394827 41 42 43 41 H 0.000000 42 H 6.536283 0.000000 43 H 7.010366 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202186 0.0637650 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4148840760 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000060 -0.000053 0.000034 Rot= 1.000000 0.000001 -0.000001 -0.000003 Ang= 0.00 deg. B after Tr= -0.000032 0.000026 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1769. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1757 1262. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1769. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1752 1269. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001007 0.000000171 -0.000000594 2 9 0.000000494 0.000001878 -0.000000520 3 9 0.000001267 -0.000000126 0.000000666 4 8 -0.000000452 -0.000000007 -0.000000271 5 1 -0.000000384 0.000000072 -0.000000170 6 7 0.000000851 -0.000000151 0.000000478 7 7 -0.000000003 -0.000000138 0.000000096 8 7 0.000000498 -0.000000390 0.000000393 9 7 -0.000000331 -0.000000197 -0.000000205 10 7 -0.000000641 -0.000000589 -0.000000083 11 6 0.000000443 0.000000121 0.000000079 12 6 0.000000868 -0.000000466 0.000000545 13 6 0.000000228 -0.000000627 0.000000436 14 6 -0.000000052 -0.000000304 0.000000159 15 6 0.000000456 0.000000447 0.000000001 16 6 0.000000402 0.000000872 -0.000000151 17 6 0.000000926 0.000001321 -0.000000085 18 6 0.000001293 0.000001262 0.000000038 19 6 0.000001707 0.000000788 0.000000460 20 6 0.000001031 0.000000237 0.000000422 21 6 0.000000133 -0.000000257 0.000000344 22 6 -0.000000359 -0.000000164 -0.000000117 23 6 -0.000001060 -0.000000049 -0.000000564 24 6 -0.000000747 -0.000000075 -0.000000299 25 6 -0.000000687 -0.000000198 -0.000000217 26 6 -0.000001328 -0.000000089 -0.000000497 27 6 -0.000001060 -0.000000081 -0.000000385 28 6 -0.000000712 -0.000000404 -0.000000091 29 6 -0.000000359 -0.000000567 0.000000194 30 6 -0.000000113 -0.000000425 0.000000141 31 6 -0.000000604 -0.000000578 -0.000000323 32 1 0.000000190 0.000000338 -0.000000032 33 1 0.000001241 -0.000000686 0.000000843 34 1 -0.000000081 0.000001016 -0.000000476 35 1 0.000001481 0.000001627 0.000000118 36 1 0.000000352 -0.000000557 0.000000384 37 1 -0.000001549 0.000000127 -0.000000797 38 1 -0.000001539 0.000000001 -0.000000748 39 1 -0.000001471 -0.000000147 -0.000000673 40 1 0.000000115 -0.000000668 0.000000305 41 1 0.000000062 -0.000000477 0.000000216 42 1 0.000000615 -0.000000840 0.000000618 43 1 -0.000000112 -0.000001023 0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001878 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000061 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 108 187 DE= -5.32D-11 DEPred=-1.32D-11 R= 4.04D+00 Trust test= 4.04D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00212 0.00289 0.00410 0.00630 0.01007 Eigenvalues --- 0.01210 0.01536 0.01572 0.01650 0.01832 Eigenvalues --- 0.01874 0.01974 0.02029 0.02074 0.02115 Eigenvalues --- 0.02136 0.02170 0.02180 0.02190 0.02218 Eigenvalues --- 0.02228 0.02235 0.02284 0.02334 0.02448 Eigenvalues --- 0.02504 0.02552 0.02590 0.02657 0.02850 Eigenvalues --- 0.03528 0.03938 0.04369 0.05399 0.05652 Eigenvalues --- 0.05841 0.05972 0.06607 0.06730 0.07566 Eigenvalues --- 0.07785 0.08698 0.09194 0.10470 0.12662 Eigenvalues --- 0.13319 0.14644 0.15679 0.15895 0.15959 Eigenvalues --- 0.15998 0.16007 0.16023 0.16055 0.16122 Eigenvalues --- 0.16735 0.17835 0.20033 0.20588 0.21497 Eigenvalues --- 0.22027 0.22518 0.22913 0.23223 0.24009 Eigenvalues --- 0.24149 0.24352 0.24533 0.24679 0.24996 Eigenvalues --- 0.25244 0.25903 0.26295 0.27644 0.28548 Eigenvalues --- 0.29540 0.29818 0.31062 0.31951 0.32449 Eigenvalues --- 0.33170 0.33962 0.34486 0.35054 0.35162 Eigenvalues --- 0.35348 0.35390 0.35429 0.35480 0.35546 Eigenvalues --- 0.35615 0.35730 0.35874 0.36000 0.36036 Eigenvalues --- 0.36108 0.36207 0.36738 0.40951 0.42420 Eigenvalues --- 0.42758 0.44132 0.44592 0.46053 0.46686 Eigenvalues --- 0.46907 0.48172 0.48404 0.49366 0.49975 Eigenvalues --- 0.51263 0.51679 0.52464 0.52827 0.53934 Eigenvalues --- 0.55148 0.56549 0.57216 0.59456 0.60697 Eigenvalues --- 0.64980 0.67690 1.40896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-6.18676033D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11779608D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 -0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R4 2.55793 -0.00000 0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 -0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 -0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96315 -0.00000 0.00000 -0.00000 -0.00000 2.96315 R22 2.77290 -0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 -0.00000 0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 -0.00000 0.00000 -0.00000 -0.00000 2.77552 R25 2.98651 0.00000 0.00000 0.00000 0.00000 2.98651 R26 2.54025 -0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 0.00000 0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 0.00000 0.00000 0.00000 0.00000 2.05727 R31 2.51989 -0.00000 0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57993 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64456 0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 -0.00000 0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 -0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79617 -0.00000 0.00000 0.00000 0.00000 1.79617 A5 1.90787 -0.00000 0.00000 -0.00000 -0.00000 1.90787 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 0.00000 0.00000 0.00000 0.00000 1.99788 A10 2.15941 -0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 -0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 -0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93104 -0.00000 0.00000 -0.00000 -0.00000 1.93104 A16 1.88966 0.00000 0.00000 -0.00000 -0.00000 1.88966 A17 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A18 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A19 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A20 1.90505 -0.00000 0.00000 -0.00000 -0.00000 1.90505 A21 1.97114 -0.00000 0.00000 0.00000 0.00000 1.97114 A22 2.00502 0.00000 0.00000 -0.00000 -0.00000 2.00502 A23 2.00656 0.00000 0.00000 -0.00000 -0.00000 2.00656 A24 2.12703 -0.00000 0.00000 0.00000 0.00000 2.12703 A25 2.10828 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-0.00000 -2.56369 D41 2.45032 -0.00000 0.00000 -0.00000 -0.00000 2.45032 D42 -0.07523 -0.00000 0.00000 -0.00000 -0.00000 -0.07523 D43 0.10052 0.00000 0.00000 0.00000 0.00000 0.10053 D44 2.67384 0.00000 0.00000 0.00000 0.00000 2.67384 D45 -2.36174 0.00000 0.00000 0.00000 0.00000 -2.36174 D46 0.21157 0.00000 0.00000 0.00000 0.00000 0.21157 D47 -2.85263 -0.00000 0.00000 -0.00000 -0.00000 -2.85263 D48 0.30341 -0.00000 0.00000 -0.00000 -0.00000 0.30341 D49 -0.25728 0.00000 0.00000 -0.00000 -0.00000 -0.25728 D50 2.89876 -0.00000 0.00000 -0.00000 -0.00000 2.89876 D51 2.32185 0.00000 0.00000 -0.00000 -0.00000 2.32185 D52 -0.80530 -0.00000 0.00000 -0.00000 -0.00000 -0.80530 D53 0.03046 0.00000 0.00000 0.00000 0.00000 0.03046 D54 3.04216 0.00000 0.00000 0.00000 0.00000 3.04216 D55 -2.52106 0.00000 0.00000 0.00000 0.00000 -2.52106 D56 0.49064 0.00000 0.00000 0.00000 0.00000 0.49065 D57 1.19108 -0.00000 0.00000 0.00000 0.00000 1.19109 D58 -2.08040 0.00000 0.00000 0.00000 0.00000 -2.08039 D59 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0.00001 0.00001 1.24800 D78 -1.92070 -0.00000 0.00000 0.00000 0.00000 -1.92070 D79 -2.68764 0.00000 0.00000 0.00001 0.00001 -2.68763 D80 0.42685 0.00000 0.00000 0.00000 0.00000 0.42685 D81 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D82 -3.13557 -0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D84 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D85 3.14095 0.00000 0.00000 0.00001 0.00001 3.14097 D86 -0.00065 0.00000 0.00000 0.00001 0.00001 -0.00064 D87 -0.00136 0.00000 0.00000 0.00001 0.00001 -0.00134 D88 3.14022 0.00000 0.00000 0.00001 0.00001 3.14024 D89 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D90 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D91 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D92 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D93 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D94 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D95 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D96 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 D100 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D101 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D103 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D104 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D105 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-8.214718D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733257 5.276115 7.319209 2 9 0 -1.124132 7.878243 3.771810 3 9 0 3.834222 9.718510 3.961281 4 8 0 3.139185 5.677386 4.877627 5 1 0 3.376299 5.429703 3.957930 6 7 0 5.318368 7.406734 0.969491 7 7 0 4.494919 6.002098 2.518943 8 7 0 4.996978 7.113156 3.110076 9 7 0 2.017021 7.547529 8.471827 10 7 0 -0.448321 9.374276 15.437627 11 6 0 4.707984 6.228377 1.237039 12 6 0 5.478139 7.936538 2.169336 13 6 0 4.934103 7.260040 4.554924 14 6 0 3.530500 6.987246 5.059301 15 6 0 2.380840 8.044482 4.920568 16 6 0 1.044650 7.520196 4.566567 17 6 0 0.090931 8.347710 4.105450 18 6 0 0.283509 9.778233 4.193638 19 6 0 1.558966 10.217519 4.182519 20 6 0 2.589603 9.395831 4.384402 21 6 0 3.039698 7.615087 6.291399 22 6 0 2.290616 6.927855 7.363304 23 6 0 1.090226 5.482062 8.895665 24 6 0 1.333298 6.743648 9.357391 25 6 0 0.942631 7.293550 10.668643 26 6 0 0.246445 6.522518 11.606334 27 6 0 -0.113425 7.052225 12.832482 28 6 0 0.221016 8.374226 13.142799 29 6 0 0.916211 9.154749 12.215227 30 6 0 1.270953 8.614282 10.991187 31 6 0 -0.149420 8.927599 14.412443 32 1 0 4.413038 5.519294 0.476854 33 1 0 5.925040 8.892386 2.399109 34 1 0 0.837735 6.466628 4.694953 35 1 0 -0.579359 10.398466 4.430172 36 1 0 3.646766 8.420258 6.691231 37 1 0 0.580722 4.667190 9.387379 38 1 0 -0.020597 5.496322 11.382927 39 1 0 -0.652538 6.446830 13.551713 40 1 0 1.175243 10.179277 12.456014 41 1 0 1.809391 9.212503 10.267268 42 1 0 5.278833 8.256619 4.810861 43 1 0 5.595456 6.522503 5.016079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245930 0.000000 3 F 5.951858 5.292235 0.000000 4 O 2.845870 4.923665 4.201601 0.000000 5 H 3.744513 5.126779 4.313186 0.981536 0.000000 6 N 7.596807 7.041386 4.061749 4.797188 4.075666 7 N 5.585373 6.055025 4.040863 2.739862 1.910401 8 N 5.634128 6.204130 2.977317 2.938889 2.485855 9 N 2.562883 5.662718 5.325449 4.204160 5.167987 10 N 9.352161 11.780752 12.254191 11.749502 12.726776 11 C 6.837295 6.569680 4.512868 4.002324 3.132812 12 C 6.900955 6.794211 3.014789 4.231940 3.728408 13 C 4.671472 6.139842 2.757938 2.414676 2.476548 14 C 3.356372 4.910917 2.959341 1.379081 1.913828 15 C 3.719771 3.692168 2.415558 2.485976 2.958831 16 C 3.617612 2.337402 3.602869 2.807096 3.190170 17 C 4.739217 1.344653 3.988998 4.125378 4.396609 18 C 5.669218 2.401948 3.558809 5.043776 5.341406 19 C 5.855483 3.583281 2.339818 4.857271 5.126044 20 C 5.130155 4.058346 1.353599 3.791062 4.065826 21 C 2.869491 4.873916 3.238070 2.400695 3.214698 22 C 1.743800 5.046045 4.663071 2.909009 3.875531 23 C 1.714969 6.074451 7.058694 4.514534 5.441517 24 C 2.543188 6.206850 6.649995 4.946356 5.920683 25 C 3.989215 7.223551 7.696131 6.400992 7.377692 26 C 4.705695 8.068224 9.029581 7.372767 8.335965 27 C 6.079554 9.154213 10.069320 8.703412 9.673078 28 C 6.767523 9.480024 9.958044 9.170700 10.148293 29 C 6.299394 8.779736 8.772699 8.418673 9.386744 30 C 4.984025 7.641832 7.563679 7.035003 8.002546 31 C 8.197059 10.736586 11.212570 10.596770 11.574231 32 H 7.352428 6.861605 5.487228 4.584157 3.633283 33 H 7.406473 7.252835 2.737586 4.923440 4.573420 34 H 3.017616 2.587232 4.482404 2.439867 2.839494 35 H 6.319272 2.661154 4.490200 6.026307 6.368582 36 H 3.733833 5.619454 3.028733 3.327183 4.060482 37 H 2.444679 6.689694 8.095902 5.282433 6.154316 38 H 4.431512 8.051115 9.368422 7.234358 8.165410 39 H 6.775448 9.895345 11.082026 9.497841 10.454987 40 H 7.123141 9.273472 8.913078 9.030838 9.981009 41 H 4.918536 7.250985 6.642398 6.581310 7.521471 42 H 5.267478 6.497750 2.223918 3.351864 3.512632 43 H 4.666313 6.967001 3.798553 2.601280 2.690456 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197790 6.630623 6.149569 0.000000 10 N 15.698818 14.237261 13.665009 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431813 12 C 1.321305 2.197955 1.339576 7.200837 14.602656 13 C 3.608948 2.433212 1.453655 4.892254 12.323706 14 C 4.483190 2.890336 2.442517 3.774900 11.368315 15 C 4.964555 3.795849 3.315031 3.604271 10.971829 16 C 5.587172 4.289725 4.231778 4.024588 11.128636 17 C 6.168125 5.235839 5.155986 4.838943 11.391351 18 C 6.431868 5.899133 5.522095 5.126794 11.275019 19 C 5.688336 5.399730 4.754696 5.073148 11.463757 20 C 4.802528 4.315969 3.553866 4.522291 11.463125 21 C 5.792965 4.353254 3.768779 2.409295 9.945578 22 C 7.090659 5.402204 5.044668 1.299105 8.870257 23 C 9.187262 7.247411 7.169116 2.303202 7.766191 24 C 9.310067 7.570345 7.251761 1.377652 6.860294 25 C 10.641120 8.983552 8.579173 2.458622 5.385850 26 C 11.817304 10.044951 9.752067 3.743089 4.826389 27 C 13.052226 11.344986 10.983857 4.878467 3.505832 28 C 13.232856 11.694424 11.182828 5.072183 2.591206 29 C 12.202505 10.805753 10.184525 4.219951 3.506280 30 C 10.875391 9.433789 8.845821 2.835799 4.827455 31 C 14.591871 13.098999 12.550742 6.472170 1.157525 32 H 2.150521 2.099984 3.132929 8.589193 16.196248 33 H 2.149191 3.226975 2.128950 7.345689 14.520843 34 H 5.902452 4.280865 4.497681 4.101688 11.203277 35 H 7.463910 6.980626 6.605410 5.586054 11.055776 36 H 6.046470 4.896412 4.044288 2.566758 9.704603 37 H 10.040480 8.017377 8.055471 3.346273 7.734409 38 H 11.857229 9.960718 9.809703 4.102906 5.626906 39 H 13.960138 12.182616 11.890703 5.843229 3.488311 40 H 12.521689 11.278938 10.552408 4.848549 3.489127 41 H 10.100613 8.806549 8.111311 2.457409 5.644116 42 H 3.934462 3.309119 2.068724 4.954281 12.123433 43 H 4.151327 2.778073 2.083242 5.079180 12.380167 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070877 3.611973 1.516218 0.000000 15 C 4.720405 4.144176 2.695960 1.568029 0.000000 16 C 5.116109 5.057260 3.898162 2.589647 1.478376 17 C 5.834084 5.739303 4.984112 3.819860 2.449499 18 C 6.396791 5.871440 5.300929 4.368287 2.816579 19 C 5.874132 4.961421 4.502990 3.884631 2.437680 20 C 4.942286 3.921695 3.176061 2.672463 1.468741 21 C 5.500245 4.800075 2.594258 1.467357 1.580396 22 C 6.622995 6.176977 3.871094 2.617111 2.687370 23 C 8.502924 8.397722 6.064539 4.789385 4.902354 24 C 8.808753 8.382770 6.024629 4.833282 4.740772 25 C 10.211152 9.655179 7.301407 6.185112 5.972664 26 C 11.292215 10.882417 8.499439 7.339252 7.181328 27 C 12.584873 12.072708 9.697355 8.585147 8.354898 28 C 12.902894 12.175623 9.859321 8.844170 8.507565 29 C 11.977555 11.100232 8.855147 7.920850 7.522625 30 C 10.613629 9.797183 7.528488 6.552867 6.197494 31 C 14.299351 13.510932 11.215777 10.236603 9.862951 32 H 1.080589 3.137197 4.464567 4.892094 5.500273 33 H 3.150964 1.079889 2.879938 4.054627 4.431484 34 H 5.195456 5.483860 4.174847 2.766727 2.218490 35 H 7.452633 6.918507 6.345356 5.378026 3.813725 36 H 5.973168 4.902596 2.750846 2.174911 2.208852 37 H 9.268206 9.315228 7.001959 5.728535 5.882085 38 H 11.217595 11.003682 8.618665 7.404147 7.349973 39 H 13.432577 13.013952 10.621398 9.482137 9.287117 40 H 12.407871 11.373677 9.223784 8.393310 7.924251 41 H 9.942429 8.981331 6.797560 5.919198 5.502548 42 H 4.148715 2.668300 1.085132 2.174787 2.907818 43 H 3.892976 3.180755 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378497 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638990 3.743038 4.083672 3.662320 2.647692 22 C 3.118499 4.179500 4.711679 4.634069 3.879969 23 C 4.785098 5.670687 6.420042 6.697613 6.157696 24 C 4.861928 5.630220 6.080717 6.236827 5.774341 25 C 6.107136 6.701653 6.966620 7.141378 6.828162 26 C 7.154776 7.721320 8.096241 8.395759 8.118043 27 C 8.359754 8.825029 9.067431 9.361509 9.174362 28 C 8.657916 9.038325 9.058843 9.245240 9.130357 29 C 7.822421 8.191514 8.070622 8.128162 8.011254 30 C 6.521042 6.991201 6.966815 7.000806 6.782276 31 C 10.017378 10.326091 10.263283 10.451499 10.405917 32 H 5.663515 6.312468 7.000432 6.629555 5.798395 33 H 5.513527 6.102875 5.985977 4.898890 3.914074 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477832 4.397214 4.403813 3.725949 2.718603 37 H 5.620952 6.456385 7.292877 7.671615 7.171153 38 H 7.189825 7.816939 8.373358 8.753891 8.426071 39 H 9.206814 9.664263 9.977375 10.338793 10.161087 40 H 8.326532 8.617557 8.320029 8.282477 8.231958 41 H 5.995559 6.455152 6.287874 6.172272 5.937210 42 H 4.304684 5.236433 5.258282 4.251747 2.951547 43 H 4.680523 5.870300 6.284343 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615456 2.219634 1.365238 0.000000 25 C 4.864293 3.588323 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447345 6.306965 5.211361 4.269107 2.794645 29 C 6.478542 5.512641 4.953626 3.762260 2.420059 30 C 5.120045 4.128594 3.772887 2.484441 1.398630 31 C 8.822954 7.722896 6.621426 5.702775 4.228325 32 H 6.331457 7.342473 9.050904 9.478808 10.911658 33 H 5.010649 6.458455 8.786977 8.609231 9.786003 34 H 2.952328 3.073059 4.321933 4.696877 6.031565 35 H 4.930409 5.374491 6.848296 6.425997 7.132704 36 H 1.084756 2.125580 4.475313 3.907885 4.939800 37 H 4.931710 3.482991 1.079534 2.208833 2.944551 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064266 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457907 3.726152 4.039144 2.673909 2.143539 42 H 2.759942 4.148496 6.475201 6.207034 7.351447 43 H 3.058117 4.073787 6.035794 6.087848 7.361710 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406282 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717609 32 H 11.926118 13.247653 13.643675 12.776296 11.401880 33 H 11.074100 12.194446 12.175026 11.023310 9.775564 34 H 6.936854 8.213831 8.682476 7.986657 6.666533 35 H 8.197696 9.056116 8.980424 8.024378 7.046551 36 H 6.270712 7.329769 7.304835 6.205638 4.916478 37 H 2.911656 4.247230 5.289110 5.314834 4.316035 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631946 9.740299 9.747643 8.640819 7.374785 43 H 8.487837 9.693714 9.917513 8.980634 7.666732 31 32 33 34 35 31 C 0.000000 32 H 15.054342 0.000000 33 H 13.461816 4.166409 0.000000 34 H 10.072759 5.610044 6.085710 0.000000 35 H 10.099209 8.022410 6.978588 4.187792 0.000000 36 H 8.618906 6.900815 4.882187 3.961370 5.185154 37 H 6.628382 9.737053 9.759607 5.032186 7.665977 38 H 4.579107 11.772854 11.295699 6.812285 8.525493 39 H 2.673611 14.052485 13.176716 8.981287 9.940990 40 H 2.673770 13.255151 11.196338 8.609979 8.218321 41 H 4.593537 10.782902 8.885323 6.287658 6.417501 42 H 11.050182 5.198669 2.576495 4.789661 6.249067 43 H 11.272966 4.796781 3.545913 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634076 2.243046 0.000000 39 H 8.333345 4.693583 2.450806 0.000000 40 H 6.514237 6.336645 4.950920 4.297964 0.000000 41 H 4.097760 4.789958 4.289936 4.949507 2.475359 42 H 2.495238 7.476682 8.882300 10.717229 8.887319 43 H 3.194527 6.906375 8.551600 10.578290 9.394834 41 42 43 41 H 0.000000 42 H 6.536293 0.000000 43 H 7.010376 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202183 0.0637650 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4146869654 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2227 184. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2139 418. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001034 0.000000058 -0.000000435 2 9 0.000000677 0.000001942 -0.000000462 3 9 0.000001387 -0.000000073 0.000000642 4 8 -0.000000419 0.000000068 -0.000000263 5 1 -0.000000380 0.000000041 -0.000000198 6 7 0.000000926 -0.000000055 0.000000526 7 7 0.000000101 -0.000000155 0.000000036 8 7 0.000000469 -0.000000350 0.000000343 9 7 -0.000000223 -0.000000265 -0.000000009 10 7 -0.000000605 -0.000000654 -0.000000253 11 6 0.000000266 -0.000000011 0.000000247 12 6 0.000000893 -0.000000419 0.000000529 13 6 0.000000223 -0.000000651 0.000000343 14 6 -0.000000117 -0.000000269 0.000000110 15 6 0.000000651 0.000000373 0.000000046 16 6 0.000000324 0.000000979 -0.000000150 17 6 0.000000602 0.000001207 -0.000000208 18 6 0.000001389 0.000001385 0.000000130 19 6 0.000001551 0.000000716 0.000000370 20 6 0.000000984 0.000000293 0.000000492 21 6 0.000000160 -0.000000174 0.000000086 22 6 -0.000000304 -0.000000115 -0.000000107 23 6 -0.000001118 0.000000103 -0.000000614 24 6 -0.000000827 -0.000000173 -0.000000226 25 6 -0.000000720 -0.000000215 -0.000000251 26 6 -0.000001120 -0.000000108 -0.000000627 27 6 -0.000001246 -0.000000297 -0.000000471 28 6 -0.000000684 -0.000000470 -0.000000221 29 6 -0.000000099 -0.000000413 0.000000027 30 6 -0.000000259 -0.000000545 -0.000000005 31 6 -0.000000762 -0.000000330 0.000000276 32 1 0.000000203 0.000000314 -0.000000040 33 1 0.000001246 -0.000000646 0.000000883 34 1 -0.000000097 0.000000901 -0.000000430 35 1 0.000001508 0.000001571 0.000000103 36 1 0.000000384 -0.000000575 0.000000423 37 1 -0.000001597 0.000000180 -0.000000807 38 1 -0.000001596 0.000000035 -0.000000763 39 1 -0.000001548 -0.000000122 -0.000000659 40 1 0.000000167 -0.000000666 0.000000365 41 1 0.000000145 -0.000000501 0.000000257 42 1 0.000000602 -0.000000863 0.000000623 43 1 -0.000000101 -0.000001051 0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001942 RMS 0.000000658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000052 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 108 188 DE= -2.73D-12 DEPred=-8.21D-12 R= 3.32D-01 Trust test= 3.32D-01 RLast= 3.43D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00240 0.00292 0.00399 0.00624 0.01003 Eigenvalues --- 0.01210 0.01537 0.01579 0.01654 0.01832 Eigenvalues --- 0.01874 0.01976 0.02028 0.02075 0.02115 Eigenvalues --- 0.02136 0.02170 0.02179 0.02190 0.02218 Eigenvalues --- 0.02228 0.02235 0.02283 0.02333 0.02448 Eigenvalues --- 0.02506 0.02554 0.02589 0.02657 0.02852 Eigenvalues --- 0.03595 0.03944 0.04427 0.05381 0.05656 Eigenvalues --- 0.05837 0.05972 0.06613 0.06730 0.07567 Eigenvalues --- 0.07790 0.08692 0.09194 0.10466 0.12648 Eigenvalues --- 0.13321 0.14649 0.15666 0.15895 0.15958 Eigenvalues --- 0.15998 0.16007 0.16023 0.16056 0.16122 Eigenvalues --- 0.16721 0.17837 0.20013 0.20569 0.21493 Eigenvalues --- 0.22028 0.22540 0.22913 0.23203 0.24009 Eigenvalues --- 0.24145 0.24349 0.24525 0.24678 0.24996 Eigenvalues --- 0.25245 0.25902 0.26287 0.27670 0.28539 Eigenvalues --- 0.29530 0.29820 0.31046 0.31959 0.32455 Eigenvalues --- 0.33170 0.33963 0.34484 0.35054 0.35163 Eigenvalues --- 0.35347 0.35389 0.35429 0.35480 0.35546 Eigenvalues --- 0.35615 0.35727 0.35871 0.36000 0.36035 Eigenvalues --- 0.36120 0.36212 0.36739 0.40954 0.42424 Eigenvalues --- 0.42758 0.44160 0.44587 0.46052 0.46658 Eigenvalues --- 0.46907 0.48172 0.48404 0.49366 0.49997 Eigenvalues --- 0.51258 0.51648 0.52460 0.52828 0.53929 Eigenvalues --- 0.55097 0.56544 0.57215 0.59459 0.60708 Eigenvalues --- 0.64978 0.67693 1.40854 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-4.88681095D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.40215094D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001857 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 -0.00000 0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 -0.00000 0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96315 -0.00000 0.00000 -0.00000 -0.00000 2.96314 R22 2.77290 -0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 -0.00000 0.00000 -0.00000 -0.00000 2.77552 R25 2.98651 0.00000 0.00000 0.00000 0.00000 2.98652 R26 2.54025 -0.00000 0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 0.00000 0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 0.00000 0.00000 0.00000 0.00000 2.05727 R31 2.51989 -0.00000 0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57993 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 0.00000 0.00000 2.70926 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79617 -0.00000 0.00000 -0.00000 -0.00000 1.79617 A5 1.90787 0.00000 0.00000 0.00000 0.00000 1.90787 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99788 -0.00000 0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88966 -0.00000 0.00000 0.00000 0.00000 1.88966 A17 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A18 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A19 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A20 1.90505 0.00000 0.00000 -0.00000 -0.00000 1.90505 A21 1.97114 0.00000 0.00000 0.00000 0.00000 1.97115 A22 2.00502 -0.00000 0.00000 0.00000 0.00000 2.00502 A23 2.00656 0.00000 0.00000 0.00000 0.00000 2.00656 A24 2.12703 0.00000 0.00000 -0.00000 -0.00000 2.12703 A25 2.10828 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 2.45032 D42 -0.07523 0.00000 0.00000 0.00000 0.00000 -0.07523 D43 0.10053 -0.00000 0.00000 -0.00000 -0.00000 0.10052 D44 2.67384 -0.00000 0.00000 -0.00000 -0.00000 2.67384 D45 -2.36174 -0.00000 0.00000 -0.00000 -0.00000 -2.36174 D46 0.21157 -0.00000 0.00000 -0.00000 -0.00000 0.21157 D47 -2.85263 -0.00000 0.00000 -0.00000 -0.00000 -2.85263 D48 0.30341 -0.00000 0.00000 -0.00000 -0.00000 0.30340 D49 -0.25728 0.00000 0.00000 -0.00000 -0.00000 -0.25728 D50 2.89876 0.00000 0.00000 -0.00000 -0.00000 2.89876 D51 2.32185 0.00000 0.00000 -0.00000 -0.00000 2.32185 D52 -0.80530 0.00000 0.00000 -0.00000 -0.00000 -0.80530 D53 0.03046 -0.00000 0.00000 0.00000 0.00000 0.03046 D54 3.04216 -0.00000 0.00000 0.00000 0.00000 3.04216 D55 -2.52106 -0.00000 0.00000 0.00000 0.00000 -2.52106 D56 0.49065 -0.00000 0.00000 -0.00000 -0.00000 0.49065 D57 1.19109 0.00000 0.00000 0.00000 0.00000 1.19109 D58 -2.08039 0.00000 0.00000 0.00000 0.00000 -2.08039 D59 -0.21495 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00000 -3.14150 D97 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D98 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D100 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00024 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D103 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D104 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 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 0.000103 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.064619D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733267 5.276113 7.319213 2 9 0 -1.124136 7.878228 3.771822 3 9 0 3.834212 9.718512 3.961275 4 8 0 3.139192 5.677386 4.877627 5 1 0 3.376309 5.429702 3.957931 6 7 0 5.318363 7.406738 0.969488 7 7 0 4.494928 6.002098 2.518943 8 7 0 4.996979 7.113161 3.110073 9 7 0 2.017025 7.547529 8.471827 10 7 0 -0.448323 9.374279 15.437625 11 6 0 4.707989 6.228376 1.237039 12 6 0 5.478132 7.936546 2.169332 13 6 0 4.934104 7.260046 4.554921 14 6 0 3.530502 6.987247 5.059300 15 6 0 2.380839 8.044480 4.920569 16 6 0 1.044650 7.520189 4.566572 17 6 0 0.090926 8.347699 4.105458 18 6 0 0.283500 9.778223 4.193644 19 6 0 1.558955 10.217513 4.182521 20 6 0 2.589595 9.395829 4.384401 21 6 0 3.039702 7.615088 6.291398 22 6 0 2.290622 6.927854 7.363305 23 6 0 1.090233 5.482061 8.895667 24 6 0 1.333301 6.743648 9.357391 25 6 0 0.942632 7.293551 10.668642 26 6 0 0.246416 6.522530 11.606319 27 6 0 -0.113455 7.052238 12.832467 28 6 0 0.221015 8.374229 13.142797 29 6 0 0.916240 9.154741 12.215238 30 6 0 1.270982 8.614273 10.991198 31 6 0 -0.149422 8.927601 14.412441 32 1 0 4.413047 5.519290 0.476855 33 1 0 5.925025 8.892397 2.399103 34 1 0 0.837739 6.466620 4.694959 35 1 0 -0.579370 10.398453 4.430182 36 1 0 3.646768 8.420260 6.691230 37 1 0 0.580732 4.667188 9.387383 38 1 0 -0.020651 5.496343 11.382901 39 1 0 -0.652592 6.446851 13.551688 40 1 0 1.175294 10.179260 12.456034 41 1 0 1.809443 9.212486 10.267289 42 1 0 5.278830 8.256627 4.810856 43 1 0 5.595461 6.522513 5.016076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245926 0.000000 3 F 5.951859 5.292236 0.000000 4 O 2.845872 4.923665 4.201601 0.000000 5 H 3.744515 5.126784 4.313187 0.981536 0.000000 6 N 7.596807 7.041390 4.061748 4.797186 4.075664 7 N 5.585375 6.055035 4.040866 2.739862 1.910401 8 N 5.634129 6.204135 2.977318 2.938889 2.485854 9 N 2.562883 5.662711 5.325450 4.204161 5.167989 10 N 9.352161 11.780740 12.254191 11.749504 12.726778 11 C 6.837296 6.569689 4.512870 4.002324 3.132811 12 C 6.900956 6.794212 3.014787 4.231938 3.728406 13 C 4.671473 6.139843 2.757940 2.414676 2.476547 14 C 3.356373 4.910917 2.959342 1.379081 1.913828 15 C 3.719771 3.692168 2.415558 2.485976 2.958834 16 C 3.617610 2.337403 3.602869 2.807096 3.190175 17 C 4.739214 1.344653 3.988998 4.125378 4.396614 18 C 5.669215 2.401948 3.558809 5.043776 5.341411 19 C 5.855481 3.583281 2.339818 4.857270 5.126046 20 C 5.130154 4.058346 1.353599 3.791062 4.065829 21 C 2.869491 4.873915 3.238072 2.400695 3.214699 22 C 1.743800 5.046041 4.663073 2.909010 3.875532 23 C 1.714968 6.074441 7.058694 4.514536 5.441519 24 C 2.543188 6.206839 6.649996 4.946357 5.920685 25 C 3.989215 7.223538 7.696132 6.400994 7.377694 26 C 4.705695 8.068189 9.029578 7.372769 8.335967 27 C 6.079554 9.154181 10.069317 8.703414 9.673080 28 C 6.767523 9.480012 9.958044 9.170701 10.148295 29 C 6.299393 8.779743 8.772702 8.418673 9.386745 30 C 4.984025 7.641842 7.563684 7.035003 8.002546 31 C 8.197059 10.736574 11.212571 10.596771 11.574233 32 H 7.352429 6.861618 5.487231 4.584157 3.633283 33 H 7.406472 7.252832 2.737581 4.923438 4.573419 34 H 3.017613 2.587232 4.482404 2.439866 2.839498 35 H 6.319268 2.661154 4.490200 6.026307 6.368587 36 H 3.733833 5.619454 3.028737 3.327183 4.060482 37 H 2.444679 6.689684 8.095903 5.282435 6.154318 38 H 4.431512 8.051061 9.368416 7.234362 8.165413 39 H 6.775448 9.895300 11.082021 9.497844 10.454990 40 H 7.123141 9.273493 8.913084 9.030838 9.981009 41 H 4.918536 7.251015 6.642407 6.581309 7.521471 42 H 5.267479 6.497750 2.223919 3.351864 3.512631 43 H 4.666314 6.967002 3.798554 2.601281 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197790 6.630625 6.149570 0.000000 10 N 15.698818 14.237263 13.665010 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830940 15.431815 12 C 1.321305 2.197955 1.339576 7.200837 14.602656 13 C 3.608948 2.433211 1.453655 4.892254 12.323706 14 C 4.483189 2.890337 2.442518 3.774900 11.368315 15 C 4.964555 3.795853 3.315032 3.604269 10.971827 16 C 5.587174 4.289732 4.231781 4.024584 11.128630 17 C 6.168129 5.235848 5.155990 4.838937 11.391341 18 C 6.431872 5.899142 5.522098 5.126788 11.275009 19 C 5.688338 5.399736 4.754698 5.073144 11.463750 20 C 4.802529 4.315974 3.553868 4.522290 11.463122 21 C 5.792965 4.353256 3.768779 2.409295 9.945578 22 C 7.090659 5.402206 5.044669 1.299105 8.870257 23 C 9.187262 7.247413 7.169118 2.303202 7.766191 24 C 9.310067 7.570347 7.251762 1.377653 6.860295 25 C 10.641120 8.983554 8.579174 2.458622 5.385850 26 C 11.817303 10.044954 9.752071 3.743089 4.826389 27 C 13.052226 11.344989 10.983860 4.878467 3.505832 28 C 13.232855 11.694426 11.182829 5.072183 2.591206 29 C 12.202504 10.805753 10.184523 4.219951 3.506281 30 C 10.875391 9.433790 8.845819 2.835799 4.827456 31 C 14.591871 13.099001 12.550743 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589194 16.196250 33 H 2.149191 3.226975 2.128950 7.345687 14.520841 34 H 5.902453 4.280871 4.497683 4.101684 11.203272 35 H 7.463914 6.980635 6.605414 5.586047 11.055763 36 H 6.046469 4.896413 4.044287 2.566759 9.704604 37 H 10.040480 8.017380 8.055472 3.346273 7.734409 38 H 11.857229 9.960723 9.809709 4.102906 5.626906 39 H 13.960138 12.182620 11.890708 5.843229 3.488311 40 H 12.521688 11.278938 10.552404 4.848549 3.489127 41 H 10.100612 8.806548 8.111306 2.457408 5.644117 42 H 3.934462 3.309119 2.068723 4.954281 12.123433 43 H 4.151327 2.778071 2.083241 5.079181 12.380168 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070877 3.611973 1.516218 0.000000 15 C 4.720408 4.144174 2.695960 1.568029 0.000000 16 C 5.116115 5.057260 3.898162 2.589647 1.478376 17 C 5.834092 5.739305 4.984113 3.819860 2.449500 18 C 6.396799 5.871441 5.300930 4.368287 2.816579 19 C 5.874138 4.961421 4.502991 3.884631 2.437680 20 C 4.942291 3.921694 3.176062 2.672464 1.468741 21 C 5.500246 4.800074 2.594257 1.467357 1.580396 22 C 6.622996 6.176976 3.871094 2.617111 2.687369 23 C 8.502925 8.397722 6.064541 4.789385 4.902353 24 C 8.808754 8.382770 6.024630 4.833283 4.740769 25 C 10.211153 9.655179 7.301408 6.185112 5.972661 26 C 11.292216 10.882418 8.499445 7.339254 7.181319 27 C 12.584873 12.072709 9.697361 8.585149 8.354890 28 C 12.902895 12.175623 9.859322 8.844170 8.507562 29 C 11.977556 11.100230 8.855143 7.920849 7.522628 30 C 10.613630 9.797181 7.528483 6.552867 6.197498 31 C 14.299352 13.510932 11.215778 10.236604 9.862949 32 H 1.080589 3.137197 4.464567 4.892094 5.500277 33 H 3.150964 1.079889 2.879938 4.054625 4.431480 34 H 5.195460 5.483860 4.174847 2.766726 2.218490 35 H 7.452641 6.918508 6.345356 5.378026 3.813725 36 H 5.973169 4.902595 2.750844 2.174911 2.208852 37 H 9.268207 9.315229 7.001960 5.728535 5.882084 38 H 11.217595 11.003685 8.618676 7.404149 7.349959 39 H 13.432578 13.013954 10.621406 9.482139 9.287106 40 H 12.407872 11.373673 9.223777 8.393309 7.924258 41 H 9.942429 8.981326 6.797549 5.919196 5.502558 42 H 4.148715 2.668300 1.085132 2.174787 2.907816 43 H 3.892974 3.180756 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411875 1.446119 0.000000 19 C 2.772645 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743038 4.083672 3.662320 2.647692 22 C 3.118497 4.179496 4.711676 4.634068 3.879969 23 C 4.785092 5.670679 6.420035 6.697608 6.157694 24 C 4.861922 5.630211 6.080708 6.236822 5.774338 25 C 6.107129 6.701643 6.966609 7.141371 6.828159 26 C 7.154756 7.721291 8.096213 8.395739 8.118032 27 C 8.359737 8.825003 9.067405 9.361490 9.174352 28 C 8.657909 9.038314 9.058832 9.245233 9.130353 29 C 7.822426 8.191520 8.070629 8.128168 8.011258 30 C 6.521048 6.991210 6.966824 7.000814 6.782282 31 C 10.017372 10.326081 10.263273 10.451492 10.405914 32 H 5.663523 6.312479 7.000443 6.629563 5.798401 33 H 5.513524 6.102873 5.985974 4.898886 3.914070 34 H 1.081342 2.108008 3.394880 3.853821 3.427202 35 H 3.307634 2.181819 1.088659 2.160210 3.324107 36 H 3.477833 4.397214 4.403813 3.725950 2.718605 37 H 5.620947 6.456377 7.292870 7.671611 7.171151 38 H 7.189796 7.816896 8.373316 8.753861 8.426054 39 H 9.206790 9.664228 9.977338 10.338768 10.161073 40 H 8.326545 8.617575 8.320049 8.282493 8.231967 41 H 5.995578 6.455178 6.287903 6.172295 5.937224 42 H 4.304683 5.236433 5.258282 4.251747 2.951547 43 H 4.680523 5.870301 6.284344 5.535452 4.205971 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615456 2.219634 1.365237 0.000000 25 C 4.864293 3.588323 2.539039 1.474582 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269106 2.794645 29 C 6.478542 5.512641 4.953625 3.762260 2.420059 30 C 5.120045 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331458 7.342475 9.050905 9.478809 10.911659 33 H 5.010646 6.458453 8.786976 8.609229 9.786002 34 H 2.952327 3.073057 4.321928 4.696872 6.031559 35 H 4.930408 5.374488 6.848287 6.425986 7.132691 36 H 1.084756 2.125580 4.475313 3.907886 4.939801 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.307000 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869495 5.064266 4.650159 3.401998 40 H 6.932080 6.144225 5.894670 4.629254 3.402385 41 H 4.457906 3.726151 4.039144 2.673908 2.143539 42 H 2.759941 4.148496 6.475202 6.207035 7.351448 43 H 3.058116 4.073787 6.035797 6.087851 7.361713 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384276 0.000000 31 C 3.716904 2.452468 1.433681 2.452535 3.717610 32 H 11.926118 13.247653 13.643676 12.776299 11.401882 33 H 11.074101 12.194446 12.175023 11.023306 9.775560 34 H 6.936836 8.213815 8.682470 7.986661 6.666539 35 H 8.197660 9.056082 8.980410 8.024386 7.046561 36 H 6.270716 7.329772 7.304836 6.205636 4.916475 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381991 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631952 9.740305 9.747644 8.640814 7.374780 43 H 8.487849 9.693725 9.917515 8.980627 7.666724 31 32 33 34 35 31 C 0.000000 32 H 15.054344 0.000000 33 H 13.461814 4.166409 0.000000 34 H 10.072754 5.610050 6.085707 0.000000 35 H 10.099195 8.022422 6.978584 4.187793 0.000000 36 H 8.618907 6.900816 4.882184 3.961370 5.185154 37 H 6.628382 9.737054 9.759606 5.032182 7.665968 38 H 4.579107 11.772853 11.295702 6.812257 8.525441 39 H 2.673611 14.052485 13.176718 8.981265 9.940945 40 H 2.673770 13.255154 11.196332 8.609990 8.218345 41 H 4.593538 10.782906 8.885315 6.287674 6.417535 42 H 11.050183 5.198669 2.576495 4.789660 6.249066 43 H 11.272967 4.796779 3.545915 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634081 2.243046 0.000000 39 H 8.333350 4.693583 2.450806 0.000000 40 H 6.514234 6.336645 4.950920 4.297964 0.000000 41 H 4.097754 4.789958 4.289936 4.949507 2.475359 42 H 2.495237 7.476683 8.882311 10.717238 8.887310 43 H 3.194524 6.906378 8.551620 10.578306 9.394821 41 42 43 41 H 0.000000 42 H 6.536281 0.000000 43 H 7.010358 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202184 0.0637650 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4147378891 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3426 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2827 2678. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000967 0.000000114 -0.000000546 2 9 0.000000550 0.000001907 -0.000000482 3 9 0.000001275 -0.000000133 0.000000697 4 8 -0.000000448 -0.000000042 -0.000000181 5 1 -0.000000399 0.000000085 -0.000000236 6 7 0.000000863 -0.000000183 0.000000475 7 7 0.000000022 -0.000000106 0.000000064 8 7 0.000000416 -0.000000424 0.000000401 9 7 -0.000000288 -0.000000246 -0.000000092 10 7 -0.000000667 -0.000000540 0.000000016 11 6 0.000000409 0.000000113 0.000000102 12 6 0.000000895 -0.000000438 0.000000575 13 6 0.000000251 -0.000000669 0.000000415 14 6 0.000000113 -0.000000164 0.000000085 15 6 0.000000392 0.000000318 0.000000122 16 6 0.000000362 0.000000871 -0.000000192 17 6 0.000000914 0.000001400 -0.000000169 18 6 0.000001252 0.000001238 0.000000121 19 6 0.000001497 0.000000795 0.000000408 20 6 0.000001232 0.000000293 0.000000380 21 6 0.000000070 -0.000000286 0.000000218 22 6 -0.000000360 -0.000000118 -0.000000079 23 6 -0.000001187 0.000000018 -0.000000553 24 6 -0.000000678 -0.000000099 -0.000000326 25 6 -0.000000723 -0.000000228 -0.000000254 26 6 -0.000001200 -0.000000146 -0.000000430 27 6 -0.000001118 -0.000000117 -0.000000451 28 6 -0.000000678 -0.000000385 -0.000000142 29 6 -0.000000303 -0.000000585 0.000000174 30 6 -0.000000253 -0.000000346 0.000000085 31 6 -0.000000600 -0.000000605 -0.000000359 32 1 0.000000195 0.000000328 -0.000000029 33 1 0.000001253 -0.000000658 0.000000845 34 1 -0.000000097 0.000000999 -0.000000432 35 1 0.000001534 0.000001591 0.000000090 36 1 0.000000365 -0.000000548 0.000000377 37 1 -0.000001567 0.000000146 -0.000000806 38 1 -0.000001543 0.000000016 -0.000000748 39 1 -0.000001500 -0.000000145 -0.000000676 40 1 0.000000141 -0.000000666 0.000000315 41 1 0.000000104 -0.000000497 0.000000245 42 1 0.000000605 -0.000000845 0.000000626 43 1 -0.000000136 -0.000001012 0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001907 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000037 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 108 189 DE= 0.00D+00 DEPred=-1.06D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 6.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00218 0.00289 0.00407 0.00642 0.01006 Eigenvalues --- 0.01211 0.01536 0.01573 0.01654 0.01832 Eigenvalues --- 0.01874 0.01975 0.02029 0.02075 0.02115 Eigenvalues --- 0.02136 0.02170 0.02180 0.02190 0.02218 Eigenvalues --- 0.02228 0.02235 0.02284 0.02334 0.02448 Eigenvalues --- 0.02506 0.02553 0.02590 0.02657 0.02852 Eigenvalues --- 0.03560 0.03939 0.04394 0.05402 0.05653 Eigenvalues --- 0.05843 0.05972 0.06608 0.06730 0.07568 Eigenvalues --- 0.07787 0.08698 0.09193 0.10473 0.12655 Eigenvalues --- 0.13320 0.14649 0.15680 0.15895 0.15958 Eigenvalues --- 0.15998 0.16007 0.16023 0.16055 0.16123 Eigenvalues --- 0.16729 0.17835 0.20041 0.20603 0.21497 Eigenvalues --- 0.22027 0.22523 0.22913 0.23228 0.24010 Eigenvalues --- 0.24146 0.24351 0.24532 0.24678 0.24996 Eigenvalues --- 0.25246 0.25903 0.26298 0.27641 0.28536 Eigenvalues --- 0.29536 0.29820 0.31048 0.31959 0.32450 Eigenvalues --- 0.33170 0.33963 0.34486 0.35054 0.35162 Eigenvalues --- 0.35348 0.35390 0.35430 0.35480 0.35546 Eigenvalues --- 0.35615 0.35730 0.35873 0.36001 0.36037 Eigenvalues --- 0.36114 0.36212 0.36739 0.40962 0.42433 Eigenvalues --- 0.42758 0.44130 0.44591 0.46054 0.46694 Eigenvalues --- 0.46910 0.48172 0.48405 0.49368 0.49982 Eigenvalues --- 0.51266 0.51671 0.52455 0.52828 0.53924 Eigenvalues --- 0.55141 0.56555 0.57210 0.59463 0.60705 Eigenvalues --- 0.64984 0.67693 1.40861 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-2.66274314D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.17729963D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001514 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R4 2.55793 -0.00000 0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96314 0.00000 0.00000 0.00000 0.00000 2.96315 R22 2.77290 0.00000 0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 -0.00000 0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 -0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98652 0.00000 0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 -0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 -0.00000 0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 0.00000 0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 0.00000 0.00000 0.00000 0.00000 2.51989 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64456 0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 -0.00000 0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 -0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 -0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79617 0.00000 0.00000 0.00000 0.00000 1.79617 A5 1.90787 -0.00000 0.00000 -0.00000 -0.00000 1.90787 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 0.00000 0.00000 0.00000 0.00000 1.99788 A10 2.15941 -0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 -0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 -0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93104 -0.00000 0.00000 -0.00000 -0.00000 1.93104 A16 1.88966 -0.00000 0.00000 -0.00000 -0.00000 1.88966 A17 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A18 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A19 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A20 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A21 1.97115 -0.00000 0.00000 -0.00000 -0.00000 1.97114 A22 2.00502 0.00000 0.00000 -0.00000 -0.00000 2.00502 A23 2.00656 0.00000 0.00000 -0.00000 -0.00000 2.00656 A24 2.12703 -0.00000 0.00000 0.00000 0.00000 2.12703 A25 2.10828 0.00000 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0.00000 -0.21495 D60 -2.56676 0.00000 0.00000 -0.00000 -0.00000 -2.56676 D61 2.31333 0.00000 0.00000 0.00000 0.00000 2.31334 D62 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D63 3.13311 0.00000 0.00000 0.00000 0.00000 3.13312 D64 -0.20402 -0.00000 0.00000 -0.00000 -0.00000 -0.20402 D65 -0.02306 0.00000 0.00000 -0.00000 -0.00000 -0.02306 D66 2.92299 -0.00000 0.00000 -0.00000 -0.00000 2.92299 D67 -2.84909 0.00000 0.00000 -0.00000 -0.00000 -2.84909 D68 0.46852 -0.00000 0.00000 -0.00000 -0.00000 0.46852 D69 0.48412 0.00000 0.00000 0.00000 0.00000 0.48412 D70 -2.48146 0.00000 0.00000 -0.00000 -0.00000 -2.48146 D71 -0.25695 0.00000 0.00000 0.00000 0.00000 -0.25695 D72 2.69625 0.00000 0.00000 0.00000 0.00000 2.69625 D73 2.76717 0.00000 0.00000 0.00000 0.00000 2.76717 D74 -0.24004 0.00000 0.00000 0.00000 0.00000 -0.24004 D75 -0.09101 0.00000 0.00000 -0.00000 -0.00000 -0.09101 D76 3.02347 -0.00000 0.00000 -0.00000 -0.00000 3.02347 D77 1.24800 0.00000 0.00000 -0.00000 -0.00000 1.24800 D78 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-0.00000 -0.00000 -3.14151 D97 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D98 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D100 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D101 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D103 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D104 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D105 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 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 0.000083 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-6.176179D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733258 5.276115 7.319210 2 9 0 -1.124133 7.878239 3.771810 3 9 0 3.834220 9.718510 3.961279 4 8 0 3.139186 5.677386 4.877627 5 1 0 3.376300 5.429703 3.957930 6 7 0 5.318369 7.406735 0.969491 7 7 0 4.494920 6.002099 2.518943 8 7 0 4.996978 7.113158 3.110076 9 7 0 2.017021 7.547529 8.471827 10 7 0 -0.448319 9.374276 15.437628 11 6 0 4.707985 6.228378 1.237039 12 6 0 5.478140 7.936539 2.169336 13 6 0 4.934103 7.260041 4.554924 14 6 0 3.530500 6.987246 5.059301 15 6 0 2.380839 8.044482 4.920568 16 6 0 1.044649 7.520194 4.566567 17 6 0 0.090930 8.347707 4.105449 18 6 0 0.283507 9.778231 4.193635 19 6 0 1.558963 10.217517 4.182516 20 6 0 2.589601 9.395831 4.384400 21 6 0 3.039698 7.615088 6.291398 22 6 0 2.290616 6.927855 7.363304 23 6 0 1.090226 5.482062 8.895666 24 6 0 1.333298 6.743648 9.357392 25 6 0 0.942631 7.293550 10.668643 26 6 0 0.246440 6.522521 11.606331 27 6 0 -0.113430 7.052228 12.832480 28 6 0 0.221017 8.374226 13.142800 29 6 0 0.916218 9.154747 12.215230 30 6 0 1.270959 8.614280 10.991190 31 6 0 -0.149419 8.927599 14.412444 32 1 0 4.413039 5.519295 0.476854 33 1 0 5.925040 8.892387 2.399110 34 1 0 0.837735 6.466627 4.694955 35 1 0 -0.579362 10.398463 4.430169 36 1 0 3.646765 8.420259 6.691231 37 1 0 0.580723 4.667190 9.387380 38 1 0 -0.020608 5.496326 11.382922 39 1 0 -0.652548 6.446834 13.551709 40 1 0 1.175254 10.179273 12.456019 41 1 0 1.809402 9.212500 10.267273 42 1 0 5.278832 8.256620 4.810861 43 1 0 5.595457 6.522505 5.016079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245930 0.000000 3 F 5.951858 5.292236 0.000000 4 O 2.845871 4.923665 4.201600 0.000000 5 H 3.744513 5.126779 4.313185 0.981536 0.000000 6 N 7.596808 7.041387 4.061748 4.797188 4.075666 7 N 5.585373 6.055025 4.040862 2.739862 1.910401 8 N 5.634129 6.204131 2.977316 2.938889 2.485855 9 N 2.562883 5.662718 5.325449 4.204160 5.167987 10 N 9.352161 11.780754 12.254192 11.749502 12.726776 11 C 6.837295 6.569681 4.512867 4.002325 3.132812 12 C 6.900956 6.794212 3.014789 4.231940 3.728408 13 C 4.671472 6.139842 2.757938 2.414676 2.476548 14 C 3.356372 4.910917 2.959341 1.379081 1.913828 15 C 3.719771 3.692168 2.415558 2.485976 2.958831 16 C 3.617612 2.337402 3.602869 2.807096 3.190171 17 C 4.739217 1.344653 3.988998 4.125378 4.396608 18 C 5.669219 2.401948 3.558809 5.043776 5.341406 19 C 5.855483 3.583281 2.339818 4.857270 5.126043 20 C 5.130155 4.058346 1.353599 3.791061 4.065826 21 C 2.869491 4.873916 3.238070 2.400695 3.214698 22 C 1.743800 5.046045 4.663072 2.909009 3.875531 23 C 1.714969 6.074450 7.058694 4.514535 5.441517 24 C 2.543188 6.206850 6.649995 4.946356 5.920684 25 C 3.989215 7.223550 7.696132 6.400993 7.377692 26 C 4.705695 8.068220 9.029581 7.372767 8.335965 27 C 6.079554 9.154210 10.069320 8.703412 9.673078 28 C 6.767523 9.480025 9.958044 9.170700 10.148293 29 C 6.299394 8.779741 8.772700 8.418673 9.386744 30 C 4.984025 7.641837 7.563681 7.035003 8.002546 31 C 8.197059 10.736587 11.212571 10.596770 11.574231 32 H 7.352428 6.861605 5.487227 4.584158 3.633283 33 H 7.406473 7.252837 2.737587 4.923440 4.573421 34 H 3.017614 2.587232 4.482404 2.439867 2.839494 35 H 6.319273 2.661154 4.490200 6.026307 6.368582 36 H 3.733833 5.619455 3.028734 3.327183 4.060481 37 H 2.444679 6.689693 8.095903 5.282433 6.154316 38 H 4.431512 8.051106 9.368421 7.234359 8.165411 39 H 6.775448 9.895339 11.082025 9.497841 10.454988 40 H 7.123141 9.273480 8.913080 9.030838 9.981009 41 H 4.918536 7.250994 6.642401 6.581310 7.521471 42 H 5.267478 6.497750 2.223918 3.351864 3.512632 43 H 4.666313 6.967001 3.798553 2.601280 2.690456 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197790 6.630623 6.149569 0.000000 10 N 15.698818 14.237261 13.665009 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431814 12 C 1.321305 2.197955 1.339576 7.200838 14.602656 13 C 3.608948 2.433212 1.453655 4.892254 12.323705 14 C 4.483190 2.890335 2.442517 3.774900 11.368315 15 C 4.964556 3.795849 3.315031 3.604271 10.971829 16 C 5.587174 4.289725 4.231779 4.024588 11.128636 17 C 6.168126 5.235839 5.155986 4.838943 11.391353 18 C 6.431869 5.899132 5.522095 5.126795 11.275022 19 C 5.688335 5.399728 4.754695 5.073149 11.463760 20 C 4.802529 4.315968 3.553866 4.522292 11.463127 21 C 5.792965 4.353254 3.768779 2.409295 9.945578 22 C 7.090660 5.402204 5.044669 1.299105 8.870257 23 C 9.187263 7.247411 7.169117 2.303202 7.766191 24 C 9.310067 7.570345 7.251761 1.377653 6.860294 25 C 10.641120 8.983552 8.579173 2.458622 5.385850 26 C 11.817304 10.044951 9.752068 3.743089 4.826389 27 C 13.052227 11.344986 10.983858 4.878467 3.505832 28 C 13.232856 11.694424 11.182828 5.072183 2.591206 29 C 12.202505 10.805752 10.184524 4.219951 3.506280 30 C 10.875391 9.433789 8.845821 2.835799 4.827455 31 C 14.591871 13.098999 12.550742 6.472170 1.157525 32 H 2.150521 2.099984 3.132929 8.589193 16.196248 33 H 2.149191 3.226975 2.128950 7.345690 14.520843 34 H 5.902454 4.280866 4.497683 4.101686 11.203276 35 H 7.463910 6.980625 6.605410 5.586056 11.055781 36 H 6.046470 4.896412 4.044287 2.566758 9.704604 37 H 10.040481 8.017378 8.055471 3.346273 7.734409 38 H 11.857229 9.960719 9.809704 4.102906 5.626906 39 H 13.960138 12.182616 11.890704 5.843229 3.488311 40 H 12.521689 11.278938 10.552407 4.848549 3.489127 41 H 10.100613 8.806548 8.111310 2.457409 5.644116 42 H 3.934462 3.309119 2.068724 4.954281 12.123432 43 H 4.151327 2.778074 2.083241 5.079180 12.380166 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070877 3.611974 1.516218 0.000000 15 C 4.720406 4.144177 2.695960 1.568029 0.000000 16 C 5.116110 5.057262 3.898162 2.589647 1.478376 17 C 5.834084 5.739305 4.984112 3.819860 2.449499 18 C 6.396790 5.871441 5.300929 4.368287 2.816579 19 C 5.874130 4.961421 4.502990 3.884631 2.437680 20 C 4.942286 3.921695 3.176061 2.672463 1.468741 21 C 5.500245 4.800075 2.594258 1.467357 1.580396 22 C 6.622995 6.176977 3.871094 2.617111 2.687370 23 C 8.502925 8.397723 6.064539 4.789385 4.902354 24 C 8.808754 8.382771 6.024629 4.833282 4.740771 25 C 10.211153 9.655180 7.301406 6.185112 5.972663 26 C 11.292215 10.882418 8.499440 7.339253 7.181327 27 C 12.584873 12.072709 9.697356 8.585148 8.354897 28 C 12.902894 12.175624 9.859320 8.844170 8.507565 29 C 11.977555 11.100232 8.855146 7.920849 7.522626 30 C 10.613630 9.797183 7.528486 6.552867 6.197496 31 C 14.299351 13.510932 11.215776 10.236603 9.862951 32 H 1.080589 3.137197 4.464567 4.892094 5.500273 33 H 3.150964 1.079889 2.879938 4.054627 4.431485 34 H 5.195458 5.483863 4.174847 2.766727 2.218490 35 H 7.452632 6.918508 6.345356 5.378026 3.813725 36 H 5.973168 4.902596 2.750845 2.174911 2.208852 37 H 9.268207 9.315229 7.001959 5.728535 5.882085 38 H 11.217595 11.003683 8.618666 7.404147 7.349970 39 H 13.432577 13.013952 10.621399 9.482137 9.287115 40 H 12.407871 11.373677 9.223782 8.393310 7.924253 41 H 9.942429 8.981330 6.797557 5.919198 5.502550 42 H 4.148715 2.668300 1.085132 2.174787 2.907818 43 H 3.892976 3.180755 1.092709 2.117050 3.557992 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638990 3.743039 4.083673 3.662321 2.647692 22 C 3.118499 4.179500 4.711680 4.634070 3.879970 23 C 4.785097 5.670687 6.420043 6.697614 6.157697 24 C 4.861927 5.630220 6.080718 6.236828 5.774341 25 C 6.107136 6.701653 6.966621 7.141379 6.828163 26 C 7.154773 7.721316 8.096239 8.395758 8.118042 27 C 8.359752 8.825027 9.067430 9.361508 9.174361 28 C 8.657916 9.038326 9.058845 9.245242 9.130358 29 C 7.822423 8.191518 8.070628 8.128167 8.011257 30 C 6.521044 6.991206 6.966821 7.000811 6.782279 31 C 10.017378 10.326092 10.263286 10.451501 10.405918 32 H 5.663516 6.312468 7.000431 6.629553 5.798394 33 H 5.513529 6.102878 5.985979 4.898892 3.914076 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477832 4.397215 4.403814 3.725950 2.718603 37 H 5.620951 6.456384 7.292877 7.671616 7.171153 38 H 7.189820 7.816932 8.373353 8.753887 8.426069 39 H 9.206810 9.664259 9.977372 10.338791 10.161086 40 H 8.326536 8.617564 8.320038 8.282484 8.231961 41 H 5.995564 6.455159 6.287884 6.172280 5.937214 42 H 4.304684 5.236433 5.258283 4.251748 2.951547 43 H 4.680523 5.870300 6.284343 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615456 2.219634 1.365238 0.000000 25 C 4.864293 3.588323 2.539039 1.474583 0.000000 26 C 6.102828 4.727181 3.023613 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269106 2.794645 29 C 6.478542 5.512641 4.953625 3.762260 2.420059 30 C 5.120045 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331457 7.342473 9.050904 9.478808 10.911658 33 H 5.010649 6.458456 8.786978 8.609231 9.786004 34 H 2.952327 3.073058 4.321932 4.696876 6.031564 35 H 4.930410 5.374493 6.848298 6.425998 7.132707 36 H 1.084756 2.125580 4.475313 3.907885 4.939800 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457907 3.726151 4.039144 2.673909 2.143539 42 H 2.759941 4.148496 6.475201 6.207034 7.351446 43 H 3.058117 4.073787 6.035794 6.087848 7.361710 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406282 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717609 32 H 11.926118 13.247653 13.643675 12.776297 11.401880 33 H 11.074101 12.194447 12.175026 11.023310 9.775564 34 H 6.936850 8.213827 8.682474 7.986658 6.666534 35 H 8.197694 9.056114 8.980427 8.024386 7.046559 36 H 6.270713 7.329770 7.304835 6.205637 4.916477 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631946 9.740299 9.747643 8.640817 7.374784 43 H 8.487839 9.693715 9.917513 8.980632 7.666730 31 32 33 34 35 31 C 0.000000 32 H 15.054342 0.000000 33 H 13.461816 4.166409 0.000000 34 H 10.072758 5.610046 6.085712 0.000000 35 H 10.099213 8.022409 6.978590 4.187793 0.000000 36 H 8.618906 6.900815 4.882187 3.961369 5.185156 37 H 6.628382 9.737053 9.759608 5.032185 7.665978 38 H 4.579107 11.772854 11.295700 6.812279 8.525487 39 H 2.673611 14.052485 13.176717 8.981282 9.940987 40 H 2.673770 13.255152 11.196337 8.609981 8.218332 41 H 4.593538 10.782903 8.885322 6.287661 6.417513 42 H 11.050182 5.198669 2.576495 4.789661 6.249068 43 H 11.272965 4.796781 3.545912 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634077 2.243046 0.000000 39 H 8.333346 4.693583 2.450806 0.000000 40 H 6.514237 6.336645 4.950920 4.297964 0.000000 41 H 4.097759 4.789958 4.289936 4.949507 2.475359 42 H 2.495238 7.476682 8.882302 10.717230 8.887316 43 H 3.194527 6.906375 8.551603 10.578292 9.394831 41 42 43 41 H 0.000000 42 H 6.536290 0.000000 43 H 7.010372 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202183 0.0637650 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4146442755 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000019 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2016. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1211 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1786. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2609 604. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 A.U. after 3 cycles NFock= 3 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 -0.000001042 0.000000028 -0.000000440 2 9 0.000000776 0.000001960 -0.000000432 3 9 0.000001470 -0.000000065 0.000000618 4 8 -0.000000438 0.000000070 -0.000000277 5 1 -0.000000387 0.000000053 -0.000000177 6 7 0.000000920 -0.000000049 0.000000340 7 7 0.000000165 0.000000009 0.000000084 8 7 0.000000410 -0.000000437 0.000000330 9 7 -0.000000317 -0.000000168 0.000000085 10 7 -0.000000632 -0.000000618 -0.000000158 11 6 0.000000266 -0.000000090 0.000000259 12 6 0.000000867 -0.000000461 0.000000752 13 6 0.000000208 -0.000000653 0.000000292 14 6 -0.000000032 -0.000000276 0.000000115 15 6 0.000000744 0.000000240 0.000000140 16 6 0.000000278 0.000000924 -0.000000201 17 6 0.000000481 0.000001413 -0.000000262 18 6 0.000001450 0.000001322 0.000000135 19 6 0.000001346 0.000000712 0.000000406 20 6 0.000000957 0.000000367 0.000000453 21 6 0.000000198 -0.000000207 0.000000078 22 6 -0.000000324 -0.000000187 -0.000000181 23 6 -0.000001085 0.000000126 -0.000000622 24 6 -0.000000819 -0.000000225 -0.000000238 25 6 -0.000000710 -0.000000214 -0.000000255 26 6 -0.000001154 -0.000000091 -0.000000618 27 6 -0.000001187 -0.000000221 -0.000000438 28 6 -0.000000722 -0.000000412 -0.000000081 29 6 -0.000000185 -0.000000456 0.000000094 30 6 -0.000000232 -0.000000538 0.000000016 31 6 -0.000000673 -0.000000457 -0.000000038 32 1 0.000000203 0.000000319 -0.000000066 33 1 0.000001247 -0.000000628 0.000000856 34 1 -0.000000095 0.000000865 -0.000000422 35 1 0.000001566 0.000001538 0.000000099 36 1 0.000000381 -0.000000544 0.000000427 37 1 -0.000001558 0.000000194 -0.000000825 38 1 -0.000001581 0.000000033 -0.000000754 39 1 -0.000001541 -0.000000124 -0.000000676 40 1 0.000000166 -0.000000669 0.000000348 41 1 0.000000133 -0.000000493 0.000000253 42 1 0.000000604 -0.000000864 0.000000631 43 1 -0.000000118 -0.000001026 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001960 RMS 0.000000657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000043 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 108 190 DE= 0.00D+00 DEPred=-6.18D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 5.19D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00248 0.00295 0.00403 0.00636 0.01005 Eigenvalues --- 0.01211 0.01537 0.01575 0.01656 0.01832 Eigenvalues --- 0.01874 0.01976 0.02028 0.02075 0.02115 Eigenvalues --- 0.02136 0.02170 0.02180 0.02190 0.02218 Eigenvalues --- 0.02228 0.02235 0.02283 0.02333 0.02448 Eigenvalues --- 0.02507 0.02554 0.02590 0.02657 0.02852 Eigenvalues --- 0.03595 0.03946 0.04423 0.05391 0.05655 Eigenvalues --- 0.05838 0.05972 0.06611 0.06730 0.07567 Eigenvalues --- 0.07784 0.08693 0.09194 0.10465 0.12645 Eigenvalues --- 0.13322 0.14648 0.15671 0.15895 0.15959 Eigenvalues --- 0.15998 0.16007 0.16023 0.16056 0.16121 Eigenvalues --- 0.16721 0.17836 0.20030 0.20580 0.21492 Eigenvalues --- 0.22028 0.22538 0.22913 0.23209 0.24009 Eigenvalues --- 0.24145 0.24350 0.24526 0.24678 0.24998 Eigenvalues --- 0.25246 0.25902 0.26293 0.27661 0.28539 Eigenvalues --- 0.29532 0.29820 0.31066 0.31952 0.32463 Eigenvalues --- 0.33171 0.33962 0.34481 0.35055 0.35164 Eigenvalues --- 0.35348 0.35389 0.35430 0.35480 0.35546 Eigenvalues --- 0.35615 0.35725 0.35871 0.36000 0.36035 Eigenvalues --- 0.36121 0.36208 0.36738 0.40963 0.42433 Eigenvalues --- 0.42758 0.44146 0.44589 0.46054 0.46681 Eigenvalues --- 0.46909 0.48172 0.48404 0.49372 0.49999 Eigenvalues --- 0.51265 0.51637 0.52481 0.52830 0.53951 Eigenvalues --- 0.55111 0.56535 0.57228 0.59445 0.60706 Eigenvalues --- 0.64977 0.67692 1.40626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-2.62440967D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.48235712D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001590 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 -0.00000 0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 -0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 -0.00000 0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96315 -0.00000 0.00000 -0.00000 -0.00000 2.96314 R22 2.77290 -0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98651 0.00000 0.00000 0.00000 0.00000 2.98652 R26 2.54025 0.00000 0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 -0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 -0.00000 0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 -0.00000 0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 0.00000 0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64280 0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70926 -0.00000 0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 -0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79617 0.00000 0.00000 0.00000 0.00000 1.79617 A5 1.90787 0.00000 0.00000 0.00000 0.00000 1.90787 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99788 -0.00000 0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 -0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 -0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88966 0.00000 0.00000 0.00000 0.00000 1.88966 A17 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A18 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A19 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A20 1.90505 -0.00000 0.00000 -0.00000 -0.00000 1.90505 A21 1.97114 0.00000 0.00000 0.00000 0.00000 1.97115 A22 2.00502 -0.00000 0.00000 0.00000 0.00000 2.00502 A23 2.00656 0.00000 0.00000 0.00000 0.00000 2.00656 A24 2.12703 0.00000 0.00000 -0.00000 -0.00000 2.12703 A25 2.10828 -0.00000 0.00000 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0.00000 0.00000 0.00000 2.18930 A45 2.02629 0.00000 0.00000 0.00000 0.00000 2.02629 A46 2.14644 -0.00000 0.00000 -0.00000 -0.00000 2.14644 A47 1.92981 0.00000 0.00000 0.00000 0.00000 1.92981 A48 1.94080 -0.00000 0.00000 0.00000 0.00000 1.94080 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19489 0.00000 0.00000 -0.00000 -0.00000 2.19489 A51 2.09906 -0.00000 0.00000 0.00000 0.00000 2.09906 A52 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A53 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A54 2.24915 -0.00000 0.00000 -0.00000 -0.00000 2.24915 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07772 -0.00000 0.00000 -0.00000 -0.00000 2.07772 A57 2.21202 0.00000 0.00000 0.00000 0.00000 2.21202 A58 2.12018 0.00000 0.00000 0.00000 0.00000 2.12018 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07434 0.00000 0.00000 -0.00000 -0.00000 2.07434 A61 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A62 2.10157 -0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 0.00000 0.00000 -0.00000 -0.00000 2.09876 A66 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A67 2.09400 -0.00000 0.00000 -0.00000 -0.00000 2.09400 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A71 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A72 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 0.00000 -0.00000 -0.00000 2.07645 A75 2.09790 -0.00000 0.00000 0.00000 0.00000 2.09790 A76 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A77 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00920 0.00000 0.00000 -0.00000 -0.00000 0.00920 D2 3.12517 0.00000 0.00000 -0.00000 -0.00000 3.12517 D3 -0.00783 -0.00000 0.00000 0.00000 0.00000 -0.00783 D4 3.14006 -0.00000 0.00000 0.00000 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D41 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 D42 -0.07523 0.00000 0.00000 0.00000 0.00000 -0.07523 D43 0.10053 -0.00000 0.00000 -0.00000 -0.00000 0.10052 D44 2.67384 -0.00000 0.00000 -0.00000 -0.00000 2.67384 D45 -2.36174 -0.00000 0.00000 -0.00000 -0.00000 -2.36174 D46 0.21157 -0.00000 0.00000 -0.00000 -0.00000 0.21157 D47 -2.85263 -0.00000 0.00000 -0.00000 -0.00000 -2.85263 D48 0.30341 -0.00000 0.00000 -0.00000 -0.00000 0.30340 D49 -0.25728 0.00000 0.00000 -0.00000 -0.00000 -0.25728 D50 2.89876 0.00000 0.00000 -0.00000 -0.00000 2.89875 D51 2.32185 -0.00000 0.00000 -0.00000 -0.00000 2.32185 D52 -0.80530 -0.00000 0.00000 -0.00000 -0.00000 -0.80530 D53 0.03046 -0.00000 0.00000 0.00000 0.00000 0.03046 D54 3.04216 0.00000 0.00000 0.00000 0.00000 3.04217 D55 -2.52106 -0.00000 0.00000 0.00000 0.00000 -2.52106 D56 0.49064 -0.00000 0.00000 0.00000 0.00000 0.49065 D57 1.19109 0.00000 0.00000 0.00001 0.00001 1.19109 D58 -2.08039 0.00000 0.00000 0.00000 0.00000 -2.08039 D59 -0.21495 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0.00000 0.00015 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14150 D97 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D98 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D100 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00024 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D103 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D104 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-7.724825D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733276 5.276110 7.319215 2 9 0 -1.124138 7.878234 3.771830 3 9 0 3.834212 9.718512 3.961272 4 8 0 3.139191 5.677387 4.877625 5 1 0 3.376309 5.429702 3.957929 6 7 0 5.318362 7.406735 0.969485 7 7 0 4.494929 6.002095 2.518943 8 7 0 4.996979 7.113160 3.110072 9 7 0 2.017023 7.547529 8.471825 10 7 0 -0.448329 9.374280 15.437621 11 6 0 4.707990 6.228372 1.237038 12 6 0 5.478130 7.936544 2.169329 13 6 0 4.934104 7.260046 4.554919 14 6 0 3.530502 6.987247 5.059299 15 6 0 2.380840 8.044481 4.920569 16 6 0 1.044649 7.520192 4.566574 17 6 0 0.090925 8.347704 4.105464 18 6 0 0.283500 9.778227 4.193653 19 6 0 1.558956 10.217516 4.182526 20 6 0 2.589597 9.395831 4.384402 21 6 0 3.039703 7.615088 6.291398 22 6 0 2.290624 6.927853 7.363305 23 6 0 1.090241 5.482058 8.895669 24 6 0 1.333303 6.743647 9.357391 25 6 0 0.942631 7.293550 10.668641 26 6 0 0.246416 6.522530 11.606318 27 6 0 -0.113457 7.052238 12.832466 28 6 0 0.221012 8.374229 13.142795 29 6 0 0.916236 9.154742 12.215236 30 6 0 1.270980 8.614274 10.991196 31 6 0 -0.149426 8.927602 14.412438 32 1 0 4.413049 5.519285 0.476855 33 1 0 5.925022 8.892396 2.399099 34 1 0 0.837738 6.466623 4.694960 35 1 0 -0.579367 10.398457 4.430194 36 1 0 3.646771 8.420259 6.691230 37 1 0 0.580744 4.667184 9.387386 38 1 0 -0.020650 5.496342 11.382901 39 1 0 -0.652593 6.446851 13.551686 40 1 0 1.175288 10.179262 12.456031 41 1 0 1.809440 9.212486 10.267287 42 1 0 5.278830 8.256627 4.810853 43 1 0 5.595461 6.522513 5.016075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245932 0.000000 3 F 5.951861 5.292235 0.000000 4 O 2.845871 4.923666 4.201601 0.000000 5 H 3.744514 5.126789 4.313187 0.981536 0.000000 6 N 7.596806 7.041396 4.061748 4.797185 4.075663 7 N 5.585373 6.055043 4.040868 2.739862 1.910400 8 N 5.634128 6.204138 2.977319 2.938888 2.485853 9 N 2.562883 5.662704 5.325452 4.204161 5.167989 10 N 9.352161 11.780728 12.254193 11.749504 12.726778 11 C 6.837295 6.569698 4.512872 4.002323 3.132810 12 C 6.900954 6.794215 3.014786 4.231937 3.728405 13 C 4.671470 6.139844 2.757940 2.414676 2.476547 14 C 3.356372 4.910917 2.959343 1.379081 1.913828 15 C 3.719774 3.692169 2.415559 2.485976 2.958835 16 C 3.617615 2.337402 3.602869 2.807096 3.190178 17 C 4.739219 1.344653 3.988998 4.125379 4.396618 18 C 5.669220 2.401948 3.558809 5.043777 5.341414 19 C 5.855484 3.583281 2.339818 4.857271 5.126049 20 C 5.130157 4.058346 1.353599 3.791062 4.065830 21 C 2.869491 4.873914 3.238074 2.400695 3.214699 22 C 1.743800 5.046039 4.663075 2.909010 3.875532 23 C 1.714968 6.074443 7.058697 4.514535 5.441518 24 C 2.543188 6.206834 6.649998 4.946357 5.920685 25 C 3.989215 7.223530 7.696134 6.400994 7.377694 26 C 4.705695 8.068181 9.029580 7.372769 8.335967 27 C 6.079555 9.154171 10.069319 8.703414 9.673080 28 C 6.767523 9.480001 9.958046 9.170701 10.148295 29 C 6.299394 8.779732 8.772704 8.418673 9.386745 30 C 4.984025 7.641831 7.563686 7.035003 8.002547 31 C 8.197059 10.736562 11.212573 10.596771 11.574233 32 H 7.352429 6.861629 5.487233 4.584156 3.633282 33 H 7.406470 7.252832 2.737579 4.923437 4.573417 34 H 3.017619 2.587232 4.482403 2.439866 2.839500 35 H 6.319272 2.661155 4.490200 6.026307 6.368590 36 H 3.733832 5.619453 3.028740 3.327183 4.060482 37 H 2.444679 6.689689 8.095906 5.282434 6.154317 38 H 4.431512 8.051055 9.368418 7.234361 8.165413 39 H 6.775448 9.895291 11.082023 9.497844 10.454990 40 H 7.123140 9.273480 8.913086 9.030838 9.981009 41 H 4.918536 7.251004 6.642409 6.581309 7.521472 42 H 5.267477 6.497749 2.223919 3.351864 3.512631 43 H 4.666310 6.967003 3.798554 2.601282 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197790 6.630626 6.149570 0.000000 10 N 15.698819 14.237264 13.665011 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830940 15.431815 12 C 1.321305 2.197955 1.339576 7.200837 14.602657 13 C 3.608948 2.433211 1.453655 4.892255 12.323708 14 C 4.483189 2.890338 2.442518 3.774901 11.368316 15 C 4.964556 3.795856 3.315033 3.604268 10.971825 16 C 5.587177 4.289737 4.231783 4.024580 11.128624 17 C 6.168134 5.235855 5.155993 4.838930 11.391332 18 C 6.431878 5.899149 5.522102 5.126780 11.274998 19 C 5.688344 5.399743 4.754701 5.073139 11.463743 20 C 4.802532 4.315979 3.553870 4.522288 11.463120 21 C 5.792965 4.353257 3.768779 2.409295 9.945578 22 C 7.090659 5.402206 5.044669 1.299105 8.870257 23 C 9.187262 7.247412 7.169116 2.303202 7.766191 24 C 9.310067 7.570347 7.251762 1.377653 6.860294 25 C 10.641120 8.983555 8.579175 2.458621 5.385850 26 C 11.817303 10.044954 9.752071 3.743089 4.826389 27 C 13.052226 11.344989 10.983861 4.878467 3.505832 28 C 13.232856 11.694427 11.182830 5.072183 2.591206 29 C 12.202505 10.805754 10.184524 4.219951 3.506280 30 C 10.875392 9.433791 8.845820 2.835799 4.827455 31 C 14.591871 13.099002 12.550743 6.472169 1.157525 32 H 2.150522 2.099984 3.132929 8.589195 16.196250 33 H 2.149191 3.226975 2.128950 7.345688 14.520843 34 H 5.902454 4.280874 4.497684 4.101681 11.203268 35 H 7.463921 6.980642 6.605417 5.586038 11.055748 36 H 6.046470 4.896414 4.044288 2.566760 9.704605 37 H 10.040479 8.017378 8.055471 3.346272 7.734409 38 H 11.857228 9.960723 9.809709 4.102906 5.626906 39 H 13.960138 12.182619 11.890708 5.843229 3.488311 40 H 12.521689 11.278939 10.552405 4.848549 3.489127 41 H 10.100613 8.806549 8.111307 2.457408 5.644116 42 H 3.934462 3.309119 2.068723 4.954283 12.123435 43 H 4.151327 2.778070 2.083241 5.079182 12.380169 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070878 3.611972 1.516218 0.000000 15 C 4.720411 4.144174 2.695959 1.568028 0.000000 16 C 5.116119 5.057261 3.898163 2.589647 1.478376 17 C 5.834100 5.739307 4.984114 3.819860 2.449500 18 C 6.396808 5.871445 5.300931 4.368287 2.816579 19 C 5.874145 4.961423 4.502991 3.884631 2.437679 20 C 4.942295 3.921695 3.176062 2.672464 1.468741 21 C 5.500247 4.800074 2.594257 1.467357 1.580396 22 C 6.622996 6.176976 3.871094 2.617111 2.687369 23 C 8.502924 8.397721 6.064539 4.789385 4.902354 24 C 8.808754 8.382770 6.024631 4.833283 4.740769 25 C 10.211154 9.655179 7.301409 6.185112 5.972660 26 C 11.292216 10.882418 8.499446 7.339254 7.181319 27 C 12.584873 12.072710 9.697362 8.585149 8.354889 28 C 12.902896 12.175624 9.859323 8.844171 8.507560 29 C 11.977557 11.100231 8.855145 7.920849 7.522626 30 C 10.613631 9.797182 7.528484 6.552867 6.197497 31 C 14.299353 13.510933 11.215779 10.236604 9.862947 32 H 1.080589 3.137197 4.464567 4.892095 5.500281 33 H 3.150964 1.079889 2.879938 4.054624 4.431478 34 H 5.195463 5.483859 4.174847 2.766726 2.218490 35 H 7.452651 6.918512 6.345356 5.378025 3.813725 36 H 5.973170 4.902596 2.750844 2.174911 2.208852 37 H 9.268206 9.315227 7.001958 5.728535 5.882086 38 H 11.217595 11.003684 8.618676 7.404149 7.349959 39 H 13.432577 13.013954 10.621407 9.482139 9.287105 40 H 12.407873 11.373675 9.223778 8.393309 7.924256 41 H 9.942431 8.981328 6.797551 5.919197 5.502556 42 H 4.148715 2.668300 1.085132 2.174787 2.907815 43 H 3.892974 3.180757 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411875 1.446119 0.000000 19 C 2.772645 2.378497 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743037 4.083670 3.662319 2.647693 22 C 3.118496 4.179495 4.711674 4.634066 3.879969 23 C 4.785094 5.670681 6.420036 6.697609 6.157696 24 C 4.861920 5.630208 6.080704 6.236819 5.774338 25 C 6.107126 6.701636 6.966602 7.141366 6.828158 26 C 7.154753 7.721285 8.096206 8.395735 8.118031 27 C 8.359733 8.824996 9.067397 9.361485 9.174350 28 C 8.657905 9.038306 9.058822 9.245227 9.130351 29 C 7.822420 8.191510 8.070618 8.128161 8.011256 30 C 6.521043 6.991201 6.966814 7.000807 6.782280 31 C 10.017367 10.326072 10.263263 10.451485 10.405911 32 H 5.663528 6.312489 7.000454 6.629572 5.798406 33 H 5.513523 6.102873 5.985974 4.898886 3.914069 34 H 1.081343 2.108008 3.394880 3.853821 3.427202 35 H 3.307634 2.181819 1.088659 2.160209 3.324107 36 H 3.477832 4.397213 4.403811 3.725949 2.718605 37 H 5.620951 6.456381 7.292872 7.671613 7.171154 38 H 7.189793 7.816891 8.373311 8.753858 8.426054 39 H 9.206787 9.664221 9.977331 10.338763 10.161072 40 H 8.326539 8.617565 8.320037 8.282485 8.231964 41 H 5.995573 6.455169 6.287892 6.172288 5.937222 42 H 4.304683 5.236432 5.258281 4.251746 2.951545 43 H 4.680524 5.870302 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365237 0.000000 25 C 4.864293 3.588323 2.539039 1.474582 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975516 4.405987 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269106 2.794645 29 C 6.478542 5.512641 4.953625 3.762260 2.420059 30 C 5.120045 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331460 7.342475 9.050905 9.478809 10.911660 33 H 5.010646 6.458453 8.786975 8.609230 9.786002 34 H 2.952327 3.073056 4.321931 4.696870 6.031556 35 H 4.930405 5.374484 6.848287 6.425980 7.132681 36 H 1.084756 2.125580 4.475313 3.907887 4.939802 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.307000 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064266 4.650159 3.401998 40 H 6.932080 6.144224 5.894670 4.629253 3.402385 41 H 4.457906 3.726151 4.039144 2.673908 2.143539 42 H 2.759940 4.148496 6.475201 6.207036 7.351449 43 H 3.058115 4.073786 6.035794 6.087850 7.361713 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717610 32 H 11.926118 13.247653 13.643677 12.776300 11.401883 33 H 11.074101 12.194447 12.175025 11.023307 9.775561 34 H 6.936833 8.213812 8.682467 7.986657 6.666535 35 H 8.197651 9.056071 8.980396 8.024371 7.046548 36 H 6.270716 7.329773 7.304836 6.205637 4.916476 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631953 9.740306 9.747646 8.640817 7.374782 43 H 8.487849 9.693725 9.917516 8.980628 7.666725 31 32 33 34 35 31 C 0.000000 32 H 15.054344 0.000000 33 H 13.461815 4.166409 0.000000 34 H 10.072750 5.610054 6.085705 0.000000 35 H 10.099181 8.022433 6.978585 4.187793 0.000000 36 H 8.618907 6.900818 4.882185 3.961370 5.185151 37 H 6.628382 9.737053 9.759605 5.032186 7.665971 38 H 4.579107 11.772852 11.295702 6.812256 8.525434 39 H 2.673611 14.052484 13.176718 8.981262 9.940934 40 H 2.673770 13.255156 11.196333 8.609986 8.218328 41 H 4.593538 10.782907 8.885317 6.287670 6.417521 42 H 11.050185 5.198669 2.576495 4.789660 6.249065 43 H 11.272968 4.796779 3.545916 4.768875 7.314007 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634082 2.243046 0.000000 39 H 8.333350 4.693584 2.450806 0.000000 40 H 6.514235 6.336645 4.950920 4.297964 0.000000 41 H 4.097755 4.789958 4.289936 4.949507 2.475359 42 H 2.495237 7.476682 8.882312 10.717239 8.887312 43 H 3.194523 6.906374 8.551620 10.578306 9.394822 41 42 43 41 H 0.000000 42 H 6.536283 0.000000 43 H 7.010359 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202184 0.0637651 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4146807017 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000020 -0.000014 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1145. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1145. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2021 711. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000968 0.000000196 -0.000000572 2 9 0.000000462 0.000001882 -0.000000526 3 9 0.000001213 -0.000000124 0.000000732 4 8 -0.000000438 -0.000000043 -0.000000158 5 1 -0.000000407 0.000000092 -0.000000245 6 7 0.000000859 -0.000000245 0.000000648 7 7 -0.000000100 -0.000000236 0.000000037 8 7 0.000000445 -0.000000371 0.000000430 9 7 -0.000000158 -0.000000312 -0.000000176 10 7 -0.000000655 -0.000000551 -0.000000024 11 6 0.000000447 0.000000243 0.000000018 12 6 0.000000977 -0.000000398 0.000000363 13 6 0.000000247 -0.000000665 0.000000500 14 6 0.000000080 -0.000000115 0.000000134 15 6 0.000000260 0.000000374 0.000000083 16 6 0.000000472 0.000000893 -0.000000147 17 6 0.000000998 0.000001282 -0.000000099 18 6 0.000001186 0.000001227 0.000000069 19 6 0.000001692 0.000000870 0.000000388 20 6 0.000001241 0.000000144 0.000000435 21 6 0.000000022 -0.000000257 0.000000175 22 6 -0.000000326 -0.000000088 -0.000000064 23 6 -0.000001242 -0.000000029 -0.000000569 24 6 -0.000000669 -0.000000056 -0.000000300 25 6 -0.000000725 -0.000000223 -0.000000249 26 6 -0.000001171 -0.000000175 -0.000000405 27 6 -0.000001101 -0.000000205 -0.000000451 28 6 -0.000000665 -0.000000396 -0.000000191 29 6 -0.000000294 -0.000000544 0.000000096 30 6 -0.000000285 -0.000000309 0.000000063 31 6 -0.000000649 -0.000000545 -0.000000191 32 1 0.000000184 0.000000334 0.000000007 33 1 0.000001257 -0.000000684 0.000000862 34 1 -0.000000100 0.000001055 -0.000000427 35 1 0.000001480 0.000001620 0.000000079 36 1 0.000000346 -0.000000589 0.000000366 37 1 -0.000001607 0.000000131 -0.000000789 38 1 -0.000001500 -0.000000006 -0.000000734 39 1 -0.000001460 -0.000000160 -0.000000649 40 1 0.000000101 -0.000000647 0.000000303 41 1 0.000000057 -0.000000487 0.000000225 42 1 0.000000605 -0.000000852 0.000000615 43 1 -0.000000112 -0.000001031 0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001882 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000429 RMS 0.000000091 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 108 191 DE= -6.37D-12 DEPred=-7.72D-12 R= 8.24D-01 Trust test= 8.24D-01 RLast= 6.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00113 0.00288 0.00424 0.00750 0.01022 Eigenvalues --- 0.01219 0.01531 0.01570 0.01675 0.01832 Eigenvalues --- 0.01876 0.01974 0.02041 0.02075 0.02115 Eigenvalues --- 0.02136 0.02170 0.02180 0.02192 0.02219 Eigenvalues --- 0.02228 0.02235 0.02287 0.02349 0.02444 Eigenvalues --- 0.02512 0.02558 0.02593 0.02657 0.02858 Eigenvalues --- 0.03541 0.03939 0.04369 0.05487 0.05652 Eigenvalues --- 0.05884 0.05975 0.06603 0.06730 0.07575 Eigenvalues --- 0.07787 0.08724 0.09194 0.10513 0.12676 Eigenvalues --- 0.13316 0.14707 0.15753 0.15895 0.15968 Eigenvalues --- 0.15998 0.16007 0.16023 0.16054 0.16130 Eigenvalues --- 0.16837 0.17845 0.20090 0.20845 0.21555 Eigenvalues --- 0.22026 0.22546 0.22913 0.23325 0.24013 Eigenvalues --- 0.24154 0.24359 0.24585 0.24678 0.24996 Eigenvalues --- 0.25265 0.25905 0.26329 0.27679 0.28575 Eigenvalues --- 0.29569 0.29823 0.31040 0.31982 0.32456 Eigenvalues --- 0.33171 0.33966 0.34505 0.35054 0.35161 Eigenvalues --- 0.35348 0.35391 0.35430 0.35480 0.35546 Eigenvalues --- 0.35616 0.35747 0.35887 0.36008 0.36049 Eigenvalues --- 0.36138 0.36243 0.36745 0.40963 0.42435 Eigenvalues --- 0.42758 0.44153 0.44600 0.46053 0.46748 Eigenvalues --- 0.46915 0.48173 0.48410 0.49385 0.50055 Eigenvalues --- 0.51307 0.51779 0.52459 0.52827 0.53931 Eigenvalues --- 0.55323 0.56630 0.57224 0.59517 0.60751 Eigenvalues --- 0.65014 0.67696 1.42316 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-2.10486923D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24918 0.75082 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001216 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 -0.00000 0.00000 -0.00000 3.29530 R2 3.24082 0.00000 0.00000 -0.00000 0.00000 3.24082 R3 2.54103 0.00000 0.00000 -0.00000 0.00000 2.54103 R4 2.55793 -0.00000 -0.00000 0.00000 -0.00000 2.55793 R5 1.85483 0.00000 0.00000 -0.00000 0.00000 1.85483 R6 2.60609 0.00000 0.00000 -0.00000 0.00000 2.60609 R7 2.55824 -0.00000 -0.00000 0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 -0.00000 0.00000 -0.00000 2.49691 R9 2.56053 0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 -0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00000 -0.00000 0.00000 2.53143 R12 2.74701 0.00000 0.00000 -0.00000 0.00000 2.74701 R13 2.45495 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D109 -0.00026 0.00000 -0.00000 0.00000 0.00000 -0.00026 D110 3.14140 0.00000 0.00000 -0.00000 0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.375999D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733264 5.276113 7.319212 2 9 0 -1.124134 7.878239 3.771818 3 9 0 3.834218 9.718510 3.961278 4 8 0 3.139187 5.677386 4.877626 5 1 0 3.376302 5.429702 3.957929 6 7 0 5.318366 7.406735 0.969489 7 7 0 4.494922 6.002098 2.518942 8 7 0 4.996978 7.113158 3.110074 9 7 0 2.017022 7.547528 8.471827 10 7 0 -0.448324 9.374278 15.437625 11 6 0 4.707986 6.228376 1.237038 12 6 0 5.478137 7.936540 2.169334 13 6 0 4.934104 7.260042 4.554922 14 6 0 3.530501 6.987246 5.059300 15 6 0 2.380840 8.044481 4.920569 16 6 0 1.044649 7.520194 4.566570 17 6 0 0.090929 8.347707 4.105455 18 6 0 0.283506 9.778231 4.193643 19 6 0 1.558962 10.217517 4.182521 20 6 0 2.589601 9.395831 4.384402 21 6 0 3.039700 7.615087 6.291398 22 6 0 2.290619 6.927854 7.363304 23 6 0 1.090231 5.482060 8.895667 24 6 0 1.333299 6.743647 9.357391 25 6 0 0.942631 7.293550 10.668642 26 6 0 0.246435 6.522522 11.606328 27 6 0 -0.113437 7.052230 12.832476 28 6 0 0.221015 8.374228 13.142798 29 6 0 0.916220 9.154747 12.215230 30 6 0 1.270963 8.614279 10.991190 31 6 0 -0.149422 8.927600 14.412441 32 1 0 4.413041 5.519293 0.476853 33 1 0 5.925035 8.892389 2.399107 34 1 0 0.837736 6.466626 4.694957 35 1 0 -0.579362 10.398462 4.430179 36 1 0 3.646768 8.420257 6.691231 37 1 0 0.580728 4.667188 9.387382 38 1 0 -0.020616 5.496330 11.382918 39 1 0 -0.652558 6.446838 13.551704 40 1 0 1.175260 10.179271 12.456020 41 1 0 1.809409 9.212497 10.267275 42 1 0 5.278832 8.256621 4.810858 43 1 0 5.595458 6.522506 5.016077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245930 0.000000 3 F 5.951859 5.292235 0.000000 4 O 2.845871 4.923665 4.201601 0.000000 5 H 3.744514 5.126782 4.313186 0.981536 0.000000 6 N 7.596808 7.041390 4.061748 4.797187 4.075665 7 N 5.585373 6.055031 4.040864 2.739862 1.910400 8 N 5.634129 6.204133 2.977318 2.938889 2.485854 9 N 2.562883 5.662713 5.325450 4.204161 5.167988 10 N 9.352161 11.780743 12.254191 11.749503 12.726777 11 C 6.837296 6.569686 4.512869 4.002324 3.132812 12 C 6.900956 6.794213 3.014788 4.231939 3.728407 13 C 4.671472 6.139842 2.757939 2.414676 2.476548 14 C 3.356373 4.910917 2.959342 1.379081 1.913828 15 C 3.719772 3.692168 2.415558 2.485976 2.958833 16 C 3.617613 2.337402 3.602870 2.807096 3.190173 17 C 4.739218 1.344653 3.988998 4.125378 4.396612 18 C 5.669219 2.401948 3.558809 5.043776 5.341409 19 C 5.855483 3.583281 2.339818 4.857270 5.126045 20 C 5.130156 4.058346 1.353599 3.791062 4.065828 21 C 2.869491 4.873916 3.238072 2.400695 3.214699 22 C 1.743800 5.046043 4.663073 2.909009 3.875532 23 C 1.714968 6.074447 7.058695 4.514535 5.441518 24 C 2.543188 6.206844 6.649996 4.946357 5.920684 25 C 3.989215 7.223542 7.696132 6.400993 7.377693 26 C 4.705695 8.068208 9.029581 7.372768 8.335966 27 C 6.079554 9.154198 10.069319 8.703413 9.673079 28 C 6.767523 9.480015 9.958044 9.170701 10.148294 29 C 6.299394 8.779734 8.772700 8.418673 9.386745 30 C 4.984025 7.641831 7.563681 7.035004 8.002546 31 C 8.197059 10.736577 11.212571 10.596771 11.574232 32 H 7.352429 6.861613 5.487229 4.584157 3.633283 33 H 7.406473 7.252836 2.737585 4.923439 4.573420 34 H 3.017616 2.587232 4.482404 2.439866 2.839496 35 H 6.319273 2.661154 4.490200 6.026307 6.368585 36 H 3.733833 5.619454 3.028736 3.327183 4.060482 37 H 2.444679 6.689691 8.095904 5.282434 6.154317 38 H 4.431512 8.051092 9.368421 7.234360 8.165412 39 H 6.775448 9.895325 11.082025 9.497843 10.454989 40 H 7.123141 9.273474 8.913081 9.030838 9.981009 41 H 4.918536 7.250992 6.642402 6.581310 7.521471 42 H 5.267478 6.497750 2.223919 3.351864 3.512631 43 H 4.666312 6.967002 3.798553 2.601281 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197790 6.630624 6.149570 0.000000 10 N 15.698818 14.237262 13.665009 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431814 12 C 1.321305 2.197955 1.339576 7.200838 14.602656 13 C 3.608948 2.433211 1.453655 4.892254 12.323706 14 C 4.483190 2.890336 2.442517 3.774900 11.368315 15 C 4.964556 3.795851 3.315032 3.604269 10.971827 16 C 5.587175 4.289729 4.231780 4.024585 11.128631 17 C 6.168129 5.235844 5.155988 4.838938 11.391344 18 C 6.431872 5.899138 5.522097 5.126790 11.275012 19 C 5.688338 5.399733 4.754697 5.073145 11.463752 20 C 4.802530 4.315972 3.553867 4.522291 11.463123 21 C 5.792965 4.353255 3.768779 2.409295 9.945578 22 C 7.090660 5.402205 5.044669 1.299105 8.870257 23 C 9.187263 7.247412 7.169117 2.303202 7.766191 24 C 9.310067 7.570346 7.251762 1.377653 6.860294 25 C 10.641120 8.983553 8.579174 2.458622 5.385850 26 C 11.817304 10.044953 9.752069 3.743089 4.826389 27 C 13.052227 11.344987 10.983859 4.878467 3.505832 28 C 13.232856 11.694425 11.182829 5.072183 2.591206 29 C 12.202505 10.805753 10.184524 4.219951 3.506280 30 C 10.875391 9.433790 8.845821 2.835799 4.827455 31 C 14.591871 13.099000 12.550742 6.472169 1.157525 32 H 2.150522 2.099984 3.132929 8.589194 16.196249 33 H 2.149191 3.226975 2.128950 7.345689 14.520843 34 H 5.902454 4.280868 4.497683 4.101684 11.203272 35 H 7.463914 6.980631 6.605412 5.586050 11.055767 36 H 6.046470 4.896412 4.044287 2.566759 9.704604 37 H 10.040480 8.017378 8.055471 3.346273 7.734409 38 H 11.857229 9.960720 9.809706 4.102906 5.626906 39 H 13.960138 12.182617 11.890705 5.843229 3.488311 40 H 12.521688 11.278938 10.552407 4.848549 3.489127 41 H 10.100613 8.806549 8.111309 2.457409 5.644116 42 H 3.934462 3.309119 2.068723 4.954281 12.123433 43 H 4.151327 2.778072 2.083241 5.079181 12.380168 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070877 3.611973 1.516218 0.000000 15 C 4.720407 4.144176 2.695960 1.568029 0.000000 16 C 5.116113 5.057262 3.898162 2.589647 1.478376 17 C 5.834089 5.739306 4.984113 3.819860 2.449500 18 C 6.396796 5.871443 5.300930 4.368287 2.816579 19 C 5.874135 4.961422 4.502991 3.884631 2.437680 20 C 4.942289 3.921696 3.176062 2.672464 1.468741 21 C 5.500245 4.800075 2.594257 1.467357 1.580396 22 C 6.622995 6.176977 3.871094 2.617111 2.687369 23 C 8.502925 8.397723 6.064540 4.789385 4.902354 24 C 8.808754 8.382771 6.024630 4.833283 4.740770 25 C 10.211153 9.655180 7.301407 6.185112 5.972662 26 C 11.292216 10.882418 8.499441 7.339253 7.181325 27 C 12.584873 12.072709 9.697358 8.585148 8.354894 28 C 12.902895 12.175624 9.859322 8.844170 8.507563 29 C 11.977555 11.100232 8.855146 7.920849 7.522625 30 C 10.613630 9.797183 7.528486 6.552867 6.197495 31 C 14.299352 13.510932 11.215777 10.236604 9.862949 32 H 1.080589 3.137197 4.464567 4.892094 5.500275 33 H 3.150964 1.079889 2.879938 4.054626 4.431483 34 H 5.195459 5.483862 4.174847 2.766726 2.218490 35 H 7.452638 6.918509 6.345356 5.378026 3.813725 36 H 5.973169 4.902596 2.750845 2.174911 2.208852 37 H 9.268207 9.315229 7.001959 5.728535 5.882085 38 H 11.217595 11.003683 8.618669 7.404148 7.349968 39 H 13.432577 13.013953 10.621401 9.482138 9.287112 40 H 12.407871 11.373676 9.223782 8.393310 7.924252 41 H 9.942429 8.981329 6.797556 5.919197 5.502550 42 H 4.148715 2.668300 1.085132 2.174787 2.907817 43 H 3.892975 3.180755 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411875 1.446119 0.000000 19 C 2.772645 2.378497 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743038 4.083672 3.662321 2.647692 22 C 3.118498 4.179498 4.711678 4.634069 3.879969 23 C 4.785096 5.670684 6.420040 6.697612 6.157696 24 C 4.861924 5.630215 6.080712 6.236824 5.774339 25 C 6.107132 6.701647 6.966613 7.141374 6.828160 26 C 7.154767 7.721307 8.096229 8.395751 8.118039 27 C 8.359746 8.825017 9.067419 9.361500 9.174358 28 C 8.657911 9.038317 9.058836 9.245235 9.130354 29 C 7.822420 8.191512 8.070621 8.128162 8.011254 30 C 6.521041 6.991201 6.966815 7.000807 6.782277 31 C 10.017373 10.326084 10.263276 10.451494 10.405914 32 H 5.663520 6.312475 7.000438 6.629559 5.798398 33 H 5.513527 6.102877 5.985978 4.898890 3.914074 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477832 4.397214 4.403813 3.725950 2.718604 37 H 5.620951 6.456382 7.292875 7.671614 7.171153 38 H 7.189813 7.816921 8.373341 8.753879 8.426065 39 H 9.206803 9.664248 9.977359 10.338782 10.161081 40 H 8.326534 8.617559 8.320032 8.282480 8.231959 41 H 5.995563 6.455157 6.287881 6.172278 5.937214 42 H 4.304684 5.236433 5.258282 4.251747 2.951547 43 H 4.680523 5.870301 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615456 2.219634 1.365237 0.000000 25 C 4.864293 3.588323 2.539039 1.474582 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269106 2.794645 29 C 6.478542 5.512641 4.953625 3.762260 2.420059 30 C 5.120045 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331457 7.342474 9.050905 9.478808 10.911659 33 H 5.010648 6.458455 8.786977 8.609231 9.786003 34 H 2.952327 3.073057 4.321931 4.696874 6.031561 35 H 4.930408 5.374490 6.848293 6.425991 7.132697 36 H 1.084756 2.125580 4.475313 3.907886 4.939801 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.307000 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064266 4.650159 3.401998 40 H 6.932080 6.144225 5.894670 4.629254 3.402385 41 H 4.457906 3.726151 4.039144 2.673908 2.143539 42 H 2.759941 4.148496 6.475201 6.207035 7.351447 43 H 3.058116 4.073787 6.035795 6.087849 7.361712 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717610 32 H 11.926118 13.247653 13.643676 12.776297 11.401881 33 H 11.074101 12.194447 12.175025 11.023309 9.775563 34 H 6.936845 8.213823 8.682471 7.986655 6.666533 35 H 8.197680 9.056100 8.980414 8.024376 7.046550 36 H 6.270714 7.329770 7.304835 6.205637 4.916477 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631948 9.740301 9.747644 8.640818 7.374784 43 H 8.487842 9.693719 9.917515 8.980632 7.666730 31 32 33 34 35 31 C 0.000000 32 H 15.054343 0.000000 33 H 13.461815 4.166409 0.000000 34 H 10.072754 5.610048 6.085710 0.000000 35 H 10.099199 8.022417 6.978588 4.187793 0.000000 36 H 8.618906 6.900816 4.882186 3.961370 5.185154 37 H 6.628382 9.737054 9.759607 5.032185 7.665974 38 H 4.579107 11.772854 11.295701 6.812273 8.525472 39 H 2.673611 14.052485 13.176717 8.981277 9.940970 40 H 2.673770 13.255152 11.196336 8.609980 8.218324 41 H 4.593538 10.782904 8.885320 6.287661 6.417509 42 H 11.050183 5.198669 2.576495 4.789661 6.249067 43 H 11.272967 4.796780 3.545913 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634078 2.243046 0.000000 39 H 8.333347 4.693583 2.450806 0.000000 40 H 6.514237 6.336645 4.950920 4.297964 0.000000 41 H 4.097758 4.789958 4.289936 4.949507 2.475359 42 H 2.495237 7.476682 8.882304 10.717233 8.887316 43 H 3.194525 6.906375 8.551607 10.578296 9.394830 41 42 43 41 H 0.000000 42 H 6.536289 0.000000 43 H 7.010370 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202183 0.0637650 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4146682928 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000015 0.000011 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2831 1701. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3308 319. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000976 0.000000054 -0.000000518 2 9 0.000000601 0.000001918 -0.000000465 3 9 0.000001309 -0.000000121 0.000000666 4 8 -0.000000458 -0.000000026 -0.000000216 5 1 -0.000000389 0.000000071 -0.000000218 6 7 0.000000881 -0.000000093 0.000000443 7 7 0.000000108 -0.000000091 0.000000071 8 7 0.000000412 -0.000000427 0.000000325 9 7 -0.000000326 -0.000000254 -0.000000058 10 7 -0.000000639 -0.000000599 -0.000000119 11 6 0.000000348 0.000000010 0.000000195 12 6 0.000000871 -0.000000420 0.000000646 13 6 0.000000261 -0.000000661 0.000000352 14 6 0.000000055 -0.000000199 0.000000080 15 6 0.000000489 0.000000301 0.000000120 16 6 0.000000310 0.000000902 -0.000000216 17 6 0.000000805 0.000001316 -0.000000170 18 6 0.000001337 0.000001302 0.000000123 19 6 0.000001552 0.000000719 0.000000419 20 6 0.000001103 0.000000378 0.000000373 21 6 0.000000101 -0.000000232 0.000000180 22 6 -0.000000359 -0.000000114 -0.000000033 23 6 -0.000001141 0.000000058 -0.000000568 24 6 -0.000000702 -0.000000091 -0.000000343 25 6 -0.000000719 -0.000000228 -0.000000257 26 6 -0.000001204 -0.000000116 -0.000000517 27 6 -0.000001191 -0.000000190 -0.000000478 28 6 -0.000000679 -0.000000424 -0.000000184 29 6 -0.000000197 -0.000000527 0.000000114 30 6 -0.000000217 -0.000000429 0.000000067 31 6 -0.000000677 -0.000000470 -0.000000055 32 1 0.000000206 0.000000324 -0.000000044 33 1 0.000001234 -0.000000655 0.000000842 34 1 -0.000000089 0.000000965 -0.000000432 35 1 0.000001508 0.000001591 0.000000121 36 1 0.000000379 -0.000000546 0.000000402 37 1 -0.000001567 0.000000150 -0.000000806 38 1 -0.000001586 0.000000031 -0.000000762 39 1 -0.000001551 -0.000000126 -0.000000679 40 1 0.000000177 -0.000000672 0.000000348 41 1 0.000000141 -0.000000511 0.000000265 42 1 0.000000603 -0.000000846 0.000000635 43 1 -0.000000124 -0.000001022 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001918 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000037 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 108 192 DE= 2.55D-11 DEPred=-3.38D-11 R=-7.54D-01 Trust test=-7.54D-01 RLast= 4.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00265 0.00314 0.00406 0.00682 0.01007 Eigenvalues --- 0.01213 0.01538 0.01573 0.01665 0.01832 Eigenvalues --- 0.01874 0.01975 0.02029 0.02075 0.02115 Eigenvalues --- 0.02136 0.02170 0.02180 0.02190 0.02218 Eigenvalues --- 0.02228 0.02235 0.02284 0.02336 0.02449 Eigenvalues --- 0.02511 0.02558 0.02590 0.02657 0.02853 Eigenvalues --- 0.03628 0.03958 0.04463 0.05411 0.05655 Eigenvalues --- 0.05842 0.05972 0.06612 0.06731 0.07569 Eigenvalues --- 0.07785 0.08697 0.09193 0.10477 0.12655 Eigenvalues --- 0.13324 0.14651 0.15676 0.15895 0.15959 Eigenvalues --- 0.15998 0.16007 0.16023 0.16056 0.16122 Eigenvalues --- 0.16725 0.17835 0.20046 0.20599 0.21501 Eigenvalues --- 0.22028 0.22528 0.22913 0.23222 0.24010 Eigenvalues --- 0.24145 0.24350 0.24534 0.24678 0.24996 Eigenvalues --- 0.25245 0.25902 0.26299 0.27634 0.28538 Eigenvalues --- 0.29533 0.29820 0.31055 0.31956 0.32461 Eigenvalues --- 0.33170 0.33963 0.34484 0.35054 0.35164 Eigenvalues --- 0.35348 0.35390 0.35430 0.35480 0.35546 Eigenvalues --- 0.35615 0.35733 0.35874 0.36004 0.36042 Eigenvalues --- 0.36119 0.36213 0.36739 0.40962 0.42434 Eigenvalues --- 0.42758 0.44132 0.44594 0.46054 0.46687 Eigenvalues --- 0.46911 0.48173 0.48405 0.49379 0.49983 Eigenvalues --- 0.51266 0.51666 0.52472 0.52830 0.53938 Eigenvalues --- 0.55126 0.56552 0.57218 0.59473 0.60711 Eigenvalues --- 0.64990 0.67693 1.40762 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-3.87635888D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.65326392D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001976 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 0.00000 0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R4 2.55793 -0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 0.00000 0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 0.00000 0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 -0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 -0.00000 0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96314 0.00000 0.00000 -0.00000 -0.00000 2.96314 R22 2.77290 0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 -0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 0.00000 0.00000 -0.00000 -0.00000 2.77552 R25 2.98651 0.00000 0.00000 0.00000 0.00000 2.98652 R26 2.54025 -0.00000 0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 0.00000 0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 0.00000 0.00000 0.00000 0.00000 2.05727 R31 2.51989 -0.00000 0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64456 0.00000 0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 0.00000 0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 -0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 -0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79617 0.00000 0.00000 -0.00000 -0.00000 1.79617 A5 1.90787 0.00000 0.00000 -0.00000 -0.00000 1.90787 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 -0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 -0.00000 0.00000 0.00000 0.00000 1.99788 A10 2.15941 -0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 -0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 -0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 -0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88966 0.00000 0.00000 0.00000 0.00000 1.88966 A17 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A18 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A19 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A20 1.90505 -0.00000 0.00000 -0.00000 -0.00000 1.90505 A21 1.97115 0.00000 0.00000 0.00000 0.00000 1.97115 A22 2.00502 -0.00000 0.00000 0.00000 0.00000 2.00502 A23 2.00656 -0.00000 0.00000 0.00000 0.00000 2.00656 A24 2.12703 -0.00000 0.00000 -0.00000 -0.00000 2.12703 A25 2.10828 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.18929 A45 2.02629 -0.00000 0.00000 0.00000 0.00000 2.02629 A46 2.14644 -0.00000 0.00000 -0.00000 -0.00000 2.14644 A47 1.92981 0.00000 0.00000 0.00000 0.00000 1.92981 A48 1.94080 0.00000 0.00000 0.00000 0.00000 1.94080 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19489 0.00000 0.00000 -0.00000 -0.00000 2.19489 A51 2.09906 -0.00000 0.00000 0.00000 0.00000 2.09906 A52 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A53 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A54 2.24915 0.00000 0.00000 -0.00000 -0.00000 2.24915 A55 1.99344 0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07772 -0.00000 0.00000 0.00000 0.00000 2.07772 A57 2.21202 0.00000 0.00000 -0.00000 -0.00000 2.21202 A58 2.12018 0.00000 0.00000 0.00000 0.00000 2.12018 A59 2.08866 -0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07434 -0.00000 0.00000 -0.00000 -0.00000 2.07434 A61 2.10873 -0.00000 0.00000 0.00000 0.00000 2.10873 A62 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A66 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A67 2.09400 -0.00000 0.00000 -0.00000 -0.00000 2.09400 A68 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A72 2.09932 -0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 0.00000 -0.00000 -0.00000 2.07645 A75 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A76 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A77 3.14184 -0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00920 0.00000 0.00000 -0.00000 -0.00000 0.00920 D2 3.12517 0.00000 0.00000 -0.00000 -0.00000 3.12517 D3 -0.00783 -0.00000 0.00000 0.00000 0.00000 -0.00783 D4 3.14006 -0.00000 0.00000 0.00000 0.00000 3.14006 D5 -0.81324 0.00000 0.00000 0.00001 0.00001 -0.81324 D6 1.73350 0.00000 0.00000 0.00001 0.00001 1.73351 D7 2.95449 -0.00000 0.00000 0.00001 0.00001 2.95450 D8 -0.00820 0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D10 0.00769 -0.00000 0.00000 0.00000 0.00000 0.00769 D11 -3.13188 0.00000 0.00000 0.00000 0.00000 -3.13188 D12 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D13 3.12649 0.00000 0.00000 -0.00000 -0.00000 3.12649 D14 0.00525 -0.00000 0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00505 0.00000 0.00000 -0.00000 -0.00000 -0.00506 D17 3.13461 -0.00000 0.00000 -0.00000 -0.00000 3.13461 D18 -3.12953 -0.00000 0.00000 0.00000 0.00000 -3.12953 D19 0.01014 -0.00000 0.00000 0.00000 0.00000 0.01014 D20 -0.87099 -0.00000 0.00000 -0.00001 -0.00001 -0.87099 D21 -3.02768 -0.00000 0.00000 -0.00001 -0.00001 -3.02768 D22 1.18541 -0.00000 0.00000 -0.00001 -0.00001 1.18541 D23 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2.45032 0.00000 0.00000 0.00000 0.00000 2.45033 D42 -0.07523 0.00000 0.00000 0.00000 0.00000 -0.07522 D43 0.10053 -0.00000 0.00000 -0.00000 -0.00000 0.10052 D44 2.67384 -0.00000 0.00000 -0.00000 -0.00000 2.67384 D45 -2.36174 -0.00000 0.00000 -0.00000 -0.00000 -2.36174 D46 0.21157 -0.00000 0.00000 -0.00000 -0.00000 0.21157 D47 -2.85263 -0.00000 0.00000 -0.00000 -0.00000 -2.85264 D48 0.30340 -0.00000 0.00000 -0.00000 -0.00000 0.30340 D49 -0.25728 -0.00000 0.00000 -0.00000 -0.00000 -0.25728 D50 2.89876 -0.00000 0.00000 -0.00000 -0.00000 2.89875 D51 2.32185 -0.00000 0.00000 -0.00000 -0.00000 2.32185 D52 -0.80530 -0.00000 0.00000 -0.00000 -0.00000 -0.80530 D53 0.03046 0.00000 0.00000 0.00001 0.00001 0.03046 D54 3.04216 0.00000 0.00000 0.00000 0.00000 3.04217 D55 -2.52106 0.00000 0.00000 0.00000 0.00000 -2.52106 D56 0.49064 0.00000 0.00000 0.00000 0.00000 0.49065 D57 1.19109 0.00000 0.00000 0.00001 0.00001 1.19109 D58 -2.08039 0.00000 0.00000 0.00001 0.00001 -2.08039 D59 -0.21495 -0.00000 0.00000 0.00000 0.00000 -0.21495 D60 -2.56676 -0.00000 0.00000 0.00000 0.00000 -2.56676 D61 2.31333 -0.00000 0.00000 -0.00000 -0.00000 2.31333 D62 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D63 3.13311 0.00000 0.00000 0.00000 0.00000 3.13312 D64 -0.20402 0.00000 0.00000 0.00000 0.00000 -0.20402 D65 -0.02306 0.00000 0.00000 0.00000 0.00000 -0.02306 D66 2.92299 -0.00000 0.00000 0.00000 0.00000 2.92299 D67 -2.84909 -0.00000 0.00000 0.00000 0.00000 -2.84909 D68 0.46852 0.00000 0.00000 0.00000 0.00000 0.46852 D69 0.48412 0.00000 0.00000 0.00000 0.00000 0.48412 D70 -2.48146 0.00000 0.00000 0.00000 0.00000 -2.48146 D71 -0.25695 -0.00000 0.00000 -0.00000 -0.00000 -0.25695 D72 2.69625 -0.00000 0.00000 -0.00000 -0.00000 2.69625 D73 2.76717 0.00000 0.00000 -0.00000 -0.00000 2.76717 D74 -0.24004 0.00000 0.00000 -0.00000 -0.00000 -0.24004 D75 -0.09101 -0.00000 0.00000 0.00001 0.00001 -0.09100 D76 3.02347 0.00000 0.00000 0.00001 0.00001 3.02348 D77 1.24800 -0.00000 0.00000 0.00001 0.00001 1.24801 D78 -1.92070 0.00000 0.00000 0.00001 0.00001 -1.92069 D79 -2.68763 -0.00000 0.00000 0.00001 0.00001 -2.68762 D80 0.42685 -0.00000 0.00000 0.00001 0.00001 0.42686 D81 0.00533 0.00000 0.00000 -0.00000 -0.00000 0.00533 D82 -3.13557 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D84 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D85 3.14096 -0.00000 0.00000 -0.00004 -0.00004 3.14092 D86 -0.00065 -0.00000 0.00000 -0.00004 -0.00004 -0.00068 D87 -0.00136 -0.00000 0.00000 -0.00004 -0.00004 -0.00139 D88 3.14022 -0.00000 0.00000 -0.00004 -0.00004 3.14019 D89 -3.14152 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D90 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D91 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D92 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D93 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D94 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D95 0.00015 0.00000 0.00000 0.00000 0.00000 0.00016 D96 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D97 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D98 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D100 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00024 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D103 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D104 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 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 0.000107 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.421499D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733287 5.276107 7.319218 2 9 0 -1.124141 7.878233 3.771840 3 9 0 3.834208 9.718512 3.961267 4 8 0 3.139193 5.677387 4.877625 5 1 0 3.376312 5.429702 3.957930 6 7 0 5.318359 7.406733 0.969483 7 7 0 4.494933 6.002093 2.518943 8 7 0 4.996978 7.113160 3.110070 9 7 0 2.017023 7.547531 8.471824 10 7 0 -0.448333 9.374279 15.437619 11 6 0 4.707992 6.228369 1.237038 12 6 0 5.478126 7.936545 2.169326 13 6 0 4.934104 7.260049 4.554917 14 6 0 3.530503 6.987249 5.059298 15 6 0 2.380839 8.044481 4.920569 16 6 0 1.044648 7.520191 4.566578 17 6 0 0.090923 8.347703 4.105470 18 6 0 0.283498 9.778227 4.193658 19 6 0 1.558953 10.217515 4.182528 20 6 0 2.589595 9.395831 4.384401 21 6 0 3.039705 7.615089 6.291397 22 6 0 2.290627 6.927854 7.363305 23 6 0 1.090250 5.482056 8.895672 24 6 0 1.333305 6.743647 9.357391 25 6 0 0.942631 7.293551 10.668639 26 6 0 0.246404 6.522534 11.606311 27 6 0 -0.113469 7.052242 12.832459 28 6 0 0.221009 8.374229 13.142793 29 6 0 0.916244 9.154738 12.215239 30 6 0 1.270989 8.614271 10.991200 31 6 0 -0.149429 8.927602 14.412436 32 1 0 4.413054 5.519279 0.476856 33 1 0 5.925014 8.892399 2.399094 34 1 0 0.837738 6.466622 4.694963 35 1 0 -0.579370 10.398456 4.430203 36 1 0 3.646772 8.420260 6.691228 37 1 0 0.580758 4.667180 9.387391 38 1 0 -0.020671 5.496350 11.382889 39 1 0 -0.652615 6.446858 13.551675 40 1 0 1.175304 10.179255 12.456039 41 1 0 1.809458 9.212481 10.267295 42 1 0 5.278828 8.256630 4.810850 43 1 0 5.595462 6.522517 5.016074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245936 0.000000 3 F 5.951863 5.292234 0.000000 4 O 2.845870 4.923667 4.201601 0.000000 5 H 3.744514 5.126793 4.313187 0.981536 0.000000 6 N 7.596805 7.041401 4.061748 4.797184 4.075661 7 N 5.585372 6.055051 4.040870 2.739862 1.910400 8 N 5.634126 6.204142 2.977319 2.938888 2.485852 9 N 2.562883 5.662696 5.325454 4.204161 5.167989 10 N 9.352161 11.780717 12.254196 11.749504 12.726778 11 C 6.837294 6.569707 4.512873 4.002322 3.132809 12 C 6.900952 6.794217 3.014785 4.231936 3.728403 13 C 4.671468 6.139845 2.757941 2.414677 2.476546 14 C 3.356371 4.910918 2.959343 1.379081 1.913829 15 C 3.719776 3.692169 2.415559 2.485976 2.958837 16 C 3.617619 2.337403 3.602869 2.807097 3.190181 17 C 4.739223 1.344653 3.988997 4.125379 4.396621 18 C 5.669223 2.401948 3.558809 5.043777 5.341417 19 C 5.855487 3.583281 2.339818 4.857271 5.126051 20 C 5.130159 4.058346 1.353599 3.791062 4.065831 21 C 2.869491 4.873913 3.238076 2.400696 3.214700 22 C 1.743800 5.046037 4.663077 2.909010 3.875533 23 C 1.714968 6.074442 7.058699 4.514535 5.441518 24 C 2.543188 6.206828 6.650000 4.946357 5.920685 25 C 3.989215 7.223520 7.696136 6.400994 7.377694 26 C 4.705695 8.068163 9.029581 7.372769 8.335967 27 C 6.079555 9.154154 10.069320 8.703414 9.673080 28 C 6.767523 9.479990 9.958049 9.170701 10.148295 29 C 6.299394 8.779729 8.772709 8.418673 9.386746 30 C 4.984025 7.641830 7.563690 7.035003 8.002547 31 C 8.197059 10.736551 11.212576 10.596771 11.574233 32 H 7.352428 6.861640 5.487234 4.584156 3.633281 33 H 7.406468 7.252831 2.737575 4.923435 4.573415 34 H 3.017622 2.587233 4.482402 2.439866 2.839503 35 H 6.319276 2.661155 4.490200 6.026308 6.368593 36 H 3.733831 5.619452 3.028743 3.327183 4.060482 37 H 2.444679 6.689690 8.095908 5.282433 6.154316 38 H 4.431512 8.051030 9.368417 7.234361 8.165413 39 H 6.775448 9.895269 11.082023 9.497844 10.454989 40 H 7.123141 9.273482 8.913092 9.030838 9.981010 41 H 4.918536 7.251011 6.642415 6.581309 7.521472 42 H 5.267475 6.497749 2.223919 3.351864 3.512630 43 H 4.666306 6.967005 3.798555 2.601283 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197791 6.630627 6.149571 0.000000 10 N 15.698820 14.237265 13.665012 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830941 15.431816 12 C 1.321305 2.197955 1.339576 7.200837 14.602658 13 C 3.608948 2.433211 1.453655 4.892256 12.323709 14 C 4.483189 2.890339 2.442518 3.774901 11.368316 15 C 4.964557 3.795860 3.315034 3.604266 10.971824 16 C 5.587179 4.289743 4.231785 4.024576 11.128620 17 C 6.168138 5.235863 5.155996 4.838924 11.391324 18 C 6.431883 5.899157 5.522105 5.126774 11.274990 19 C 5.688347 5.399748 4.754704 5.073135 11.463739 20 C 4.802534 4.315983 3.553872 4.522287 11.463119 21 C 5.792966 4.353258 3.768779 2.409295 9.945578 22 C 7.090659 5.402207 5.044669 1.299105 8.870257 23 C 9.187260 7.247411 7.169115 2.303202 7.766191 24 C 9.310066 7.570347 7.251762 1.377653 6.860294 25 C 10.641120 8.983555 8.579175 2.458622 5.385850 26 C 11.817303 10.044955 9.752072 3.743089 4.826389 27 C 13.052226 11.344990 10.983862 4.878467 3.505831 28 C 13.232857 11.694428 11.182831 5.072183 2.591206 29 C 12.202507 10.805755 10.184525 4.219951 3.506280 30 C 10.875393 9.433792 8.845820 2.835799 4.827455 31 C 14.591872 13.099003 12.550745 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589196 16.196251 33 H 2.149191 3.226975 2.128950 7.345687 14.520844 34 H 5.902455 4.280879 4.497686 4.101676 11.203263 35 H 7.463926 6.980650 6.605420 5.586030 11.055737 36 H 6.046471 4.896415 4.044288 2.566761 9.704607 37 H 10.040477 8.017377 8.055469 3.346273 7.734409 38 H 11.857227 9.960723 9.809711 4.102906 5.626905 39 H 13.960138 12.182620 11.890710 5.843229 3.488311 40 H 12.521691 11.278940 10.552406 4.848549 3.489127 41 H 10.100615 8.806550 8.111307 2.457409 5.644117 42 H 3.934462 3.309119 2.068723 4.954284 12.123437 43 H 4.151328 2.778069 2.083241 5.079182 12.380170 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070878 3.611972 1.516218 0.000000 15 C 4.720414 4.144174 2.695959 1.568028 0.000000 16 C 5.116124 5.057261 3.898163 2.589647 1.478376 17 C 5.834107 5.739309 4.984115 3.819860 2.449500 18 C 6.396815 5.871446 5.300931 4.368287 2.816579 19 C 5.874151 4.961424 4.502991 3.884631 2.437679 20 C 4.942299 3.921695 3.176062 2.672464 1.468741 21 C 5.500248 4.800074 2.594256 1.467357 1.580396 22 C 6.622996 6.176976 3.871093 2.617111 2.687369 23 C 8.502924 8.397720 6.064538 4.789384 4.902355 24 C 8.808754 8.382769 6.024631 4.833283 4.740768 25 C 10.211154 9.655179 7.301409 6.185112 5.972658 26 C 11.292216 10.882419 8.499448 7.339254 7.181315 27 C 12.584873 12.072710 9.697364 8.585149 8.354885 28 C 12.902896 12.175624 9.859324 8.844171 8.507559 29 C 11.977558 11.100232 8.855144 7.920850 7.522627 30 C 10.613633 9.797182 7.528483 6.552867 6.197498 31 C 14.299354 13.510934 11.215780 10.236604 9.862945 32 H 1.080589 3.137197 4.464567 4.892096 5.500285 33 H 3.150964 1.079889 2.879938 4.054623 4.431476 34 H 5.195467 5.483859 4.174847 2.766726 2.218490 35 H 7.452659 6.918513 6.345356 5.378025 3.813725 36 H 5.973171 4.902596 2.750844 2.174911 2.208852 37 H 9.268205 9.315225 7.001956 5.728534 5.882087 38 H 11.217594 11.003685 8.618679 7.404149 7.349953 39 H 13.432577 13.013955 10.621410 9.482139 9.287100 40 H 12.407875 11.373676 9.223777 8.393310 7.924259 41 H 9.942433 8.981328 6.797548 5.919197 5.502561 42 H 4.148715 2.668300 1.085132 2.174787 2.907814 43 H 3.892973 3.180757 1.092709 2.117050 3.557990 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772645 2.378497 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638988 3.743036 4.083669 3.662319 2.647693 22 C 3.118495 4.179492 4.711672 4.634065 3.879969 23 C 4.785095 5.670681 6.420036 6.697610 6.157697 24 C 4.861917 5.630203 6.080699 6.236816 5.774337 25 C 6.107121 6.701629 6.966595 7.141362 6.828157 26 C 7.154744 7.721272 8.096192 8.395727 8.118027 27 C 8.359725 8.824983 9.067384 9.361477 9.174347 28 C 8.657900 9.038298 9.058815 9.245223 9.130350 29 C 7.822420 8.191509 8.070617 8.128162 8.011258 30 C 6.521044 6.991201 6.966815 7.000809 6.782282 31 C 10.017362 10.326064 10.263255 10.451481 10.405911 32 H 5.663535 6.312498 7.000464 6.629579 5.798411 33 H 5.513521 6.102871 5.985972 4.898884 3.914066 34 H 1.081342 2.108008 3.394880 3.853821 3.427202 35 H 3.307634 2.181819 1.088659 2.160210 3.324107 36 H 3.477832 4.397212 4.403810 3.725948 2.718605 37 H 5.620952 6.456382 7.292874 7.671615 7.171156 38 H 7.189781 7.816873 8.373293 8.753846 8.426048 39 H 9.206776 9.664204 9.977314 10.338752 10.161067 40 H 8.326541 8.617567 8.320040 8.282489 8.231969 41 H 5.995578 6.455175 6.287900 6.172296 5.937228 42 H 4.304682 5.236432 5.258280 4.251744 2.951544 43 H 4.680524 5.870303 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615456 2.219634 1.365237 0.000000 25 C 4.864294 3.588323 2.539039 1.474582 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975516 4.405987 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269106 2.794645 29 C 6.478542 5.512641 4.953625 3.762260 2.420059 30 C 5.120045 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331461 7.342476 9.050904 9.478809 10.911660 33 H 5.010644 6.458452 8.786974 8.609229 9.786002 34 H 2.952327 3.073055 4.321930 4.696867 6.031552 35 H 4.930403 5.374481 6.848287 6.425973 7.132672 36 H 1.084756 2.125581 4.475312 3.907887 4.939803 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.307000 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064266 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457906 3.726151 4.039144 2.673908 2.143539 42 H 2.759940 4.148496 6.475200 6.207036 7.351450 43 H 3.058114 4.073785 6.035791 6.087850 7.361714 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717610 32 H 11.926117 13.247653 13.643678 12.776302 11.401885 33 H 11.074101 12.194448 12.175025 11.023307 9.775561 34 H 6.936824 8.213804 8.682462 7.986656 6.666535 35 H 8.197634 9.056054 8.980386 8.024368 7.046547 36 H 6.270718 7.329775 7.304838 6.205637 4.916476 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631957 9.740309 9.747648 8.640817 7.374782 43 H 8.487853 9.693729 9.917517 8.980626 7.666722 31 32 33 34 35 31 C 0.000000 32 H 15.054345 0.000000 33 H 13.461816 4.166409 0.000000 34 H 10.072745 5.610060 6.085703 0.000000 35 H 10.099170 8.022444 6.978583 4.187793 0.000000 36 H 8.618909 6.900819 4.882184 3.961369 5.185149 37 H 6.628382 9.737053 9.759603 5.032187 7.665972 38 H 4.579107 11.772850 11.295703 6.812243 8.525411 39 H 2.673611 14.052483 13.176719 8.981252 9.940912 40 H 2.673770 13.255158 11.196333 8.609988 8.218331 41 H 4.593538 10.782910 8.885316 6.287675 6.417529 42 H 11.050187 5.198670 2.576495 4.789659 6.249063 43 H 11.272969 4.796778 3.545917 4.768875 7.314007 36 37 38 39 40 36 H 0.000000 37 H 5.545750 0.000000 38 H 6.634084 2.243046 0.000000 39 H 8.333353 4.693583 2.450806 0.000000 40 H 6.514235 6.336645 4.950920 4.297964 0.000000 41 H 4.097754 4.789958 4.289936 4.949507 2.475359 42 H 2.495236 7.476680 8.882316 10.717244 8.887311 43 H 3.194521 6.906370 8.551626 10.578312 9.394818 41 42 43 41 H 0.000000 42 H 6.536281 0.000000 43 H 7.010353 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202184 0.0637651 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4146769779 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000025 -0.000018 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2842. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1212 343. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2842. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3105 2922. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000972 0.000000277 -0.000000518 2 9 0.000000487 0.000001897 -0.000000530 3 9 0.000001258 -0.000000103 0.000000721 4 8 -0.000000418 -0.000000022 -0.000000145 5 1 -0.000000414 0.000000105 -0.000000236 6 7 0.000000829 -0.000000280 0.000000731 7 7 -0.000000113 -0.000000294 0.000000032 8 7 0.000000444 -0.000000320 0.000000484 9 7 -0.000000082 -0.000000254 -0.000000156 10 7 -0.000000691 -0.000000491 0.000000085 11 6 0.000000470 0.000000312 -0.000000065 12 6 0.000001008 -0.000000407 0.000000259 13 6 0.000000241 -0.000000690 0.000000544 14 6 0.000000081 -0.000000083 0.000000142 15 6 0.000000284 0.000000307 0.000000088 16 6 0.000000531 0.000000897 -0.000000134 17 6 0.000000918 0.000001325 -0.000000116 18 6 0.000001140 0.000001219 0.000000083 19 6 0.000001597 0.000000938 0.000000367 20 6 0.000001290 0.000000064 0.000000498 21 6 0.000000000 -0.000000252 0.000000117 22 6 -0.000000275 -0.000000146 -0.000000215 23 6 -0.000001266 -0.000000049 -0.000000577 24 6 -0.000000757 -0.000000171 -0.000000203 25 6 -0.000000724 -0.000000229 -0.000000235 26 6 -0.000001178 -0.000000185 -0.000000393 27 6 -0.000001085 -0.000000193 -0.000000446 28 6 -0.000000678 -0.000000357 -0.000000138 29 6 -0.000000319 -0.000000553 0.000000119 30 6 -0.000000284 -0.000000289 0.000000068 31 6 -0.000000591 -0.000000647 -0.000000387 32 1 0.000000176 0.000000325 0.000000023 33 1 0.000001258 -0.000000680 0.000000877 34 1 -0.000000111 0.000001046 -0.000000422 35 1 0.000001511 0.000001588 0.000000063 36 1 0.000000342 -0.000000601 0.000000361 37 1 -0.000001607 0.000000162 -0.000000794 38 1 -0.000001492 -0.000000002 -0.000000734 39 1 -0.000001454 -0.000000160 -0.000000659 40 1 0.000000100 -0.000000645 0.000000293 41 1 0.000000058 -0.000000478 0.000000217 42 1 0.000000609 -0.000000857 0.000000601 43 1 -0.000000120 -0.000001026 0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001897 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000447 RMS 0.000000094 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 108 193 DE= -1.23D-11 DEPred=-1.42D-11 R= 8.64D-01 Trust test= 8.64D-01 RLast= 8.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00125 0.00290 0.00428 0.00792 0.01030 Eigenvalues --- 0.01224 0.01531 0.01572 0.01686 0.01832 Eigenvalues --- 0.01875 0.01975 0.02044 0.02075 0.02116 Eigenvalues --- 0.02136 0.02170 0.02180 0.02192 0.02220 Eigenvalues --- 0.02228 0.02235 0.02289 0.02359 0.02444 Eigenvalues --- 0.02514 0.02562 0.02594 0.02657 0.02858 Eigenvalues --- 0.03569 0.03947 0.04389 0.05510 0.05654 Eigenvalues --- 0.05901 0.05974 0.06603 0.06732 0.07576 Eigenvalues --- 0.07785 0.08725 0.09194 0.10528 0.12669 Eigenvalues --- 0.13317 0.14724 0.15765 0.15894 0.15965 Eigenvalues --- 0.15998 0.16007 0.16023 0.16053 0.16131 Eigenvalues --- 0.16852 0.17840 0.20104 0.20877 0.21573 Eigenvalues --- 0.22026 0.22541 0.22913 0.23331 0.24014 Eigenvalues --- 0.24153 0.24362 0.24585 0.24678 0.24999 Eigenvalues --- 0.25272 0.25906 0.26321 0.27752 0.28565 Eigenvalues --- 0.29582 0.29824 0.31016 0.31989 0.32455 Eigenvalues --- 0.33171 0.33965 0.34511 0.35055 0.35160 Eigenvalues --- 0.35347 0.35392 0.35431 0.35480 0.35546 Eigenvalues --- 0.35616 0.35750 0.35889 0.36009 0.36049 Eigenvalues --- 0.36140 0.36246 0.36748 0.40971 0.42439 Eigenvalues --- 0.42758 0.44136 0.44588 0.46054 0.46775 Eigenvalues --- 0.46920 0.48178 0.48417 0.49389 0.50108 Eigenvalues --- 0.51316 0.51751 0.52440 0.52825 0.53918 Eigenvalues --- 0.55319 0.56674 0.57201 0.59495 0.60734 Eigenvalues --- 0.65015 0.67698 1.42274 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-2.21466254D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30478 0.69522 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001389 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 -0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 0.00000 -0.00000 0.00000 0.00000 2.54103 R4 2.55793 -0.00000 -0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 -0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 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0.00000 0.00000 -0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.147747D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733272 5.276111 7.319214 2 9 0 -1.124136 7.878237 3.771825 3 9 0 3.834216 9.718511 3.961275 4 8 0 3.139189 5.677386 4.877626 5 1 0 3.376304 5.429702 3.957929 6 7 0 5.318364 7.406734 0.969487 7 7 0 4.494925 6.002096 2.518942 8 7 0 4.996978 7.113158 3.110073 9 7 0 2.017022 7.547529 8.471826 10 7 0 -0.448327 9.374279 15.437623 11 6 0 4.707987 6.228374 1.237038 12 6 0 5.478133 7.936542 2.169331 13 6 0 4.934104 7.260044 4.554921 14 6 0 3.530501 6.987247 5.059299 15 6 0 2.380840 8.044481 4.920569 16 6 0 1.044649 7.520193 4.566573 17 6 0 0.090927 8.347706 4.105460 18 6 0 0.283504 9.778230 4.193647 19 6 0 1.558960 10.217517 4.182523 20 6 0 2.589599 9.395831 4.384401 21 6 0 3.039702 7.615088 6.291398 22 6 0 2.290622 6.927854 7.363305 23 6 0 1.090238 5.482059 8.895669 24 6 0 1.333302 6.743647 9.357391 25 6 0 0.942631 7.293550 10.668641 26 6 0 0.246426 6.522526 11.606323 27 6 0 -0.113446 7.052234 12.832471 28 6 0 0.221013 8.374228 13.142796 29 6 0 0.916227 9.154744 12.215233 30 6 0 1.270971 8.614277 10.991193 31 6 0 -0.149425 8.927601 14.412439 32 1 0 4.413044 5.519289 0.476854 33 1 0 5.925029 8.892392 2.399103 34 1 0 0.837736 6.466625 4.694959 35 1 0 -0.579364 10.398461 4.430186 36 1 0 3.646770 8.420258 6.691230 37 1 0 0.580739 4.667185 9.387385 38 1 0 -0.020632 5.496335 11.382909 39 1 0 -0.652575 6.446844 13.551695 40 1 0 1.175272 10.179267 12.456025 41 1 0 1.809423 9.212492 10.267281 42 1 0 5.278831 8.256624 4.810856 43 1 0 5.595459 6.522509 5.016076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245933 0.000000 3 F 5.951860 5.292235 0.000000 4 O 2.845870 4.923666 4.201601 0.000000 5 H 3.744514 5.126785 4.313186 0.981536 0.000000 6 N 7.596807 7.041394 4.061748 4.797186 4.075664 7 N 5.585373 6.055037 4.040865 2.739862 1.910400 8 N 5.634127 6.204136 2.977318 2.938888 2.485854 9 N 2.562883 5.662708 5.325451 4.204161 5.167988 10 N 9.352161 11.780734 12.254193 11.749503 12.726777 11 C 6.837295 6.569692 4.512870 4.002324 3.132811 12 C 6.900954 6.794215 3.014787 4.231938 3.728406 13 C 4.671470 6.139843 2.757939 2.414676 2.476547 14 C 3.356372 4.910917 2.959342 1.379081 1.913828 15 C 3.719774 3.692168 2.415558 2.485976 2.958834 16 C 3.617615 2.337403 3.602869 2.807096 3.190175 17 C 4.739220 1.344653 3.988998 4.125378 4.396614 18 C 5.669221 2.401948 3.558809 5.043776 5.341411 19 C 5.855485 3.583281 2.339818 4.857270 5.126046 20 C 5.130157 4.058346 1.353599 3.791062 4.065828 21 C 2.869491 4.873915 3.238073 2.400695 3.214699 22 C 1.743800 5.046041 4.663074 2.909009 3.875532 23 C 1.714968 6.074446 7.058696 4.514535 5.441518 24 C 2.543188 6.206839 6.649997 4.946356 5.920684 25 C 3.989215 7.223535 7.696133 6.400993 7.377693 26 C 4.705695 8.068194 9.029581 7.372768 8.335966 27 C 6.079554 9.154184 10.069320 8.703413 9.673079 28 C 6.767523 9.480007 9.958046 9.170701 10.148294 29 C 6.299394 8.779732 8.772703 8.418673 9.386745 30 C 4.984025 7.641830 7.563684 7.035003 8.002546 31 C 8.197059 10.736568 11.212572 10.596771 11.574232 32 H 7.352429 6.861621 5.487230 4.584157 3.633282 33 H 7.406471 7.252835 2.737582 4.923438 4.573418 34 H 3.017618 2.587232 4.482403 2.439866 2.839498 35 H 6.319275 2.661154 4.490200 6.026307 6.368587 36 H 3.733832 5.619454 3.028738 3.327183 4.060482 37 H 2.444679 6.689691 8.095905 5.282433 6.154316 38 H 4.431512 8.051074 9.368419 7.234360 8.165412 39 H 6.775448 9.895308 11.082024 9.497843 10.454989 40 H 7.123141 9.273476 8.913084 9.030838 9.981009 41 H 4.918536 7.250997 6.642406 6.581309 7.521472 42 H 5.267476 6.497750 2.223919 3.351864 3.512631 43 H 4.666310 6.967002 3.798554 2.601281 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197790 6.630625 6.149570 0.000000 10 N 15.698819 14.237263 13.665010 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830940 15.431815 12 C 1.321305 2.197955 1.339576 7.200837 14.602657 13 C 3.608948 2.433211 1.453655 4.892255 12.323707 14 C 4.483190 2.890337 2.442518 3.774900 11.368315 15 C 4.964557 3.795854 3.315033 3.604268 10.971826 16 C 5.587176 4.289733 4.231782 4.024582 11.128627 17 C 6.168132 5.235849 5.155991 4.838934 11.391337 18 C 6.431875 5.899143 5.522099 5.126785 11.275005 19 C 5.688341 5.399737 4.754699 5.073143 11.463748 20 C 4.802531 4.315975 3.553868 4.522289 11.463122 21 C 5.792966 4.353256 3.768779 2.409295 9.945578 22 C 7.090659 5.402205 5.044669 1.299105 8.870257 23 C 9.187262 7.247411 7.169116 2.303202 7.766191 24 C 9.310067 7.570346 7.251762 1.377653 6.860294 25 C 10.641120 8.983554 8.579174 2.458622 5.385850 26 C 11.817304 10.044953 9.752070 3.743089 4.826389 27 C 13.052227 11.344988 10.983860 4.878467 3.505832 28 C 13.232856 11.694426 11.182830 5.072183 2.591206 29 C 12.202506 10.805754 10.184525 4.219951 3.506280 30 C 10.875392 9.433790 8.845821 2.835799 4.827455 31 C 14.591872 13.099001 12.550743 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589194 16.196249 33 H 2.149191 3.226975 2.128950 7.345688 14.520843 34 H 5.902455 4.280872 4.497684 4.101681 11.203268 35 H 7.463917 6.980636 6.605415 5.586044 11.055758 36 H 6.046470 4.896413 4.044287 2.566759 9.704605 37 H 10.040480 8.017378 8.055470 3.346273 7.734409 38 H 11.857229 9.960721 9.809707 4.102906 5.626906 39 H 13.960138 12.182618 11.890706 5.843229 3.488311 40 H 12.521689 11.278939 10.552407 4.848549 3.489127 41 H 10.100614 8.806549 8.111309 2.457409 5.644116 42 H 3.934462 3.309119 2.068723 4.954282 12.123435 43 H 4.151327 2.778072 2.083241 5.079181 12.380169 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070878 3.611973 1.516218 0.000000 15 C 4.720409 4.144176 2.695960 1.568029 0.000000 16 C 5.116116 5.057262 3.898163 2.589647 1.478376 17 C 5.834094 5.739307 4.984113 3.819860 2.449499 18 C 6.396801 5.871444 5.300930 4.368287 2.816579 19 C 5.874139 4.961422 4.502991 3.884631 2.437679 20 C 4.942292 3.921695 3.176062 2.672464 1.468741 21 C 5.500246 4.800075 2.594257 1.467357 1.580396 22 C 6.622996 6.176977 3.871094 2.617111 2.687369 23 C 8.502924 8.397722 6.064539 4.789385 4.902354 24 C 8.808754 8.382770 6.024630 4.833283 4.740770 25 C 10.211153 9.655180 7.301408 6.185112 5.972661 26 C 11.292216 10.882418 8.499443 7.339253 7.181322 27 C 12.584873 12.072710 9.697360 8.585148 8.354891 28 C 12.902895 12.175624 9.859323 8.844170 8.507561 29 C 11.977556 11.100232 8.855146 7.920850 7.522625 30 C 10.613631 9.797183 7.528486 6.552867 6.197496 31 C 14.299352 13.510933 11.215778 10.236604 9.862948 32 H 1.080589 3.137197 4.464567 4.892095 5.500278 33 H 3.150964 1.079889 2.879938 4.054625 4.431481 34 H 5.195462 5.483861 4.174847 2.766726 2.218490 35 H 7.452644 6.918510 6.345356 5.378025 3.813725 36 H 5.973169 4.902596 2.750844 2.174911 2.208852 37 H 9.268206 9.315228 7.001958 5.728535 5.882086 38 H 11.217595 11.003684 8.618672 7.404148 7.349963 39 H 13.432577 13.013954 10.621404 9.482138 9.287108 40 H 12.407873 11.373676 9.223781 8.393310 7.924254 41 H 9.942430 8.981329 6.797554 5.919197 5.502553 42 H 4.148715 2.668300 1.085132 2.174787 2.907816 43 H 3.892974 3.180756 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772645 2.378497 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743037 4.083671 3.662320 2.647692 22 C 3.118497 4.179496 4.711677 4.634068 3.879969 23 C 4.785096 5.670684 6.420040 6.697612 6.157697 24 C 4.861922 5.630212 6.080709 6.236823 5.774339 25 C 6.107128 6.701641 6.966608 7.141371 6.828159 26 C 7.154760 7.721296 8.096218 8.395744 8.118035 27 C 8.359739 8.825006 9.067409 9.361494 9.174354 28 C 8.657907 9.038311 9.058829 9.245232 9.130353 29 C 7.822419 8.191511 8.070620 8.128162 8.011256 30 C 6.521042 6.991201 6.966815 7.000808 6.782279 31 C 10.017369 10.326077 10.263270 10.451490 10.405913 32 H 5.663524 6.312481 7.000445 6.629565 5.798401 33 H 5.513526 6.102875 5.985976 4.898888 3.914072 34 H 1.081342 2.108008 3.394880 3.853821 3.427202 35 H 3.307634 2.181819 1.088659 2.160210 3.324107 36 H 3.477832 4.397214 4.403812 3.725950 2.718604 37 H 5.620952 6.456383 7.292876 7.671615 7.171154 38 H 7.189803 7.816907 8.373327 8.753869 8.426060 39 H 9.206795 9.664234 9.977346 10.338774 10.161077 40 H 8.326535 8.617561 8.320034 8.282483 8.231962 41 H 5.995567 6.455162 6.287886 6.172284 5.937218 42 H 4.304684 5.236433 5.258282 4.251746 2.951546 43 H 4.680523 5.870301 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615456 2.219634 1.365237 0.000000 25 C 4.864293 3.588323 2.539039 1.474582 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269106 2.794645 29 C 6.478542 5.512641 4.953626 3.762260 2.420059 30 C 5.120045 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331459 7.342475 9.050905 9.478809 10.911659 33 H 5.010647 6.458454 8.786976 8.609230 9.786003 34 H 2.952327 3.073056 4.321931 4.696871 6.031557 35 H 4.930407 5.374488 6.848293 6.425987 7.132690 36 H 1.084756 2.125580 4.475313 3.907886 4.939801 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.307000 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064266 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457906 3.726151 4.039144 2.673909 2.143539 42 H 2.759941 4.148496 6.475201 6.207035 7.351448 43 H 3.058115 4.073786 6.035793 6.087849 7.361712 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717609 32 H 11.926118 13.247653 13.643676 12.776299 11.401882 33 H 11.074101 12.194447 12.175025 11.023309 9.775563 34 H 6.936838 8.213816 8.682467 7.986655 6.666533 35 H 8.197667 9.056087 8.980406 8.024374 7.046550 36 H 6.270715 7.329772 7.304836 6.205638 4.916477 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631951 9.740304 9.747645 8.640818 7.374783 43 H 8.487845 9.693722 9.917516 8.980631 7.666728 31 32 33 34 35 31 C 0.000000 32 H 15.054343 0.000000 33 H 13.461816 4.166409 0.000000 34 H 10.072750 5.610052 6.085709 0.000000 35 H 10.099191 8.022424 6.978587 4.187793 0.000000 36 H 8.618907 6.900817 4.882185 3.961369 5.185153 37 H 6.628382 9.737054 9.759605 5.032185 7.665975 38 H 4.579107 11.772853 11.295701 6.812263 8.525454 39 H 2.673611 14.052485 13.176718 8.981268 9.940954 40 H 2.673770 13.255154 11.196336 8.609981 8.218326 41 H 4.593538 10.782906 8.885319 6.287664 6.417515 42 H 11.050185 5.198669 2.576495 4.789660 6.249066 43 H 11.272968 4.796780 3.545914 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634080 2.243046 0.000000 39 H 8.333349 4.693583 2.450806 0.000000 40 H 6.514236 6.336645 4.950920 4.297964 0.000000 41 H 4.097757 4.789958 4.289936 4.949507 2.475359 42 H 2.495237 7.476681 8.882308 10.717236 8.887315 43 H 3.194524 6.906373 8.551613 10.578301 9.394827 41 42 43 41 H 0.000000 42 H 6.536287 0.000000 43 H 7.010366 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202184 0.0637651 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4146824571 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000017 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2842. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 907 272. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2842. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3178 1135. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000998 0.000000083 -0.000000507 2 9 0.000000636 0.000001926 -0.000000469 3 9 0.000001319 -0.000000116 0.000000680 4 8 -0.000000445 -0.000000005 -0.000000213 5 1 -0.000000397 0.000000075 -0.000000216 6 7 0.000000879 -0.000000144 0.000000432 7 7 0.000000079 -0.000000061 0.000000069 8 7 0.000000401 -0.000000436 0.000000376 9 7 -0.000000280 -0.000000239 -0.000000018 10 7 -0.000000657 -0.000000564 -0.000000049 11 6 0.000000347 0.000000047 0.000000157 12 6 0.000000904 -0.000000436 0.000000635 13 6 0.000000244 -0.000000665 0.000000368 14 6 0.000000076 -0.000000185 0.000000098 15 6 0.000000536 0.000000280 0.000000131 16 6 0.000000321 0.000000902 -0.000000199 17 6 0.000000731 0.000001395 -0.000000196 18 6 0.000001334 0.000001273 0.000000121 19 6 0.000001445 0.000000751 0.000000407 20 6 0.000001164 0.000000336 0.000000404 21 6 0.000000113 -0.000000234 0.000000129 22 6 -0.000000342 -0.000000135 -0.000000094 23 6 -0.000001163 0.000000056 -0.000000567 24 6 -0.000000729 -0.000000134 -0.000000301 25 6 -0.000000719 -0.000000233 -0.000000261 26 6 -0.000001181 -0.000000133 -0.000000501 27 6 -0.000001150 -0.000000181 -0.000000451 28 6 -0.000000688 -0.000000392 -0.000000136 29 6 -0.000000247 -0.000000527 0.000000125 30 6 -0.000000245 -0.000000409 0.000000056 31 6 -0.000000639 -0.000000539 -0.000000198 32 1 0.000000196 0.000000323 -0.000000039 33 1 0.000001253 -0.000000639 0.000000854 34 1 -0.000000101 0.000000934 -0.000000423 35 1 0.000001537 0.000001568 0.000000091 36 1 0.000000370 -0.000000554 0.000000399 37 1 -0.000001570 0.000000167 -0.000000812 38 1 -0.000001555 0.000000022 -0.000000751 39 1 -0.000001519 -0.000000138 -0.000000674 40 1 0.000000152 -0.000000664 0.000000328 41 1 0.000000114 -0.000000498 0.000000247 42 1 0.000000603 -0.000000858 0.000000624 43 1 -0.000000131 -0.000001016 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001926 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000062 RMS 0.000000011 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 108 194 DE= -3.64D-12 DEPred=-4.15D-11 R= 8.77D-02 Trust test= 8.77D-02 RLast= 5.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00240 0.00298 0.00420 0.00750 0.01018 Eigenvalues --- 0.01219 0.01535 0.01576 0.01675 0.01832 Eigenvalues --- 0.01875 0.01975 0.02037 0.02075 0.02115 Eigenvalues --- 0.02136 0.02170 0.02180 0.02191 0.02219 Eigenvalues --- 0.02228 0.02235 0.02287 0.02347 0.02448 Eigenvalues --- 0.02513 0.02560 0.02592 0.02657 0.02855 Eigenvalues --- 0.03614 0.03957 0.04443 0.05468 0.05655 Eigenvalues --- 0.05868 0.05973 0.06609 0.06731 0.07572 Eigenvalues --- 0.07784 0.08712 0.09194 0.10501 0.12661 Eigenvalues --- 0.13322 0.14690 0.15727 0.15895 0.15963 Eigenvalues --- 0.15998 0.16007 0.16023 0.16055 0.16126 Eigenvalues --- 0.16789 0.17838 0.20084 0.20745 0.21530 Eigenvalues --- 0.22027 0.22538 0.22913 0.23270 0.24012 Eigenvalues --- 0.24150 0.24356 0.24557 0.24679 0.24997 Eigenvalues --- 0.25256 0.25904 0.26311 0.27688 0.28552 Eigenvalues --- 0.29555 0.29822 0.31055 0.31972 0.32463 Eigenvalues --- 0.33171 0.33963 0.34496 0.35055 0.35163 Eigenvalues --- 0.35348 0.35391 0.35430 0.35480 0.35546 Eigenvalues --- 0.35616 0.35741 0.35881 0.36007 0.36047 Eigenvalues --- 0.36129 0.36225 0.36742 0.40968 0.42437 Eigenvalues --- 0.42758 0.44140 0.44596 0.46054 0.46738 Eigenvalues --- 0.46915 0.48177 0.48411 0.49387 0.50043 Eigenvalues --- 0.51297 0.51711 0.52472 0.52830 0.53941 Eigenvalues --- 0.55246 0.56596 0.57228 0.59480 0.60728 Eigenvalues --- 0.65000 0.67695 1.41535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-1.74656227D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.40275712D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000294 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 -0.00000 0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 -0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 -0.00000 0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96314 -0.00000 0.00000 0.00000 0.00000 2.96314 R22 2.77290 0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98652 -0.00000 0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 -0.00000 0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 -0.00000 0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 -0.00000 0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 0.00000 0.00000 0.00000 0.00000 2.51989 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 -0.00000 0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 -0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 -0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 -0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79617 0.00000 0.00000 0.00000 0.00000 1.79617 A5 1.90787 -0.00000 0.00000 -0.00000 -0.00000 1.90787 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 -0.00000 0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93104 -0.00000 0.00000 -0.00000 -0.00000 1.93104 A16 1.88966 0.00000 0.00000 -0.00000 -0.00000 1.88966 A17 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A18 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A19 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A20 1.90505 -0.00000 0.00000 0.00000 0.00000 1.90505 A21 1.97115 -0.00000 0.00000 -0.00000 -0.00000 1.97115 A22 2.00502 0.00000 0.00000 -0.00000 -0.00000 2.00502 A23 2.00656 0.00000 0.00000 -0.00000 -0.00000 2.00656 A24 2.12703 0.00000 0.00000 0.00000 0.00000 2.12703 A25 2.10828 0.00000 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0.00000 -0.00000 -0.00000 2.45032 D42 -0.07523 -0.00000 0.00000 -0.00000 -0.00000 -0.07523 D43 0.10053 0.00000 0.00000 0.00000 0.00000 0.10053 D44 2.67384 0.00000 0.00000 0.00000 0.00000 2.67384 D45 -2.36174 0.00000 0.00000 0.00000 0.00000 -2.36174 D46 0.21157 0.00000 0.00000 0.00000 0.00000 0.21157 D47 -2.85263 0.00000 0.00000 0.00000 0.00000 -2.85263 D48 0.30340 0.00000 0.00000 0.00000 0.00000 0.30340 D49 -0.25728 0.00000 0.00000 0.00000 0.00000 -0.25728 D50 2.89876 0.00000 0.00000 0.00000 0.00000 2.89876 D51 2.32185 -0.00000 0.00000 0.00000 0.00000 2.32185 D52 -0.80530 -0.00000 0.00000 0.00000 0.00000 -0.80530 D53 0.03046 -0.00000 0.00000 -0.00000 -0.00000 0.03046 D54 3.04216 -0.00000 0.00000 -0.00000 -0.00000 3.04216 D55 -2.52106 -0.00000 0.00000 -0.00000 -0.00000 -2.52106 D56 0.49065 -0.00000 0.00000 -0.00000 -0.00000 0.49065 D57 1.19109 0.00000 0.00000 -0.00000 -0.00000 1.19109 D58 -2.08039 0.00000 0.00000 -0.00000 -0.00000 -2.08039 D59 -0.21495 0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -3.14150 D97 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D98 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 D100 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D101 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D103 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D104 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D105 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.467650D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733271 5.276111 7.319214 2 9 0 -1.124136 7.878239 3.771823 3 9 0 3.834218 9.718510 3.961276 4 8 0 3.139188 5.677386 4.877626 5 1 0 3.376303 5.429702 3.957929 6 7 0 5.318365 7.406734 0.969487 7 7 0 4.494922 6.002097 2.518942 8 7 0 4.996978 7.113158 3.110073 9 7 0 2.017022 7.547529 8.471826 10 7 0 -0.448328 9.374279 15.437623 11 6 0 4.707985 6.228376 1.237037 12 6 0 5.478135 7.936540 2.169332 13 6 0 4.934104 7.260042 4.554921 14 6 0 3.530501 6.987246 5.059300 15 6 0 2.380840 8.044482 4.920569 16 6 0 1.044649 7.520194 4.566573 17 6 0 0.090928 8.347707 4.105459 18 6 0 0.283505 9.778231 4.193646 19 6 0 1.558961 10.217517 4.182523 20 6 0 2.589600 9.395831 4.384402 21 6 0 3.039702 7.615087 6.291398 22 6 0 2.290622 6.927853 7.363305 23 6 0 1.090237 5.482059 8.895669 24 6 0 1.333301 6.743647 9.357392 25 6 0 0.942631 7.293550 10.668642 26 6 0 0.246430 6.522524 11.606326 27 6 0 -0.113442 7.052232 12.832473 28 6 0 0.221012 8.374228 13.142796 29 6 0 0.916222 9.154746 12.215231 30 6 0 1.270966 8.614278 10.991191 31 6 0 -0.149425 8.927601 14.412439 32 1 0 4.413040 5.519291 0.476853 33 1 0 5.925033 8.892389 2.399104 34 1 0 0.837736 6.466626 4.694959 35 1 0 -0.579362 10.398462 4.430185 36 1 0 3.646770 8.420258 6.691230 37 1 0 0.580737 4.667186 9.387385 38 1 0 -0.020624 5.496332 11.382914 39 1 0 -0.652567 6.446841 13.551699 40 1 0 1.175264 10.179270 12.456022 41 1 0 1.809416 9.212495 10.267277 42 1 0 5.278832 8.256622 4.810856 43 1 0 5.595459 6.522507 5.016076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245934 0.000000 3 F 5.951860 5.292235 0.000000 4 O 2.845870 4.923665 4.201600 0.000000 5 H 3.744514 5.126784 4.313185 0.981536 0.000000 6 N 7.596807 7.041393 4.061748 4.797187 4.075665 7 N 5.585373 6.055033 4.040864 2.739862 1.910400 8 N 5.634128 6.204135 2.977317 2.938889 2.485854 9 N 2.562883 5.662709 5.325451 4.204161 5.167988 10 N 9.352161 11.780735 12.254192 11.749503 12.726777 11 C 6.837295 6.569689 4.512869 4.002324 3.132811 12 C 6.900955 6.794215 3.014787 4.231939 3.728407 13 C 4.671470 6.139843 2.757939 2.414676 2.476548 14 C 3.356372 4.910917 2.959342 1.379081 1.913828 15 C 3.719774 3.692168 2.415558 2.485976 2.958833 16 C 3.617616 2.337402 3.602869 2.807096 3.190174 17 C 4.739221 1.344653 3.988998 4.125378 4.396613 18 C 5.669222 2.401948 3.558809 5.043776 5.341410 19 C 5.855486 3.583281 2.339818 4.857270 5.126045 20 C 5.130157 4.058346 1.353599 3.791062 4.065828 21 C 2.869491 4.873915 3.238073 2.400695 3.214699 22 C 1.743800 5.046042 4.663073 2.909009 3.875532 23 C 1.714968 6.074448 7.058696 4.514535 5.441518 24 C 2.543188 6.206841 6.649997 4.946356 5.920684 25 C 3.989215 7.223537 7.696133 6.400993 7.377693 26 C 4.705695 8.068199 9.029581 7.372768 8.335966 27 C 6.079554 9.154189 10.069320 8.703413 9.673079 28 C 6.767523 9.480009 9.958045 9.170701 10.148294 29 C 6.299394 8.779730 8.772702 8.418673 9.386745 30 C 4.984025 7.641828 7.563683 7.035004 8.002546 31 C 8.197059 10.736570 11.212572 10.596770 11.574232 32 H 7.352429 6.861617 5.487229 4.584157 3.633282 33 H 7.406472 7.252836 2.737584 4.923439 4.573419 34 H 3.017619 2.587232 4.482403 2.439867 2.839497 35 H 6.319276 2.661154 4.490200 6.026307 6.368586 36 H 3.733832 5.619454 3.028737 3.327183 4.060482 37 H 2.444679 6.689693 8.095905 5.282434 6.154316 38 H 4.431512 8.051082 9.368420 7.234360 8.165412 39 H 6.775448 9.895314 11.082025 9.497843 10.454988 40 H 7.123141 9.273472 8.913083 9.030838 9.981009 41 H 4.918536 7.250992 6.642404 6.581310 7.521472 42 H 5.267476 6.497750 2.223919 3.351864 3.512631 43 H 4.666310 6.967002 3.798553 2.601281 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197791 6.630624 6.149570 0.000000 10 N 15.698819 14.237263 13.665010 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830940 15.431814 12 C 1.321305 2.197955 1.339576 7.200838 14.602657 13 C 3.608948 2.433211 1.453655 4.892255 12.323707 14 C 4.483190 2.890336 2.442518 3.774900 11.368315 15 C 4.964557 3.795852 3.315032 3.604268 10.971826 16 C 5.587176 4.289731 4.231781 4.024582 11.128627 17 C 6.168131 5.235846 5.155990 4.838935 11.391338 18 C 6.431874 5.899140 5.522098 5.126786 11.275006 19 C 5.688340 5.399734 4.754698 5.073143 11.463749 20 C 4.802531 4.315973 3.553868 4.522290 11.463122 21 C 5.792966 4.353255 3.768779 2.409295 9.945578 22 C 7.090660 5.402205 5.044669 1.299105 8.870257 23 C 9.187262 7.247411 7.169116 2.303202 7.766191 24 C 9.310067 7.570346 7.251762 1.377653 6.860294 25 C 10.641121 8.983553 8.579174 2.458622 5.385850 26 C 11.817304 10.044953 9.752070 3.743089 4.826389 27 C 13.052227 11.344987 10.983859 4.878467 3.505831 28 C 13.232856 11.694426 11.182830 5.072183 2.591206 29 C 12.202506 10.805754 10.184525 4.219951 3.506280 30 C 10.875392 9.433790 8.845821 2.835799 4.827455 31 C 14.591871 13.099001 12.550743 6.472169 1.157525 32 H 2.150522 2.099984 3.132929 8.589194 16.196248 33 H 2.149191 3.226975 2.128950 7.345689 14.520844 34 H 5.902455 4.280870 4.497684 4.101682 11.203269 35 H 7.463916 6.980633 6.605414 5.586045 11.055759 36 H 6.046470 4.896412 4.044287 2.566759 9.704605 37 H 10.040480 8.017378 8.055471 3.346273 7.734409 38 H 11.857229 9.960720 9.809707 4.102906 5.626906 39 H 13.960138 12.182618 11.890706 5.843229 3.488311 40 H 12.521689 11.278939 10.552407 4.848549 3.489127 41 H 10.100614 8.806549 8.111310 2.457409 5.644116 42 H 3.934462 3.309119 2.068723 4.954282 12.123435 43 H 4.151327 2.778072 2.083241 5.079182 12.380169 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070877 3.611973 1.516218 0.000000 15 C 4.720408 4.144176 2.695960 1.568029 0.000000 16 C 5.116115 5.057262 3.898163 2.589647 1.478376 17 C 5.834092 5.739307 4.984113 3.819860 2.449499 18 C 6.396798 5.871444 5.300930 4.368287 2.816579 19 C 5.874137 4.961423 4.502991 3.884631 2.437679 20 C 4.942290 3.921696 3.176061 2.672464 1.468741 21 C 5.500246 4.800075 2.594257 1.467357 1.580396 22 C 6.622995 6.176977 3.871094 2.617111 2.687369 23 C 8.502924 8.397722 6.064539 4.789385 4.902355 24 C 8.808754 8.382771 6.024630 4.833283 4.740770 25 C 10.211153 9.655180 7.301408 6.185112 5.972661 26 C 11.292216 10.882418 8.499443 7.339253 7.181323 27 C 12.584873 12.072710 9.697359 8.585148 8.354892 28 C 12.902895 12.175624 9.859323 8.844170 8.507561 29 C 11.977556 11.100232 8.855147 7.920850 7.522624 30 C 10.613630 9.797183 7.528487 6.552867 6.197495 31 C 14.299352 13.510933 11.215779 10.236604 9.862947 32 H 1.080589 3.137197 4.464567 4.892094 5.500277 33 H 3.150964 1.079889 2.879938 4.054626 4.431483 34 H 5.195461 5.483862 4.174847 2.766726 2.218490 35 H 7.452641 6.918511 6.345356 5.378026 3.813725 36 H 5.973169 4.902596 2.750845 2.174911 2.208852 37 H 9.268206 9.315228 7.001958 5.728535 5.882086 38 H 11.217595 11.003684 8.618671 7.404148 7.349965 39 H 13.432577 13.013954 10.621403 9.482138 9.287110 40 H 12.407872 11.373677 9.223782 8.393310 7.924252 41 H 9.942430 8.981330 6.797556 5.919198 5.502551 42 H 4.148715 2.668300 1.085132 2.174787 2.907817 43 H 3.892975 3.180755 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772645 2.378497 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743038 4.083671 3.662320 2.647692 22 C 3.118497 4.179497 4.711677 4.634068 3.879969 23 C 4.785096 5.670685 6.420041 6.697613 6.157697 24 C 4.861923 5.630213 6.080710 6.236823 5.774339 25 C 6.107129 6.701643 6.966610 7.141371 6.828160 26 C 7.154762 7.721300 8.096222 8.395747 8.118037 27 C 8.359741 8.825010 9.067412 9.361496 9.174356 28 C 8.657908 9.038312 9.058831 9.245232 9.130353 29 C 7.822418 8.191509 8.070619 8.128161 8.011255 30 C 6.521040 6.991199 6.966813 7.000806 6.782278 31 C 10.017370 10.326078 10.263271 10.451491 10.405913 32 H 5.663522 6.312478 7.000441 6.629561 5.798399 33 H 5.513527 6.102877 5.985978 4.898890 3.914074 34 H 1.081342 2.108008 3.394880 3.853821 3.427202 35 H 3.307634 2.181819 1.088659 2.160210 3.324107 36 H 3.477832 4.397214 4.403813 3.725950 2.718604 37 H 5.620952 6.456384 7.292877 7.671616 7.171154 38 H 7.189807 7.816913 8.373333 8.753874 8.426062 39 H 9.206798 9.664239 9.977351 10.338777 10.161079 40 H 8.326533 8.617558 8.320031 8.282480 8.231960 41 H 5.995564 6.455158 6.287882 6.172280 5.937215 42 H 4.304684 5.236433 5.258282 4.251747 2.951546 43 H 4.680523 5.870301 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615456 2.219634 1.365237 0.000000 25 C 4.864293 3.588323 2.539039 1.474582 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269106 2.794645 29 C 6.478542 5.512641 4.953625 3.762260 2.420059 30 C 5.120045 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331458 7.342474 9.050904 9.478808 10.911659 33 H 5.010648 6.458455 8.786977 8.609231 9.786004 34 H 2.952327 3.073057 4.321931 4.696872 6.031558 35 H 4.930407 5.374489 6.848294 6.425988 7.132692 36 H 1.084756 2.125580 4.475313 3.907886 4.939801 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.307000 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064266 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629253 3.402385 41 H 4.457906 3.726151 4.039144 2.673909 2.143539 42 H 2.759941 4.148496 6.475201 6.207035 7.351448 43 H 3.058116 4.073787 6.035793 6.087849 7.361713 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452467 1.433680 2.452534 3.717609 32 H 11.926118 13.247653 13.643676 12.776298 11.401881 33 H 11.074101 12.194448 12.175026 11.023310 9.775564 34 H 6.936840 8.213818 8.682468 7.986654 6.666531 35 H 8.197672 9.056091 8.980408 8.024372 7.046548 36 H 6.270715 7.329772 7.304836 6.205638 4.916478 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631950 9.740303 9.747645 8.640819 7.374784 43 H 8.487844 9.693721 9.917516 8.980633 7.666730 31 32 33 34 35 31 C 0.000000 32 H 15.054343 0.000000 33 H 13.461816 4.166409 0.000000 34 H 10.072751 5.610050 6.085710 0.000000 35 H 10.099192 8.022420 6.978589 4.187793 0.000000 36 H 8.618907 6.900816 4.882186 3.961369 5.185153 37 H 6.628382 9.737054 9.759606 5.032186 7.665977 38 H 4.579107 11.772853 11.295701 6.812267 8.525462 39 H 2.673611 14.052485 13.176718 8.981271 9.940960 40 H 2.673770 13.255153 11.196337 8.609979 8.218322 41 H 4.593538 10.782904 8.885321 6.287662 6.417510 42 H 11.050185 5.198669 2.576495 4.789661 6.249066 43 H 11.272968 4.796780 3.545913 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634079 2.243046 0.000000 39 H 8.333349 4.693583 2.450806 0.000000 40 H 6.514237 6.336645 4.950920 4.297964 0.000000 41 H 4.097758 4.789958 4.289936 4.949507 2.475359 42 H 2.495237 7.476681 8.882306 10.717235 8.887316 43 H 3.194525 6.906373 8.551610 10.578299 9.394830 41 42 43 41 H 0.000000 42 H 6.536289 0.000000 43 H 7.010369 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202184 0.0637651 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4146918504 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2461. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2220 2134. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 912. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2715 1263. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001009 0.000000070 -0.000000503 2 9 0.000000668 0.000001930 -0.000000450 3 9 0.000001337 -0.000000108 0.000000667 4 8 -0.000000452 0.000000005 -0.000000219 5 1 -0.000000389 0.000000068 -0.000000216 6 7 0.000000890 -0.000000096 0.000000409 7 7 0.000000131 -0.000000052 0.000000080 8 7 0.000000396 -0.000000444 0.000000325 9 7 -0.000000277 -0.000000227 -0.000000010 10 7 -0.000000664 -0.000000559 -0.000000022 11 6 0.000000338 -0.000000019 0.000000214 12 6 0.000000863 -0.000000418 0.000000679 13 6 0.000000246 -0.000000659 0.000000331 14 6 0.000000051 -0.000000219 0.000000105 15 6 0.000000556 0.000000277 0.000000133 16 6 0.000000304 0.000000892 -0.000000207 17 6 0.000000682 0.000001391 -0.000000213 18 6 0.000001349 0.000001267 0.000000127 19 6 0.000001466 0.000000751 0.000000411 20 6 0.000001116 0.000000362 0.000000392 21 6 0.000000133 -0.000000237 0.000000152 22 6 -0.000000348 -0.000000140 -0.000000099 23 6 -0.000001149 0.000000066 -0.000000589 24 6 -0.000000735 -0.000000150 -0.000000315 25 6 -0.000000714 -0.000000228 -0.000000266 26 6 -0.000001223 -0.000000124 -0.000000501 27 6 -0.000001161 -0.000000078 -0.000000433 28 6 -0.000000711 -0.000000378 -0.000000072 29 6 -0.000000259 -0.000000578 0.000000204 30 6 -0.000000214 -0.000000408 0.000000081 31 6 -0.000000592 -0.000000598 -0.000000350 32 1 0.000000205 0.000000321 -0.000000049 33 1 0.000001241 -0.000000643 0.000000844 34 1 -0.000000091 0.000000931 -0.000000424 35 1 0.000001533 0.000001571 0.000000099 36 1 0.000000375 -0.000000544 0.000000404 37 1 -0.000001570 0.000000167 -0.000000813 38 1 -0.000001572 0.000000020 -0.000000763 39 1 -0.000001527 -0.000000135 -0.000000695 40 1 0.000000168 -0.000000680 0.000000324 41 1 0.000000131 -0.000000501 0.000000245 42 1 0.000000602 -0.000000851 0.000000633 43 1 -0.000000126 -0.000001017 0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001930 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000034 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 108 195 Trust test= 0.00D+00 RLast= 1.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00258 0.00308 0.00421 0.00751 0.01014 Eigenvalues --- 0.01219 0.01539 0.01579 0.01677 0.01832 Eigenvalues --- 0.01875 0.01975 0.02034 0.02075 0.02115 Eigenvalues --- 0.02136 0.02170 0.02180 0.02191 0.02219 Eigenvalues --- 0.02228 0.02235 0.02287 0.02346 0.02449 Eigenvalues --- 0.02513 0.02561 0.02591 0.02657 0.02854 Eigenvalues --- 0.03640 0.03961 0.04496 0.05459 0.05654 Eigenvalues --- 0.05860 0.05973 0.06612 0.06732 0.07572 Eigenvalues --- 0.07787 0.08708 0.09194 0.10497 0.12666 Eigenvalues --- 0.13327 0.14680 0.15716 0.15896 0.15962 Eigenvalues --- 0.15998 0.16007 0.16023 0.16054 0.16124 Eigenvalues --- 0.16768 0.17837 0.20079 0.20696 0.21520 Eigenvalues --- 0.22028 0.22541 0.22913 0.23255 0.24012 Eigenvalues --- 0.24148 0.24353 0.24551 0.24678 0.24998 Eigenvalues --- 0.25253 0.25903 0.26307 0.27675 0.28544 Eigenvalues --- 0.29550 0.29821 0.31062 0.31962 0.32466 Eigenvalues --- 0.33171 0.33963 0.34493 0.35055 0.35164 Eigenvalues --- 0.35349 0.35392 0.35430 0.35479 0.35546 Eigenvalues --- 0.35616 0.35739 0.35880 0.36007 0.36046 Eigenvalues --- 0.36125 0.36221 0.36741 0.40977 0.42442 Eigenvalues --- 0.42758 0.44119 0.44600 0.46055 0.46749 Eigenvalues --- 0.46916 0.48177 0.48411 0.49387 0.50033 Eigenvalues --- 0.51294 0.51700 0.52478 0.52835 0.53946 Eigenvalues --- 0.55217 0.56578 0.57234 0.59474 0.60725 Eigenvalues --- 0.64997 0.67695 1.41128 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-2.28609559D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57789263D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001141 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 -0.00000 0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 -0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 -0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 0.00000 0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96314 0.00000 0.00000 -0.00000 -0.00000 2.96314 R22 2.77290 -0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98651 0.00000 0.00000 0.00000 0.00000 2.98652 R26 2.54025 0.00000 0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 -0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 -0.00000 0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 -0.00000 0.00000 0.00000 0.00000 2.05727 R31 2.51989 0.00000 0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64456 0.00000 0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 0.00000 0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 -0.00000 0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 -0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79617 0.00000 0.00000 0.00000 0.00000 1.79617 A5 1.90787 0.00000 0.00000 0.00000 0.00000 1.90787 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 -0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99788 -0.00000 0.00000 0.00000 0.00000 1.99788 A10 2.15941 -0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 -0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 -0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88966 0.00000 0.00000 0.00000 0.00000 1.88966 A17 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A18 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A19 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A20 1.90505 -0.00000 0.00000 -0.00000 -0.00000 1.90505 A21 1.97115 0.00000 0.00000 0.00000 0.00000 1.97115 A22 2.00502 -0.00000 0.00000 0.00000 0.00000 2.00502 A23 2.00656 -0.00000 0.00000 0.00000 0.00000 2.00656 A24 2.12703 -0.00000 0.00000 -0.00000 -0.00000 2.12703 A25 2.10828 -0.00000 0.00000 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2.10157 A63 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A64 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A66 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A67 2.09400 0.00000 0.00000 -0.00000 -0.00000 2.09400 A68 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A72 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A73 2.10883 -0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 0.00000 -0.00000 -0.00000 2.07645 A75 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A76 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00920 0.00000 0.00000 -0.00000 -0.00000 0.00920 D2 3.12517 0.00000 0.00000 -0.00000 -0.00000 3.12517 D3 -0.00783 -0.00000 0.00000 0.00000 0.00000 -0.00783 D4 3.14006 -0.00000 0.00000 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-2.56368 D41 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 D42 -0.07523 0.00000 0.00000 0.00000 0.00000 -0.07523 D43 0.10053 -0.00000 0.00000 -0.00000 -0.00000 0.10052 D44 2.67384 -0.00000 0.00000 -0.00000 -0.00000 2.67384 D45 -2.36174 -0.00000 0.00000 -0.00000 -0.00000 -2.36174 D46 0.21157 -0.00000 0.00000 -0.00000 -0.00000 0.21157 D47 -2.85263 -0.00000 0.00000 -0.00000 -0.00000 -2.85263 D48 0.30340 -0.00000 0.00000 -0.00000 -0.00000 0.30340 D49 -0.25728 -0.00000 0.00000 -0.00000 -0.00000 -0.25728 D50 2.89876 0.00000 0.00000 -0.00000 -0.00000 2.89875 D51 2.32185 -0.00000 0.00000 -0.00000 -0.00000 2.32185 D52 -0.80530 0.00000 0.00000 -0.00000 -0.00000 -0.80530 D53 0.03046 0.00000 0.00000 0.00000 0.00000 0.03046 D54 3.04216 0.00000 0.00000 0.00000 0.00000 3.04217 D55 -2.52106 -0.00000 0.00000 0.00000 0.00000 -2.52106 D56 0.49065 -0.00000 0.00000 0.00000 0.00000 0.49065 D57 1.19109 0.00000 0.00000 0.00000 0.00000 1.19109 D58 -2.08039 0.00000 0.00000 0.00000 0.00000 -2.08039 D59 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0.00000 0.00000 0.00015 D96 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D97 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D98 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14123 D100 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00024 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D103 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D104 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-5.592721D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733279 5.276110 7.319215 2 9 0 -1.124139 7.878235 3.771834 3 9 0 3.834211 9.718513 3.961270 4 8 0 3.139191 5.677387 4.877625 5 1 0 3.376310 5.429702 3.957930 6 7 0 5.318360 7.406732 0.969484 7 7 0 4.494933 6.002092 2.518944 8 7 0 4.996979 7.113159 3.110071 9 7 0 2.017023 7.547530 8.471825 10 7 0 -0.448329 9.374278 15.437621 11 6 0 4.707992 6.228368 1.237039 12 6 0 5.478127 7.936544 2.169327 13 6 0 4.934104 7.260047 4.554919 14 6 0 3.530502 6.987248 5.059298 15 6 0 2.380840 8.044482 4.920569 16 6 0 1.044649 7.520193 4.566575 17 6 0 0.090924 8.347705 4.105466 18 6 0 0.283500 9.778228 4.193655 19 6 0 1.558955 10.217516 4.182527 20 6 0 2.589596 9.395832 4.384401 21 6 0 3.039704 7.615089 6.291398 22 6 0 2.290625 6.927854 7.363305 23 6 0 1.090243 5.482058 8.895669 24 6 0 1.333303 6.743647 9.357391 25 6 0 0.942631 7.293551 10.668640 26 6 0 0.246413 6.522531 11.606316 27 6 0 -0.113460 7.052238 12.832464 28 6 0 0.221011 8.374228 13.142794 29 6 0 0.916238 9.154741 12.215237 30 6 0 1.270982 8.614273 10.991197 31 6 0 -0.149427 8.927601 14.412437 32 1 0 4.413053 5.519279 0.476856 33 1 0 5.925016 8.892398 2.399096 34 1 0 0.837738 6.466624 4.694961 35 1 0 -0.579367 10.398459 4.430197 36 1 0 3.646771 8.420260 6.691229 37 1 0 0.580748 4.667183 9.387387 38 1 0 -0.020656 5.496344 11.382897 39 1 0 -0.652598 6.446852 13.551683 40 1 0 1.175292 10.179260 12.456034 41 1 0 1.809444 9.212485 10.267289 42 1 0 5.278829 8.256628 4.810852 43 1 0 5.595461 6.522515 5.016075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245933 0.000000 3 F 5.951862 5.292235 0.000000 4 O 2.845870 4.923667 4.201601 0.000000 5 H 3.744514 5.126792 4.313187 0.981536 0.000000 6 N 7.596805 7.041397 4.061749 4.797184 4.075661 7 N 5.585373 6.055049 4.040871 2.739862 1.910400 8 N 5.634126 6.204140 2.977320 2.938888 2.485852 9 N 2.562883 5.662701 5.325452 4.204161 5.167989 10 N 9.352161 11.780724 12.254195 11.749503 12.726777 11 C 6.837294 6.569703 4.512874 4.002322 3.132809 12 C 6.900952 6.794214 3.014785 4.231936 3.728403 13 C 4.671469 6.139845 2.757940 2.414677 2.476546 14 C 3.356372 4.910918 2.959343 1.379081 1.913828 15 C 3.719775 3.692169 2.415559 2.485976 2.958836 16 C 3.617616 2.337403 3.602869 2.807097 3.190180 17 C 4.739220 1.344653 3.988998 4.125379 4.396620 18 C 5.669221 2.401948 3.558809 5.043777 5.341416 19 C 5.855485 3.583281 2.339818 4.857271 5.126050 20 C 5.130158 4.058346 1.353599 3.791062 4.065831 21 C 2.869491 4.873914 3.238075 2.400695 3.214700 22 C 1.743800 5.046038 4.663075 2.909009 3.875532 23 C 1.714968 6.074442 7.058697 4.514535 5.441518 24 C 2.543188 6.206832 6.649999 4.946357 5.920685 25 C 3.989215 7.223526 7.696135 6.400994 7.377693 26 C 4.705695 8.068176 9.029581 7.372769 8.335967 27 C 6.079555 9.154166 10.069320 8.703414 9.673080 28 C 6.767523 9.479997 9.958047 9.170701 10.148295 29 C 6.299394 8.779730 8.772706 8.418673 9.386746 30 C 4.984025 7.641830 7.563688 7.035003 8.002547 31 C 8.197058 10.736558 11.212574 10.596771 11.574232 32 H 7.352428 6.861636 5.487236 4.584156 3.633281 33 H 7.406468 7.252829 2.737575 4.923435 4.573415 34 H 3.017620 2.587233 4.482403 2.439866 2.839502 35 H 6.319274 2.661155 4.490200 6.026307 6.368592 36 H 3.733832 5.619452 3.028741 3.327183 4.060482 37 H 2.444679 6.689689 8.095907 5.282433 6.154316 38 H 4.431512 8.051048 9.368418 7.234361 8.165412 39 H 6.775448 9.895285 11.082023 9.497843 10.454989 40 H 7.123141 9.273480 8.913089 9.030838 9.981010 41 H 4.918536 7.251005 6.642411 6.581309 7.521472 42 H 5.267476 6.497749 2.223919 3.351864 3.512630 43 H 4.666308 6.967004 3.798554 2.601283 2.690454 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197790 6.630627 6.149571 0.000000 10 N 15.698819 14.237264 13.665011 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830941 15.431816 12 C 1.321305 2.197955 1.339576 7.200837 14.602657 13 C 3.608948 2.433211 1.453655 4.892256 12.323708 14 C 4.483189 2.890339 2.442518 3.774900 11.368315 15 C 4.964556 3.795859 3.315034 3.604267 10.971825 16 C 5.587177 4.289742 4.231784 4.024578 11.128623 17 C 6.168135 5.235861 5.155995 4.838928 11.391329 18 C 6.431880 5.899155 5.522104 5.126778 11.274996 19 C 5.688345 5.399747 4.754703 5.073138 11.463743 20 C 4.802533 4.315983 3.553871 4.522288 11.463120 21 C 5.792965 4.353258 3.768779 2.409295 9.945578 22 C 7.090659 5.402207 5.044669 1.299105 8.870256 23 C 9.187260 7.247412 7.169116 2.303202 7.766191 24 C 9.310066 7.570347 7.251762 1.377653 6.860294 25 C 10.641120 8.983555 8.579175 2.458622 5.385850 26 C 11.817303 10.044955 9.752071 3.743089 4.826389 27 C 13.052226 11.344989 10.983861 4.878467 3.505831 28 C 13.232857 11.694428 11.182830 5.072183 2.591205 29 C 12.202506 10.805755 10.184525 4.219951 3.506280 30 C 10.875392 9.433792 8.845821 2.835799 4.827455 31 C 14.591872 13.099002 12.550744 6.472169 1.157525 32 H 2.150522 2.099984 3.132929 8.589196 16.196251 33 H 2.149191 3.226975 2.128950 7.345687 14.520843 34 H 5.902454 4.280878 4.497685 4.101679 11.203266 35 H 7.463923 6.980648 6.605419 5.586035 11.055745 36 H 6.046471 4.896415 4.044288 2.566760 9.704606 37 H 10.040477 8.017377 8.055470 3.346273 7.734409 38 H 11.857227 9.960722 9.809709 4.102906 5.626905 39 H 13.960137 12.182620 11.890708 5.843229 3.488311 40 H 12.521691 11.278941 10.552406 4.848549 3.489127 41 H 10.100614 8.806551 8.111308 2.457409 5.644116 42 H 3.934462 3.309119 2.068723 4.954283 12.123436 43 H 4.151328 2.778069 2.083241 5.079182 12.380169 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070878 3.611971 1.516218 0.000000 15 C 4.720413 4.144173 2.695959 1.568028 0.000000 16 C 5.116122 5.057260 3.898163 2.589647 1.478376 17 C 5.834104 5.739306 4.984114 3.819860 2.449500 18 C 6.396813 5.871444 5.300931 4.368287 2.816579 19 C 5.874150 4.961423 4.502991 3.884631 2.437679 20 C 4.942299 3.921694 3.176062 2.672464 1.468741 21 C 5.500248 4.800074 2.594256 1.467357 1.580396 22 C 6.622996 6.176975 3.871094 2.617111 2.687369 23 C 8.502924 8.397720 6.064539 4.789385 4.902354 24 C 8.808754 8.382769 6.024630 4.833283 4.740769 25 C 10.211154 9.655179 7.301409 6.185112 5.972660 26 C 11.292216 10.882418 8.499446 7.339254 7.181318 27 C 12.584873 12.072710 9.697362 8.585149 8.354888 28 C 12.902896 12.175624 9.859323 8.844171 8.507560 29 C 11.977558 11.100231 8.855145 7.920850 7.522627 30 C 10.613632 9.797182 7.528484 6.552867 6.197497 31 C 14.299353 13.510933 11.215779 10.236604 9.862946 32 H 1.080589 3.137197 4.464567 4.892096 5.500284 33 H 3.150964 1.079889 2.879938 4.054623 4.431475 34 H 5.195465 5.483858 4.174847 2.766726 2.218490 35 H 7.452656 6.918511 6.345357 5.378025 3.813725 36 H 5.973171 4.902595 2.750844 2.174911 2.208852 37 H 9.268205 9.315226 7.001957 5.728534 5.882086 38 H 11.217594 11.003684 8.618676 7.404149 7.349957 39 H 13.432577 13.013954 10.621407 9.482139 9.287104 40 H 12.407875 11.373675 9.223778 8.393310 7.924257 41 H 9.942432 8.981328 6.797551 5.919197 5.502558 42 H 4.148715 2.668300 1.085132 2.174787 2.907815 43 H 3.892973 3.180757 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411875 1.446119 0.000000 19 C 2.772645 2.378497 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743036 4.083670 3.662319 2.647693 22 C 3.118496 4.179494 4.711673 4.634066 3.879969 23 C 4.785094 5.670681 6.420036 6.697610 6.157696 24 C 4.861919 5.630206 6.080702 6.236818 5.774338 25 C 6.107124 6.701634 6.966600 7.141365 6.828158 26 C 7.154751 7.721281 8.096202 8.395733 8.118030 27 C 8.359731 8.824993 9.067393 9.361483 9.174350 28 C 8.657903 9.038304 9.058820 9.245226 9.130351 29 C 7.822420 8.191510 8.070618 8.128162 8.011257 30 C 6.521043 6.991201 6.966814 7.000808 6.782281 31 C 10.017365 10.326069 10.263260 10.451484 10.405911 32 H 5.663533 6.312495 7.000461 6.629578 5.798410 33 H 5.513520 6.102869 5.985970 4.898882 3.914065 34 H 1.081343 2.108008 3.394880 3.853821 3.427202 35 H 3.307634 2.181819 1.088659 2.160210 3.324107 36 H 3.477832 4.397213 4.403811 3.725949 2.718605 37 H 5.620951 6.456381 7.292873 7.671614 7.171154 38 H 7.189790 7.816886 8.373306 8.753855 8.426053 39 H 9.206784 9.664217 9.977327 10.338761 10.161071 40 H 8.326539 8.617565 8.320038 8.282486 8.231966 41 H 5.995574 6.455170 6.287894 6.172290 5.937223 42 H 4.304683 5.236432 5.258280 4.251745 2.951545 43 H 4.680524 5.870302 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615456 2.219634 1.365237 0.000000 25 C 4.864294 3.588323 2.539039 1.474582 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975516 4.405987 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269106 2.794645 29 C 6.478542 5.512641 4.953626 3.762260 2.420059 30 C 5.120045 4.128594 3.772887 2.484441 1.398630 31 C 8.822954 7.722895 6.621426 5.702775 4.228324 32 H 6.331461 7.342476 9.050904 9.478809 10.911660 33 H 5.010644 6.458451 8.786974 8.609228 9.786002 34 H 2.952327 3.073056 4.321930 4.696869 6.031555 35 H 4.930405 5.374483 6.848287 6.425978 7.132678 36 H 1.084756 2.125581 4.475313 3.907887 4.939802 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.307000 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064266 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629253 3.402385 41 H 4.457906 3.726151 4.039144 2.673908 2.143539 42 H 2.759941 4.148496 6.475201 6.207036 7.351450 43 H 3.058114 4.073786 6.035793 6.087849 7.361713 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406282 1.398511 0.000000 29 C 2.783519 2.421107 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452467 1.433680 2.452534 3.717609 32 H 11.926118 13.247653 13.643678 12.776301 11.401884 33 H 11.074100 12.194447 12.175025 11.023307 9.775561 34 H 6.936830 8.213810 8.682465 7.986656 6.666535 35 H 8.197647 9.056067 8.980393 8.024370 7.046548 36 H 6.270717 7.329774 7.304837 6.205637 4.916477 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083715 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631955 9.740307 9.747647 8.640817 7.374783 43 H 8.487850 9.693726 9.917516 8.980628 7.666724 31 32 33 34 35 31 C 0.000000 32 H 15.054345 0.000000 33 H 13.461815 4.166409 0.000000 34 H 10.072748 5.610058 6.085702 0.000000 35 H 10.099178 8.022441 6.978581 4.187793 0.000000 36 H 8.618908 6.900819 4.882184 3.961369 5.185150 37 H 6.628382 9.737052 9.759603 5.032186 7.665971 38 H 4.579107 11.772851 11.295701 6.812252 8.525428 39 H 2.673611 14.052484 13.176718 8.981259 9.940929 40 H 2.673770 13.255158 11.196334 8.609986 8.218329 41 H 4.593537 10.782909 8.885317 6.287671 6.417522 42 H 11.050186 5.198670 2.576495 4.789660 6.249064 43 H 11.272968 4.796778 3.545917 4.768875 7.314007 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634083 2.243046 0.000000 39 H 8.333351 4.693583 2.450806 0.000000 40 H 6.514235 6.336645 4.950920 4.297964 0.000000 41 H 4.097755 4.789958 4.289936 4.949507 2.475359 42 H 2.495237 7.476681 8.882313 10.717241 8.887313 43 H 3.194522 6.906372 8.551621 10.578307 9.394821 41 42 43 41 H 0.000000 42 H 6.536284 0.000000 43 H 7.010358 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202183 0.0637651 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4146695426 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000011 -0.000008 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3426 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2139 418. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000971 0.000000149 -0.000000530 2 9 0.000000533 0.000001909 -0.000000504 3 9 0.000001310 -0.000000113 0.000000682 4 8 -0.000000430 -0.000000035 -0.000000177 5 1 -0.000000409 0.000000093 -0.000000228 6 7 0.000000860 -0.000000186 0.000000637 7 7 -0.000000042 -0.000000211 0.000000067 8 7 0.000000437 -0.000000362 0.000000385 9 7 -0.000000220 -0.000000266 -0.000000064 10 7 -0.000000653 -0.000000552 -0.000000047 11 6 0.000000421 0.000000188 0.000000025 12 6 0.000000955 -0.000000408 0.000000424 13 6 0.000000275 -0.000000679 0.000000458 14 6 0.000000078 -0.000000154 0.000000112 15 6 0.000000348 0.000000312 0.000000118 16 6 0.000000461 0.000000882 -0.000000171 17 6 0.000000870 0.000001308 -0.000000132 18 6 0.000001235 0.000001286 0.000000089 19 6 0.000001589 0.000000810 0.000000399 20 6 0.000001159 0.000000208 0.000000447 21 6 0.000000039 -0.000000214 0.000000112 22 6 -0.000000324 -0.000000137 -0.000000112 23 6 -0.000001210 0.000000015 -0.000000547 24 6 -0.000000720 -0.000000100 -0.000000279 25 6 -0.000000728 -0.000000232 -0.000000239 26 6 -0.000001154 -0.000000146 -0.000000498 27 6 -0.000001177 -0.000000396 -0.000000528 28 6 -0.000000654 -0.000000404 -0.000000226 29 6 -0.000000161 -0.000000448 -0.000000038 30 6 -0.000000258 -0.000000394 0.000000023 31 6 -0.000000723 -0.000000451 0.000000052 32 1 0.000000186 0.000000320 -0.000000004 33 1 0.000001243 -0.000000684 0.000000857 34 1 -0.000000104 0.000001022 -0.000000428 35 1 0.000001502 0.000001587 0.000000093 36 1 0.000000358 -0.000000574 0.000000385 37 1 -0.000001579 0.000000161 -0.000000804 38 1 -0.000001540 0.000000036 -0.000000737 39 1 -0.000001519 -0.000000141 -0.000000643 40 1 0.000000142 -0.000000634 0.000000344 41 1 0.000000093 -0.000000503 0.000000266 42 1 0.000000609 -0.000000844 0.000000618 43 1 -0.000000130 -0.000001019 0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001909 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000041 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 108 196 DE= -2.32D-11 DEPred=-5.59D-12 R= 4.15D+00 Trust test= 4.15D+00 RLast= 4.60D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00227 0.00295 0.00419 0.00760 0.01019 Eigenvalues --- 0.01220 0.01536 0.01575 0.01678 0.01832 Eigenvalues --- 0.01875 0.01975 0.02038 0.02075 0.02115 Eigenvalues --- 0.02136 0.02170 0.02180 0.02191 0.02219 Eigenvalues --- 0.02228 0.02235 0.02287 0.02348 0.02447 Eigenvalues --- 0.02513 0.02561 0.02592 0.02657 0.02857 Eigenvalues --- 0.03616 0.03955 0.04452 0.05473 0.05654 Eigenvalues --- 0.05872 0.05973 0.06608 0.06732 0.07573 Eigenvalues --- 0.07786 0.08712 0.09194 0.10509 0.12663 Eigenvalues --- 0.13322 0.14697 0.15728 0.15895 0.15961 Eigenvalues --- 0.15998 0.16007 0.16023 0.16054 0.16128 Eigenvalues --- 0.16794 0.17836 0.20087 0.20756 0.21541 Eigenvalues --- 0.22027 0.22533 0.22913 0.23278 0.24013 Eigenvalues --- 0.24149 0.24357 0.24560 0.24678 0.24997 Eigenvalues --- 0.25259 0.25903 0.26310 0.27688 0.28555 Eigenvalues --- 0.29555 0.29823 0.31038 0.31978 0.32460 Eigenvalues --- 0.33171 0.33964 0.34498 0.35055 0.35163 Eigenvalues --- 0.35348 0.35390 0.35430 0.35480 0.35546 Eigenvalues --- 0.35616 0.35744 0.35882 0.36008 0.36050 Eigenvalues --- 0.36132 0.36228 0.36745 0.40983 0.42451 Eigenvalues --- 0.42758 0.44148 0.44595 0.46055 0.46727 Eigenvalues --- 0.46914 0.48177 0.48410 0.49387 0.50051 Eigenvalues --- 0.51294 0.51720 0.52458 0.52828 0.53929 Eigenvalues --- 0.55242 0.56620 0.57212 0.59488 0.60726 Eigenvalues --- 0.65005 0.67697 1.41585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-2.68338885D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27171739D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001683 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R4 2.55793 -0.00000 0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 -0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96314 -0.00000 0.00000 0.00000 0.00000 2.96315 R22 2.77290 -0.00000 0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 -0.00000 0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 -0.00000 0.00000 -0.00000 -0.00000 2.77552 R25 2.98652 -0.00000 0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 -0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 0.00000 0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 0.00000 0.00000 0.00000 0.00000 2.05727 R31 2.51989 0.00000 0.00000 0.00000 0.00000 2.51989 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64456 0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 0.00000 0.00000 2.70926 R45 2.61590 -0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79617 -0.00000 0.00000 -0.00000 -0.00000 1.79617 A5 1.90787 -0.00000 0.00000 0.00000 0.00000 1.90787 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 -0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 0.00000 0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 -0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93104 0.00000 0.00000 -0.00000 -0.00000 1.93104 A16 1.88966 -0.00000 0.00000 -0.00000 -0.00000 1.88966 A17 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A18 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A19 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A20 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A21 1.97115 -0.00000 0.00000 -0.00000 -0.00000 1.97114 A22 2.00502 0.00000 0.00000 -0.00000 -0.00000 2.00502 A23 2.00656 0.00000 0.00000 -0.00000 -0.00000 2.00656 A24 2.12703 0.00000 0.00000 0.00000 0.00000 2.12703 A25 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A26 2.03169 -0.00000 0.00000 -0.00000 -0.00000 2.03169 A27 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94695 0.00000 0.00000 0.00000 0.00000 1.94695 A29 2.08076 0.00000 0.00000 0.00000 0.00000 2.08076 A30 2.10293 -0.00000 0.00000 -0.00000 -0.00000 2.10293 A31 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A32 2.08294 0.00000 0.00000 0.00000 0.00000 2.08294 A33 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10749 0.00000 0.00000 -0.00000 -0.00000 2.10749 A35 2.07241 -0.00000 0.00000 -0.00000 -0.00000 2.07241 A36 2.08697 0.00000 0.00000 0.00000 0.00000 2.08697 A37 2.03479 -0.00000 0.00000 0.00000 0.00000 2.03479 A38 2.06154 0.00000 0.00000 -0.00000 -0.00000 2.06154 A39 2.17201 0.00000 0.00000 -0.00000 -0.00000 2.17201 A40 2.12803 -0.00000 0.00000 -0.00000 -0.00000 2.12803 A41 2.05346 -0.00000 0.00000 -0.00000 -0.00000 2.05346 A42 2.11350 -0.00000 0.00000 -0.00000 -0.00000 2.11350 A43 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A44 2.18929 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2.10157 A63 2.07288 -0.00000 0.00000 0.00000 0.00000 2.07288 A64 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A67 2.09400 -0.00000 0.00000 0.00000 0.00000 2.09400 A68 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A71 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A72 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A75 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A76 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A77 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00920 -0.00000 0.00000 0.00000 0.00000 0.00920 D2 3.12517 -0.00000 0.00000 0.00000 0.00000 3.12517 D3 -0.00783 0.00000 0.00000 -0.00000 -0.00000 -0.00783 D4 3.14006 0.00000 0.00000 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0.00000 -0.00000 -0.00000 2.45032 D42 -0.07523 -0.00000 0.00000 -0.00000 -0.00000 -0.07523 D43 0.10052 0.00000 0.00000 0.00000 0.00000 0.10053 D44 2.67384 0.00000 0.00000 0.00000 0.00000 2.67384 D45 -2.36174 0.00000 0.00000 0.00000 0.00000 -2.36174 D46 0.21157 0.00000 0.00000 0.00000 0.00000 0.21157 D47 -2.85263 0.00000 0.00000 0.00001 0.00001 -2.85263 D48 0.30340 0.00000 0.00000 0.00001 0.00001 0.30341 D49 -0.25728 0.00000 0.00000 0.00000 0.00000 -0.25728 D50 2.89875 -0.00000 0.00000 0.00000 0.00000 2.89876 D51 2.32185 0.00000 0.00000 0.00001 0.00001 2.32185 D52 -0.80530 0.00000 0.00000 0.00001 0.00001 -0.80530 D53 0.03046 -0.00000 0.00000 -0.00001 -0.00001 0.03046 D54 3.04217 -0.00000 0.00000 -0.00001 -0.00001 3.04216 D55 -2.52106 0.00000 0.00000 -0.00000 -0.00000 -2.52106 D56 0.49065 0.00000 0.00000 -0.00000 -0.00000 0.49064 D57 1.19109 -0.00000 0.00000 -0.00001 -0.00001 1.19109 D58 -2.08039 -0.00000 0.00000 -0.00001 -0.00001 -2.08039 D59 -0.21495 0.00000 0.00000 -0.00000 -0.00000 -0.21495 D60 -2.56676 0.00000 0.00000 -0.00000 -0.00000 -2.56676 D61 2.31333 0.00000 0.00000 0.00000 0.00000 2.31334 D62 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D63 3.13312 -0.00000 0.00000 -0.00000 -0.00000 3.13312 D64 -0.20402 -0.00000 0.00000 -0.00000 -0.00000 -0.20402 D65 -0.02306 -0.00000 0.00000 -0.00000 -0.00000 -0.02306 D66 2.92299 0.00000 0.00000 -0.00000 -0.00000 2.92299 D67 -2.84909 -0.00000 0.00000 -0.00000 -0.00000 -2.84909 D68 0.46852 0.00000 0.00000 -0.00000 -0.00000 0.46852 D69 0.48412 -0.00000 0.00000 -0.00000 -0.00000 0.48412 D70 -2.48146 -0.00000 0.00000 -0.00000 -0.00000 -2.48146 D71 -0.25695 0.00000 0.00000 0.00000 0.00000 -0.25695 D72 2.69625 0.00000 0.00000 0.00000 0.00000 2.69625 D73 2.76717 -0.00000 0.00000 0.00000 0.00000 2.76717 D74 -0.24004 0.00000 0.00000 0.00000 0.00000 -0.24004 D75 -0.09100 0.00000 0.00000 -0.00001 -0.00001 -0.09102 D76 3.02348 -0.00000 0.00000 -0.00001 -0.00001 3.02347 D77 1.24801 0.00000 0.00000 -0.00001 -0.00001 1.24800 D78 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-0.00000 -0.00000 -3.14151 D97 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D98 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 D100 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D101 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D103 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D104 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D105 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 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 0.000083 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-9.083952D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733258 5.276115 7.319210 2 9 0 -1.124133 7.878235 3.771809 3 9 0 3.834218 9.718509 3.961278 4 8 0 3.139187 5.677386 4.877628 5 1 0 3.376299 5.429704 3.957930 6 7 0 5.318371 7.406736 0.969492 7 7 0 4.494918 6.002101 2.518943 8 7 0 4.996978 7.113159 3.110076 9 7 0 2.017022 7.547529 8.471828 10 7 0 -0.448318 9.374276 15.437629 11 6 0 4.707985 6.228379 1.237039 12 6 0 5.478142 7.936540 2.169337 13 6 0 4.934103 7.260042 4.554924 14 6 0 3.530500 6.987247 5.059301 15 6 0 2.380838 8.044481 4.920568 16 6 0 1.044649 7.520193 4.566567 17 6 0 0.090929 8.347704 4.105448 18 6 0 0.283505 9.778228 4.193633 19 6 0 1.558961 10.217515 4.182514 20 6 0 2.589599 9.395830 4.384399 21 6 0 3.039697 7.615089 6.291398 22 6 0 2.290616 6.927855 7.363304 23 6 0 1.090226 5.482062 8.895666 24 6 0 1.333298 6.743648 9.357392 25 6 0 0.942631 7.293550 10.668644 26 6 0 0.246436 6.522522 11.606330 27 6 0 -0.113434 7.052229 12.832479 28 6 0 0.221018 8.374226 13.142800 29 6 0 0.916222 9.154746 12.215233 30 6 0 1.270963 8.614279 10.991192 31 6 0 -0.149418 8.927598 14.412445 32 1 0 4.413039 5.519297 0.476854 33 1 0 5.925044 8.892386 2.399111 34 1 0 0.837735 6.466625 4.694956 35 1 0 -0.579364 10.398460 4.430166 36 1 0 3.646764 8.420260 6.691231 37 1 0 0.580723 4.667191 9.387381 38 1 0 -0.020615 5.496329 11.382920 39 1 0 -0.652554 6.446836 13.551706 40 1 0 1.175262 10.179271 12.456023 41 1 0 1.809408 9.212498 10.267276 42 1 0 5.278832 8.256622 4.810861 43 1 0 5.595457 6.522506 5.016080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245929 0.000000 3 F 5.951857 5.292236 0.000000 4 O 2.845870 4.923665 4.201600 0.000000 5 H 3.744513 5.126777 4.313184 0.981536 0.000000 6 N 7.596809 7.041389 4.061747 4.797189 4.075667 7 N 5.585373 6.055022 4.040859 2.739862 1.910401 8 N 5.634129 6.204131 2.977315 2.938889 2.485856 9 N 2.562883 5.662720 5.325450 4.204160 5.167987 10 N 9.352161 11.780757 12.254193 11.749502 12.726776 11 C 6.837296 6.569679 4.512865 4.002325 3.132813 12 C 6.900957 6.794215 3.014789 4.231941 3.728409 13 C 4.671472 6.139842 2.757938 2.414676 2.476549 14 C 3.356373 4.910917 2.959340 1.379081 1.913828 15 C 3.719771 3.692168 2.415558 2.485976 2.958830 16 C 3.617611 2.337403 3.602869 2.807096 3.190169 17 C 4.739216 1.344653 3.988998 4.125378 4.396607 18 C 5.669218 2.401948 3.558809 5.043776 5.341404 19 C 5.855483 3.583281 2.339818 4.857270 5.126041 20 C 5.130154 4.058346 1.353599 3.791061 4.065825 21 C 2.869491 4.873916 3.238070 2.400695 3.214698 22 C 1.743800 5.046046 4.663072 2.909009 3.875531 23 C 1.714968 6.074450 7.058694 4.514534 5.441517 24 C 2.543188 6.206851 6.649996 4.946356 5.920683 25 C 3.989215 7.223552 7.696132 6.400992 7.377692 26 C 4.705695 8.068218 9.029581 7.372767 8.335965 27 C 6.079554 9.154209 10.069320 8.703412 9.673078 28 C 6.767523 9.480028 9.958045 9.170700 10.148293 29 C 6.299393 8.779746 8.772702 8.418672 9.386744 30 C 4.984025 7.641842 7.563682 7.035003 8.002545 31 C 8.197058 10.736590 11.212572 10.596770 11.574231 32 H 7.352429 6.861603 5.487224 4.584158 3.633284 33 H 7.406475 7.252841 2.737590 4.923441 4.573422 34 H 3.017613 2.587232 4.482404 2.439867 2.839493 35 H 6.319273 2.661154 4.490200 6.026307 6.368580 36 H 3.733833 5.619455 3.028734 3.327183 4.060481 37 H 2.444679 6.689693 8.095903 5.282433 6.154316 38 H 4.431512 8.051102 9.368420 7.234359 8.165410 39 H 6.775448 9.895337 11.082025 9.497841 10.454987 40 H 7.123141 9.273486 8.913082 9.030838 9.981008 41 H 4.918536 7.251001 6.642403 6.581309 7.521471 42 H 5.267478 6.497751 2.223918 3.351864 3.512632 43 H 4.666313 6.967001 3.798552 2.601280 2.690457 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197791 6.630623 6.149569 0.000000 10 N 15.698819 14.237261 13.665009 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431814 12 C 1.321305 2.197955 1.339576 7.200838 14.602657 13 C 3.608948 2.433212 1.453655 4.892254 12.323705 14 C 4.483191 2.890335 2.442518 3.774900 11.368315 15 C 4.964557 3.795847 3.315031 3.604271 10.971830 16 C 5.587175 4.289723 4.231779 4.024589 11.128637 17 C 6.168127 5.235836 5.155986 4.838945 11.391355 18 C 6.431869 5.899129 5.522094 5.126797 11.275025 19 C 5.688335 5.399725 4.754694 5.073151 11.463762 20 C 4.802529 4.315966 3.553865 4.522293 11.463128 21 C 5.792966 4.353254 3.768779 2.409295 9.945578 22 C 7.090660 5.402204 5.044669 1.299105 8.870257 23 C 9.187264 7.247411 7.169117 2.303202 7.766191 24 C 9.310068 7.570345 7.251762 1.377653 6.860294 25 C 10.641121 8.983552 8.579173 2.458622 5.385850 26 C 11.817305 10.044951 9.752068 3.743089 4.826389 27 C 13.052227 11.344986 10.983858 4.878467 3.505832 28 C 13.232857 11.694424 11.182828 5.072183 2.591206 29 C 12.202506 10.805752 10.184524 4.219951 3.506280 30 C 10.875392 9.433789 8.845820 2.835799 4.827455 31 C 14.591872 13.098999 12.550742 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589193 16.196248 33 H 2.149191 3.226975 2.128950 7.345691 14.520844 34 H 5.902456 4.280865 4.497683 4.101687 11.203276 35 H 7.463910 6.980622 6.605409 5.586059 11.055785 36 H 6.046470 4.896411 4.044287 2.566758 9.704603 37 H 10.040482 8.017378 8.055472 3.346273 7.734409 38 H 11.857230 9.960719 9.809705 4.102906 5.626906 39 H 13.960139 12.182616 11.890704 5.843229 3.488312 40 H 12.521689 11.278937 10.552406 4.848549 3.489127 41 H 10.100613 8.806547 8.111309 2.457409 5.644116 42 H 3.934461 3.309119 2.068723 4.954280 12.123432 43 H 4.151326 2.778074 2.083242 5.079180 12.380165 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070877 3.611975 1.516218 0.000000 15 C 4.720405 4.144178 2.695961 1.568029 0.000000 16 C 5.116109 5.057264 3.898162 2.589647 1.478376 17 C 5.834082 5.739307 4.984112 3.819860 2.449499 18 C 6.396788 5.871443 5.300929 4.368287 2.816579 19 C 5.874128 4.961422 4.502990 3.884631 2.437680 20 C 4.942284 3.921697 3.176061 2.672463 1.468741 21 C 5.500245 4.800076 2.594258 1.467357 1.580395 22 C 6.622995 6.176978 3.871094 2.617111 2.687370 23 C 8.502925 8.397724 6.064540 4.789385 4.902354 24 C 8.808754 8.382771 6.024629 4.833282 4.740772 25 C 10.211153 9.655180 7.301406 6.185112 5.972664 26 C 11.292216 10.882418 8.499440 7.339253 7.181326 27 C 12.584873 12.072710 9.697356 8.585148 8.354896 28 C 12.902894 12.175624 9.859320 8.844170 8.507565 29 C 11.977555 11.100232 8.855145 7.920849 7.522627 30 C 10.613630 9.797184 7.528485 6.552867 6.197497 31 C 14.299351 13.510933 11.215776 10.236603 9.862952 32 H 1.080589 3.137197 4.464567 4.892093 5.500272 33 H 3.150964 1.079889 2.879938 4.054629 4.431488 34 H 5.195458 5.483865 4.174848 2.766727 2.218490 35 H 7.452630 6.918509 6.345356 5.378026 3.813726 36 H 5.973168 4.902596 2.750846 2.174911 2.208852 37 H 9.268207 9.315230 7.001959 5.728535 5.882085 38 H 11.217595 11.003684 8.618667 7.404147 7.349969 39 H 13.432577 13.013953 10.621400 9.482137 9.287114 40 H 12.407871 11.373677 9.223781 8.393310 7.924255 41 H 9.942429 8.981330 6.797556 5.919198 5.502553 42 H 4.148715 2.668300 1.085132 2.174787 2.907818 43 H 3.892976 3.180754 1.092709 2.117049 3.557992 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743038 4.083673 3.662321 2.647692 22 C 3.118499 4.179500 4.711681 4.634071 3.879970 23 C 4.785097 5.670687 6.420043 6.697614 6.157697 24 C 4.861928 5.630221 6.080719 6.236829 5.774341 25 C 6.107136 6.701655 6.966623 7.141380 6.828163 26 C 7.154771 7.721315 8.096239 8.395758 8.118042 27 C 8.359751 8.825026 9.067430 9.361508 9.174361 28 C 8.657917 9.038328 9.058848 9.245244 9.130359 29 C 7.822426 8.191522 8.070634 8.128171 8.011259 30 C 6.521047 6.991210 6.966826 7.000815 6.782281 31 C 10.017379 10.326094 10.263289 10.451504 10.405919 32 H 5.663514 6.312465 7.000428 6.629550 5.798392 33 H 5.513533 6.102882 5.985983 4.898895 3.914079 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477832 4.397215 4.403814 3.725950 2.718603 37 H 5.620951 6.456384 7.292877 7.671616 7.171153 38 H 7.189817 7.816929 8.373350 8.753885 8.426067 39 H 9.206808 9.664257 9.977370 10.338791 10.161085 40 H 8.326540 8.617570 8.320045 8.282490 8.231964 41 H 5.995568 6.455166 6.287891 6.172286 5.937218 42 H 4.304685 5.236434 5.258283 4.251748 2.951548 43 H 4.680523 5.870300 6.284343 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615456 2.219634 1.365237 0.000000 25 C 4.864293 3.588323 2.539039 1.474582 0.000000 26 C 6.102828 4.727181 3.023613 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269106 2.794645 29 C 6.478542 5.512641 4.953625 3.762260 2.420059 30 C 5.120045 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331456 7.342473 9.050904 9.478808 10.911658 33 H 5.010650 6.458457 8.786979 8.609232 9.786005 34 H 2.952327 3.073058 4.321931 4.696875 6.031563 35 H 4.930410 5.374494 6.848298 6.426000 7.132709 36 H 1.084756 2.125580 4.475313 3.907885 4.939800 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852665 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457907 3.726151 4.039144 2.673909 2.143539 42 H 2.759942 4.148496 6.475201 6.207034 7.351446 43 H 3.058117 4.073787 6.035794 6.087848 7.361710 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717609 32 H 11.926118 13.247653 13.643675 12.776297 11.401880 33 H 11.074102 12.194448 12.175027 11.023311 9.775565 34 H 6.936848 8.213826 8.682475 7.986659 6.666536 35 H 8.197693 9.056115 8.980431 8.024392 7.046565 36 H 6.270713 7.329770 7.304835 6.205637 4.916476 37 H 2.911656 4.247230 5.289109 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631947 9.740300 9.747642 8.640817 7.374783 43 H 8.487840 9.693716 9.917512 8.980631 7.666728 31 32 33 34 35 31 C 0.000000 32 H 15.054342 0.000000 33 H 13.461817 4.166409 0.000000 34 H 10.072758 5.610045 6.085716 0.000000 35 H 10.099217 8.022405 6.978593 4.187792 0.000000 36 H 8.618906 6.900815 4.882188 3.961369 5.185156 37 H 6.628382 9.737054 9.759609 5.032184 7.665978 38 H 4.579107 11.772853 11.295702 6.812276 8.525484 39 H 2.673611 14.052485 13.176718 8.981280 9.940985 40 H 2.673770 13.255151 11.196338 8.609984 8.218341 41 H 4.593538 10.782903 8.885322 6.287664 6.417523 42 H 11.050181 5.198669 2.576495 4.789662 6.249068 43 H 11.272964 4.796782 3.545911 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634077 2.243045 0.000000 39 H 8.333347 4.693583 2.450806 0.000000 40 H 6.514236 6.336645 4.950920 4.297965 0.000000 41 H 4.097758 4.789958 4.289936 4.949507 2.475359 42 H 2.495238 7.476682 8.882303 10.717231 8.887315 43 H 3.194527 6.906376 8.551605 10.578293 9.394828 41 42 43 41 H 0.000000 42 H 6.536288 0.000000 43 H 7.010369 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202183 0.0637650 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4146246839 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000017 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2126. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1155 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2126. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3276 2662. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001021 -0.000000029 -0.000000476 2 9 0.000000725 0.000001935 -0.000000423 3 9 0.000001356 -0.000000098 0.000000649 4 8 -0.000000459 0.000000054 -0.000000294 5 1 -0.000000366 0.000000032 -0.000000182 6 7 0.000000896 -0.000000024 0.000000202 7 7 0.000000254 0.000000056 0.000000065 8 7 0.000000398 -0.000000464 0.000000350 9 7 -0.000000405 -0.000000221 0.000000016 10 7 -0.000000581 -0.000000718 -0.000000357 11 6 0.000000257 -0.000000154 0.000000350 12 6 0.000000808 -0.000000491 0.000000856 13 6 0.000000187 -0.000000644 0.000000269 14 6 -0.000000033 -0.000000264 0.000000077 15 6 0.000000762 0.000000266 0.000000101 16 6 0.000000167 0.000000950 -0.000000229 17 6 0.000000624 0.000001423 -0.000000256 18 6 0.000001419 0.000001261 0.000000173 19 6 0.000001349 0.000000732 0.000000410 20 6 0.000001087 0.000000430 0.000000372 21 6 0.000000241 -0.000000265 0.000000201 22 6 -0.000000364 -0.000000121 -0.000000068 23 6 -0.000001063 0.000000130 -0.000000610 24 6 -0.000000752 -0.000000135 -0.000000299 25 6 -0.000000711 -0.000000209 -0.000000259 26 6 -0.000001162 -0.000000072 -0.000000612 27 6 -0.000001193 -0.000000159 -0.000000435 28 6 -0.000000687 -0.000000497 -0.000000223 29 6 -0.000000195 -0.000000471 0.000000131 30 6 -0.000000232 -0.000000559 0.000000039 31 6 -0.000000744 -0.000000306 0.000000239 32 1 0.000000220 0.000000328 -0.000000087 33 1 0.000001237 -0.000000596 0.000000849 34 1 -0.000000088 0.000000855 -0.000000436 35 1 0.000001571 0.000001559 0.000000115 36 1 0.000000391 -0.000000525 0.000000423 37 1 -0.000001550 0.000000162 -0.000000821 38 1 -0.000001592 0.000000025 -0.000000755 39 1 -0.000001554 -0.000000118 -0.000000670 40 1 0.000000170 -0.000000677 0.000000362 41 1 0.000000150 -0.000000493 0.000000255 42 1 0.000000600 -0.000000863 0.000000639 43 1 -0.000000114 -0.000001026 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001935 RMS 0.000000658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000064 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 108 197 DE= 2.64D-11 DEPred=-9.08D-12 R=-2.90D+00 Trust test=-2.90D+00 RLast= 7.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00270 0.00327 0.00424 0.00762 0.01017 Eigenvalues --- 0.01220 0.01539 0.01576 0.01680 0.01832 Eigenvalues --- 0.01875 0.01975 0.02034 0.02075 0.02115 Eigenvalues --- 0.02136 0.02170 0.02180 0.02191 0.02219 Eigenvalues --- 0.02228 0.02235 0.02287 0.02346 0.02450 Eigenvalues --- 0.02514 0.02563 0.02592 0.02658 0.02855 Eigenvalues --- 0.03652 0.03973 0.04508 0.05464 0.05655 Eigenvalues --- 0.05860 0.05973 0.06614 0.06732 0.07572 Eigenvalues --- 0.07782 0.08705 0.09194 0.10501 0.12671 Eigenvalues --- 0.13328 0.14679 0.15707 0.15895 0.15960 Eigenvalues --- 0.15998 0.16007 0.16023 0.16056 0.16126 Eigenvalues --- 0.16758 0.17832 0.20082 0.20695 0.21527 Eigenvalues --- 0.22028 0.22531 0.22913 0.23255 0.24012 Eigenvalues --- 0.24147 0.24355 0.24550 0.24680 0.24997 Eigenvalues --- 0.25253 0.25903 0.26305 0.27675 0.28544 Eigenvalues --- 0.29544 0.29822 0.31067 0.31966 0.32470 Eigenvalues --- 0.33171 0.33962 0.34492 0.35055 0.35164 Eigenvalues --- 0.35348 0.35391 0.35430 0.35480 0.35546 Eigenvalues --- 0.35616 0.35740 0.35877 0.36007 0.36052 Eigenvalues --- 0.36125 0.36220 0.36743 0.40983 0.42451 Eigenvalues --- 0.42758 0.44142 0.44597 0.46055 0.46709 Eigenvalues --- 0.46913 0.48179 0.48410 0.49389 0.50023 Eigenvalues --- 0.51280 0.51688 0.52482 0.52834 0.53944 Eigenvalues --- 0.55184 0.56587 0.57233 0.59472 0.60720 Eigenvalues --- 0.65000 0.67695 1.41270 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-7.50176036D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70438797D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002492 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 -0.00000 0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 -0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 -0.00000 0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96315 0.00000 0.00000 -0.00000 -0.00000 2.96314 R22 2.77290 0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98651 0.00000 0.00000 0.00000 0.00000 2.98652 R26 2.54025 -0.00000 0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 -0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 -0.00000 0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 -0.00000 0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 0.00000 0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 0.00000 0.00000 0.00000 0.00000 2.70926 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 -0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79617 0.00000 0.00000 0.00000 0.00000 1.79617 A5 1.90787 0.00000 0.00000 -0.00000 -0.00000 1.90787 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99788 -0.00000 0.00000 0.00000 0.00000 1.99788 A10 2.15941 -0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 -0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 -0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88966 0.00000 0.00000 0.00000 0.00000 1.88966 A17 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A18 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A19 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A20 1.90505 -0.00000 0.00000 -0.00000 -0.00000 1.90505 A21 1.97114 0.00000 0.00000 0.00000 0.00000 1.97115 A22 2.00502 -0.00000 0.00000 0.00000 0.00000 2.00502 A23 2.00656 -0.00000 0.00000 0.00000 0.00000 2.00656 A24 2.12703 -0.00000 0.00000 -0.00000 -0.00000 2.12703 A25 2.10828 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.18930 A45 2.02629 -0.00000 0.00000 0.00000 0.00000 2.02629 A46 2.14644 -0.00000 0.00000 -0.00000 -0.00000 2.14644 A47 1.92981 0.00000 0.00000 0.00000 0.00000 1.92981 A48 1.94080 0.00000 0.00000 0.00000 0.00000 1.94080 A49 1.98896 -0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19489 0.00000 0.00000 -0.00000 -0.00000 2.19489 A51 2.09906 -0.00000 0.00000 0.00000 0.00000 2.09906 A52 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A53 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A54 2.24915 -0.00000 0.00000 -0.00000 -0.00000 2.24915 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07772 -0.00000 0.00000 -0.00000 -0.00000 2.07772 A57 2.21202 0.00000 0.00000 0.00000 0.00000 2.21202 A58 2.12018 0.00000 0.00000 0.00000 0.00000 2.12018 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07434 -0.00000 0.00000 -0.00000 -0.00000 2.07434 A61 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A62 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 0.00000 0.00000 -0.00000 -0.00000 2.09876 A66 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A67 2.09400 -0.00000 0.00000 -0.00000 -0.00000 2.09400 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09528 -0.00000 0.00000 -0.00000 -0.00000 2.09528 A70 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A71 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A72 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 0.00000 -0.00000 -0.00000 2.07645 A75 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A76 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A77 3.14184 -0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00920 0.00000 0.00000 -0.00000 -0.00000 0.00920 D2 3.12517 0.00000 0.00000 -0.00000 -0.00000 3.12517 D3 -0.00783 -0.00000 0.00000 0.00000 0.00000 -0.00783 D4 3.14006 -0.00000 0.00000 0.00000 0.00000 3.14006 D5 -0.81325 0.00000 0.00000 0.00002 0.00002 -0.81323 D6 1.73350 0.00000 0.00000 0.00002 0.00002 1.73351 D7 2.95448 0.00000 0.00000 0.00002 0.00002 2.95450 D8 -0.00820 0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D10 0.00769 -0.00000 0.00000 0.00000 0.00000 0.00769 D11 -3.13188 0.00000 0.00000 0.00000 0.00000 -3.13188 D12 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 D13 3.12650 0.00000 0.00000 -0.00000 -0.00000 3.12649 D14 0.00525 -0.00000 0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00505 0.00000 0.00000 -0.00000 -0.00000 -0.00506 D17 3.13461 -0.00000 0.00000 -0.00000 -0.00000 3.13461 D18 -3.12953 0.00000 0.00000 0.00000 0.00000 -3.12953 D19 0.01013 -0.00000 0.00000 0.00000 0.00000 0.01014 D20 -0.87098 -0.00000 0.00000 -0.00002 -0.00002 -0.87100 D21 -3.02767 -0.00000 0.00000 -0.00002 -0.00002 -3.02769 D22 1.18542 -0.00000 0.00000 -0.00002 -0.00002 1.18540 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2.45032 0.00000 0.00000 0.00001 0.00001 2.45033 D42 -0.07523 0.00000 0.00000 0.00000 0.00000 -0.07522 D43 0.10053 -0.00000 0.00000 -0.00000 -0.00000 0.10052 D44 2.67384 -0.00000 0.00000 -0.00000 -0.00000 2.67384 D45 -2.36174 -0.00000 0.00000 -0.00000 -0.00000 -2.36174 D46 0.21157 -0.00000 0.00000 -0.00000 -0.00000 0.21157 D47 -2.85263 -0.00000 0.00000 -0.00001 -0.00001 -2.85264 D48 0.30341 -0.00000 0.00000 -0.00001 -0.00001 0.30340 D49 -0.25728 -0.00000 0.00000 -0.00000 -0.00000 -0.25728 D50 2.89876 0.00000 0.00000 -0.00000 -0.00000 2.89875 D51 2.32185 -0.00000 0.00000 -0.00001 -0.00001 2.32185 D52 -0.80530 -0.00000 0.00000 -0.00001 -0.00001 -0.80530 D53 0.03046 0.00000 0.00000 0.00001 0.00001 0.03047 D54 3.04216 0.00000 0.00000 0.00001 0.00001 3.04217 D55 -2.52106 -0.00000 0.00000 0.00000 0.00000 -2.52106 D56 0.49064 0.00000 0.00000 0.00000 0.00000 0.49065 D57 1.19109 0.00000 0.00000 0.00001 0.00001 1.19110 D58 -2.08039 0.00000 0.00000 0.00001 0.00001 -2.08039 D59 -0.21495 -0.00000 0.00000 0.00000 0.00000 -0.21495 D60 -2.56676 0.00000 0.00000 0.00000 0.00000 -2.56675 D61 2.31334 -0.00000 0.00000 -0.00000 -0.00000 2.31333 D62 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D63 3.13312 0.00000 0.00000 0.00000 0.00000 3.13312 D64 -0.20402 0.00000 0.00000 0.00000 0.00000 -0.20402 D65 -0.02306 0.00000 0.00000 0.00000 0.00000 -0.02306 D66 2.92299 -0.00000 0.00000 0.00000 0.00000 2.92299 D67 -2.84909 0.00000 0.00000 0.00000 0.00000 -2.84909 D68 0.46852 -0.00000 0.00000 0.00000 0.00000 0.46852 D69 0.48412 0.00000 0.00000 0.00000 0.00000 0.48412 D70 -2.48146 0.00000 0.00000 0.00000 0.00000 -2.48146 D71 -0.25695 -0.00000 0.00000 -0.00000 -0.00000 -0.25695 D72 2.69625 -0.00000 0.00000 -0.00000 -0.00000 2.69625 D73 2.76717 0.00000 0.00000 -0.00000 -0.00000 2.76717 D74 -0.24004 -0.00000 0.00000 -0.00000 -0.00000 -0.24004 D75 -0.09102 -0.00000 0.00000 0.00002 0.00002 -0.09099 D76 3.02347 0.00000 0.00000 0.00002 0.00002 3.02349 D77 1.24800 -0.00000 0.00000 0.00002 0.00002 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-3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14150 D97 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D98 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D100 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00024 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D103 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D104 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 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 0.000116 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.523336D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733296 5.276104 7.319220 2 9 0 -1.124142 7.878240 3.771852 3 9 0 3.834211 9.718513 3.961267 4 8 0 3.139192 5.677387 4.877622 5 1 0 3.376313 5.429700 3.957928 6 7 0 5.318351 7.406732 0.969479 7 7 0 4.494937 6.002087 2.518942 8 7 0 4.996978 7.113158 3.110067 9 7 0 2.017025 7.547529 8.471823 10 7 0 -0.448343 9.374283 15.437613 11 6 0 4.707991 6.228364 1.237036 12 6 0 5.478118 7.936545 2.169321 13 6 0 4.934105 7.260047 4.554914 14 6 0 3.530504 6.987247 5.059296 15 6 0 2.380842 8.044482 4.920572 16 6 0 1.044649 7.520194 4.566583 17 6 0 0.090924 8.347708 4.105480 18 6 0 0.283501 9.778232 4.193671 19 6 0 1.558956 10.217518 4.182538 20 6 0 2.589598 9.395832 4.384405 21 6 0 3.039710 7.615087 6.291398 22 6 0 2.290632 6.927852 7.363305 23 6 0 1.090257 5.482053 8.895673 24 6 0 1.333308 6.743645 9.357391 25 6 0 0.942631 7.293550 10.668638 26 6 0 0.246405 6.522533 11.606310 27 6 0 -0.113471 7.052242 12.832456 28 6 0 0.221004 8.374231 13.142789 29 6 0 0.916238 9.154740 12.215234 30 6 0 1.270986 8.614271 10.991197 31 6 0 -0.149438 8.927605 14.412430 32 1 0 4.413055 5.519272 0.476855 33 1 0 5.925001 8.892402 2.399087 34 1 0 0.837739 6.466626 4.694967 35 1 0 -0.579365 10.398462 4.430220 36 1 0 3.646779 8.420257 6.691229 37 1 0 0.580766 4.667176 9.387392 38 1 0 -0.020667 5.496348 11.382890 39 1 0 -0.652615 6.446858 13.551673 40 1 0 1.175295 10.179258 12.456032 41 1 0 1.809453 9.212482 10.267291 42 1 0 5.278830 8.256628 4.810846 43 1 0 5.595464 6.522515 5.016070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245940 0.000000 3 F 5.951865 5.292234 0.000000 4 O 2.845870 4.923668 4.201602 0.000000 5 H 3.744514 5.126800 4.313189 0.981536 0.000000 6 N 7.596803 7.041401 4.061749 4.797181 4.075658 7 N 5.585373 6.055063 4.040877 2.739862 1.910399 8 N 5.634125 6.204145 2.977322 2.938887 2.485850 9 N 2.562883 5.662687 5.325453 4.204162 5.167990 10 N 9.352161 11.780697 12.254194 11.749505 12.726779 11 C 6.837293 6.569716 4.512878 4.002321 3.132807 12 C 6.900950 6.794214 3.014783 4.231933 3.728400 13 C 4.671467 6.139846 2.757941 2.414677 2.476545 14 C 3.356371 4.910918 2.959344 1.379081 1.913829 15 C 3.719778 3.692169 2.415559 2.485976 2.958839 16 C 3.617622 2.337403 3.602869 2.807097 3.190185 17 C 4.739226 1.344653 3.988998 4.125380 4.396627 18 C 5.669226 2.401948 3.558809 5.043777 5.341422 19 C 5.855489 3.583281 2.339818 4.857271 5.126055 20 C 5.130162 4.058346 1.353599 3.791062 4.065834 21 C 2.869491 4.873913 3.238077 2.400696 3.214701 22 C 1.743800 5.046034 4.663077 2.909010 3.875533 23 C 1.714968 6.074440 7.058699 4.514535 5.441518 24 C 2.543188 6.206819 6.650000 4.946357 5.920686 25 C 3.989215 7.223508 7.696135 6.400994 7.377694 26 C 4.705695 8.068152 9.029580 7.372770 8.335968 27 C 6.079555 9.154140 10.069319 8.703415 9.673081 28 C 6.767523 9.479972 9.958047 9.170702 10.148296 29 C 6.299394 8.779710 8.772706 8.418674 9.386747 30 C 4.984025 7.641813 7.563688 7.035004 8.002548 31 C 8.197059 10.736532 11.212573 10.596772 11.574234 32 H 7.352429 6.861654 5.487241 4.584155 3.633280 33 H 7.406464 7.252822 2.737566 4.923432 4.573412 34 H 3.017627 2.587233 4.482402 2.439867 2.839507 35 H 6.319278 2.661155 4.490200 6.026308 6.368598 36 H 3.733830 5.619451 3.028744 3.327183 4.060482 37 H 2.444679 6.689689 8.095909 5.282433 6.154317 38 H 4.431512 8.051022 9.368417 7.234362 8.165414 39 H 6.775449 9.895256 11.082022 9.497845 10.454990 40 H 7.123141 9.273461 8.913089 9.030839 9.981011 41 H 4.918536 7.250994 6.642412 6.581309 7.521473 42 H 5.267474 6.497749 2.223919 3.351864 3.512629 43 H 4.666304 6.967006 3.798555 2.601284 2.690453 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197790 6.630629 6.149572 0.000000 10 N 15.698819 14.237267 13.665014 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830942 15.431817 12 C 1.321305 2.197955 1.339576 7.200836 14.602658 13 C 3.608948 2.433211 1.453655 4.892258 12.323712 14 C 4.483188 2.890341 2.442518 3.774901 11.368316 15 C 4.964556 3.795866 3.315035 3.604263 10.971819 16 C 5.587178 4.289751 4.231786 4.024570 11.128610 17 C 6.168139 5.235874 5.155999 4.838916 11.391308 18 C 6.431885 5.899168 5.522108 5.126766 11.274972 19 C 5.688349 5.399759 4.754707 5.073129 11.463726 20 C 4.802534 4.315991 3.553874 4.522284 11.463112 21 C 5.792965 4.353261 3.768779 2.409295 9.945578 22 C 7.090658 5.402209 5.044669 1.299105 8.870257 23 C 9.187259 7.247412 7.169115 2.303202 7.766191 24 C 9.310065 7.570349 7.251763 1.377653 6.860294 25 C 10.641119 8.983557 8.579176 2.458622 5.385850 26 C 11.817302 10.044957 9.752073 3.743089 4.826389 27 C 13.052225 11.344991 10.983863 4.878467 3.505831 28 C 13.232856 11.694430 11.182832 5.072183 2.591206 29 C 12.202506 10.805758 10.184526 4.219951 3.506280 30 C 10.875392 9.433794 8.845822 2.835799 4.827455 31 C 14.591872 13.099005 12.550746 6.472170 1.157525 32 H 2.150521 2.099984 3.132929 8.589197 16.196252 33 H 2.149191 3.226975 2.128950 7.345685 14.520843 34 H 5.902452 4.280885 4.497686 4.101672 11.203255 35 H 7.463929 6.980661 6.605424 5.586019 11.055714 36 H 6.046471 4.896417 4.044288 2.566762 9.704608 37 H 10.040475 8.017377 8.055468 3.346272 7.734409 38 H 11.857226 9.960724 9.809711 4.102906 5.626905 39 H 13.960136 12.182622 11.890711 5.843229 3.488311 40 H 12.521691 11.278943 10.552408 4.848549 3.489127 41 H 10.100614 8.806553 8.111309 2.457408 5.644117 42 H 3.934462 3.309119 2.068723 4.954286 12.123441 43 H 4.151329 2.778067 2.083241 5.079184 12.380175 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070879 3.611969 1.516218 0.000000 15 C 4.720417 4.144170 2.695959 1.568028 0.000000 16 C 5.116129 5.057257 3.898163 2.589647 1.478377 17 C 5.834115 5.739305 4.984115 3.819861 2.449500 18 C 6.396825 5.871444 5.300931 4.368287 2.816579 19 C 5.874160 4.961422 4.502992 3.884631 2.437679 20 C 4.942305 3.921692 3.176062 2.672464 1.468741 21 C 5.500249 4.800072 2.594256 1.467357 1.580396 22 C 6.622997 6.176974 3.871094 2.617111 2.687369 23 C 8.502923 8.397718 6.064538 4.789385 4.902355 24 C 8.808755 8.382768 6.024632 4.833283 4.740766 25 C 10.211154 9.655178 7.301411 6.185113 5.972656 26 C 11.292216 10.882418 8.499450 7.339255 7.181313 27 C 12.584874 12.072710 9.697366 8.585150 8.354882 28 C 12.902897 12.175624 9.859327 8.844171 8.507555 29 C 11.977559 11.100231 8.855147 7.920850 7.522622 30 C 10.613633 9.797182 7.528486 6.552867 6.197494 31 C 14.299354 13.510933 11.215783 10.236605 9.862941 32 H 1.080589 3.137197 4.464567 4.892097 5.500290 33 H 3.150964 1.079889 2.879939 4.054619 4.431468 34 H 5.195470 5.483855 4.174847 2.766725 2.218490 35 H 7.452669 6.918511 6.345357 5.378024 3.813724 36 H 5.973172 4.902595 2.750843 2.174911 2.208852 37 H 9.268204 9.315223 7.001956 5.728534 5.882088 38 H 11.217594 11.003683 8.618680 7.404150 7.349952 39 H 13.432577 13.013954 10.621412 9.482140 9.287097 40 H 12.407876 11.373675 9.223780 8.393310 7.924253 41 H 9.942434 8.981327 6.797551 5.919197 5.502556 42 H 4.148715 2.668300 1.085132 2.174787 2.907813 43 H 3.892972 3.180759 1.092709 2.117050 3.557990 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411875 1.446119 0.000000 19 C 2.772645 2.378497 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638988 3.743035 4.083668 3.662318 2.647693 22 C 3.118493 4.179490 4.711669 4.634063 3.879969 23 C 4.785094 5.670679 6.420034 6.697609 6.157697 24 C 4.861913 5.630196 6.080692 6.236811 5.774335 25 C 6.107115 6.701619 6.966584 7.141354 6.828153 26 C 7.154739 7.721262 8.096182 8.395720 8.118024 27 C 8.359718 8.824972 9.067371 9.361468 9.174343 28 C 8.657891 9.038284 9.058799 9.245211 9.130344 29 C 7.822410 8.191493 8.070599 8.128149 8.011251 30 C 6.521035 6.991187 6.966799 7.000798 6.782276 31 C 10.017353 10.326049 10.263237 10.451469 10.405904 32 H 5.663543 6.312510 7.000477 6.629591 5.798419 33 H 5.513512 6.102862 5.985963 4.898875 3.914057 34 H 1.081343 2.108008 3.394880 3.853821 3.427202 35 H 3.307634 2.181819 1.088659 2.160209 3.324107 36 H 3.477831 4.397211 4.403809 3.725947 2.718605 37 H 5.620953 6.456381 7.292873 7.671615 7.171156 38 H 7.189777 7.816867 8.373286 8.753841 8.426046 39 H 9.206770 9.664194 9.977302 10.338744 10.161063 40 H 8.326530 8.617550 8.320020 8.282474 8.231961 41 H 5.995568 6.455160 6.287882 6.172283 5.937221 42 H 4.304682 5.236431 5.258279 4.251743 2.951543 43 H 4.680525 5.870304 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365237 0.000000 25 C 4.864294 3.588323 2.539040 1.474582 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975516 4.405987 3.776835 2.419854 28 C 7.447346 6.306965 5.211362 4.269107 2.794645 29 C 6.478542 5.512641 4.953626 3.762260 2.420059 30 C 5.120045 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331463 7.342477 9.050904 9.478810 10.911661 33 H 5.010641 6.458448 8.786971 8.609226 9.786000 34 H 2.952326 3.073054 4.321930 4.696863 6.031547 35 H 4.930402 5.374478 6.848283 6.425964 7.132658 36 H 1.084756 2.125581 4.475312 3.907888 4.939804 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.307000 4.852666 2.724079 2.737087 2.160564 39 H 8.228585 6.869494 5.064266 4.650159 3.401998 40 H 6.932080 6.144224 5.894670 4.629253 3.402385 41 H 4.457906 3.726151 4.039144 2.673908 2.143539 42 H 2.759940 4.148496 6.475201 6.207038 7.351453 43 H 3.058113 4.073785 6.035791 6.087851 7.361717 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716904 2.452468 1.433680 2.452534 3.717610 32 H 11.926117 13.247653 13.643679 12.776303 11.401886 33 H 11.074099 12.194446 12.175024 11.023306 9.775559 34 H 6.936820 8.213798 8.682455 7.986648 6.666528 35 H 8.197621 9.056038 8.980365 8.024345 7.046527 36 H 6.270719 7.329776 7.304839 6.205639 4.916478 37 H 2.911656 4.247231 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631959 9.740312 9.747651 8.640821 7.374785 43 H 8.487856 9.693732 9.917522 8.980631 7.666727 31 32 33 34 35 31 C 0.000000 32 H 15.054346 0.000000 33 H 13.461815 4.166409 0.000000 34 H 10.072737 5.610065 6.085695 0.000000 35 H 10.099147 8.022459 6.978574 4.187793 0.000000 36 H 8.618910 6.900821 4.882181 3.961369 5.185147 37 H 6.628383 9.737052 9.759600 5.032188 7.665970 38 H 4.579107 11.772851 11.295701 6.812240 8.525402 39 H 2.673611 14.052484 13.176718 8.981247 9.940897 40 H 2.673770 13.255160 11.196332 8.609979 8.218306 41 H 4.593538 10.782911 8.885314 6.287667 6.417507 42 H 11.050191 5.198670 2.576495 4.789659 6.249062 43 H 11.272974 4.796776 3.545921 4.768876 7.314006 36 37 38 39 40 36 H 0.000000 37 H 5.545750 0.000000 38 H 6.634085 2.243046 0.000000 39 H 8.333354 4.693584 2.450806 0.000000 40 H 6.514237 6.336645 4.950920 4.297964 0.000000 41 H 4.097756 4.789958 4.289936 4.949507 2.475359 42 H 2.495236 7.476680 8.882318 10.717246 8.887316 43 H 3.194519 6.906370 8.551628 10.578315 9.394824 41 42 43 41 H 0.000000 42 H 6.536285 0.000000 43 H 7.010358 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202185 0.0637651 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4147607999 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000027 -0.000018 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1384. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1945 1828. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1463. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2487 837. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000973 0.000000167 -0.000000537 2 9 0.000000572 0.000001922 -0.000000498 3 9 0.000001340 -0.000000112 0.000000675 4 8 -0.000000439 -0.000000068 -0.000000138 5 1 -0.000000423 0.000000123 -0.000000241 6 7 0.000000883 -0.000000189 0.000000657 7 7 -0.000000056 -0.000000172 0.000000086 8 7 0.000000402 -0.000000402 0.000000317 9 7 -0.000000179 -0.000000260 -0.000000010 10 7 -0.000000697 -0.000000475 0.000000115 11 6 0.000000411 0.000000168 0.000000016 12 6 0.000000975 -0.000000371 0.000000476 13 6 0.000000325 -0.000000684 0.000000424 14 6 0.000000172 -0.000000122 0.000000127 15 6 0.000000291 0.000000227 0.000000168 16 6 0.000000478 0.000000850 -0.000000184 17 6 0.000000804 0.000001340 -0.000000144 18 6 0.000001249 0.000001286 0.000000086 19 6 0.000001567 0.000000778 0.000000403 20 6 0.000001163 0.000000272 0.000000438 21 6 -0.000000007 -0.000000193 0.000000059 22 6 -0.000000334 -0.000000155 -0.000000121 23 6 -0.000001254 0.000000017 -0.000000526 24 6 -0.000000694 -0.000000129 -0.000000328 25 6 -0.000000734 -0.000000253 -0.000000236 26 6 -0.000001180 -0.000000142 -0.000000455 27 6 -0.000001165 -0.000000334 -0.000000517 28 6 -0.000000654 -0.000000364 -0.000000194 29 6 -0.000000200 -0.000000505 0.000000026 30 6 -0.000000252 -0.000000339 0.000000061 31 6 -0.000000638 -0.000000602 -0.000000260 32 1 0.000000177 0.000000315 -0.000000006 33 1 0.000001251 -0.000000698 0.000000843 34 1 -0.000000105 0.000001022 -0.000000413 35 1 0.000001497 0.000001579 0.000000080 36 1 0.000000364 -0.000000567 0.000000386 37 1 -0.000001582 0.000000172 -0.000000810 38 1 -0.000001533 0.000000030 -0.000000738 39 1 -0.000001507 -0.000000139 -0.000000654 40 1 0.000000137 -0.000000642 0.000000333 41 1 0.000000086 -0.000000503 0.000000264 42 1 0.000000611 -0.000000841 0.000000623 43 1 -0.000000150 -0.000001007 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001922 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000043 Search for a local minimum. Step number 198 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= 8.19D-12 DEPred=-2.52D-11 R=-3.24D-01 Trust test=-3.24D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00270 0.00327 0.00424 0.00762 0.01017 Eigenvalues --- 0.01220 0.01539 0.01576 0.01680 0.01832 Eigenvalues --- 0.01875 0.01975 0.02034 0.02075 0.02115 Eigenvalues --- 0.02136 0.02170 0.02180 0.02191 0.02219 Eigenvalues --- 0.02228 0.02235 0.02287 0.02346 0.02450 Eigenvalues --- 0.02514 0.02563 0.02592 0.02658 0.02855 Eigenvalues --- 0.03652 0.03973 0.04508 0.05464 0.05655 Eigenvalues --- 0.05860 0.05973 0.06614 0.06732 0.07572 Eigenvalues --- 0.07782 0.08705 0.09194 0.10501 0.12671 Eigenvalues --- 0.13328 0.14679 0.15707 0.15895 0.15960 Eigenvalues --- 0.15998 0.16007 0.16023 0.16056 0.16126 Eigenvalues --- 0.16758 0.17832 0.20082 0.20694 0.21527 Eigenvalues --- 0.22028 0.22531 0.22913 0.23255 0.24012 Eigenvalues --- 0.24147 0.24355 0.24550 0.24680 0.24997 Eigenvalues --- 0.25253 0.25903 0.26305 0.27675 0.28544 Eigenvalues --- 0.29544 0.29822 0.31067 0.31966 0.32470 Eigenvalues --- 0.33171 0.33962 0.34492 0.35055 0.35164 Eigenvalues --- 0.35348 0.35391 0.35430 0.35480 0.35546 Eigenvalues --- 0.35616 0.35740 0.35877 0.36007 0.36052 Eigenvalues --- 0.36125 0.36220 0.36743 0.40983 0.42451 Eigenvalues --- 0.42758 0.44142 0.44597 0.46055 0.46709 Eigenvalues --- 0.46913 0.48179 0.48410 0.49389 0.50023 Eigenvalues --- 0.51280 0.51688 0.52482 0.52834 0.53944 Eigenvalues --- 0.55184 0.56587 0.57233 0.59472 0.60720 Eigenvalues --- 0.65000 0.67695 1.41270 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-3.57006592D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70438774D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001722 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 0.00000 0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96314 0.00000 0.00000 0.00000 0.00000 2.96314 R22 2.77290 -0.00000 0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 -0.00000 0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 -0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98652 -0.00000 0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 0.00000 0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 0.00000 0.00000 0.00000 0.00000 2.05727 R31 2.51989 0.00000 0.00000 0.00000 0.00000 2.51989 R32 2.79168 -0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64456 0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 0.00000 0.00000 2.70926 R45 2.61590 -0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79617 -0.00000 0.00000 -0.00000 -0.00000 1.79617 A5 1.90787 0.00000 0.00000 0.00000 0.00000 1.90787 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 -0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 -0.00000 0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93104 0.00000 0.00000 -0.00000 -0.00000 1.93104 A16 1.88966 -0.00000 0.00000 -0.00000 -0.00000 1.88966 A17 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A18 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A19 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A20 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A21 1.97115 -0.00000 0.00000 -0.00000 -0.00000 1.97114 A22 2.00502 -0.00000 0.00000 -0.00000 -0.00000 2.00502 A23 2.00656 -0.00000 0.00000 -0.00000 -0.00000 2.00656 A24 2.12703 0.00000 0.00000 0.00000 0.00000 2.12703 A25 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A26 2.03169 -0.00000 0.00000 -0.00000 -0.00000 2.03169 A27 2.15130 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94695 0.00000 0.00000 0.00000 0.00000 1.94695 A29 2.08076 -0.00000 0.00000 0.00000 0.00000 2.08076 A30 2.10293 -0.00000 0.00000 -0.00000 -0.00000 2.10293 A31 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A32 2.08294 0.00000 0.00000 0.00000 0.00000 2.08294 A33 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10749 0.00000 0.00000 -0.00000 -0.00000 2.10749 A35 2.07241 -0.00000 0.00000 -0.00000 -0.00000 2.07241 A36 2.08697 0.00000 0.00000 0.00000 0.00000 2.08697 A37 2.03479 -0.00000 0.00000 0.00000 0.00000 2.03479 A38 2.06154 0.00000 0.00000 -0.00000 -0.00000 2.06154 A39 2.17201 0.00000 0.00000 0.00000 0.00000 2.17201 A40 2.12804 -0.00000 0.00000 -0.00000 -0.00000 2.12803 A41 2.05346 -0.00000 0.00000 -0.00000 -0.00000 2.05346 A42 2.11350 -0.00000 0.00000 -0.00000 -0.00000 2.11350 A43 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A44 2.18930 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2.10157 A63 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A64 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09413 0.00000 0.00000 -0.00000 -0.00000 2.09413 A67 2.09400 0.00000 0.00000 0.00000 0.00000 2.09400 A68 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 0.00000 0.00000 -0.00000 -0.00000 2.09528 A70 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A71 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A72 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A75 2.09790 0.00000 0.00000 -0.00000 -0.00000 2.09790 A76 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A77 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00920 -0.00000 0.00000 0.00000 0.00000 0.00920 D2 3.12517 -0.00000 0.00000 0.00000 0.00000 3.12517 D3 -0.00783 0.00000 0.00000 -0.00000 -0.00000 -0.00783 D4 3.14006 0.00000 0.00000 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-0.00000 -0.00000 -0.21495 D60 -2.56675 -0.00000 0.00000 -0.00000 -0.00000 -2.56676 D61 2.31333 0.00000 0.00000 0.00000 0.00000 2.31334 D62 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D63 3.13312 -0.00000 0.00000 -0.00000 -0.00000 3.13312 D64 -0.20402 0.00000 0.00000 -0.00000 -0.00000 -0.20402 D65 -0.02306 -0.00000 0.00000 -0.00000 -0.00000 -0.02306 D66 2.92299 0.00000 0.00000 -0.00000 -0.00000 2.92299 D67 -2.84909 -0.00000 0.00000 -0.00000 -0.00000 -2.84909 D68 0.46852 0.00000 0.00000 -0.00000 -0.00000 0.46852 D69 0.48412 -0.00000 0.00000 -0.00000 -0.00000 0.48412 D70 -2.48146 -0.00000 0.00000 -0.00000 -0.00000 -2.48146 D71 -0.25695 0.00000 0.00000 0.00000 0.00000 -0.25695 D72 2.69625 0.00000 0.00000 0.00000 0.00000 2.69625 D73 2.76717 -0.00000 0.00000 0.00000 0.00000 2.76717 D74 -0.24004 0.00000 0.00000 0.00000 0.00000 -0.24004 D75 -0.09099 0.00000 0.00000 -0.00002 -0.00002 -0.09101 D76 3.02349 -0.00000 0.00000 -0.00001 -0.00001 3.02347 D77 1.24802 0.00000 0.00000 -0.00001 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-3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D97 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D98 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D100 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D101 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D103 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D104 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D105 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 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 0.000078 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.295258D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733269 5.276112 7.319213 2 9 0 -1.124136 7.878236 3.771823 3 9 0 3.834216 9.718510 3.961274 4 8 0 3.139190 5.677386 4.877627 5 1 0 3.376303 5.429703 3.957930 6 7 0 5.318366 7.406735 0.969488 7 7 0 4.494922 6.002098 2.518942 8 7 0 4.996978 7.113159 3.110073 9 7 0 2.017024 7.547529 8.471827 10 7 0 -0.448327 9.374278 15.437623 11 6 0 4.707985 6.228376 1.237038 12 6 0 5.478136 7.936541 2.169332 13 6 0 4.934104 7.260044 4.554921 14 6 0 3.530502 6.987247 5.059300 15 6 0 2.380839 8.044481 4.920569 16 6 0 1.044649 7.520192 4.566572 17 6 0 0.090927 8.347705 4.105459 18 6 0 0.283503 9.778228 4.193645 19 6 0 1.558959 10.217516 4.182521 20 6 0 2.589599 9.395830 4.384401 21 6 0 3.039702 7.615088 6.291398 22 6 0 2.290622 6.927854 7.363305 23 6 0 1.090236 5.482060 8.895668 24 6 0 1.333302 6.743647 9.357392 25 6 0 0.942632 7.293550 10.668642 26 6 0 0.246427 6.522526 11.606324 27 6 0 -0.113446 7.052233 12.832472 28 6 0 0.221013 8.374228 13.142797 29 6 0 0.916227 9.154744 12.215233 30 6 0 1.270971 8.614277 10.991194 31 6 0 -0.149425 8.927601 14.412440 32 1 0 4.413041 5.519292 0.476853 33 1 0 5.925034 8.892390 2.399104 34 1 0 0.837737 6.466624 4.694959 35 1 0 -0.579365 10.398459 4.430184 36 1 0 3.646769 8.420259 6.691230 37 1 0 0.580735 4.667187 9.387384 38 1 0 -0.020631 5.496335 11.382910 39 1 0 -0.652574 6.446843 13.551696 40 1 0 1.175272 10.179267 12.456026 41 1 0 1.809423 9.212492 10.267281 42 1 0 5.278832 8.256624 4.810856 43 1 0 5.595459 6.522509 5.016076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245931 0.000000 3 F 5.951860 5.292235 0.000000 4 O 2.845870 4.923666 4.201600 0.000000 5 H 3.744513 5.126783 4.313185 0.981536 0.000000 6 N 7.596808 7.041394 4.061747 4.797187 4.075665 7 N 5.585373 6.055032 4.040862 2.739862 1.910401 8 N 5.634128 6.204135 2.977316 2.938889 2.485854 9 N 2.562883 5.662710 5.325452 4.204161 5.167988 10 N 9.352161 11.780737 12.254194 11.749503 12.726777 11 C 6.837295 6.569689 4.512867 4.002324 3.132812 12 C 6.900956 6.794216 3.014787 4.231939 3.728407 13 C 4.671471 6.139843 2.757939 2.414676 2.476548 14 C 3.356372 4.910917 2.959341 1.379081 1.913828 15 C 3.719772 3.692168 2.415558 2.485976 2.958832 16 C 3.617613 2.337403 3.602869 2.807096 3.190173 17 C 4.739218 1.344653 3.988998 4.125378 4.396612 18 C 5.669219 2.401948 3.558809 5.043776 5.341409 19 C 5.855484 3.583281 2.339818 4.857270 5.126045 20 C 5.130156 4.058346 1.353599 3.791061 4.065827 21 C 2.869491 4.873915 3.238073 2.400695 3.214698 22 C 1.743800 5.046042 4.663074 2.909009 3.875531 23 C 1.714968 6.074445 7.058696 4.514535 5.441517 24 C 2.543188 6.206840 6.649997 4.946356 5.920684 25 C 3.989215 7.223537 7.696134 6.400993 7.377692 26 C 4.705695 8.068196 9.029581 7.372768 8.335966 27 C 6.079554 9.154186 10.069320 8.703413 9.673078 28 C 6.767523 9.480009 9.958047 9.170700 10.148294 29 C 6.299393 8.779734 8.772704 8.418673 9.386745 30 C 4.984025 7.641832 7.563685 7.035003 8.002546 31 C 8.197059 10.736571 11.212573 10.596770 11.574231 32 H 7.352428 6.861616 5.487227 4.584157 3.633283 33 H 7.406472 7.252839 2.737585 4.923439 4.573420 34 H 3.017616 2.587232 4.482403 2.439867 2.839496 35 H 6.319273 2.661154 4.490200 6.026307 6.368585 36 H 3.733832 5.619454 3.028738 3.327183 4.060482 37 H 2.444679 6.689689 8.095905 5.282433 6.154316 38 H 4.431512 8.051075 9.368420 7.234359 8.165411 39 H 6.775448 9.895310 11.082025 9.497842 10.454988 40 H 7.123141 9.273478 8.913085 9.030838 9.981009 41 H 4.918536 7.250999 6.642407 6.581309 7.521471 42 H 5.267477 6.497750 2.223919 3.351864 3.512631 43 H 4.666311 6.967002 3.798553 2.601281 2.690456 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197791 6.630624 6.149570 0.000000 10 N 15.698819 14.237263 13.665011 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830940 15.431815 12 C 1.321305 2.197955 1.339576 7.200838 14.602658 13 C 3.608948 2.433211 1.453655 4.892255 12.323708 14 C 4.483190 2.890336 2.442518 3.774900 11.368316 15 C 4.964557 3.795851 3.315032 3.604269 10.971827 16 C 5.587177 4.289730 4.231781 4.024583 11.128628 17 C 6.168132 5.235845 5.155990 4.838936 11.391339 18 C 6.431875 5.899138 5.522098 5.126787 11.275007 19 C 5.688340 5.399733 4.754698 5.073144 11.463750 20 C 4.802531 4.315971 3.553867 4.522290 11.463123 21 C 5.792966 4.353255 3.768779 2.409295 9.945579 22 C 7.090660 5.402205 5.044669 1.299105 8.870257 23 C 9.187263 7.247411 7.169117 2.303202 7.766191 24 C 9.310067 7.570346 7.251762 1.377653 6.860294 25 C 10.641121 8.983553 8.579174 2.458622 5.385850 26 C 11.817304 10.044952 9.752070 3.743089 4.826389 27 C 13.052227 11.344987 10.983860 4.878467 3.505832 28 C 13.232857 11.694425 11.182830 5.072183 2.591206 29 C 12.202506 10.805753 10.184525 4.219951 3.506280 30 C 10.875392 9.433790 8.845821 2.835799 4.827455 31 C 14.591872 13.099001 12.550743 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589194 16.196249 33 H 2.149191 3.226975 2.128950 7.345690 14.520845 34 H 5.902456 4.280869 4.497684 4.101683 11.203269 35 H 7.463917 6.980632 6.605413 5.586046 11.055761 36 H 6.046470 4.896412 4.044288 2.566759 9.704605 37 H 10.040480 8.017378 8.055471 3.346273 7.734409 38 H 11.857229 9.960720 9.809707 4.102906 5.626906 39 H 13.960139 12.182617 11.890706 5.843229 3.488311 40 H 12.521690 11.278938 10.552407 4.848549 3.489127 41 H 10.100614 8.806548 8.111309 2.457409 5.644117 42 H 3.934461 3.309119 2.068724 4.954282 12.123435 43 H 4.151327 2.778073 2.083241 5.079181 12.380170 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070877 3.611974 1.516218 0.000000 15 C 4.720408 4.144177 2.695960 1.568029 0.000000 16 C 5.116114 5.057263 3.898163 2.589647 1.478376 17 C 5.834091 5.739308 4.984113 3.819860 2.449499 18 C 6.396798 5.871445 5.300930 4.368287 2.816579 19 C 5.874136 4.961424 4.502991 3.884631 2.437679 20 C 4.942289 3.921696 3.176061 2.672463 1.468742 21 C 5.500246 4.800076 2.594257 1.467357 1.580395 22 C 6.622995 6.176978 3.871094 2.617111 2.687369 23 C 8.502924 8.397723 6.064539 4.789385 4.902354 24 C 8.808754 8.382771 6.024630 4.833283 4.740770 25 C 10.211153 9.655180 7.301408 6.185112 5.972661 26 C 11.292215 10.882419 8.499443 7.339253 7.181322 27 C 12.584873 12.072710 9.697360 8.585148 8.354892 28 C 12.902895 12.175625 9.859323 8.844170 8.507562 29 C 11.977556 11.100233 8.855146 7.920850 7.522626 30 C 10.613631 9.797184 7.528486 6.552867 6.197496 31 C 14.299352 13.510934 11.215779 10.236604 9.862948 32 H 1.080589 3.137197 4.464567 4.892094 5.500276 33 H 3.150964 1.079889 2.879938 4.054627 4.431484 34 H 5.195461 5.483863 4.174847 2.766726 2.218490 35 H 7.452640 6.918512 6.345356 5.378026 3.813725 36 H 5.973169 4.902596 2.750845 2.174911 2.208852 37 H 9.268206 9.315229 7.001959 5.728535 5.882085 38 H 11.217594 11.003684 8.618672 7.404148 7.349963 39 H 13.432577 13.013954 10.621404 9.482138 9.287109 40 H 12.407873 11.373677 9.223781 8.393310 7.924255 41 H 9.942430 8.981330 6.797555 5.919197 5.502554 42 H 4.148715 2.668300 1.085132 2.174787 2.907817 43 H 3.892975 3.180755 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772645 2.378497 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743037 4.083671 3.662320 2.647692 22 C 3.118497 4.179497 4.711677 4.634068 3.879969 23 C 4.785095 5.670683 6.420039 6.697611 6.157696 24 C 4.861923 5.630213 6.080710 6.236823 5.774339 25 C 6.107129 6.701643 6.966610 7.141372 6.828160 26 C 7.154761 7.721298 8.096220 8.395745 8.118036 27 C 8.359740 8.825008 9.067411 9.361495 9.174355 28 C 8.657908 9.038313 9.058832 9.245233 9.130354 29 C 7.822421 8.191513 8.070622 8.128164 8.011257 30 C 6.521043 6.991202 6.966817 7.000809 6.782280 31 C 10.017371 10.326079 10.263272 10.451492 10.405915 32 H 5.663521 6.312477 7.000440 6.629560 5.798398 33 H 5.513529 6.102879 5.985980 4.898893 3.914075 34 H 1.081342 2.108008 3.394880 3.853821 3.427202 35 H 3.307634 2.181819 1.088659 2.160210 3.324107 36 H 3.477832 4.397214 4.403812 3.725949 2.718604 37 H 5.620950 6.456381 7.292874 7.671614 7.171153 38 H 7.189804 7.816908 8.373329 8.753870 8.426060 39 H 9.206796 9.664236 9.977348 10.338775 10.161078 40 H 8.326537 8.617563 8.320037 8.282485 8.231964 41 H 5.995568 6.455164 6.287888 6.172285 5.937219 42 H 4.304684 5.236433 5.258282 4.251747 2.951547 43 H 4.680523 5.870301 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615456 2.219634 1.365237 0.000000 25 C 4.864294 3.588323 2.539039 1.474582 0.000000 26 C 6.102828 4.727181 3.023613 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269106 2.794645 29 C 6.478542 5.512641 4.953625 3.762260 2.420059 30 C 5.120045 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331458 7.342474 9.050904 9.478808 10.911658 33 H 5.010649 6.458455 8.786978 8.609232 9.786004 34 H 2.952327 3.073057 4.321930 4.696871 6.031558 35 H 4.930407 5.374488 6.848292 6.425988 7.132692 36 H 1.084756 2.125580 4.475313 3.907886 4.939801 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852665 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457907 3.726151 4.039144 2.673908 2.143539 42 H 2.759941 4.148496 6.475201 6.207035 7.351449 43 H 3.058116 4.073787 6.035794 6.087850 7.361713 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716904 2.452468 1.433680 2.452534 3.717610 32 H 11.926117 13.247652 13.643675 12.776298 11.401881 33 H 11.074102 12.194449 12.175027 11.023310 9.775564 34 H 6.936839 8.213817 8.682468 7.986656 6.666534 35 H 8.197669 9.056089 8.980409 8.024376 7.046552 36 H 6.270715 7.329772 7.304836 6.205638 4.916477 37 H 2.911656 4.247230 5.289109 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631951 9.740304 9.747645 8.640818 7.374784 43 H 8.487845 9.693722 9.917516 8.980632 7.666729 31 32 33 34 35 31 C 0.000000 32 H 15.054343 0.000000 33 H 13.461818 4.166409 0.000000 34 H 10.072751 5.610050 6.085712 0.000000 35 H 10.099193 8.022419 6.978591 4.187793 0.000000 36 H 8.618907 6.900816 4.882187 3.961369 5.185153 37 H 6.628382 9.737053 9.759607 5.032184 7.665973 38 H 4.579107 11.772852 11.295702 6.812264 8.525456 39 H 2.673611 14.052484 13.176719 8.981269 9.940956 40 H 2.673770 13.255153 11.196337 8.609982 8.218329 41 H 4.593538 10.782905 8.885321 6.287665 6.417518 42 H 11.050185 5.198669 2.576495 4.789661 6.249067 43 H 11.272968 4.796780 3.545913 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634080 2.243045 0.000000 39 H 8.333349 4.693583 2.450806 0.000000 40 H 6.514236 6.336644 4.950920 4.297964 0.000000 41 H 4.097757 4.789958 4.289936 4.949507 2.475359 42 H 2.495238 7.476682 8.882308 10.717236 8.887316 43 H 3.194525 6.906375 8.551613 10.578301 9.394828 41 42 43 41 H 0.000000 42 H 6.536287 0.000000 43 H 7.010366 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202184 0.0637650 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4147098054 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000017 0.000011 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2842. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 2328 1822. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2842. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2002 760. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000968 0.000000085 -0.000000471 2 9 0.000000660 0.000001926 -0.000000440 3 9 0.000001249 -0.000000129 0.000000697 4 8 -0.000000453 0.000000033 -0.000000234 5 1 -0.000000381 0.000000046 -0.000000212 6 7 0.000000815 -0.000000125 0.000000344 7 7 0.000000196 -0.000000088 0.000000064 8 7 0.000000408 -0.000000433 0.000000438 9 7 -0.000000343 -0.000000185 -0.000000114 10 7 -0.000000654 -0.000000598 -0.000000106 11 6 0.000000363 0.000000039 0.000000199 12 6 0.000000836 -0.000000463 0.000000646 13 6 0.000000183 -0.000000663 0.000000380 14 6 0.000000009 -0.000000199 0.000000087 15 6 0.000000643 0.000000334 0.000000088 16 6 0.000000279 0.000000925 -0.000000210 17 6 0.000000687 0.000001422 -0.000000230 18 6 0.000001312 0.000001214 0.000000147 19 6 0.000001473 0.000000789 0.000000420 20 6 0.000001195 0.000000317 0.000000360 21 6 0.000000168 -0.000000275 0.000000209 22 6 -0.000000321 -0.000000146 -0.000000129 23 6 -0.000001105 0.000000032 -0.000000603 24 6 -0.000000771 -0.000000167 -0.000000261 25 6 -0.000000712 -0.000000206 -0.000000262 26 6 -0.000001220 -0.000000128 -0.000000485 27 6 -0.000001146 0.000000007 -0.000000403 28 6 -0.000000726 -0.000000397 -0.000000063 29 6 -0.000000304 -0.000000598 0.000000261 30 6 -0.000000219 -0.000000414 0.000000090 31 6 -0.000000580 -0.000000578 -0.000000342 32 1 0.000000222 0.000000330 -0.000000042 33 1 0.000001234 -0.000000602 0.000000854 34 1 -0.000000094 0.000000910 -0.000000434 35 1 0.000001551 0.000001575 0.000000118 36 1 0.000000366 -0.000000552 0.000000394 37 1 -0.000001558 0.000000151 -0.000000804 38 1 -0.000001584 0.000000012 -0.000000770 39 1 -0.000001537 -0.000000129 -0.000000711 40 1 0.000000177 -0.000000693 0.000000322 41 1 0.000000157 -0.000000496 0.000000241 42 1 0.000000598 -0.000000863 0.000000622 43 1 -0.000000110 -0.000001021 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001926 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000053 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 108 199 DE= -2.82D-11 DEPred=-1.30D-11 R= 2.18D+00 Trust test= 2.18D+00 RLast= 8.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 Eigenvalues --- 0.00277 0.00337 0.00427 0.00764 0.01018 Eigenvalues --- 0.01220 0.01538 0.01572 0.01681 0.01832 Eigenvalues --- 0.01874 0.01975 0.02032 0.02075 0.02115 Eigenvalues --- 0.02136 0.02170 0.02180 0.02190 0.02219 Eigenvalues --- 0.02228 0.02235 0.02287 0.02346 0.02450 Eigenvalues --- 0.02515 0.02564 0.02591 0.02658 0.02855 Eigenvalues --- 0.03657 0.03983 0.04506 0.05461 0.05656 Eigenvalues --- 0.05854 0.05973 0.06615 0.06732 0.07572 Eigenvalues --- 0.07779 0.08702 0.09194 0.10500 0.12677 Eigenvalues --- 0.13327 0.14671 0.15695 0.15895 0.15956 Eigenvalues --- 0.15998 0.16007 0.16023 0.16055 0.16125 Eigenvalues --- 0.16740 0.17826 0.20081 0.20662 0.21522 Eigenvalues --- 0.22028 0.22517 0.22913 0.23242 0.24012 Eigenvalues --- 0.24145 0.24354 0.24546 0.24681 0.24997 Eigenvalues --- 0.25248 0.25903 0.26301 0.27665 0.28528 Eigenvalues --- 0.29540 0.29822 0.31050 0.31958 0.32466 Eigenvalues --- 0.33171 0.33962 0.34491 0.35055 0.35162 Eigenvalues --- 0.35348 0.35392 0.35431 0.35480 0.35546 Eigenvalues --- 0.35616 0.35741 0.35876 0.36008 0.36052 Eigenvalues --- 0.36115 0.36217 0.36743 0.40994 0.42459 Eigenvalues --- 0.42758 0.44105 0.44591 0.46056 0.46725 Eigenvalues --- 0.46917 0.48179 0.48412 0.49389 0.50009 Eigenvalues --- 0.51276 0.51669 0.52467 0.52832 0.53934 Eigenvalues --- 0.55129 0.56580 0.57223 0.59469 0.60702 Eigenvalues --- 0.65001 0.67695 1.40878 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-5.88754276D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.77407110D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002140 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 0.00000 0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 -0.00000 0.00000 0.00000 0.00000 2.54103 R4 2.55793 -0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 -0.00000 0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 -0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 -0.00000 0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96314 -0.00000 0.00000 -0.00000 -0.00000 2.96314 R22 2.77290 -0.00000 0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 -0.00000 0.00000 -0.00000 -0.00000 2.77552 R25 2.98651 0.00000 0.00000 0.00000 0.00000 2.98652 R26 2.54025 0.00000 0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 -0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 -0.00000 0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 -0.00000 0.00000 0.00000 0.00000 2.05727 R31 2.51989 0.00000 0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64456 0.00000 0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 0.00000 0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 -0.00000 0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55365 0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 -0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79617 0.00000 0.00000 0.00000 0.00000 1.79617 A5 1.90787 -0.00000 0.00000 -0.00000 -0.00000 1.90787 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99788 0.00000 0.00000 0.00000 0.00000 1.99788 A10 2.15941 -0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 -0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 -0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88966 0.00000 0.00000 0.00000 0.00000 1.88966 A17 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A18 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A19 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A20 1.90505 -0.00000 0.00000 -0.00000 -0.00000 1.90505 A21 1.97114 0.00000 0.00000 0.00000 0.00000 1.97115 A22 2.00502 0.00000 0.00000 0.00000 0.00000 2.00502 A23 2.00656 -0.00000 0.00000 0.00000 0.00000 2.00656 A24 2.12703 -0.00000 0.00000 -0.00000 -0.00000 2.12703 A25 2.10828 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2.10873 A44 2.18929 0.00000 0.00000 0.00000 0.00000 2.18929 A45 2.02629 -0.00000 0.00000 0.00000 0.00000 2.02629 A46 2.14644 -0.00000 0.00000 -0.00000 -0.00000 2.14644 A47 1.92981 -0.00000 0.00000 -0.00000 -0.00000 1.92981 A48 1.94080 0.00000 0.00000 0.00000 0.00000 1.94080 A49 1.98896 -0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19489 0.00000 0.00000 -0.00000 -0.00000 2.19489 A51 2.09906 -0.00000 0.00000 0.00000 0.00000 2.09906 A52 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A53 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A54 2.24915 -0.00000 0.00000 -0.00000 -0.00000 2.24915 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07772 -0.00000 0.00000 -0.00000 -0.00000 2.07772 A57 2.21202 0.00000 0.00000 0.00000 0.00000 2.21202 A58 2.12018 0.00000 0.00000 0.00000 0.00000 2.12018 A59 2.08866 -0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07434 -0.00000 0.00000 -0.00000 -0.00000 2.07434 A61 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A62 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A64 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A66 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A67 2.09400 0.00000 0.00000 -0.00000 -0.00000 2.09400 A68 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09528 -0.00000 0.00000 -0.00000 -0.00000 2.09528 A70 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A72 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A73 2.10883 -0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 0.00000 -0.00000 -0.00000 2.07645 A75 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A76 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A77 3.14184 -0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00920 0.00000 0.00000 -0.00000 -0.00000 0.00920 D2 3.12517 0.00000 0.00000 -0.00000 -0.00000 3.12517 D3 -0.00783 -0.00000 0.00000 0.00000 0.00000 -0.00783 D4 3.14006 -0.00000 0.00000 0.00000 0.00000 3.14006 D5 -0.81324 0.00000 0.00000 0.00001 0.00001 -0.81323 D6 1.73350 -0.00000 0.00000 0.00001 0.00001 1.73351 D7 2.95449 0.00000 0.00000 0.00002 0.00002 2.95450 D8 -0.00820 0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D10 0.00769 -0.00000 0.00000 0.00000 0.00000 0.00769 D11 -3.13188 0.00000 0.00000 0.00000 0.00000 -3.13188 D12 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 D13 3.12649 -0.00000 0.00000 -0.00000 -0.00000 3.12649 D14 0.00525 -0.00000 0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00505 0.00000 0.00000 -0.00000 -0.00000 -0.00506 D17 3.13461 -0.00000 0.00000 -0.00000 -0.00000 3.13461 D18 -3.12953 0.00000 0.00000 0.00000 0.00000 -3.12953 D19 0.01013 -0.00000 0.00000 0.00000 0.00000 0.01014 D20 -0.87098 -0.00000 0.00000 -0.00002 -0.00002 -0.87100 D21 -3.02768 -0.00000 0.00000 -0.00002 -0.00002 -3.02769 D22 1.18541 -0.00000 0.00000 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0.00000 0.00000 -2.56368 D41 2.45032 0.00000 0.00000 0.00000 0.00000 2.45033 D42 -0.07523 0.00000 0.00000 0.00000 0.00000 -0.07522 D43 0.10053 -0.00000 0.00000 -0.00000 -0.00000 0.10052 D44 2.67384 -0.00000 0.00000 -0.00000 -0.00000 2.67384 D45 -2.36174 -0.00000 0.00000 -0.00000 -0.00000 -2.36174 D46 0.21157 -0.00000 0.00000 0.00000 0.00000 0.21157 D47 -2.85263 -0.00000 0.00000 -0.00001 -0.00001 -2.85264 D48 0.30340 -0.00000 0.00000 -0.00001 -0.00001 0.30340 D49 -0.25728 -0.00000 0.00000 -0.00000 -0.00000 -0.25728 D50 2.89876 0.00000 0.00000 -0.00000 -0.00000 2.89875 D51 2.32185 -0.00000 0.00000 -0.00000 -0.00000 2.32185 D52 -0.80530 -0.00000 0.00000 -0.00000 -0.00000 -0.80530 D53 0.03046 0.00000 0.00000 0.00001 0.00001 0.03047 D54 3.04216 0.00000 0.00000 0.00001 0.00001 3.04217 D55 -2.52106 -0.00000 0.00000 0.00000 0.00000 -2.52106 D56 0.49065 0.00000 0.00000 0.00000 0.00000 0.49065 D57 1.19109 0.00000 0.00000 0.00001 0.00001 1.19110 D58 -2.08039 0.00000 0.00000 0.00001 0.00001 -2.08039 D59 -0.21495 -0.00000 0.00000 0.00000 0.00000 -0.21495 D60 -2.56676 0.00000 0.00000 0.00000 0.00000 -2.56675 D61 2.31334 -0.00000 0.00000 -0.00000 -0.00000 2.31333 D62 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D63 3.13312 0.00000 0.00000 0.00000 0.00000 3.13312 D64 -0.20402 0.00000 0.00000 0.00000 0.00000 -0.20402 D65 -0.02306 0.00000 0.00000 0.00000 0.00000 -0.02306 D66 2.92299 -0.00000 0.00000 0.00000 0.00000 2.92299 D67 -2.84909 -0.00000 0.00000 0.00000 0.00000 -2.84909 D68 0.46852 -0.00000 0.00000 0.00000 0.00000 0.46852 D69 0.48412 0.00000 0.00000 0.00000 0.00000 0.48412 D70 -2.48146 0.00000 0.00000 0.00000 0.00000 -2.48146 D71 -0.25695 -0.00000 0.00000 -0.00000 -0.00000 -0.25695 D72 2.69625 -0.00000 0.00000 -0.00000 -0.00000 2.69625 D73 2.76717 0.00000 0.00000 -0.00000 -0.00000 2.76717 D74 -0.24004 -0.00000 0.00000 -0.00000 -0.00000 -0.24004 D75 -0.09101 -0.00000 0.00000 0.00002 0.00002 -0.09099 D76 3.02347 0.00000 0.00000 0.00002 0.00002 3.02349 D77 1.24800 0.00000 0.00000 0.00002 0.00002 1.24802 D78 -1.92070 0.00000 0.00000 0.00002 0.00002 -1.92068 D79 -2.68763 -0.00000 0.00000 0.00002 0.00002 -2.68761 D80 0.42685 0.00000 0.00000 0.00002 0.00002 0.42687 D81 0.00533 0.00000 0.00000 -0.00000 -0.00000 0.00533 D82 -3.13557 -0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D84 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D85 3.14095 -0.00000 0.00000 -0.00003 -0.00003 3.14092 D86 -0.00066 -0.00000 0.00000 -0.00003 -0.00003 -0.00069 D87 -0.00137 -0.00000 0.00000 -0.00003 -0.00003 -0.00140 D88 3.14021 -0.00000 0.00000 -0.00003 -0.00003 3.14018 D89 -3.14152 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D90 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D91 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D92 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D93 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D94 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D95 0.00015 0.00000 0.00000 0.00000 0.00000 0.00016 D96 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D97 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D98 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D100 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D103 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D104 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 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 0.000021 0.000004 NO Predicted change in Energy=-2.025386D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733304 5.276101 7.319223 2 9 0 -1.124143 7.878242 3.771860 3 9 0 3.834211 9.718513 3.961268 4 8 0 3.139193 5.677387 4.877621 5 1 0 3.376314 5.429700 3.957927 6 7 0 5.318344 7.406733 0.969476 7 7 0 4.494938 6.002085 2.518940 8 7 0 4.996977 7.113158 3.110065 9 7 0 2.017026 7.547529 8.471823 10 7 0 -0.448351 9.374285 15.437608 11 6 0 4.707989 6.228363 1.237034 12 6 0 5.478112 7.936546 2.169317 13 6 0 4.934106 7.260046 4.554912 14 6 0 3.530506 6.987247 5.059296 15 6 0 2.380844 8.044482 4.920573 16 6 0 1.044650 7.520195 4.566586 17 6 0 0.090924 8.347709 4.105485 18 6 0 0.283501 9.778232 4.193677 19 6 0 1.558957 10.217519 4.182541 20 6 0 2.589599 9.395833 4.384407 21 6 0 3.039713 7.615086 6.291398 22 6 0 2.290636 6.927850 7.363306 23 6 0 1.090264 5.482050 8.895675 24 6 0 1.333312 6.743644 9.357391 25 6 0 0.942632 7.293550 10.668637 26 6 0 0.246401 6.522535 11.606307 27 6 0 -0.113477 7.052244 12.832452 28 6 0 0.221000 8.374232 13.142786 29 6 0 0.916239 9.154740 12.215234 30 6 0 1.270989 8.614270 10.991197 31 6 0 -0.149444 8.927607 14.412427 32 1 0 4.413054 5.519270 0.476854 33 1 0 5.924993 8.892405 2.399083 34 1 0 0.837739 6.466626 4.694970 35 1 0 -0.579364 10.398463 4.430227 36 1 0 3.646782 8.420256 6.691229 37 1 0 0.580775 4.667173 9.387395 38 1 0 -0.020674 5.496350 11.382886 39 1 0 -0.652626 6.446861 13.551667 40 1 0 1.175298 10.179257 12.456033 41 1 0 1.809460 9.212479 10.267293 42 1 0 5.278831 8.256628 4.810844 43 1 0 5.595465 6.522515 5.016067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245944 0.000000 3 F 5.951865 5.292235 0.000000 4 O 2.845870 4.923668 4.201601 0.000000 5 H 3.744514 5.126801 4.313189 0.981536 0.000000 6 N 7.596802 7.041400 4.061749 4.797180 4.075657 7 N 5.585373 6.055067 4.040879 2.739863 1.910400 8 N 5.634124 6.204146 2.977322 2.938886 2.485849 9 N 2.562883 5.662682 5.325452 4.204162 5.167990 10 N 9.352161 11.780685 12.254192 11.749505 12.726779 11 C 6.837293 6.569718 4.512880 4.002320 3.132807 12 C 6.900948 6.794211 3.014781 4.231932 3.728399 13 C 4.671465 6.139846 2.757941 2.414677 2.476545 14 C 3.356371 4.910918 2.959344 1.379081 1.913829 15 C 3.719780 3.692169 2.415559 2.485976 2.958840 16 C 3.617625 2.337403 3.602869 2.807097 3.190187 17 C 4.739230 1.344653 3.988998 4.125380 4.396628 18 C 5.669229 2.401948 3.558809 5.043777 5.341424 19 C 5.855492 3.583281 2.339818 4.857271 5.126056 20 C 5.130163 4.058346 1.353599 3.791062 4.065835 21 C 2.869491 4.873912 3.238077 2.400695 3.214701 22 C 1.743800 5.046033 4.663077 2.909010 3.875533 23 C 1.714968 6.074439 7.058699 4.514535 5.441518 24 C 2.543188 6.206815 6.649999 4.946357 5.920686 25 C 3.989215 7.223501 7.696134 6.400994 7.377695 26 C 4.705696 8.068141 9.029578 7.372770 8.335968 27 C 6.079555 9.154128 10.069317 8.703415 9.673081 28 C 6.767523 9.479962 9.958045 9.170702 10.148296 29 C 6.299394 8.779703 8.772705 8.418674 9.386747 30 C 4.984025 7.641808 7.563687 7.035004 8.002548 31 C 8.197059 10.736521 11.212571 10.596772 11.574234 32 H 7.352428 6.861658 5.487244 4.584155 3.633280 33 H 7.406462 7.252817 2.737562 4.923431 4.573410 34 H 3.017630 2.587233 4.482402 2.439867 2.839509 35 H 6.319282 2.661155 4.490200 6.026308 6.368600 36 H 3.733830 5.619450 3.028744 3.327183 4.060482 37 H 2.444679 6.689690 8.095909 5.282433 6.154317 38 H 4.431513 8.051010 9.368415 7.234362 8.165414 39 H 6.775449 9.895242 11.082020 9.497845 10.454990 40 H 7.123141 9.273455 8.913088 9.030839 9.981011 41 H 4.918536 7.250991 6.642412 6.581309 7.521473 42 H 5.267473 6.497749 2.223919 3.351864 3.512629 43 H 4.666301 6.967006 3.798555 2.601284 2.690453 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197789 6.630630 6.149572 0.000000 10 N 15.698818 14.237269 13.665015 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830942 15.431817 12 C 1.321305 2.197955 1.339576 7.200835 14.602657 13 C 3.608948 2.433211 1.453655 4.892259 12.323714 14 C 4.483187 2.890342 2.442518 3.774901 11.368317 15 C 4.964555 3.795868 3.315035 3.604262 10.971816 16 C 5.587176 4.289755 4.231786 4.024567 11.128604 17 C 6.168137 5.235878 5.155999 4.838912 11.391299 18 C 6.431883 5.899172 5.522109 5.126762 11.274963 19 C 5.688348 5.399762 4.754707 5.073127 11.463720 20 C 4.802534 4.315994 3.553874 4.522282 11.463109 21 C 5.792964 4.353262 3.768779 2.409295 9.945578 22 C 7.090657 5.402210 5.044669 1.299105 8.870256 23 C 9.187257 7.247412 7.169115 2.303202 7.766191 24 C 9.310064 7.570350 7.251763 1.377653 6.860294 25 C 10.641118 8.983558 8.579177 2.458622 5.385850 26 C 11.817301 10.044958 9.752074 3.743089 4.826389 27 C 13.052224 11.344993 10.983864 4.878467 3.505831 28 C 13.232855 11.694431 11.182834 5.072183 2.591205 29 C 12.202506 10.805759 10.184527 4.219951 3.506280 30 C 10.875391 9.433795 8.845823 2.835799 4.827455 31 C 14.591871 13.099006 12.550747 6.472169 1.157525 32 H 2.150521 2.099984 3.132929 8.589198 16.196252 33 H 2.149191 3.226975 2.128950 7.345683 14.520842 34 H 5.902451 4.280888 4.497686 4.101669 11.203249 35 H 7.463927 6.980665 6.605424 5.586015 11.055702 36 H 6.046471 4.896418 4.044288 2.566763 9.704609 37 H 10.040474 8.017377 8.055468 3.346273 7.734409 38 H 11.857225 9.960725 9.809712 4.102906 5.626905 39 H 13.960135 12.182623 11.890712 5.843229 3.488311 40 H 12.521690 11.278944 10.552409 4.848549 3.489127 41 H 10.100614 8.806554 8.111309 2.457409 5.644116 42 H 3.934462 3.309120 2.068723 4.954287 12.123444 43 H 4.151329 2.778065 2.083241 5.079186 12.380179 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070879 3.611968 1.516218 0.000000 15 C 4.720419 4.144168 2.695959 1.568028 0.000000 16 C 5.116131 5.057255 3.898164 2.589648 1.478376 17 C 5.834118 5.739303 4.984115 3.819861 2.449499 18 C 6.396827 5.871441 5.300931 4.368287 2.816578 19 C 5.874162 4.961419 4.502992 3.884631 2.437679 20 C 4.942307 3.921690 3.176062 2.672464 1.468741 21 C 5.500249 4.800071 2.594256 1.467357 1.580396 22 C 6.622997 6.176973 3.871094 2.617111 2.687368 23 C 8.502923 8.397717 6.064538 4.789384 4.902355 24 C 8.808755 8.382767 6.024633 4.833283 4.740765 25 C 10.211154 9.655178 7.301412 6.185113 5.972654 26 C 11.292216 10.882418 8.499452 7.339255 7.181310 27 C 12.584874 12.072709 9.697368 8.585150 8.354879 28 C 12.902897 12.175624 9.859329 8.844172 8.507553 29 C 11.977559 11.100231 8.855149 7.920850 7.522621 30 C 10.613634 9.797181 7.528487 6.552868 6.197493 31 C 14.299354 13.510933 11.215785 10.236605 9.862938 32 H 1.080589 3.137197 4.464567 4.892098 5.500292 33 H 3.150964 1.079889 2.879939 4.054618 4.431464 34 H 5.195471 5.483853 4.174847 2.766726 2.218490 35 H 7.452671 6.918508 6.345357 5.378024 3.813724 36 H 5.973173 4.902594 2.750843 2.174911 2.208852 37 H 9.268204 9.315222 7.001955 5.728534 5.882089 38 H 11.217593 11.003683 8.618683 7.404150 7.349949 39 H 13.432577 13.013954 10.621415 9.482140 9.287094 40 H 12.407877 11.373675 9.223782 8.393310 7.924252 41 H 9.942434 8.981327 6.797552 5.919197 5.502555 42 H 4.148715 2.668300 1.085132 2.174787 2.907813 43 H 3.892971 3.180760 1.092709 2.117050 3.557990 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411875 1.446119 0.000000 19 C 2.772645 2.378497 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638988 3.743035 4.083668 3.662318 2.647693 22 C 3.118493 4.179489 4.711668 4.634063 3.879968 23 C 4.785094 5.670679 6.420034 6.697609 6.157697 24 C 4.861910 5.630192 6.080689 6.236809 5.774334 25 C 6.107111 6.701613 6.966578 7.141351 6.828150 26 C 7.154733 7.721254 8.096174 8.395714 8.118021 27 C 8.359712 8.824963 9.067362 9.361462 9.174339 28 C 8.657886 9.038276 9.058791 9.245206 9.130341 29 C 7.822407 8.191488 8.070594 8.128145 8.011249 30 C 6.521032 6.991183 6.966795 7.000795 6.782275 31 C 10.017347 10.326040 10.263229 10.451462 10.405901 32 H 5.663546 6.312514 7.000481 6.629595 5.798422 33 H 5.513508 6.102857 5.985957 4.898869 3.914052 34 H 1.081343 2.108008 3.394880 3.853821 3.427202 35 H 3.307634 2.181819 1.088659 2.160209 3.324107 36 H 3.477831 4.397211 4.403808 3.725947 2.718605 37 H 5.620954 6.456383 7.292874 7.671616 7.171157 38 H 7.189771 7.816857 8.373277 8.753835 8.426042 39 H 9.206763 9.664184 9.977292 10.338737 10.161058 40 H 8.326527 8.617545 8.320016 8.282471 8.231959 41 H 5.995567 6.455159 6.287881 6.172282 5.937220 42 H 4.304682 5.236431 5.258279 4.251743 2.951543 43 H 4.680525 5.870304 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365238 0.000000 25 C 4.864294 3.588323 2.539040 1.474582 0.000000 26 C 6.102829 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975516 4.405987 3.776835 2.419854 28 C 7.447346 6.306965 5.211362 4.269107 2.794645 29 C 6.478542 5.512641 4.953626 3.762260 2.420059 30 C 5.120045 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722895 6.621426 5.702775 4.228325 32 H 6.331464 7.342478 9.050904 9.478810 10.911661 33 H 5.010639 6.458447 8.786969 8.609225 9.785999 34 H 2.952326 3.073053 4.321930 4.696860 6.031542 35 H 4.930402 5.374477 6.848284 6.425961 7.132651 36 H 1.084756 2.125581 4.475312 3.907889 4.939805 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.307000 4.852666 2.724079 2.737087 2.160564 39 H 8.228585 6.869494 5.064266 4.650159 3.401998 40 H 6.932081 6.144224 5.894670 4.629253 3.402385 41 H 4.457906 3.726151 4.039144 2.673908 2.143539 42 H 2.759940 4.148497 6.475201 6.207039 7.351455 43 H 3.058113 4.073785 6.035791 6.087853 7.361719 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421107 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452467 1.433680 2.452534 3.717609 32 H 11.926117 13.247653 13.643679 12.776303 11.401886 33 H 11.074099 12.194446 12.175023 11.023305 9.775558 34 H 6.936814 8.213792 8.682449 7.986644 6.666525 35 H 8.197612 9.056027 8.980355 8.024338 7.046522 36 H 6.270721 7.329777 7.304841 6.205640 4.916479 37 H 2.911656 4.247231 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631962 9.740315 9.747654 8.640823 7.374787 43 H 8.487860 9.693737 9.917525 8.980634 7.666728 31 32 33 34 35 31 C 0.000000 32 H 15.054346 0.000000 33 H 13.461814 4.166409 0.000000 34 H 10.072731 5.610068 6.085692 0.000000 35 H 10.099137 8.022463 6.978568 4.187793 0.000000 36 H 8.618911 6.900822 4.882180 3.961368 5.185146 37 H 6.628382 9.737052 9.759598 5.032188 7.665972 38 H 4.579107 11.772850 11.295700 6.812233 8.525392 39 H 2.673611 14.052483 13.176717 8.981239 9.940885 40 H 2.673770 13.255161 11.196331 8.609975 8.218300 41 H 4.593538 10.782912 8.885313 6.287665 6.417506 42 H 11.050193 5.198670 2.576495 4.789659 6.249062 43 H 11.272978 4.796775 3.545923 4.768876 7.314006 36 37 38 39 40 36 H 0.000000 37 H 5.545750 0.000000 38 H 6.634086 2.243046 0.000000 39 H 8.333355 4.693584 2.450806 0.000000 40 H 6.514238 6.336645 4.950920 4.297964 0.000000 41 H 4.097756 4.789958 4.289936 4.949507 2.475359 42 H 2.495237 7.476680 8.882321 10.717249 8.887317 43 H 3.194519 6.906369 8.551633 10.578320 9.394826 41 42 43 41 H 0.000000 42 H 6.536286 0.000000 43 H 7.010358 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202186 0.0637652 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4148615931 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000023 -0.000015 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 52. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3045 3002. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 574. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1996 767. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000987 0.000000155 -0.000000535 2 9 0.000000560 0.000001913 -0.000000509 3 9 0.000001404 -0.000000091 0.000000649 4 8 -0.000000423 -0.000000058 -0.000000161 5 1 -0.000000426 0.000000115 -0.000000225 6 7 0.000000903 -0.000000179 0.000000670 7 7 -0.000000075 -0.000000170 0.000000074 8 7 0.000000418 -0.000000383 0.000000307 9 7 -0.000000169 -0.000000262 0.000000019 10 7 -0.000000690 -0.000000483 0.000000098 11 6 0.000000395 0.000000147 0.000000027 12 6 0.000000988 -0.000000366 0.000000468 13 6 0.000000318 -0.000000677 0.000000424 14 6 0.000000135 -0.000000136 0.000000141 15 6 0.000000307 0.000000197 0.000000163 16 6 0.000000457 0.000000864 -0.000000186 17 6 0.000000839 0.000001317 -0.000000124 18 6 0.000001303 0.000001333 0.000000089 19 6 0.000001495 0.000000763 0.000000391 20 6 0.000001100 0.000000273 0.000000480 21 6 0.000000009 -0.000000177 0.000000032 22 6 -0.000000348 -0.000000162 -0.000000108 23 6 -0.000001244 0.000000038 -0.000000533 24 6 -0.000000704 -0.000000127 -0.000000324 25 6 -0.000000724 -0.000000256 -0.000000247 26 6 -0.000001176 -0.000000149 -0.000000483 27 6 -0.000001165 -0.000000356 -0.000000516 28 6 -0.000000659 -0.000000357 -0.000000171 29 6 -0.000000186 -0.000000487 0.000000004 30 6 -0.000000247 -0.000000356 0.000000043 31 6 -0.000000656 -0.000000579 -0.000000209 32 1 0.000000169 0.000000311 -0.000000010 33 1 0.000001252 -0.000000703 0.000000852 34 1 -0.000000105 0.000001017 -0.000000416 35 1 0.000001501 0.000001566 0.000000073 36 1 0.000000368 -0.000000565 0.000000397 37 1 -0.000001584 0.000000175 -0.000000808 38 1 -0.000001531 0.000000031 -0.000000741 39 1 -0.000001508 -0.000000144 -0.000000651 40 1 0.000000138 -0.000000639 0.000000331 41 1 0.000000082 -0.000000505 0.000000260 42 1 0.000000617 -0.000000838 0.000000622 43 1 -0.000000150 -0.000001011 0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001913 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000047 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 108 200 DE= 3.50D-11 DEPred=-2.03D-11 R=-1.73D+00 Trust test=-1.73D+00 RLast= 9.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00231 0.00297 0.00414 0.00773 0.01021 Eigenvalues --- 0.01221 0.01534 0.01575 0.01682 0.01832 Eigenvalues --- 0.01875 0.01977 0.02040 0.02077 0.02116 Eigenvalues --- 0.02137 0.02170 0.02180 0.02192 0.02219 Eigenvalues --- 0.02228 0.02235 0.02287 0.02350 0.02447 Eigenvalues --- 0.02514 0.02564 0.02593 0.02658 0.02860 Eigenvalues --- 0.03635 0.03973 0.04456 0.05477 0.05655 Eigenvalues --- 0.05878 0.05974 0.06607 0.06732 0.07579 Eigenvalues --- 0.07786 0.08712 0.09193 0.10516 0.12644 Eigenvalues --- 0.13321 0.14712 0.15729 0.15895 0.15959 Eigenvalues --- 0.15998 0.16007 0.16023 0.16054 0.16129 Eigenvalues --- 0.16815 0.17834 0.20084 0.20762 0.21564 Eigenvalues --- 0.22027 0.22519 0.22913 0.23258 0.24012 Eigenvalues --- 0.24147 0.24357 0.24560 0.24680 0.24996 Eigenvalues --- 0.25254 0.25903 0.26307 0.27673 0.28563 Eigenvalues --- 0.29546 0.29828 0.31026 0.31975 0.32462 Eigenvalues --- 0.33171 0.33962 0.34496 0.35055 0.35166 Eigenvalues --- 0.35348 0.35390 0.35430 0.35480 0.35546 Eigenvalues --- 0.35616 0.35746 0.35880 0.36008 0.36054 Eigenvalues --- 0.36139 0.36230 0.36747 0.40993 0.42459 Eigenvalues --- 0.42758 0.44212 0.44589 0.46056 0.46728 Eigenvalues --- 0.46915 0.48178 0.48409 0.49391 0.50073 Eigenvalues --- 0.51292 0.51714 0.52454 0.52828 0.53933 Eigenvalues --- 0.55294 0.56666 0.57208 0.59479 0.60736 Eigenvalues --- 0.65006 0.67698 1.41582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-4.48403009D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.31020643D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002707 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 0.00000 0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 -0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96314 -0.00000 0.00000 0.00000 0.00000 2.96315 R22 2.77290 -0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 -0.00000 0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 -0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98652 -0.00000 0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 -0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 0.00000 0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 0.00000 0.00000 0.00000 0.00000 2.05727 R31 2.51989 0.00000 0.00000 0.00000 0.00000 2.51989 R32 2.79168 -0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 0.00000 0.00000 2.70926 R45 2.61590 -0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79617 -0.00000 0.00000 -0.00000 -0.00000 1.79617 A5 1.90787 0.00000 0.00000 0.00000 0.00000 1.90787 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 -0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 -0.00000 0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93104 0.00000 0.00000 -0.00000 -0.00000 1.93104 A16 1.88966 -0.00000 0.00000 -0.00000 -0.00000 1.88966 A17 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A18 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A19 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A20 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A21 1.97115 -0.00000 0.00000 -0.00000 -0.00000 1.97114 A22 2.00502 -0.00000 0.00000 -0.00000 -0.00000 2.00502 A23 2.00656 0.00000 0.00000 -0.00000 -0.00000 2.00656 A24 2.12703 0.00000 0.00000 0.00000 0.00000 2.12703 A25 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A26 2.03169 -0.00000 0.00000 -0.00000 -0.00000 2.03169 A27 2.15130 0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94695 0.00000 0.00000 0.00000 0.00000 1.94695 A29 2.08076 0.00000 0.00000 0.00000 0.00000 2.08076 A30 2.10293 -0.00000 0.00000 -0.00000 -0.00000 2.10293 A31 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A32 2.08294 0.00000 0.00000 0.00000 0.00000 2.08294 A33 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10749 0.00000 0.00000 -0.00000 -0.00000 2.10749 A35 2.07241 -0.00000 0.00000 -0.00000 -0.00000 2.07240 A36 2.08697 0.00000 0.00000 0.00000 0.00000 2.08697 A37 2.03479 -0.00000 0.00000 0.00000 0.00000 2.03479 A38 2.06154 -0.00000 0.00000 -0.00000 -0.00000 2.06154 A39 2.17201 0.00000 0.00000 0.00000 0.00000 2.17201 A40 2.12803 -0.00000 0.00000 -0.00000 -0.00000 2.12803 A41 2.05346 -0.00000 0.00000 -0.00000 -0.00000 2.05346 A42 2.11350 -0.00000 0.00000 -0.00000 -0.00000 2.11350 A43 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A44 2.18929 -0.00000 0.00000 -0.00000 -0.00000 2.18929 A45 2.02629 0.00000 0.00000 -0.00000 -0.00000 2.02629 A46 2.14644 0.00000 0.00000 0.00000 0.00000 2.14644 A47 1.92981 0.00000 0.00000 0.00000 0.00000 1.92981 A48 1.94080 -0.00000 0.00000 -0.00000 -0.00000 1.94080 A49 1.98896 0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19489 -0.00000 0.00000 0.00000 0.00000 2.19489 A51 2.09906 0.00000 0.00000 -0.00000 -0.00000 2.09906 A52 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A53 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A54 2.24915 0.00000 0.00000 0.00000 0.00000 2.24915 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 A57 2.21202 -0.00000 0.00000 -0.00000 -0.00000 2.21202 A58 2.12018 -0.00000 0.00000 -0.00000 -0.00000 2.12018 A59 2.08866 0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07434 0.00000 0.00000 0.00000 0.00000 2.07434 A61 2.10873 0.00000 0.00000 -0.00000 -0.00000 2.10873 A62 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A63 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A64 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09413 0.00000 0.00000 -0.00000 -0.00000 2.09413 A67 2.09400 -0.00000 0.00000 0.00000 0.00000 2.09400 A68 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A71 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A72 2.09932 0.00000 0.00000 -0.00000 -0.00000 2.09932 A73 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A75 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A76 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A77 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00920 -0.00000 0.00000 0.00000 0.00000 0.00920 D2 3.12517 -0.00000 0.00000 0.00000 0.00000 3.12517 D3 -0.00783 0.00000 0.00000 -0.00000 -0.00000 -0.00783 D4 3.14006 0.00000 0.00000 -0.00000 -0.00000 3.14006 D5 -0.81323 -0.00000 0.00000 -0.00002 -0.00002 -0.81325 D6 1.73351 0.00000 0.00000 -0.00002 -0.00002 1.73349 D7 2.95450 -0.00000 0.00000 -0.00002 -0.00002 2.95448 D8 -0.00820 -0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D10 0.00769 0.00000 0.00000 -0.00000 -0.00000 0.00769 D11 -3.13188 -0.00000 0.00000 -0.00000 -0.00000 -3.13188 D12 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D13 3.12649 -0.00000 0.00000 0.00000 0.00000 3.12650 D14 0.00525 0.00000 0.00000 0.00000 0.00000 0.00525 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00506 -0.00000 0.00000 0.00000 0.00000 -0.00505 D17 3.13461 0.00000 0.00000 0.00000 0.00000 3.13461 D18 -3.12953 -0.00000 0.00000 -0.00000 -0.00000 -3.12953 D19 0.01014 0.00000 0.00000 -0.00000 -0.00000 0.01013 D20 -0.87100 0.00000 0.00000 0.00002 0.00002 -0.87098 D21 -3.02769 0.00000 0.00000 0.00002 0.00002 -3.02767 D22 1.18540 0.00000 0.00000 0.00002 0.00002 1.18542 D23 2.25193 0.00000 0.00000 0.00003 0.00003 2.25195 D24 0.09524 0.00000 0.00000 0.00003 0.00003 0.09526 D25 -1.97486 0.00000 0.00000 0.00003 0.00003 -1.97483 D26 -0.00786 0.00000 0.00000 -0.00000 -0.00000 -0.00786 D27 -3.12538 0.00000 0.00000 -0.00000 -0.00000 -3.12538 D28 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D29 -3.14061 -0.00000 0.00000 0.00000 0.00000 -3.14060 D30 1.15002 0.00000 0.00000 0.00001 0.00001 1.15003 D31 -1.34980 0.00000 0.00000 0.00001 0.00001 -1.34979 D32 -2.65836 -0.00000 0.00000 0.00001 0.00001 -2.65835 D33 -3.01850 0.00000 0.00000 0.00001 0.00001 -3.01849 D34 0.76487 0.00000 0.00000 0.00001 0.00001 0.76488 D35 -0.54369 0.00000 0.00000 0.00001 0.00001 -0.54368 D36 -0.92346 0.00000 0.00000 0.00001 0.00001 -0.92345 D37 2.85991 0.00000 0.00000 0.00001 0.00001 2.85992 D38 1.55136 0.00000 0.00000 0.00001 0.00001 1.55136 D39 -0.03813 -0.00000 0.00000 -0.00001 -0.00001 -0.03814 D40 -2.56368 -0.00000 0.00000 -0.00000 -0.00000 -2.56369 D41 2.45033 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-0.00000 -0.21495 D60 -2.56675 -0.00000 0.00000 -0.00000 -0.00000 -2.56676 D61 2.31333 0.00000 0.00000 0.00000 0.00000 2.31334 D62 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D63 3.13312 -0.00000 0.00000 -0.00000 -0.00000 3.13312 D64 -0.20402 -0.00000 0.00000 -0.00000 -0.00000 -0.20402 D65 -0.02306 -0.00000 0.00000 -0.00000 -0.00000 -0.02306 D66 2.92299 0.00000 0.00000 -0.00000 -0.00000 2.92299 D67 -2.84909 0.00000 0.00000 -0.00000 -0.00000 -2.84909 D68 0.46852 0.00000 0.00000 -0.00000 -0.00000 0.46852 D69 0.48412 -0.00000 0.00000 -0.00000 -0.00000 0.48412 D70 -2.48146 -0.00000 0.00000 -0.00000 -0.00000 -2.48146 D71 -0.25695 0.00000 0.00000 0.00000 0.00000 -0.25695 D72 2.69625 0.00000 0.00000 0.00000 0.00000 2.69625 D73 2.76717 -0.00000 0.00000 0.00000 0.00000 2.76717 D74 -0.24004 0.00000 0.00000 0.00000 0.00000 -0.24004 D75 -0.09099 -0.00000 0.00000 -0.00003 -0.00003 -0.09102 D76 3.02349 -0.00000 0.00000 -0.00002 -0.00002 3.02347 D77 1.24802 -0.00000 0.00000 -0.00003 -0.00003 1.24800 D78 -1.92068 -0.00000 0.00000 -0.00002 -0.00002 -1.92071 D79 -2.68761 0.00000 0.00000 -0.00002 -0.00002 -2.68764 D80 0.42687 0.00000 0.00000 -0.00002 -0.00002 0.42685 D81 0.00533 -0.00000 0.00000 0.00000 0.00000 0.00533 D82 -3.13557 0.00000 0.00000 -0.00000 -0.00000 -3.13557 D83 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D84 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D85 3.14092 0.00000 0.00000 0.00004 0.00004 3.14095 D86 -0.00069 0.00000 0.00000 0.00004 0.00004 -0.00065 D87 -0.00140 0.00000 0.00000 0.00004 0.00004 -0.00136 D88 3.14018 0.00000 0.00000 0.00004 0.00004 3.14022 D89 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D90 0.00021 0.00000 0.00000 0.00001 0.00001 0.00022 D91 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D92 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14136 D93 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D94 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D95 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D96 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D97 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D98 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D100 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D101 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D103 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D104 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D105 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 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 0.000114 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.311798D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733261 5.276115 7.319212 2 9 0 -1.124133 7.878230 3.771810 3 9 0 3.834217 9.718508 3.961277 4 8 0 3.139190 5.677385 4.877630 5 1 0 3.376299 5.429704 3.957931 6 7 0 5.318370 7.406738 0.969491 7 7 0 4.494914 6.002105 2.518941 8 7 0 4.996978 7.113160 3.110075 9 7 0 2.017024 7.547529 8.471829 10 7 0 -0.448322 9.374278 15.437627 11 6 0 4.707981 6.228384 1.237037 12 6 0 5.478143 7.936541 2.169336 13 6 0 4.934104 7.260043 4.554923 14 6 0 3.530502 6.987247 5.059302 15 6 0 2.380838 8.044480 4.920568 16 6 0 1.044650 7.520190 4.566568 17 6 0 0.090929 8.347701 4.105449 18 6 0 0.283504 9.778225 4.193634 19 6 0 1.558959 10.217513 4.182514 20 6 0 2.589599 9.395828 4.384399 21 6 0 3.039699 7.615089 6.291399 22 6 0 2.290619 6.927855 7.363305 23 6 0 1.090229 5.482062 8.895667 24 6 0 1.333300 6.743648 9.357393 25 6 0 0.942633 7.293550 10.668644 26 6 0 0.246431 6.522524 11.606328 27 6 0 -0.113440 7.052232 12.832476 28 6 0 0.221016 8.374227 13.142800 29 6 0 0.916227 9.154745 12.215235 30 6 0 1.270970 8.614278 10.991195 31 6 0 -0.149421 8.927600 14.412443 32 1 0 4.413031 5.519303 0.476851 33 1 0 5.925049 8.892386 2.399111 34 1 0 0.837737 6.466622 4.694957 35 1 0 -0.579366 10.398455 4.430167 36 1 0 3.646765 8.420261 6.691231 37 1 0 0.580725 4.667191 9.387382 38 1 0 -0.020624 5.496333 11.382915 39 1 0 -0.652565 6.446841 13.551701 40 1 0 1.175270 10.179268 12.456026 41 1 0 1.809419 9.212494 10.267281 42 1 0 5.278833 8.256622 4.810860 43 1 0 5.595458 6.522507 5.016077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245927 0.000000 3 F 5.951857 5.292235 0.000000 4 O 2.845870 4.923665 4.201600 0.000000 5 H 3.744512 5.126773 4.313182 0.981536 0.000000 6 N 7.596810 7.041388 4.061746 4.797191 4.075669 7 N 5.585373 6.055015 4.040855 2.739862 1.910401 8 N 5.634129 6.204129 2.977313 2.938890 2.485857 9 N 2.562883 5.662720 5.325450 4.204160 5.167986 10 N 9.352161 11.780753 12.254193 11.749502 12.726775 11 C 6.837296 6.569674 4.512861 4.002326 3.132815 12 C 6.900958 6.794216 3.014789 4.231943 3.728411 13 C 4.671473 6.139842 2.757938 2.414676 2.476550 14 C 3.356373 4.910917 2.959340 1.379081 1.913827 15 C 3.719770 3.692168 2.415558 2.485976 2.958828 16 C 3.617610 2.337403 3.602869 2.807096 3.190166 17 C 4.739215 1.344653 3.988998 4.125378 4.396603 18 C 5.669217 2.401948 3.558809 5.043776 5.341401 19 C 5.855481 3.583281 2.339818 4.857270 5.126039 20 C 5.130154 4.058346 1.353599 3.791061 4.065823 21 C 2.869491 4.873916 3.238070 2.400695 3.214697 22 C 1.743800 5.046046 4.663072 2.909008 3.875530 23 C 1.714969 6.074449 7.058693 4.514534 5.441516 24 C 2.543188 6.206850 6.649996 4.946355 5.920683 25 C 3.989215 7.223551 7.696132 6.400992 7.377691 26 C 4.705695 8.068212 9.029580 7.372767 8.335964 27 C 6.079554 9.154203 10.069319 8.703412 9.673077 28 C 6.767522 9.480025 9.958045 9.170699 10.148292 29 C 6.299393 8.779748 8.772703 8.418672 9.386743 30 C 4.984025 7.641845 7.563683 7.035003 8.002545 31 C 8.197058 10.736587 11.212572 10.596769 11.574230 32 H 7.352428 6.861594 5.487219 4.584159 3.633285 33 H 7.406476 7.252846 2.737594 4.923443 4.573424 34 H 3.017612 2.587232 4.482404 2.439867 2.839490 35 H 6.319271 2.661154 4.490200 6.026307 6.368577 36 H 3.733833 5.619455 3.028734 3.327183 4.060481 37 H 2.444679 6.689690 8.095902 5.282433 6.154315 38 H 4.431511 8.051092 9.368419 7.234358 8.165410 39 H 6.775448 9.895328 11.082024 9.497841 10.454987 40 H 7.123140 9.273491 8.913084 9.030837 9.981008 41 H 4.918536 7.251009 6.642405 6.581309 7.521470 42 H 5.267479 6.497751 2.223919 3.351864 3.512633 43 H 4.666314 6.967000 3.798552 2.601279 2.690457 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197791 6.630622 6.149569 0.000000 10 N 15.698819 14.237260 13.665009 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830938 15.431813 12 C 1.321305 2.197955 1.339576 7.200839 14.602658 13 C 3.608948 2.433212 1.453655 4.892254 12.323706 14 C 4.483191 2.890334 2.442517 3.774900 11.368315 15 C 4.964557 3.795843 3.315030 3.604271 10.971829 16 C 5.587175 4.289718 4.231777 4.024589 11.128635 17 C 6.168127 5.235829 5.155984 4.838945 11.391352 18 C 6.431868 5.899123 5.522092 5.126797 11.275022 19 C 5.688334 5.399719 4.754692 5.073150 11.463759 20 C 4.802528 4.315961 3.553864 4.522293 11.463127 21 C 5.792966 4.353252 3.768779 2.409295 9.945578 22 C 7.090661 5.402203 5.044669 1.299105 8.870257 23 C 9.187265 7.247411 7.169118 2.303203 7.766191 24 C 9.310068 7.570344 7.251762 1.377653 6.860294 25 C 10.641121 8.983551 8.579174 2.458622 5.385850 26 C 11.817305 10.044951 9.752069 3.743089 4.826389 27 C 13.052228 11.344985 10.983859 4.878467 3.505832 28 C 13.232857 11.694423 11.182829 5.072183 2.591206 29 C 12.202506 10.805751 10.184524 4.219951 3.506280 30 C 10.875392 9.433787 8.845820 2.835799 4.827455 31 C 14.591872 13.098998 12.550742 6.472169 1.157526 32 H 2.150522 2.099984 3.132928 8.589192 16.196246 33 H 2.149191 3.226975 2.128950 7.345692 14.520846 34 H 5.902457 4.280860 4.497682 4.101687 11.203275 35 H 7.463909 6.980615 6.605408 5.586059 11.055780 36 H 6.046470 4.896410 4.044287 2.566758 9.704604 37 H 10.040483 8.017378 8.055472 3.346273 7.734408 38 H 11.857230 9.960719 9.809706 4.102906 5.626906 39 H 13.960139 12.182616 11.890705 5.843229 3.488312 40 H 12.521689 11.278936 10.552406 4.848549 3.489126 41 H 10.100613 8.806546 8.111309 2.457409 5.644116 42 H 3.934461 3.309119 2.068724 4.954281 12.123433 43 H 4.151326 2.778076 2.083242 5.079181 12.380169 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481928 2.538632 0.000000 14 C 4.070876 3.611976 1.516218 0.000000 15 C 4.720402 4.144180 2.695961 1.568029 0.000000 16 C 5.116105 5.057265 3.898162 2.589648 1.478376 17 C 5.834077 5.739309 4.984112 3.819860 2.449499 18 C 6.396782 5.871444 5.300929 4.368287 2.816579 19 C 5.874123 4.961423 4.502990 3.884631 2.437680 20 C 4.942280 3.921698 3.176061 2.672463 1.468742 21 C 5.500244 4.800077 2.594258 1.467357 1.580395 22 C 6.622994 6.176979 3.871094 2.617111 2.687369 23 C 8.502925 8.397725 6.064541 4.789385 4.902353 24 C 8.808753 8.382772 6.024630 4.833282 4.740771 25 C 10.211152 9.655181 7.301407 6.185112 5.972663 26 C 11.292215 10.882420 8.499442 7.339253 7.181324 27 C 12.584872 12.072711 9.697358 8.585148 8.354894 28 C 12.902894 12.175625 9.859322 8.844170 8.507564 29 C 11.977554 11.100233 8.855146 7.920849 7.522628 30 C 10.613629 9.797184 7.528486 6.552867 6.197498 31 C 14.299351 13.510934 11.215778 10.236603 9.862951 32 H 1.080589 3.137197 4.464567 4.892092 5.500268 33 H 3.150964 1.079889 2.879938 4.054630 4.431492 34 H 5.195455 5.483867 4.174848 2.766727 2.218490 35 H 7.452624 6.918511 6.345356 5.378026 3.813726 36 H 5.973167 4.902597 2.750847 2.174911 2.208852 37 H 9.268208 9.315231 7.001960 5.728535 5.882084 38 H 11.217595 11.003685 8.618670 7.404147 7.349966 39 H 13.432577 13.013955 10.621402 9.482138 9.287112 40 H 12.407870 11.373677 9.223781 8.393310 7.924257 41 H 9.942428 8.981331 6.797555 5.919197 5.502555 42 H 4.148714 2.668300 1.085132 2.174787 2.907819 43 H 3.892977 3.180753 1.092709 2.117049 3.557992 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743038 4.083673 3.662321 2.647691 22 C 3.118499 4.179500 4.711681 4.634070 3.879970 23 C 4.785096 5.670685 6.420042 6.697612 6.157696 24 C 4.861927 5.630220 6.080718 6.236828 5.774341 25 C 6.107135 6.701653 6.966621 7.141379 6.828163 26 C 7.154768 7.721310 8.096233 8.395754 8.118039 27 C 8.359748 8.825021 9.067425 9.361504 9.174359 28 C 8.657915 9.038325 9.058845 9.245242 9.130358 29 C 7.822427 8.191523 8.070635 8.128172 8.011260 30 C 6.521049 6.991212 6.966828 7.000816 6.782282 31 C 10.017378 10.326092 10.263286 10.451501 10.405918 32 H 5.663508 6.312457 7.000420 6.629543 5.798386 33 H 5.513537 6.102887 5.985988 4.898901 3.914084 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324108 36 H 3.477833 4.397215 4.403814 3.725950 2.718603 37 H 5.620950 6.456382 7.292875 7.671614 7.171152 38 H 7.189811 7.816921 8.373342 8.753879 8.426064 39 H 9.206804 9.664250 9.977363 10.338785 10.161082 40 H 8.326542 8.617573 8.320049 8.282492 8.231966 41 H 5.995573 6.455172 6.287898 6.172291 5.937221 42 H 4.304686 5.236434 5.258284 4.251749 2.951549 43 H 4.680522 5.870300 6.284343 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615456 2.219634 1.365237 0.000000 25 C 4.864294 3.588323 2.539039 1.474582 0.000000 26 C 6.102828 4.727181 3.023613 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269106 2.794645 29 C 6.478542 5.512641 4.953625 3.762260 2.420059 30 C 5.120045 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722895 6.621425 5.702775 4.228325 32 H 6.331455 7.342472 9.050904 9.478807 10.911657 33 H 5.010652 6.458459 8.786981 8.609234 9.786007 34 H 2.952327 3.073058 4.321930 4.696875 6.031563 35 H 4.930410 5.374493 6.848296 6.425999 7.132707 36 H 1.084756 2.125580 4.475313 3.907885 4.939800 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852665 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457907 3.726151 4.039144 2.673909 2.143539 42 H 2.759942 4.148496 6.475202 6.207035 7.351447 43 H 3.058118 4.073788 6.035796 6.087850 7.361712 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452467 1.433680 2.452534 3.717609 32 H 11.926116 13.247651 13.643673 12.776295 11.401879 33 H 11.074104 12.194450 12.175029 11.023312 9.775567 34 H 6.936845 8.213823 8.682473 7.986660 6.666538 35 H 8.197687 9.056108 8.980427 8.024394 7.046568 36 H 6.270714 7.329770 7.304835 6.205637 4.916476 37 H 2.911655 4.247229 5.289109 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631949 9.740302 9.747644 8.640817 7.374783 43 H 8.487844 9.693720 9.917515 8.980632 7.666729 31 32 33 34 35 31 C 0.000000 32 H 15.054340 0.000000 33 H 13.461819 4.166409 0.000000 34 H 10.072756 5.610041 6.085720 0.000000 35 H 10.099213 8.022397 6.978599 4.187792 0.000000 36 H 8.618906 6.900813 4.882189 3.961370 5.185156 37 H 6.628381 9.737054 9.759611 5.032182 7.665976 38 H 4.579107 11.772852 11.295704 6.812270 8.525474 39 H 2.673611 14.052483 13.176721 8.981275 9.940976 40 H 2.673770 13.255150 11.196339 8.609986 8.218346 41 H 4.593538 10.782901 8.885324 6.287668 6.417530 42 H 11.050183 5.198669 2.576495 4.789663 6.249069 43 H 11.272967 4.796783 3.545909 4.768874 7.314009 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634078 2.243045 0.000000 39 H 8.333348 4.693582 2.450806 0.000000 40 H 6.514235 6.336644 4.950920 4.297964 0.000000 41 H 4.097757 4.789958 4.289936 4.949507 2.475359 42 H 2.495239 7.476683 8.882305 10.717234 8.887315 43 H 3.194529 6.906378 8.551610 10.578299 9.394829 41 42 43 41 H 0.000000 42 H 6.536287 0.000000 43 H 7.010368 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202185 0.0637650 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4147675695 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000025 0.000016 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1912. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3308 319. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1912. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2312 1533. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001010 -0.000000076 -0.000000464 2 9 0.000000766 0.000001939 -0.000000385 3 9 0.000001186 -0.000000145 0.000000711 4 8 -0.000000476 0.000000077 -0.000000316 5 1 -0.000000346 -0.000000003 -0.000000193 6 7 0.000000839 -0.000000013 0.000000039 7 7 0.000000385 0.000000103 0.000000082 8 7 0.000000396 -0.000000495 0.000000421 9 7 -0.000000507 -0.000000208 -0.000000033 10 7 -0.000000525 -0.000000832 -0.000000596 11 6 0.000000257 -0.000000177 0.000000413 12 6 0.000000719 -0.000000549 0.000000947 13 6 0.000000127 -0.000000635 0.000000249 14 6 -0.000000065 -0.000000279 0.000000041 15 6 0.000000900 0.000000418 0.000000039 16 6 0.000000102 0.000000966 -0.000000225 17 6 0.000000534 0.000001471 -0.000000313 18 6 0.000001370 0.000001158 0.000000175 19 6 0.000001446 0.000000770 0.000000438 20 6 0.000001203 0.000000423 0.000000282 21 6 0.000000322 -0.000000312 0.000000304 22 6 -0.000000354 -0.000000109 -0.000000055 23 6 -0.000000995 0.000000141 -0.000000624 24 6 -0.000000771 -0.000000117 -0.000000264 25 6 -0.000000712 -0.000000180 -0.000000259 26 6 -0.000001139 -0.000000065 -0.000000660 27 6 -0.000001218 -0.000000207 -0.000000459 28 6 -0.000000694 -0.000000560 -0.000000271 29 6 -0.000000148 -0.000000418 0.000000075 30 6 -0.000000230 -0.000000630 0.000000005 31 6 -0.000000840 -0.000000105 0.000000639 32 1 0.000000249 0.000000338 -0.000000100 33 1 0.000001230 -0.000000546 0.000000844 34 1 -0.000000085 0.000000805 -0.000000441 35 1 0.000001575 0.000001578 0.000000139 36 1 0.000000380 -0.000000520 0.000000413 37 1 -0.000001533 0.000000149 -0.000000823 38 1 -0.000001600 0.000000031 -0.000000749 39 1 -0.000001569 -0.000000120 -0.000000658 40 1 0.000000174 -0.000000667 0.000000375 41 1 0.000000163 -0.000000492 0.000000263 42 1 0.000000584 -0.000000878 0.000000638 43 1 -0.000000090 -0.000001028 0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001939 RMS 0.000000666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000589 RMS 0.000000100 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 108 201 DE= -1.46D-11 DEPred=-2.31D-11 R= 6.29D-01 Trust test= 6.29D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00281 0.00357 0.00440 0.00779 0.01021 Eigenvalues --- 0.01220 0.01538 0.01572 0.01685 0.01832 Eigenvalues --- 0.01874 0.01976 0.02035 0.02077 0.02116 Eigenvalues --- 0.02137 0.02170 0.02180 0.02191 0.02219 Eigenvalues --- 0.02228 0.02235 0.02287 0.02348 0.02451 Eigenvalues --- 0.02515 0.02567 0.02592 0.02658 0.02858 Eigenvalues --- 0.03664 0.04002 0.04521 0.05469 0.05657 Eigenvalues --- 0.05863 0.05974 0.06618 0.06732 0.07580 Eigenvalues --- 0.07779 0.08703 0.09194 0.10508 0.12688 Eigenvalues --- 0.13330 0.14687 0.15698 0.15895 0.15956 Eigenvalues --- 0.15998 0.16007 0.16023 0.16057 0.16127 Eigenvalues --- 0.16759 0.17825 0.20080 0.20688 0.21543 Eigenvalues --- 0.22028 0.22515 0.22913 0.23240 0.24012 Eigenvalues --- 0.24146 0.24356 0.24550 0.24685 0.24997 Eigenvalues --- 0.25248 0.25902 0.26304 0.27651 0.28542 Eigenvalues --- 0.29535 0.29828 0.31062 0.31960 0.32473 Eigenvalues --- 0.33171 0.33960 0.34490 0.35055 0.35165 Eigenvalues --- 0.35348 0.35391 0.35430 0.35480 0.35547 Eigenvalues --- 0.35616 0.35742 0.35875 0.36008 0.36060 Eigenvalues --- 0.36122 0.36218 0.36744 0.41000 0.42461 Eigenvalues --- 0.42758 0.44179 0.44592 0.46055 0.46688 Eigenvalues --- 0.46914 0.48184 0.48411 0.49391 0.50019 Eigenvalues --- 0.51274 0.51669 0.52479 0.52834 0.53943 Eigenvalues --- 0.55158 0.56609 0.57242 0.59466 0.60716 Eigenvalues --- 0.65001 0.67697 1.41226 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-1.74567204D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.80646491D-03 Quartic linear search produced a step of -0.31520. Iteration 1 RMS(Cart)= 0.00000957 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 -0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 -0.00000 0.00000 -0.00000 0.00000 2.55793 R5 1.85483 0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 0.00000 -0.00000 0.00000 -0.00000 2.60609 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 -0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 -0.00000 0.00000 -0.00000 2.45495 R14 2.60339 -0.00000 -0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 -0.00000 -0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96315 0.00000 -0.00000 -0.00000 -0.00000 2.96314 R22 2.77290 0.00000 -0.00000 0.00000 0.00000 2.77290 R23 2.79373 0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 0.00000 -0.00000 0.00000 -0.00000 2.77552 R25 2.98651 0.00000 0.00000 0.00000 0.00000 2.98651 R26 2.54025 0.00000 -0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 -0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 -0.00000 -0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 -0.00000 -0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 -0.00000 -0.00000 0.00000 -0.00000 2.51989 R32 2.79168 0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 -0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 -0.00000 -0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64280 0.00000 -0.00000 0.00000 -0.00000 2.64280 R42 2.04793 0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 -0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 -0.00000 0.00000 0.00000 2.70926 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 -0.00000 0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55365 -0.00000 -0.00000 -0.00000 -0.00000 1.55365 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 -0.00000 -0.00000 -0.00000 -0.00000 1.79679 A4 1.79617 0.00000 0.00000 0.00000 0.00000 1.79617 A5 1.90787 -0.00000 -0.00000 -0.00000 -0.00000 1.90787 A6 2.09492 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99788 -0.00000 0.00000 -0.00000 0.00000 1.99788 A10 2.15941 -0.00000 -0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 -0.00000 -0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 -0.00000 0.00000 -0.00000 -0.00000 1.93104 A16 1.88966 0.00000 0.00000 0.00000 0.00000 1.88966 A17 1.90191 -0.00000 -0.00000 0.00000 -0.00000 1.90191 A18 1.96153 -0.00000 -0.00000 -0.00000 -0.00000 1.96153 A19 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A20 1.90505 -0.00000 -0.00000 0.00000 -0.00000 1.90505 A21 1.97114 0.00000 0.00000 0.00000 0.00000 1.97115 A22 2.00502 0.00000 0.00000 0.00000 0.00000 2.00502 A23 2.00656 -0.00000 0.00000 -0.00000 0.00000 2.00656 A24 2.12703 -0.00000 -0.00000 -0.00000 -0.00000 2.12703 A25 2.10828 -0.00000 -0.00000 0.00000 -0.00000 2.10828 A26 2.03169 0.00000 0.00000 0.00000 0.00000 2.03169 A27 2.15129 -0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94695 -0.00000 -0.00000 -0.00000 -0.00000 1.94695 A29 2.08076 -0.00000 -0.00000 0.00000 -0.00000 2.08076 A30 2.10293 0.00000 0.00000 -0.00000 -0.00000 2.10293 A31 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A32 2.08294 -0.00000 -0.00000 -0.00000 -0.00000 2.08294 A33 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10749 -0.00000 0.00000 0.00000 0.00000 2.10749 A35 2.07240 0.00000 0.00000 0.00000 0.00000 2.07241 A36 2.08697 -0.00000 -0.00000 -0.00000 -0.00000 2.08697 A37 2.03479 0.00000 -0.00000 0.00000 -0.00000 2.03479 A38 2.06154 0.00000 0.00000 -0.00000 0.00000 2.06154 A39 2.17201 -0.00000 -0.00000 -0.00000 -0.00000 2.17201 A40 2.12803 0.00000 0.00000 -0.00000 0.00000 2.12803 A41 2.05346 0.00000 0.00000 0.00000 0.00000 2.05346 A42 2.11350 0.00000 0.00000 -0.00000 -0.00000 2.11350 A43 2.10873 -0.00000 -0.00000 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2.10873 A62 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.07288 -0.00000 -0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 0.00000 0.00000 -0.00000 0.00000 2.09030 A65 2.09876 0.00000 -0.00000 0.00000 0.00000 2.09876 A66 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A67 2.09400 -0.00000 -0.00000 -0.00000 -0.00000 2.09400 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09528 0.00000 -0.00000 0.00000 0.00000 2.09528 A70 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A71 2.09369 -0.00000 -0.00000 -0.00000 -0.00000 2.09369 A72 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 -0.00000 -0.00000 -0.00000 2.07645 A75 2.09790 -0.00000 -0.00000 -0.00000 -0.00000 2.09790 A76 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 A77 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00920 0.00000 -0.00000 0.00000 0.00000 0.00920 D2 3.12517 0.00000 -0.00000 0.00000 0.00000 3.12517 D3 -0.00783 -0.00000 0.00000 -0.00000 0.00000 -0.00783 D4 3.14006 -0.00000 0.00000 -0.00000 0.00000 3.14006 D5 -0.81325 0.00000 0.00001 -0.00000 0.00000 -0.81325 D6 1.73349 -0.00000 0.00001 -0.00000 0.00000 1.73350 D7 2.95448 0.00000 0.00001 -0.00000 0.00000 2.95449 D8 -0.00820 0.00000 -0.00000 0.00000 0.00000 -0.00820 D9 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D10 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D11 -3.13188 0.00000 0.00000 0.00000 0.00000 -3.13188 D12 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D13 3.12650 -0.00000 -0.00000 0.00000 -0.00000 3.12650 D14 0.00525 -0.00000 -0.00000 0.00000 -0.00000 0.00525 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00505 0.00000 -0.00000 0.00000 0.00000 -0.00505 D17 3.13461 -0.00000 -0.00000 -0.00000 -0.00000 3.13461 D18 -3.12953 0.00000 0.00000 -0.00000 0.00000 -3.12953 D19 0.01013 -0.00000 0.00000 -0.00000 -0.00000 0.01013 D20 -0.87098 -0.00000 -0.00001 -0.00000 -0.00001 -0.87099 D21 -3.02767 -0.00000 -0.00001 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0.00000 0.00000 0.00000 -0.03814 D40 -2.56369 -0.00000 0.00000 -0.00000 -0.00000 -2.56369 D41 2.45032 0.00000 0.00000 -0.00000 0.00000 2.45032 D42 -0.07523 0.00000 0.00000 -0.00000 -0.00000 -0.07523 D43 0.10053 -0.00000 -0.00000 -0.00000 -0.00000 0.10052 D44 2.67384 -0.00000 -0.00000 0.00000 -0.00000 2.67384 D45 -2.36174 -0.00000 -0.00000 -0.00000 -0.00000 -2.36174 D46 0.21157 -0.00000 0.00000 -0.00000 -0.00000 0.21157 D47 -2.85263 -0.00000 -0.00000 -0.00000 -0.00001 -2.85263 D48 0.30341 -0.00000 -0.00000 -0.00000 -0.00001 0.30340 D49 -0.25728 -0.00000 -0.00000 -0.00000 -0.00000 -0.25728 D50 2.89876 0.00000 -0.00000 -0.00000 -0.00000 2.89876 D51 2.32185 -0.00000 -0.00000 -0.00000 -0.00001 2.32185 D52 -0.80529 -0.00000 -0.00000 -0.00000 -0.00001 -0.80530 D53 0.03046 0.00000 0.00000 0.00000 0.00000 0.03046 D54 3.04216 0.00000 0.00000 0.00000 0.00001 3.04217 D55 -2.52106 -0.00000 0.00000 -0.00000 0.00000 -2.52106 D56 0.49064 0.00000 0.00000 0.00000 0.00000 0.49065 D57 1.19109 0.00000 0.00000 0.00000 0.00000 1.19109 D58 -2.08039 0.00000 0.00000 0.00000 0.00001 -2.08039 D59 -0.21495 -0.00000 0.00000 0.00000 0.00000 -0.21495 D60 -2.56676 0.00000 0.00000 0.00000 0.00000 -2.56675 D61 2.31334 -0.00000 -0.00000 -0.00000 -0.00000 2.31333 D62 -0.03847 -0.00000 -0.00000 -0.00000 -0.00000 -0.03847 D63 3.13312 0.00000 0.00000 0.00000 0.00000 3.13312 D64 -0.20402 0.00000 0.00000 0.00000 0.00000 -0.20402 D65 -0.02306 0.00000 0.00000 0.00000 0.00000 -0.02306 D66 2.92299 -0.00000 0.00000 -0.00000 -0.00000 2.92299 D67 -2.84909 -0.00000 0.00000 0.00000 0.00000 -2.84909 D68 0.46852 -0.00000 0.00000 0.00000 0.00000 0.46852 D69 0.48412 0.00000 0.00000 0.00000 0.00000 0.48412 D70 -2.48146 0.00000 0.00000 0.00000 0.00000 -2.48146 D71 -0.25695 -0.00000 -0.00000 -0.00000 -0.00000 -0.25695 D72 2.69625 -0.00000 -0.00000 -0.00000 -0.00000 2.69625 D73 2.76717 0.00000 -0.00000 0.00000 0.00000 2.76717 D74 -0.24004 -0.00000 -0.00000 -0.00000 -0.00000 -0.24004 D75 -0.09102 0.00000 0.00001 -0.00001 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0.00000 -3.14143 D94 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D95 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D96 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14123 0.00000 0.00000 -0.00000 0.00000 3.14123 D100 -0.00025 0.00000 0.00000 -0.00000 0.00000 -0.00025 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D103 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D104 0.00020 0.00000 0.00000 -0.00000 0.00000 0.00020 D105 0.00012 0.00000 -0.00000 0.00000 0.00000 0.00012 D106 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D108 -0.00022 0.00000 -0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.267482D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733264 5.276113 7.319211 2 9 0 -1.124135 7.878229 3.771827 3 9 0 3.834214 9.718510 3.961275 4 8 0 3.139196 5.677384 4.877629 5 1 0 3.376306 5.429701 3.957931 6 7 0 5.318360 7.406740 0.969486 7 7 0 4.494925 6.002100 2.518941 8 7 0 4.996978 7.113162 3.110072 9 7 0 2.017029 7.547527 8.471829 10 7 0 -0.448330 9.374282 15.437621 11 6 0 4.707985 6.228379 1.237037 12 6 0 5.478131 7.936546 2.169330 13 6 0 4.934106 7.260045 4.554920 14 6 0 3.530505 6.987246 5.059301 15 6 0 2.380841 8.044477 4.920569 16 6 0 1.044652 7.520188 4.566572 17 6 0 0.090928 8.347699 4.105461 18 6 0 0.283502 9.778223 4.193651 19 6 0 1.558957 10.217512 4.182526 20 6 0 2.589598 9.395828 4.384402 21 6 0 3.039704 7.615087 6.291399 22 6 0 2.290625 6.927853 7.363305 23 6 0 1.090230 5.482062 8.895665 24 6 0 1.333303 6.743647 9.357392 25 6 0 0.942633 7.293550 10.668642 26 6 0 0.246421 6.522529 11.606321 27 6 0 -0.113452 7.052237 12.832468 28 6 0 0.221013 8.374230 13.142795 29 6 0 0.916235 9.154743 12.215235 30 6 0 1.270979 8.614274 10.991196 31 6 0 -0.149426 8.927604 14.412438 32 1 0 4.413041 5.519293 0.476853 33 1 0 5.925026 8.892397 2.399102 34 1 0 0.837740 6.466619 4.694958 35 1 0 -0.579366 10.398452 4.430192 36 1 0 3.646769 8.420260 6.691230 37 1 0 0.580725 4.667191 9.387379 38 1 0 -0.020642 5.496340 11.382905 39 1 0 -0.652587 6.446850 13.551690 40 1 0 1.175285 10.179264 12.456030 41 1 0 1.809437 9.212488 10.267286 42 1 0 5.278831 8.256626 4.810855 43 1 0 5.595465 6.522512 5.016073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245919 0.000000 3 F 5.951858 5.292235 0.000000 4 O 2.845872 4.923668 4.201602 0.000000 5 H 3.744513 5.126783 4.313186 0.981536 0.000000 6 N 7.596808 7.041389 4.061745 4.797188 4.075666 7 N 5.585375 6.055033 4.040863 2.739863 1.910402 8 N 5.634130 6.204134 2.977315 2.938889 2.485856 9 N 2.562883 5.662711 5.325451 4.204160 5.167987 10 N 9.352161 11.780731 12.254191 11.749503 12.726776 11 C 6.837296 6.569687 4.512867 4.002325 3.132813 12 C 6.900957 6.794212 3.014784 4.231940 3.728409 13 C 4.671476 6.139844 2.757939 2.414676 2.476550 14 C 3.356374 4.910918 2.959342 1.379081 1.913828 15 C 3.719769 3.692168 2.415559 2.485976 2.958830 16 C 3.617606 2.337402 3.602869 2.807098 3.190171 17 C 4.739208 1.344653 3.988998 4.125380 4.396611 18 C 5.669209 2.401948 3.558809 5.043778 5.341409 19 C 5.855476 3.583281 2.339818 4.857272 5.126045 20 C 5.130152 4.058346 1.353599 3.791062 4.065827 21 C 2.869491 4.873914 3.238073 2.400695 3.214698 22 C 1.743800 5.046040 4.663073 2.909009 3.875531 23 C 1.714968 6.074434 7.058694 4.514535 5.441517 24 C 2.543188 6.206836 6.649996 4.946356 5.920684 25 C 3.989215 7.223533 7.696132 6.400993 7.377692 26 C 4.705695 8.068187 9.029579 7.372768 8.335966 27 C 6.079554 9.154177 10.069317 8.703413 9.673078 28 C 6.767523 9.480005 9.958044 9.170700 10.148294 29 C 6.299393 8.779734 8.772702 8.418672 9.386744 30 C 4.984025 7.641834 7.563683 7.035003 8.002545 31 C 8.197059 10.736566 11.212570 10.596770 11.574231 32 H 7.352429 6.861615 5.487227 4.584158 3.633284 33 H 7.406473 7.252833 2.737580 4.923439 4.573421 34 H 3.017609 2.587232 4.482404 2.439868 2.839494 35 H 6.319260 2.661154 4.490200 6.026308 6.368584 36 H 3.733834 5.619452 3.028737 3.327183 4.060482 37 H 2.444679 6.689675 8.095902 5.282434 6.154316 38 H 4.431512 8.051063 9.368417 7.234361 8.165411 39 H 6.775448 9.895298 11.082022 9.497843 10.454988 40 H 7.123140 9.273482 8.913083 9.030837 9.981008 41 H 4.918535 7.251005 6.642406 6.581308 7.521470 42 H 5.267481 6.497749 2.223918 3.351864 3.512633 43 H 4.666321 6.967004 3.798553 2.601281 2.690458 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197789 6.630624 6.149569 0.000000 10 N 15.698817 14.237263 13.665010 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431813 12 C 1.321305 2.197955 1.339576 7.200837 14.602656 13 C 3.608948 2.433211 1.453655 4.892255 12.323708 14 C 4.483189 2.890336 2.442517 3.774900 11.368315 15 C 4.964552 3.795849 3.315029 3.604270 10.971826 16 C 5.587171 4.289728 4.231778 4.024586 11.128628 17 C 6.168127 5.235845 5.155988 4.838936 11.391335 18 C 6.431871 5.899139 5.522096 5.126785 11.274999 19 C 5.688337 5.399733 4.754696 5.073142 11.463743 20 C 4.802527 4.315970 3.553865 4.522290 11.463120 21 C 5.792964 4.353255 3.768778 2.409295 9.945578 22 C 7.090659 5.402205 5.044669 1.299105 8.870257 23 C 9.187262 7.247413 7.169118 2.303202 7.766191 24 C 9.310066 7.570347 7.251762 1.377653 6.860294 25 C 10.641119 8.983554 8.579174 2.458622 5.385850 26 C 11.817303 10.044954 9.752071 3.743089 4.826389 27 C 13.052226 11.344988 10.983860 4.878467 3.505832 28 C 13.232855 11.694426 11.182829 5.072183 2.591206 29 C 12.202503 10.805753 10.184523 4.219951 3.506281 30 C 10.875390 9.433789 8.845819 2.835799 4.827456 31 C 14.591870 13.099001 12.550743 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589193 16.196248 33 H 2.149191 3.226975 2.128950 7.345687 14.520842 34 H 5.902451 4.280867 4.497681 4.101687 11.203271 35 H 7.463913 6.980632 6.605412 5.586043 11.055749 36 H 6.046470 4.896413 4.044288 2.566757 9.704604 37 H 10.040480 8.017380 8.055473 3.346273 7.734409 38 H 11.857229 9.960722 9.809709 4.102906 5.626906 39 H 13.960138 12.182619 11.890708 5.843229 3.488311 40 H 12.521687 11.278937 10.552404 4.848549 3.489127 41 H 10.100611 8.806547 8.111306 2.457408 5.644117 42 H 3.934462 3.309119 2.068723 4.954281 12.123435 43 H 4.151327 2.778072 2.083241 5.079183 12.380173 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070877 3.611973 1.516218 0.000000 15 C 4.720404 4.144173 2.695959 1.568028 0.000000 16 C 5.116110 5.057259 3.898162 2.589648 1.478376 17 C 5.834089 5.739304 4.984113 3.819861 2.449499 18 C 6.396796 5.871441 5.300930 4.368287 2.816579 19 C 5.874135 4.961420 4.502990 3.884631 2.437680 20 C 4.942287 3.921692 3.176061 2.672464 1.468742 21 C 5.500245 4.800074 2.594258 1.467357 1.580396 22 C 6.622995 6.176976 3.871095 2.617111 2.687369 23 C 8.502925 8.397723 6.064543 4.789386 4.902351 24 C 8.808754 8.382770 6.024632 4.833283 4.740769 25 C 10.211152 9.655179 7.301409 6.185112 5.972661 26 C 11.292215 10.882418 8.499446 7.339254 7.181320 27 C 12.584873 12.072709 9.697362 8.585149 8.354890 28 C 12.902894 12.175623 9.859323 8.844170 8.507562 29 C 11.977554 11.100230 8.855145 7.920849 7.522627 30 C 10.613629 9.797181 7.528485 6.552867 6.197498 31 C 14.299351 13.510932 11.215780 10.236604 9.862948 32 H 1.080589 3.137197 4.464567 4.892094 5.500273 33 H 3.150964 1.079889 2.879938 4.054625 4.431479 34 H 5.195457 5.483859 4.174847 2.766727 2.218490 35 H 7.452639 6.918508 6.345356 5.378025 3.813725 36 H 5.973169 4.902596 2.750847 2.174912 2.208852 37 H 9.268207 9.315230 7.001963 5.728536 5.882082 38 H 11.217595 11.003685 8.618676 7.404149 7.349961 39 H 13.432577 13.013954 10.621407 9.482139 9.287106 40 H 12.407871 11.373673 9.223779 8.393309 7.924257 41 H 9.942428 8.981326 6.797552 5.919196 5.502557 42 H 4.148715 2.668300 1.085132 2.174787 2.907815 43 H 3.892975 3.180755 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743036 4.083669 3.662318 2.647691 22 C 3.118497 4.179495 4.711673 4.634065 3.879968 23 C 4.785089 5.670674 6.420028 6.697603 6.157692 24 C 4.861922 5.630209 6.080703 6.236818 5.774337 25 C 6.107129 6.701639 6.966603 7.141366 6.828158 26 C 7.154758 7.721290 8.096209 8.395737 8.118032 27 C 8.359738 8.825001 9.067400 9.361486 9.174351 28 C 8.657908 9.038309 9.058824 9.245227 9.130351 29 C 7.822423 8.191513 8.070619 8.128160 8.011256 30 C 6.521046 6.991203 6.966815 7.000807 6.782279 31 C 10.017370 10.326075 10.263264 10.451485 10.405911 32 H 5.663518 6.312475 7.000440 6.629560 5.798396 33 H 5.513523 6.102873 5.985974 4.898886 3.914069 34 H 1.081343 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181819 1.088659 2.160210 3.324107 36 H 3.477832 4.397212 4.403809 3.725946 2.718603 37 H 5.620943 6.456369 7.292860 7.671604 7.171148 38 H 7.189799 7.816898 8.373315 8.753860 8.426055 39 H 9.206791 9.664226 9.977334 10.338765 10.161073 40 H 8.326541 8.617566 8.320037 8.282484 8.231964 41 H 5.995574 6.455169 6.287891 6.172286 5.937221 42 H 4.304683 5.236432 5.258280 4.251745 2.951545 43 H 4.680524 5.870302 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615456 2.219634 1.365237 0.000000 25 C 4.864293 3.588323 2.539039 1.474582 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447345 6.306965 5.211361 4.269106 2.794645 29 C 6.478541 5.512641 4.953625 3.762260 2.420059 30 C 5.120045 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331457 7.342474 9.050904 9.478808 10.911658 33 H 5.010646 6.458454 8.786977 8.609230 9.786002 34 H 2.952328 3.073058 4.321926 4.696872 6.031560 35 H 4.930404 5.374483 6.848278 6.425979 7.132683 36 H 1.084756 2.125580 4.475314 3.907886 4.939800 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.307000 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869495 5.064266 4.650159 3.401998 40 H 6.932080 6.144224 5.894670 4.629253 3.402385 41 H 4.457906 3.726151 4.039143 2.673908 2.143539 42 H 2.759941 4.148496 6.475204 6.207036 7.351448 43 H 3.058118 4.073790 6.035803 6.087854 7.361717 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716904 2.452468 1.433680 2.452535 3.717610 32 H 11.926117 13.247652 13.643675 12.776297 11.401880 33 H 11.074101 12.194447 12.175024 11.023306 9.775561 34 H 6.936838 8.213816 8.682470 7.986660 6.666538 35 H 8.197655 9.056074 8.980398 8.024372 7.046548 36 H 6.270715 7.329771 7.304835 6.205635 4.916475 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381991 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631952 9.740305 9.747645 8.640816 7.374782 43 H 8.487852 9.693728 9.917520 8.980632 7.666729 31 32 33 34 35 31 C 0.000000 32 H 15.054342 0.000000 33 H 13.461814 4.166409 0.000000 34 H 10.072753 5.610046 6.085707 0.000000 35 H 10.099182 8.022419 6.978585 4.187792 0.000000 36 H 8.618906 6.900816 4.882185 3.961370 5.185148 37 H 6.628382 9.737054 9.759608 5.032178 7.665956 38 H 4.579107 11.772852 11.295702 6.812261 8.525439 39 H 2.673611 14.052484 13.176718 8.981267 9.940938 40 H 2.673770 13.255152 11.196332 8.609988 8.218328 41 H 4.593538 10.782904 8.885316 6.287672 6.417520 42 H 11.050184 5.198669 2.576495 4.789661 6.249064 43 H 11.272972 4.796780 3.545913 4.768876 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545753 0.000000 38 H 6.634080 2.243046 0.000000 39 H 8.333349 4.693583 2.450806 0.000000 40 H 6.514233 6.336645 4.950920 4.297964 0.000000 41 H 4.097754 4.789958 4.289936 4.949507 2.475359 42 H 2.495238 7.476685 8.882310 10.717238 8.887312 43 H 3.194528 6.906385 8.551622 10.578309 9.394826 41 42 43 41 H 0.000000 42 H 6.536283 0.000000 43 H 7.010364 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202187 0.0637651 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4150396593 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2151. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1031 316. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2151. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2527 1753. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 A.U. after 4 cycles NFock= 4 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 -0.000000957 0.000000117 -0.000000540 2 9 0.000000485 0.000001859 -0.000000530 3 9 0.000001332 -0.000000116 0.000000645 4 8 -0.000000526 0.000000045 -0.000000254 5 1 -0.000000314 0.000000076 -0.000000175 6 7 0.000000923 -0.000000208 0.000000577 7 7 -0.000000098 -0.000000222 0.000000053 8 7 0.000000586 -0.000000387 0.000000361 9 7 -0.000000325 -0.000000241 -0.000000155 10 7 -0.000000632 -0.000000589 -0.000000085 11 6 0.000000420 0.000000156 0.000000072 12 6 0.000000855 -0.000000369 0.000000473 13 6 0.000000167 -0.000000621 0.000000487 14 6 -0.000000043 -0.000000216 0.000000092 15 6 0.000000384 0.000000385 0.000000067 16 6 0.000000411 0.000000868 -0.000000125 17 6 0.000000951 0.000001409 -0.000000104 18 6 0.000001280 0.000001224 0.000000052 19 6 0.000001532 0.000000762 0.000000377 20 6 0.000001084 0.000000285 0.000000520 21 6 0.000000197 -0.000000319 0.000000296 22 6 -0.000000413 -0.000000078 -0.000000124 23 6 -0.000001129 0.000000006 -0.000000535 24 6 -0.000000729 -0.000000086 -0.000000298 25 6 -0.000000716 -0.000000213 -0.000000231 26 6 -0.000001242 -0.000000105 -0.000000495 27 6 -0.000001097 -0.000000205 -0.000000458 28 6 -0.000000681 -0.000000420 -0.000000166 29 6 -0.000000276 -0.000000529 0.000000104 30 6 -0.000000191 -0.000000414 0.000000093 31 6 -0.000000659 -0.000000503 -0.000000152 32 1 0.000000181 0.000000346 -0.000000021 33 1 0.000001262 -0.000000702 0.000000839 34 1 -0.000000078 0.000001018 -0.000000466 35 1 0.000001510 0.000001602 0.000000098 36 1 0.000000415 -0.000000607 0.000000380 37 1 -0.000001561 0.000000139 -0.000000807 38 1 -0.000001540 0.000000019 -0.000000739 39 1 -0.000001487 -0.000000150 -0.000000657 40 1 0.000000128 -0.000000653 0.000000322 41 1 0.000000071 -0.000000483 0.000000243 42 1 0.000000670 -0.000000846 0.000000603 43 1 -0.000000153 -0.000001036 0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001859 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000059 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 108 202 DE= -1.14D-11 DEPred=-2.27D-11 R= 5.01D-01 Trust test= 5.01D-01 RLast= 3.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00226 0.00297 0.00417 0.00783 0.01023 Eigenvalues --- 0.01221 0.01532 0.01570 0.01687 0.01832 Eigenvalues --- 0.01875 0.01977 0.02043 0.02079 0.02116 Eigenvalues --- 0.02138 0.02170 0.02180 0.02193 0.02220 Eigenvalues --- 0.02228 0.02235 0.02287 0.02352 0.02448 Eigenvalues --- 0.02515 0.02567 0.02595 0.02658 0.02860 Eigenvalues --- 0.03630 0.03988 0.04455 0.05496 0.05653 Eigenvalues --- 0.05905 0.05980 0.06609 0.06732 0.07588 Eigenvalues --- 0.07792 0.08722 0.09194 0.10528 0.12662 Eigenvalues --- 0.13323 0.14719 0.15748 0.15896 0.15964 Eigenvalues --- 0.15998 0.16007 0.16023 0.16056 0.16130 Eigenvalues --- 0.16861 0.17845 0.20095 0.20821 0.21585 Eigenvalues --- 0.22027 0.22531 0.22913 0.23287 0.24012 Eigenvalues --- 0.24156 0.24361 0.24570 0.24683 0.24996 Eigenvalues --- 0.25259 0.25905 0.26320 0.27676 0.28574 Eigenvalues --- 0.29564 0.29830 0.31047 0.31984 0.32468 Eigenvalues --- 0.33171 0.33964 0.34502 0.35055 0.35166 Eigenvalues --- 0.35349 0.35391 0.35431 0.35480 0.35547 Eigenvalues --- 0.35616 0.35749 0.35881 0.36008 0.36061 Eigenvalues --- 0.36132 0.36228 0.36752 0.41002 0.42465 Eigenvalues --- 0.42758 0.44229 0.44592 0.46056 0.46739 Eigenvalues --- 0.46917 0.48184 0.48411 0.49391 0.50069 Eigenvalues --- 0.51294 0.51742 0.52467 0.52827 0.53933 Eigenvalues --- 0.55309 0.56703 0.57222 0.59493 0.60743 Eigenvalues --- 0.65013 0.67697 1.42156 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-6.54522947D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.89456 0.10544 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000801 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 -0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R4 2.55793 0.00000 -0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 -0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 -0.00000 0.00000 -0.00000 0.00000 2.60609 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 -0.00000 0.00000 0.00000 2.49691 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00000 -0.00000 0.00000 2.53143 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 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-0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 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 0.000038 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-7.757863D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733270 5.276112 7.319214 2 9 0 -1.124134 7.878237 3.771820 3 9 0 3.834218 9.718509 3.961276 4 8 0 3.139189 5.677386 4.877628 5 1 0 3.376300 5.429703 3.957930 6 7 0 5.318365 7.406735 0.969488 7 7 0 4.494918 6.002100 2.518941 8 7 0 4.996977 7.113159 3.110073 9 7 0 2.017023 7.547529 8.471827 10 7 0 -0.448329 9.374279 15.437623 11 6 0 4.707982 6.228378 1.237037 12 6 0 5.478137 7.936540 2.169333 13 6 0 4.934104 7.260042 4.554921 14 6 0 3.530502 6.987246 5.059301 15 6 0 2.380840 8.044481 4.920569 16 6 0 1.044650 7.520193 4.566571 17 6 0 0.090929 8.347706 4.105456 18 6 0 0.283506 9.778229 4.193643 19 6 0 1.558962 10.217516 4.182521 20 6 0 2.589601 9.395830 4.384401 21 6 0 3.039701 7.615088 6.291399 22 6 0 2.290621 6.927854 7.363305 23 6 0 1.090236 5.482059 8.895669 24 6 0 1.333302 6.743647 9.357392 25 6 0 0.942632 7.293550 10.668643 26 6 0 0.246430 6.522524 11.606326 27 6 0 -0.113442 7.052232 12.832473 28 6 0 0.221012 8.374228 13.142797 29 6 0 0.916223 9.154746 12.215232 30 6 0 1.270967 8.614278 10.991193 31 6 0 -0.149426 8.927601 14.412440 32 1 0 4.413035 5.519295 0.476852 33 1 0 5.925038 8.892388 2.399105 34 1 0 0.837737 6.466625 4.694958 35 1 0 -0.579362 10.398460 4.430180 36 1 0 3.646769 8.420259 6.691231 37 1 0 0.580736 4.667186 9.387385 38 1 0 -0.020624 5.496332 11.382914 39 1 0 -0.652568 6.446841 13.551699 40 1 0 1.175265 10.179269 12.456024 41 1 0 1.809417 9.212495 10.267279 42 1 0 5.278833 8.256622 4.810857 43 1 0 5.595459 6.522507 5.016075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245933 0.000000 3 F 5.951859 5.292235 0.000000 4 O 2.845870 4.923666 4.201600 0.000000 5 H 3.744512 5.126779 4.313184 0.981536 0.000000 6 N 7.596808 7.041390 4.061746 4.797188 4.075666 7 N 5.585372 6.055026 4.040860 2.739862 1.910401 8 N 5.634128 6.204132 2.977315 2.938889 2.485855 9 N 2.562883 5.662712 5.325451 4.204160 5.167987 10 N 9.352161 11.780740 12.254193 11.749503 12.726776 11 C 6.837295 6.569683 4.512865 4.002325 3.132812 12 C 6.900956 6.794214 3.014787 4.231940 3.728408 13 C 4.671471 6.139843 2.757938 2.414676 2.476549 14 C 3.356372 4.910918 2.959341 1.379081 1.913828 15 C 3.719773 3.692168 2.415558 2.485976 2.958830 16 C 3.617615 2.337403 3.602869 2.807096 3.190170 17 C 4.739220 1.344653 3.988998 4.125378 4.396609 18 C 5.669221 2.401948 3.558809 5.043776 5.341406 19 C 5.855485 3.583281 2.339818 4.857270 5.126042 20 C 5.130156 4.058346 1.353599 3.791061 4.065825 21 C 2.869491 4.873916 3.238072 2.400695 3.214698 22 C 1.743800 5.046043 4.663073 2.909009 3.875530 23 C 1.714969 6.074449 7.058695 4.514534 5.441516 24 C 2.543188 6.206843 6.649997 4.946356 5.920683 25 C 3.989215 7.223541 7.696133 6.400992 7.377692 26 C 4.705695 8.068203 9.029581 7.372767 8.335965 27 C 6.079554 9.154192 10.069320 8.703412 9.673078 28 C 6.767523 9.480013 9.958046 9.170700 10.148293 29 C 6.299394 8.779735 8.772703 8.418673 9.386744 30 C 4.984025 7.641833 7.563684 7.035003 8.002545 31 C 8.197059 10.736574 11.212573 10.596770 11.574231 32 H 7.352428 6.861607 5.487224 4.584158 3.633283 33 H 7.406473 7.252839 2.737587 4.923440 4.573421 34 H 3.017618 2.587232 4.482403 2.439867 2.839494 35 H 6.319275 2.661154 4.490200 6.026307 6.368582 36 H 3.733832 5.619454 3.028736 3.327183 4.060481 37 H 2.444679 6.689694 8.095904 5.282433 6.154315 38 H 4.431512 8.051084 9.368420 7.234359 8.165410 39 H 6.775448 9.895317 11.082025 9.497841 10.454987 40 H 7.123141 9.273477 8.913084 9.030838 9.981008 41 H 4.918536 7.250997 6.642405 6.581309 7.521471 42 H 5.267477 6.497750 2.223919 3.351864 3.512632 43 H 4.666311 6.967002 3.798553 2.601280 2.690457 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197791 6.630623 6.149570 0.000000 10 N 15.698819 14.237262 13.665011 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431814 12 C 1.321305 2.197955 1.339576 7.200839 14.602658 13 C 3.608948 2.433212 1.453655 4.892255 12.323708 14 C 4.483190 2.890335 2.442517 3.774900 11.368316 15 C 4.964556 3.795848 3.315031 3.604269 10.971827 16 C 5.587174 4.289725 4.231779 4.024584 11.128630 17 C 6.168128 5.235839 5.155987 4.838937 11.391342 18 C 6.431871 5.899133 5.522095 5.126789 11.275010 19 C 5.688337 5.399728 4.754695 5.073145 11.463752 20 C 4.802529 4.315968 3.553866 4.522290 11.463123 21 C 5.792966 4.353254 3.768779 2.409295 9.945578 22 C 7.090660 5.402204 5.044669 1.299105 8.870257 23 C 9.187263 7.247410 7.169116 2.303202 7.766191 24 C 9.310067 7.570345 7.251762 1.377653 6.860294 25 C 10.641121 8.983552 8.579174 2.458622 5.385850 26 C 11.817304 10.044952 9.752069 3.743089 4.826389 27 C 13.052227 11.344986 10.983859 4.878467 3.505832 28 C 13.232857 11.694425 11.182830 5.072183 2.591206 29 C 12.202506 10.805753 10.184525 4.219951 3.506280 30 C 10.875392 9.433789 8.845821 2.835799 4.827455 31 C 14.591872 13.099000 12.550743 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589193 16.196247 33 H 2.149191 3.226975 2.128950 7.345691 14.520846 34 H 5.902454 4.280865 4.497682 4.101683 11.203270 35 H 7.463913 6.980626 6.605411 5.586048 11.055764 36 H 6.046470 4.896412 4.044288 2.566759 9.704605 37 H 10.040480 8.017377 8.055471 3.346273 7.734409 38 H 11.857229 9.960719 9.809706 4.102906 5.626906 39 H 13.960139 12.182616 11.890706 5.843229 3.488312 40 H 12.521690 11.278938 10.552408 4.848550 3.489127 41 H 10.100614 8.806548 8.111310 2.457409 5.644116 42 H 3.934462 3.309119 2.068724 4.954283 12.123436 43 H 4.151327 2.778074 2.083241 5.079183 12.380171 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070877 3.611974 1.516218 0.000000 15 C 4.720405 4.144177 2.695960 1.568029 0.000000 16 C 5.116110 5.057262 3.898162 2.589648 1.478376 17 C 5.834085 5.739307 4.984113 3.819860 2.449499 18 C 6.396792 5.871443 5.300930 4.368287 2.816579 19 C 5.874131 4.961422 4.502990 3.884631 2.437679 20 C 4.942286 3.921696 3.176061 2.672463 1.468742 21 C 5.500245 4.800076 2.594258 1.467357 1.580395 22 C 6.622995 6.176978 3.871094 2.617111 2.687369 23 C 8.502924 8.397723 6.064539 4.789385 4.902354 24 C 8.808753 8.382771 6.024630 4.833282 4.740770 25 C 10.211152 9.655181 7.301408 6.185112 5.972662 26 C 11.292215 10.882419 8.499443 7.339253 7.181323 27 C 12.584872 12.072710 9.697360 8.585148 8.354893 28 C 12.902894 12.175625 9.859323 8.844170 8.507562 29 C 11.977555 11.100233 8.855147 7.920850 7.522626 30 C 10.613630 9.797184 7.528487 6.552867 6.197496 31 C 14.299352 13.510934 11.215779 10.236604 9.862949 32 H 1.080589 3.137197 4.464567 4.892094 5.500273 33 H 3.150964 1.079889 2.879938 4.054628 4.431486 34 H 5.195457 5.483863 4.174847 2.766727 2.218490 35 H 7.452634 6.918510 6.345356 5.378026 3.813725 36 H 5.973169 4.902597 2.750846 2.174911 2.208852 37 H 9.268206 9.315229 7.001958 5.728535 5.882086 38 H 11.217594 11.003684 8.618671 7.404147 7.349965 39 H 13.432577 13.013954 10.621403 9.482138 9.287110 40 H 12.407872 11.373678 9.223783 8.393310 7.924254 41 H 9.942429 8.981331 6.797556 5.919198 5.502553 42 H 4.148715 2.668300 1.085132 2.174787 2.907818 43 H 3.892976 3.180755 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772645 2.378497 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743038 4.083672 3.662320 2.647692 22 C 3.118498 4.179498 4.711678 4.634069 3.879969 23 C 4.785097 5.670686 6.420042 6.697613 6.157697 24 C 4.861924 5.630215 6.080712 6.236825 5.774340 25 C 6.107131 6.701646 6.966613 7.141374 6.828161 26 C 7.154764 7.721303 8.096225 8.395748 8.118037 27 C 8.359743 8.825013 9.067415 9.361498 9.174357 28 C 8.657910 9.038316 9.058834 9.245235 9.130355 29 C 7.822421 8.191513 8.070623 8.128164 8.011256 30 C 6.521043 6.991203 6.966817 7.000809 6.782279 31 C 10.017372 10.326082 10.263275 10.451494 10.405915 32 H 5.663515 6.312469 7.000433 6.629554 5.798394 33 H 5.513530 6.102880 5.985981 4.898894 3.914077 34 H 1.081342 2.108008 3.394880 3.853821 3.427202 35 H 3.307634 2.181819 1.088659 2.160210 3.324107 36 H 3.477832 4.397214 4.403812 3.725949 2.718603 37 H 5.620953 6.456385 7.292877 7.671616 7.171154 38 H 7.189808 7.816915 8.373335 8.753875 8.426062 39 H 9.206799 9.664242 9.977354 10.338779 10.161080 40 H 8.326536 8.617563 8.320036 8.282484 8.231963 41 H 5.995567 6.455163 6.287887 6.172284 5.937218 42 H 4.304684 5.236433 5.258283 4.251747 2.951547 43 H 4.680523 5.870301 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615456 2.219634 1.365237 0.000000 25 C 4.864294 3.588323 2.539039 1.474583 0.000000 26 C 6.102828 4.727181 3.023613 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269106 2.794645 29 C 6.478542 5.512641 4.953625 3.762260 2.420059 30 C 5.120045 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331457 7.342473 9.050903 9.478807 10.911657 33 H 5.010650 6.458456 8.786978 8.609233 9.786005 34 H 2.952328 3.073057 4.321932 4.696873 6.031560 35 H 4.930407 5.374489 6.848295 6.425991 7.132695 36 H 1.084756 2.125580 4.475313 3.907886 4.939801 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852665 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457907 3.726152 4.039144 2.673909 2.143539 42 H 2.759942 4.148497 6.475201 6.207036 7.351449 43 H 3.058117 4.073788 6.035794 6.087850 7.361714 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717610 32 H 11.926116 13.247651 13.643674 12.776297 11.401880 33 H 11.074103 12.194449 12.175028 11.023312 9.775566 34 H 6.936842 8.213819 8.682469 7.986656 6.666534 35 H 8.197675 9.056095 8.980412 8.024378 7.046553 36 H 6.270715 7.329772 7.304836 6.205638 4.916477 37 H 2.911656 4.247230 5.289109 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631951 9.740304 9.747646 8.640819 7.374785 43 H 8.487845 9.693722 9.917517 8.980634 7.666731 31 32 33 34 35 31 C 0.000000 32 H 15.054342 0.000000 33 H 13.461819 4.166409 0.000000 34 H 10.072752 5.610045 6.085713 0.000000 35 H 10.099197 8.022411 6.978592 4.187793 0.000000 36 H 8.618907 6.900815 4.882188 3.961370 5.185153 37 H 6.628382 9.737053 9.759608 5.032186 7.665977 38 H 4.579107 11.772852 11.295703 6.812268 8.525465 39 H 2.673611 14.052483 13.176720 8.981272 9.940963 40 H 2.673770 13.255152 11.196339 8.609982 8.218328 41 H 4.593538 10.782904 8.885323 6.287664 6.417516 42 H 11.050186 5.198669 2.576495 4.789662 6.249067 43 H 11.272970 4.796781 3.545912 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634079 2.243045 0.000000 39 H 8.333349 4.693583 2.450806 0.000000 40 H 6.514237 6.336645 4.950920 4.297965 0.000000 41 H 4.097758 4.789958 4.289936 4.949507 2.475359 42 H 2.495239 7.476682 8.882307 10.717236 8.887317 43 H 3.194527 6.906374 8.551611 10.578300 9.394831 41 42 43 41 H 0.000000 42 H 6.536290 0.000000 43 H 7.010370 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202185 0.0637650 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4147564115 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2842. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2467 2386. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2842. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2844 2665. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001057 0.000000076 -0.000000484 2 9 0.000000636 0.000001924 -0.000000470 3 9 0.000001410 -0.000000036 0.000000670 4 8 -0.000000432 0.000000056 -0.000000272 5 1 -0.000000364 0.000000021 -0.000000196 6 7 0.000000891 -0.000000055 0.000000458 7 7 0.000000144 -0.000000115 0.000000043 8 7 0.000000448 -0.000000367 0.000000387 9 7 -0.000000215 -0.000000260 -0.000000041 10 7 -0.000000630 -0.000000629 -0.000000182 11 6 0.000000286 -0.000000012 0.000000241 12 6 0.000000882 -0.000000464 0.000000566 13 6 0.000000200 -0.000000653 0.000000347 14 6 -0.000000152 -0.000000226 0.000000095 15 6 0.000000622 0.000000317 0.000000073 16 6 0.000000291 0.000000977 -0.000000161 17 6 0.000000741 0.000001221 -0.000000182 18 6 0.000001370 0.000001373 0.000000156 19 6 0.000001502 0.000000772 0.000000413 20 6 0.000000977 0.000000233 0.000000380 21 6 0.000000193 -0.000000242 0.000000168 22 6 -0.000000299 -0.000000104 -0.000000116 23 6 -0.000001120 0.000000081 -0.000000647 24 6 -0.000000782 -0.000000151 -0.000000240 25 6 -0.000000699 -0.000000209 -0.000000250 26 6 -0.000001173 -0.000000108 -0.000000565 27 6 -0.000001168 -0.000000060 -0.000000382 28 6 -0.000000724 -0.000000425 -0.000000088 29 6 -0.000000251 -0.000000525 0.000000205 30 6 -0.000000245 -0.000000499 0.000000046 31 6 -0.000000634 -0.000000500 -0.000000144 32 1 0.000000211 0.000000320 -0.000000045 33 1 0.000001238 -0.000000635 0.000000880 34 1 -0.000000086 0.000000931 -0.000000439 35 1 0.000001524 0.000001572 0.000000096 36 1 0.000000366 -0.000000560 0.000000418 37 1 -0.000001603 0.000000168 -0.000000807 38 1 -0.000001578 0.000000006 -0.000000767 39 1 -0.000001518 -0.000000126 -0.000000689 40 1 0.000000155 -0.000000690 0.000000330 41 1 0.000000134 -0.000000490 0.000000224 42 1 0.000000600 -0.000000855 0.000000622 43 1 -0.000000091 -0.000001052 0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001924 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000040 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 108 203 DE= 2.00D-11 DEPred=-7.76D-12 R=-2.58D+00 Trust test=-2.58D+00 RLast= 2.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00242 0.00302 0.00427 0.00783 0.01020 Eigenvalues --- 0.01221 0.01538 0.01589 0.01688 0.01833 Eigenvalues --- 0.01875 0.01978 0.02042 0.02079 0.02116 Eigenvalues --- 0.02138 0.02170 0.02180 0.02192 0.02220 Eigenvalues --- 0.02228 0.02235 0.02287 0.02352 0.02449 Eigenvalues --- 0.02516 0.02569 0.02594 0.02658 0.02860 Eigenvalues --- 0.03680 0.04000 0.04540 0.05489 0.05659 Eigenvalues --- 0.05899 0.05979 0.06618 0.06732 0.07588 Eigenvalues --- 0.07793 0.08716 0.09195 0.10523 0.12664 Eigenvalues --- 0.13330 0.14716 0.15739 0.15896 0.15963 Eigenvalues --- 0.15998 0.16007 0.16023 0.16056 0.16129 Eigenvalues --- 0.16836 0.17846 0.20090 0.20779 0.21573 Eigenvalues --- 0.22028 0.22543 0.22913 0.23272 0.24012 Eigenvalues --- 0.24151 0.24357 0.24559 0.24683 0.24998 Eigenvalues --- 0.25259 0.25905 0.26310 0.27722 0.28571 Eigenvalues --- 0.29561 0.29831 0.31046 0.31989 0.32468 Eigenvalues --- 0.33171 0.33964 0.34501 0.35055 0.35166 Eigenvalues --- 0.35349 0.35392 0.35431 0.35480 0.35547 Eigenvalues --- 0.35616 0.35748 0.35882 0.36008 0.36062 Eigenvalues --- 0.36139 0.36233 0.36750 0.41008 0.42468 Eigenvalues --- 0.42758 0.44213 0.44593 0.46057 0.46750 Eigenvalues --- 0.46917 0.48184 0.48413 0.49392 0.50079 Eigenvalues --- 0.51298 0.51739 0.52468 0.52834 0.53938 Eigenvalues --- 0.55321 0.56692 0.57223 0.59494 0.60746 Eigenvalues --- 0.65012 0.67699 1.41941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-2.82722044D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.42134160D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000788 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 -0.00000 0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 -0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 -0.00000 0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96314 -0.00000 0.00000 -0.00000 -0.00000 2.96314 R22 2.77290 -0.00000 0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 0.00000 0.00000 -0.00000 -0.00000 2.77552 R25 2.98651 0.00000 0.00000 0.00000 0.00000 2.98652 R26 2.54025 -0.00000 0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 -0.00000 0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 -0.00000 0.00000 0.00000 0.00000 2.05727 R31 2.51989 -0.00000 0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 -0.00000 0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55365 -0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 -0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79617 0.00000 0.00000 -0.00000 -0.00000 1.79617 A5 1.90787 0.00000 0.00000 0.00000 0.00000 1.90787 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99788 -0.00000 0.00000 0.00000 0.00000 1.99788 A10 2.15941 -0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88966 0.00000 0.00000 0.00000 0.00000 1.88966 A17 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A18 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A19 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A20 1.90505 0.00000 0.00000 -0.00000 -0.00000 1.90505 A21 1.97114 0.00000 0.00000 0.00000 0.00000 1.97115 A22 2.00502 -0.00000 0.00000 0.00000 0.00000 2.00502 A23 2.00656 0.00000 0.00000 0.00000 0.00000 2.00656 A24 2.12703 -0.00000 0.00000 -0.00000 -0.00000 2.12703 A25 2.10828 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0.00000 0.00000 -0.00000 -0.00000 -2.56369 D41 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 D42 -0.07523 0.00000 0.00000 0.00000 0.00000 -0.07523 D43 0.10053 -0.00000 0.00000 -0.00000 -0.00000 0.10052 D44 2.67384 -0.00000 0.00000 -0.00000 -0.00000 2.67384 D45 -2.36174 -0.00000 0.00000 -0.00000 -0.00000 -2.36174 D46 0.21157 -0.00000 0.00000 -0.00000 -0.00000 0.21157 D47 -2.85263 -0.00000 0.00000 -0.00000 -0.00000 -2.85263 D48 0.30340 -0.00000 0.00000 -0.00000 -0.00000 0.30340 D49 -0.25728 0.00000 0.00000 -0.00000 -0.00000 -0.25728 D50 2.89876 0.00000 0.00000 -0.00000 -0.00000 2.89875 D51 2.32185 -0.00000 0.00000 -0.00000 -0.00000 2.32185 D52 -0.80530 -0.00000 0.00000 -0.00000 -0.00000 -0.80530 D53 0.03046 -0.00000 0.00000 0.00000 0.00000 0.03046 D54 3.04216 0.00000 0.00000 0.00000 0.00000 3.04217 D55 -2.52106 -0.00000 0.00000 -0.00000 -0.00000 -2.52106 D56 0.49065 0.00000 0.00000 0.00000 0.00000 0.49065 D57 1.19109 -0.00000 0.00000 0.00000 0.00000 1.19109 D58 -2.08039 0.00000 0.00000 0.00000 0.00000 -2.08039 D59 -0.21495 -0.00000 0.00000 -0.00000 -0.00000 -0.21495 D60 -2.56676 -0.00000 0.00000 0.00000 0.00000 -2.56676 D61 2.31334 -0.00000 0.00000 -0.00000 -0.00000 2.31333 D62 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D63 3.13312 -0.00000 0.00000 -0.00000 -0.00000 3.13312 D64 -0.20402 -0.00000 0.00000 0.00000 0.00000 -0.20402 D65 -0.02306 -0.00000 0.00000 0.00000 0.00000 -0.02306 D66 2.92299 -0.00000 0.00000 0.00000 0.00000 2.92299 D67 -2.84909 0.00000 0.00000 0.00000 0.00000 -2.84909 D68 0.46852 -0.00000 0.00000 0.00000 0.00000 0.46852 D69 0.48412 0.00000 0.00000 0.00000 0.00000 0.48412 D70 -2.48146 0.00000 0.00000 0.00000 0.00000 -2.48146 D71 -0.25695 0.00000 0.00000 -0.00000 -0.00000 -0.25695 D72 2.69625 0.00000 0.00000 0.00000 0.00000 2.69625 D73 2.76717 0.00000 0.00000 0.00000 0.00000 2.76717 D74 -0.24004 -0.00000 0.00000 -0.00000 -0.00000 -0.24004 D75 -0.09101 -0.00000 0.00000 -0.00000 -0.00000 -0.09101 D76 3.02347 0.00000 0.00000 0.00000 0.00000 3.02347 D77 1.24800 -0.00000 0.00000 -0.00000 -0.00000 1.24800 D78 -1.92070 -0.00000 0.00000 0.00000 0.00000 -1.92070 D79 -2.68763 -0.00000 0.00000 -0.00000 -0.00000 -2.68763 D80 0.42685 -0.00000 0.00000 0.00000 0.00000 0.42685 D81 0.00533 0.00000 0.00000 -0.00000 -0.00000 0.00533 D82 -3.13557 -0.00000 0.00000 -0.00000 -0.00000 -3.13557 D83 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D84 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D85 3.14095 -0.00000 0.00000 -0.00001 -0.00001 3.14094 D86 -0.00065 -0.00000 0.00000 -0.00001 -0.00001 -0.00066 D87 -0.00136 -0.00000 0.00000 -0.00001 -0.00001 -0.00137 D88 3.14022 -0.00000 0.00000 -0.00001 -0.00001 3.14021 D89 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D90 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D91 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D92 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D93 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D94 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D95 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D96 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D97 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D98 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D100 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00024 D101 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D103 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D104 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D105 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.339330D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733270 5.276111 7.319213 2 9 0 -1.124136 7.878234 3.771831 3 9 0 3.834214 9.718512 3.961275 4 8 0 3.139192 5.677385 4.877625 5 1 0 3.376309 5.429701 3.957929 6 7 0 5.318358 7.406737 0.969485 7 7 0 4.494929 6.002095 2.518942 8 7 0 4.996978 7.113160 3.110071 9 7 0 2.017027 7.547527 8.471827 10 7 0 -0.448332 9.374282 15.437619 11 6 0 4.707987 6.228375 1.237037 12 6 0 5.478128 7.936545 2.169329 13 6 0 4.934105 7.260044 4.554919 14 6 0 3.530504 6.987246 5.059299 15 6 0 2.380841 8.044480 4.920570 16 6 0 1.044651 7.520191 4.566575 17 6 0 0.090927 8.347703 4.105465 18 6 0 0.283502 9.778227 4.193654 19 6 0 1.558958 10.217515 4.182529 20 6 0 2.589598 9.395830 4.384404 21 6 0 3.039705 7.615086 6.291398 22 6 0 2.290625 6.927852 7.363305 23 6 0 1.090235 5.482059 8.895667 24 6 0 1.333303 6.743646 9.357391 25 6 0 0.942632 7.293550 10.668641 26 6 0 0.246421 6.522528 11.606320 27 6 0 -0.113452 7.052237 12.832467 28 6 0 0.221012 8.374230 13.142794 29 6 0 0.916232 9.154743 12.215233 30 6 0 1.270977 8.614275 10.991195 31 6 0 -0.149428 8.927604 14.412436 32 1 0 4.413046 5.519288 0.476853 33 1 0 5.925020 8.892397 2.399100 34 1 0 0.837740 6.466622 4.694959 35 1 0 -0.579366 10.398457 4.430196 36 1 0 3.646772 8.420257 6.691230 37 1 0 0.580733 4.667187 9.387382 38 1 0 -0.020641 5.496339 11.382905 39 1 0 -0.652586 6.446849 13.551689 40 1 0 1.175281 10.179265 12.456027 41 1 0 1.809434 9.212488 10.267284 42 1 0 5.278832 8.256625 4.810854 43 1 0 5.595462 6.522511 5.016073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245925 0.000000 3 F 5.951860 5.292235 0.000000 4 O 2.845872 4.923666 4.201602 0.000000 5 H 3.744515 5.126788 4.313188 0.981536 0.000000 6 N 7.596807 7.041391 4.061748 4.797185 4.075663 7 N 5.585375 6.055041 4.040869 2.739863 1.910401 8 N 5.634129 6.204137 2.977319 2.938888 2.485853 9 N 2.562883 5.662706 5.325450 4.204161 5.167989 10 N 9.352161 11.780726 12.254189 11.749504 12.726778 11 C 6.837296 6.569694 4.512872 4.002323 3.132811 12 C 6.900955 6.794212 3.014785 4.231937 3.728405 13 C 4.671473 6.139844 2.757940 2.414676 2.476547 14 C 3.356373 4.910917 2.959343 1.379081 1.913828 15 C 3.719772 3.692168 2.415559 2.485976 2.958834 16 C 3.617611 2.337403 3.602869 2.807096 3.190176 17 C 4.739213 1.344653 3.988998 4.125379 4.396616 18 C 5.669214 2.401948 3.558809 5.043777 5.341413 19 C 5.855480 3.583281 2.339818 4.857271 5.126049 20 C 5.130155 4.058346 1.353599 3.791062 4.065830 21 C 2.869491 4.873914 3.238073 2.400695 3.214699 22 C 1.743800 5.046039 4.663074 2.909010 3.875532 23 C 1.714968 6.074438 7.058695 4.514536 5.441519 24 C 2.543188 6.206834 6.649996 4.946357 5.920685 25 C 3.989215 7.223530 7.696131 6.400994 7.377694 26 C 4.705695 8.068184 9.029578 7.372769 8.335968 27 C 6.079555 9.154174 10.069317 8.703415 9.673080 28 C 6.767523 9.480000 9.958043 9.170701 10.148295 29 C 6.299394 8.779729 8.772701 8.418673 9.386745 30 C 4.984025 7.641828 7.563682 7.035004 8.002547 31 C 8.197059 10.736560 11.212569 10.596771 11.574232 32 H 7.352429 6.861624 5.487233 4.584157 3.633282 33 H 7.406471 7.252829 2.737577 4.923437 4.573417 34 H 3.017614 2.587232 4.482403 2.439866 2.839499 35 H 6.319266 2.661155 4.490200 6.026307 6.368589 36 H 3.733833 5.619453 3.028738 3.327183 4.060482 37 H 2.444679 6.689680 8.095904 5.282435 6.154318 38 H 4.431512 8.051061 9.368417 7.234362 8.165413 39 H 6.775448 9.895295 11.082021 9.497844 10.454990 40 H 7.123140 9.273475 8.913082 9.030838 9.981009 41 H 4.918536 7.250999 6.642404 6.581309 7.521471 42 H 5.267479 6.497750 2.223919 3.351864 3.512631 43 H 4.666315 6.967003 3.798555 2.601282 2.690454 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197789 6.630626 6.149570 0.000000 10 N 15.698817 14.237264 13.665010 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830940 15.431814 12 C 1.321305 2.197955 1.339576 7.200836 14.602655 13 C 3.608948 2.433211 1.453655 4.892255 12.323708 14 C 4.483188 2.890338 2.442517 3.774900 11.368315 15 C 4.964554 3.795855 3.315032 3.604268 10.971824 16 C 5.587173 4.289736 4.231781 4.024582 11.128623 17 C 6.168130 5.235853 5.155991 4.838932 11.391329 18 C 6.431874 5.899148 5.522100 5.126782 11.274994 19 C 5.688340 5.399742 4.754700 5.073140 11.463739 20 C 4.802530 4.315978 3.553869 4.522288 11.463117 21 C 5.792964 4.353257 3.768779 2.409295 9.945578 22 C 7.090658 5.402207 5.044669 1.299105 8.870256 23 C 9.187262 7.247413 7.169118 2.303202 7.766191 24 C 9.310066 7.570348 7.251763 1.377653 6.860294 25 C 10.641119 8.983555 8.579175 2.458622 5.385850 26 C 11.817303 10.044955 9.752071 3.743089 4.826389 27 C 13.052225 11.344989 10.983861 4.878467 3.505831 28 C 13.232855 11.694427 11.182830 5.072183 2.591206 29 C 12.202504 10.805755 10.184524 4.219951 3.506280 30 C 10.875390 9.433791 8.845820 2.835799 4.827455 31 C 14.591870 13.099002 12.550743 6.472169 1.157525 32 H 2.150522 2.099984 3.132929 8.589195 16.196249 33 H 2.149191 3.226975 2.128950 7.345686 14.520841 34 H 5.902450 4.280873 4.497683 4.101683 11.203268 35 H 7.463917 6.980641 6.605416 5.586039 11.055743 36 H 6.046469 4.896414 4.044287 2.566759 9.704605 37 H 10.040479 8.017380 8.055473 3.346273 7.734409 38 H 11.857228 9.960723 9.809709 4.102906 5.626906 39 H 13.960137 12.182620 11.890708 5.843229 3.488311 40 H 12.521687 11.278939 10.552405 4.848549 3.489127 41 H 10.100611 8.806549 8.111308 2.457408 5.644116 42 H 3.934462 3.309119 2.068723 4.954282 12.123436 43 H 4.151328 2.778070 2.083241 5.079182 12.380172 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070877 3.611972 1.516218 0.000000 15 C 4.720409 4.144172 2.695960 1.568028 0.000000 16 C 5.116116 5.057258 3.898162 2.589647 1.478376 17 C 5.834096 5.739304 4.984114 3.819860 2.449499 18 C 6.396804 5.871441 5.300931 4.368287 2.816579 19 C 5.874143 4.961421 4.502991 3.884631 2.437679 20 C 4.942293 3.921693 3.176062 2.672464 1.468741 21 C 5.500246 4.800073 2.594257 1.467357 1.580396 22 C 6.622996 6.176976 3.871094 2.617111 2.687369 23 C 8.502925 8.397722 6.064541 4.789386 4.902352 24 C 8.808754 8.382769 6.024631 4.833283 4.740769 25 C 10.211153 9.655178 7.301409 6.185112 5.972660 26 C 11.292216 10.882418 8.499446 7.339254 7.181319 27 C 12.584873 12.072709 9.697362 8.585149 8.354889 28 C 12.902895 12.175623 9.859324 8.844171 8.507560 29 C 11.977556 11.100230 8.855146 7.920849 7.522625 30 C 10.613630 9.797181 7.528485 6.552867 6.197495 31 C 14.299352 13.510931 11.215779 10.236604 9.862946 32 H 1.080589 3.137197 4.464567 4.892095 5.500279 33 H 3.150964 1.079889 2.879938 4.054623 4.431476 34 H 5.195460 5.483857 4.174847 2.766726 2.218490 35 H 7.452647 6.918509 6.345357 5.378025 3.813725 36 H 5.973169 4.902595 2.750845 2.174911 2.208852 37 H 9.268207 9.315228 7.001961 5.728536 5.882084 38 H 11.217595 11.003684 8.618675 7.404149 7.349960 39 H 13.432578 13.013953 10.621407 9.482139 9.287105 40 H 12.407872 11.373673 9.223780 8.393309 7.924254 41 H 9.942430 8.981326 6.797552 5.919197 5.502554 42 H 4.148715 2.668300 1.085132 2.174787 2.907816 43 H 3.892974 3.180757 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411875 1.446119 0.000000 19 C 2.772645 2.378497 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743037 4.083670 3.662319 2.647692 22 C 3.118496 4.179494 4.711673 4.634065 3.879968 23 C 4.785091 5.670676 6.420031 6.697605 6.157693 24 C 4.861920 5.630207 6.080702 6.236817 5.774336 25 C 6.107126 6.701636 6.966600 7.141364 6.828156 26 C 7.154755 7.721287 8.096207 8.395735 8.118031 27 C 8.359735 8.824997 9.067397 9.361484 9.174350 28 C 8.657904 9.038305 9.058820 9.245224 9.130349 29 C 7.822419 8.191507 8.070614 8.128156 8.011253 30 C 6.521042 6.991198 6.966810 7.000803 6.782277 31 C 10.017366 10.326070 10.263259 10.451481 10.405909 32 H 5.663525 6.312485 7.000450 6.629569 5.798404 33 H 5.513520 6.102869 5.985970 4.898883 3.914066 34 H 1.081342 2.108008 3.394880 3.853821 3.427202 35 H 3.307634 2.181819 1.088659 2.160210 3.324107 36 H 3.477832 4.397213 4.403811 3.725948 2.718604 37 H 5.620946 6.456374 7.292865 7.671608 7.171150 38 H 7.189797 7.816896 8.373314 8.753860 8.426055 39 H 9.206789 9.664224 9.977332 10.338763 10.161071 40 H 8.326536 8.617560 8.320030 8.282479 8.231960 41 H 5.995569 6.455163 6.287885 6.172282 5.937217 42 H 4.304683 5.236432 5.258281 4.251746 2.951546 43 H 4.680524 5.870302 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615456 2.219634 1.365237 0.000000 25 C 4.864293 3.588323 2.539039 1.474582 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975516 4.405987 3.776835 2.419854 28 C 7.447345 6.306965 5.211361 4.269106 2.794645 29 C 6.478541 5.512641 4.953626 3.762260 2.420059 30 C 5.120045 4.128594 3.772887 2.484441 1.398630 31 C 8.822954 7.722895 6.621426 5.702775 4.228325 32 H 6.331459 7.342475 9.050905 9.478809 10.911659 33 H 5.010644 6.458452 8.786975 8.609228 9.786001 34 H 2.952328 3.073057 4.321928 4.696871 6.031557 35 H 4.930405 5.374483 6.848281 6.425978 7.132679 36 H 1.084756 2.125580 4.475313 3.907886 4.939801 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.307000 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064266 4.650159 3.401998 40 H 6.932080 6.144224 5.894670 4.629253 3.402385 41 H 4.457906 3.726151 4.039144 2.673908 2.143539 42 H 2.759941 4.148496 6.475203 6.207036 7.351449 43 H 3.058116 4.073788 6.035798 6.087852 7.361715 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452467 1.433680 2.452534 3.717609 32 H 11.926118 13.247653 13.643676 12.776299 11.401882 33 H 11.074100 12.194445 12.175023 11.023305 9.775560 34 H 6.936836 8.213814 8.682467 7.986656 6.666535 35 H 8.197652 9.056071 8.980393 8.024365 7.046543 36 H 6.270716 7.329772 7.304836 6.205637 4.916476 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631953 9.740306 9.747646 8.640817 7.374783 43 H 8.487850 9.693726 9.917518 8.980632 7.666728 31 32 33 34 35 31 C 0.000000 32 H 15.054343 0.000000 33 H 13.461813 4.166409 0.000000 34 H 10.072750 5.610051 6.085703 0.000000 35 H 10.099177 8.022430 6.978581 4.187793 0.000000 36 H 8.618907 6.900817 4.882184 3.961370 5.185151 37 H 6.628382 9.737054 9.759605 5.032182 7.665962 38 H 4.579107 11.772853 11.295701 6.812260 8.525438 39 H 2.673611 14.052485 13.176717 8.981265 9.940936 40 H 2.673770 13.255154 11.196331 8.609984 8.218321 41 H 4.593538 10.782906 8.885315 6.287668 6.417513 42 H 11.050185 5.198669 2.576495 4.789660 6.249065 43 H 11.272971 4.796779 3.545916 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634081 2.243046 0.000000 39 H 8.333350 4.693584 2.450806 0.000000 40 H 6.514235 6.336645 4.950920 4.297964 0.000000 41 H 4.097755 4.789958 4.289936 4.949507 2.475359 42 H 2.495237 7.476684 8.882311 10.717239 8.887313 43 H 3.194524 6.906379 8.551619 10.578306 9.394826 41 42 43 41 H 0.000000 42 H 6.536285 0.000000 43 H 7.010364 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202185 0.0637651 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4148819423 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2842. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1031 316. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2842. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1756 1314. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000962 0.000000098 -0.000000539 2 9 0.000000600 0.000001913 -0.000000474 3 9 0.000001293 -0.000000148 0.000000669 4 8 -0.000000446 -0.000000037 -0.000000214 5 1 -0.000000410 0.000000084 -0.000000227 6 7 0.000000912 -0.000000212 0.000000486 7 7 -0.000000080 -0.000000064 0.000000072 8 7 0.000000445 -0.000000444 0.000000416 9 7 -0.000000317 -0.000000218 -0.000000046 10 7 -0.000000624 -0.000000588 -0.000000085 11 6 0.000000406 0.000000132 0.000000081 12 6 0.000000922 -0.000000441 0.000000551 13 6 0.000000241 -0.000000636 0.000000415 14 6 0.000000087 -0.000000218 0.000000131 15 6 0.000000467 0.000000363 0.000000145 16 6 0.000000353 0.000000867 -0.000000178 17 6 0.000000799 0.000001417 -0.000000202 18 6 0.000001307 0.000001236 0.000000075 19 6 0.000001470 0.000000785 0.000000376 20 6 0.000001195 0.000000300 0.000000479 21 6 0.000000116 -0.000000249 0.000000171 22 6 -0.000000373 -0.000000154 -0.000000105 23 6 -0.000001156 0.000000045 -0.000000551 24 6 -0.000000712 -0.000000112 -0.000000304 25 6 -0.000000741 -0.000000217 -0.000000257 26 6 -0.000001140 -0.000000145 -0.000000498 27 6 -0.000001151 -0.000000318 -0.000000496 28 6 -0.000000661 -0.000000420 -0.000000203 29 6 -0.000000208 -0.000000469 0.000000019 30 6 -0.000000274 -0.000000403 0.000000022 31 6 -0.000000722 -0.000000442 0.000000016 32 1 0.000000181 0.000000333 -0.000000025 33 1 0.000001276 -0.000000673 0.000000853 34 1 -0.000000103 0.000000967 -0.000000426 35 1 0.000001531 0.000001584 0.000000083 36 1 0.000000360 -0.000000545 0.000000386 37 1 -0.000001549 0.000000155 -0.000000809 38 1 -0.000001525 0.000000027 -0.000000730 39 1 -0.000001495 -0.000000151 -0.000000640 40 1 0.000000129 -0.000000638 0.000000334 41 1 0.000000085 -0.000000496 0.000000256 42 1 0.000000607 -0.000000852 0.000000626 43 1 -0.000000132 -0.000001017 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001913 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000069 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 108 204 DE= -1.09D-11 DEPred=-4.34D-12 R= 2.52D+00 Trust test= 2.52D+00 RLast= 3.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00194 0.00294 0.00417 0.00802 0.01028 Eigenvalues --- 0.01223 0.01530 0.01571 0.01695 0.01832 Eigenvalues --- 0.01875 0.01977 0.02049 0.02079 0.02116 Eigenvalues --- 0.02138 0.02170 0.02181 0.02195 0.02220 Eigenvalues --- 0.02228 0.02235 0.02287 0.02353 0.02446 Eigenvalues --- 0.02518 0.02570 0.02598 0.02658 0.02864 Eigenvalues --- 0.03635 0.03986 0.04447 0.05525 0.05654 Eigenvalues --- 0.05928 0.05990 0.06607 0.06732 0.07592 Eigenvalues --- 0.07793 0.08734 0.09193 0.10539 0.12654 Eigenvalues --- 0.13323 0.14743 0.15775 0.15896 0.15970 Eigenvalues --- 0.15998 0.16008 0.16023 0.16055 0.16133 Eigenvalues --- 0.16921 0.17856 0.20111 0.20937 0.21637 Eigenvalues --- 0.22027 0.22547 0.22913 0.23339 0.24013 Eigenvalues --- 0.24164 0.24368 0.24600 0.24683 0.24996 Eigenvalues --- 0.25270 0.25905 0.26352 0.27689 0.28600 Eigenvalues --- 0.29584 0.29833 0.31050 0.31997 0.32470 Eigenvalues --- 0.33173 0.33967 0.34509 0.35055 0.35165 Eigenvalues --- 0.35349 0.35391 0.35431 0.35480 0.35546 Eigenvalues --- 0.35616 0.35752 0.35889 0.36009 0.36061 Eigenvalues --- 0.36146 0.36244 0.36752 0.41009 0.42469 Eigenvalues --- 0.42758 0.44261 0.44597 0.46056 0.46752 Eigenvalues --- 0.46917 0.48184 0.48411 0.49392 0.50098 Eigenvalues --- 0.51318 0.51789 0.52475 0.52832 0.53940 Eigenvalues --- 0.55418 0.56727 0.57234 0.59502 0.60758 Eigenvalues --- 0.65014 0.67698 1.42795 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-1.13644045D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.93933334D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003343 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 -0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 -0.00000 0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 -0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96314 0.00000 0.00000 0.00000 0.00000 2.96315 R22 2.77290 -0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 -0.00000 0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 -0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98652 0.00000 0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 -0.00000 0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 -0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 -0.00000 0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 0.00000 0.00000 0.00000 0.00000 2.51989 R32 2.79168 -0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64456 0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 0.00000 0.00000 2.70926 R45 2.61590 0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 -0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79617 -0.00000 0.00000 0.00000 0.00000 1.79617 A5 1.90787 -0.00000 0.00000 -0.00000 -0.00000 1.90787 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 0.00000 0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 -0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 -0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 -0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93104 0.00000 0.00000 -0.00000 -0.00000 1.93104 A16 1.88966 -0.00000 0.00000 -0.00000 -0.00000 1.88966 A17 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A18 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A19 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A20 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A21 1.97115 -0.00000 0.00000 -0.00000 -0.00000 1.97114 A22 2.00502 0.00000 0.00000 -0.00000 -0.00000 2.00502 A23 2.00656 0.00000 0.00000 -0.00000 -0.00000 2.00656 A24 2.12703 0.00000 0.00000 0.00000 0.00000 2.12703 A25 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A26 2.03169 -0.00000 0.00000 0.00000 0.00000 2.03169 A27 2.15129 0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94695 -0.00000 0.00000 0.00000 0.00000 1.94695 A29 2.08076 0.00000 0.00000 0.00000 0.00000 2.08076 A30 2.10293 -0.00000 0.00000 -0.00000 -0.00000 2.10293 A31 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A32 2.08294 0.00000 0.00000 0.00000 0.00000 2.08294 A33 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10749 -0.00000 0.00000 -0.00000 -0.00000 2.10749 A35 2.07241 -0.00000 0.00000 -0.00000 -0.00000 2.07240 A36 2.08697 0.00000 0.00000 0.00000 0.00000 2.08697 A37 2.03479 -0.00000 0.00000 0.00000 0.00000 2.03479 A38 2.06154 0.00000 0.00000 -0.00000 -0.00000 2.06154 A39 2.17201 -0.00000 0.00000 0.00000 0.00000 2.17201 A40 2.12803 -0.00000 0.00000 0.00000 0.00000 2.12803 A41 2.05346 -0.00000 0.00000 -0.00000 -0.00000 2.05346 A42 2.11350 -0.00000 0.00000 0.00000 0.00000 2.11350 A43 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A44 2.18930 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2.10157 A63 2.07288 -0.00000 0.00000 0.00000 0.00000 2.07288 A64 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A67 2.09400 -0.00000 0.00000 0.00000 0.00000 2.09400 A68 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 0.00000 0.00000 -0.00000 -0.00000 2.09528 A70 2.09017 -0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A72 2.09932 0.00000 0.00000 -0.00000 -0.00000 2.09932 A73 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A75 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A76 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00920 -0.00000 0.00000 0.00000 0.00000 0.00920 D2 3.12517 -0.00000 0.00000 -0.00000 -0.00000 3.12517 D3 -0.00783 0.00000 0.00000 -0.00000 -0.00000 -0.00783 D4 3.14006 0.00000 0.00000 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1.18543 D23 2.25194 0.00000 0.00000 0.00003 0.00003 2.25197 D24 0.09525 0.00000 0.00000 0.00003 0.00003 0.09528 D25 -1.97485 0.00000 0.00000 0.00003 0.00003 -1.97482 D26 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D27 -3.12538 0.00000 0.00000 0.00000 0.00000 -3.12538 D28 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D29 -3.14060 -0.00000 0.00000 0.00000 0.00000 -3.14060 D30 1.15002 0.00000 0.00000 0.00001 0.00001 1.15003 D31 -1.34979 -0.00000 0.00000 0.00001 0.00001 -1.34978 D32 -2.65835 -0.00000 0.00000 0.00001 0.00001 -2.65834 D33 -3.01849 0.00000 0.00000 0.00001 0.00001 -3.01849 D34 0.76488 0.00000 0.00000 0.00001 0.00001 0.76488 D35 -0.54368 0.00000 0.00000 0.00001 0.00001 -0.54367 D36 -0.92345 0.00000 0.00000 0.00001 0.00001 -0.92344 D37 2.85992 0.00000 0.00000 0.00001 0.00001 2.85993 D38 1.55136 0.00000 0.00000 0.00001 0.00001 1.55137 D39 -0.03814 -0.00000 0.00000 -0.00001 -0.00001 -0.03814 D40 -2.56369 -0.00000 0.00000 0.00000 0.00000 -2.56369 D41 2.45032 -0.00000 0.00000 -0.00001 -0.00001 2.45032 D42 -0.07523 -0.00000 0.00000 -0.00000 -0.00000 -0.07523 D43 0.10052 0.00000 0.00000 0.00001 0.00001 0.10053 D44 2.67384 0.00000 0.00000 0.00000 0.00000 2.67384 D45 -2.36174 0.00000 0.00000 0.00001 0.00001 -2.36174 D46 0.21157 0.00000 0.00000 0.00000 0.00000 0.21157 D47 -2.85263 0.00000 0.00000 0.00001 0.00001 -2.85262 D48 0.30340 0.00000 0.00000 0.00001 0.00001 0.30341 D49 -0.25728 0.00000 0.00000 0.00000 0.00000 -0.25728 D50 2.89875 0.00000 0.00000 0.00000 0.00000 2.89876 D51 2.32185 0.00000 0.00000 0.00001 0.00001 2.32186 D52 -0.80530 0.00000 0.00000 0.00001 0.00001 -0.80529 D53 0.03046 -0.00000 0.00000 -0.00001 -0.00001 0.03045 D54 3.04217 -0.00000 0.00000 -0.00001 -0.00001 3.04216 D55 -2.52106 0.00000 0.00000 -0.00000 -0.00000 -2.52106 D56 0.49065 -0.00000 0.00000 -0.00000 -0.00000 0.49064 D57 1.19109 -0.00000 0.00000 -0.00001 -0.00001 1.19108 D58 -2.08039 -0.00000 0.00000 -0.00001 -0.00001 -2.08040 D59 -0.21495 0.00000 0.00000 -0.00000 -0.00000 -0.21495 D60 -2.56676 0.00000 0.00000 -0.00000 -0.00000 -2.56676 D61 2.31333 0.00000 0.00000 0.00001 0.00001 2.31334 D62 -0.03847 0.00000 0.00000 0.00001 0.00001 -0.03846 D63 3.13312 -0.00000 0.00000 -0.00000 -0.00000 3.13311 D64 -0.20402 -0.00000 0.00000 -0.00000 -0.00000 -0.20402 D65 -0.02306 0.00000 0.00000 -0.00000 -0.00000 -0.02306 D66 2.92299 0.00000 0.00000 -0.00000 -0.00000 2.92299 D67 -2.84909 -0.00000 0.00000 -0.00000 -0.00000 -2.84909 D68 0.46852 -0.00000 0.00000 -0.00000 -0.00000 0.46852 D69 0.48412 -0.00000 0.00000 -0.00000 -0.00000 0.48412 D70 -2.48146 -0.00000 0.00000 -0.00000 -0.00000 -2.48146 D71 -0.25695 0.00000 0.00000 0.00000 0.00000 -0.25695 D72 2.69625 0.00000 0.00000 0.00000 0.00000 2.69625 D73 2.76717 -0.00000 0.00000 -0.00000 -0.00000 2.76717 D74 -0.24004 0.00000 0.00000 0.00000 0.00000 -0.24004 D75 -0.09101 0.00000 0.00000 -0.00002 -0.00002 -0.09103 D76 3.02347 -0.00000 0.00000 -0.00002 -0.00002 3.02345 D77 1.24800 0.00000 0.00000 -0.00002 -0.00002 1.24799 D78 -1.92070 -0.00000 0.00000 -0.00002 -0.00002 -1.92072 D79 -2.68763 0.00000 0.00000 -0.00001 -0.00001 -2.68764 D80 0.42685 0.00000 0.00000 -0.00002 -0.00002 0.42684 D81 0.00533 -0.00000 0.00000 0.00000 0.00000 0.00533 D82 -3.13557 0.00000 0.00000 -0.00000 -0.00000 -3.13557 D83 3.13994 -0.00000 0.00000 0.00000 0.00000 3.13995 D84 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D85 3.14094 0.00000 0.00000 0.00005 0.00005 3.14099 D86 -0.00066 0.00000 0.00000 0.00005 0.00005 -0.00061 D87 -0.00137 0.00000 0.00000 0.00005 0.00005 -0.00132 D88 3.14021 0.00000 0.00000 0.00005 0.00005 3.14026 D89 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14151 D90 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D91 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D92 -3.14136 0.00000 0.00000 0.00001 0.00001 -3.14136 D93 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D94 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D95 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D96 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D98 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D100 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D101 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D103 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D104 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D105 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.157959D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733235 5.276123 7.319205 2 9 0 -1.124126 7.878236 3.771779 3 9 0 3.834226 9.718504 3.961282 4 8 0 3.139183 5.677385 4.877634 5 1 0 3.376284 5.429707 3.957932 6 7 0 5.318388 7.406736 0.969501 7 7 0 4.494896 6.002114 2.518942 8 7 0 4.996978 7.113158 3.110083 9 7 0 2.017018 7.547530 8.471830 10 7 0 -0.448304 9.374270 15.437640 11 6 0 4.707975 6.228393 1.237040 12 6 0 5.478165 7.936532 2.169349 13 6 0 4.934102 7.260037 4.554931 14 6 0 3.530497 6.987246 5.059305 15 6 0 2.380836 8.044481 4.920565 16 6 0 1.044649 7.520193 4.566556 17 6 0 0.090934 8.347705 4.105426 18 6 0 0.283511 9.778228 4.193607 19 6 0 1.558967 10.217514 4.182498 20 6 0 2.589603 9.395828 4.384394 21 6 0 3.039689 7.615091 6.291399 22 6 0 2.290606 6.927858 7.363304 23 6 0 1.090209 5.482068 8.895663 24 6 0 1.333291 6.743650 9.357393 25 6 0 0.942631 7.293550 10.668648 26 6 0 0.246464 6.522511 11.606347 27 6 0 -0.113402 7.052217 12.832497 28 6 0 0.221025 8.374223 13.142808 29 6 0 0.916203 9.154753 12.215229 30 6 0 1.270940 8.614288 10.991186 31 6 0 -0.149407 8.927593 14.412454 32 1 0 4.413016 5.519320 0.476851 33 1 0 5.925088 8.892367 2.399129 34 1 0 0.837731 6.466627 4.694947 35 1 0 -0.579360 10.398462 4.430130 36 1 0 3.646754 8.420263 6.691232 37 1 0 0.580698 4.667199 9.387375 38 1 0 -0.020565 5.496311 11.382946 39 1 0 -0.652501 6.446816 13.551734 40 1 0 1.175224 10.179284 12.456011 41 1 0 1.809365 9.212513 10.267261 42 1 0 5.278834 8.256615 4.810871 43 1 0 5.595451 6.522498 5.016086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245926 0.000000 3 F 5.951853 5.292235 0.000000 4 O 2.845869 4.923664 4.201598 0.000000 5 H 3.744510 5.126757 4.313177 0.981536 0.000000 6 N 7.596813 7.041383 4.061744 4.797196 4.075676 7 N 5.585370 6.054985 4.040839 2.739860 1.910402 8 N 5.634130 6.204120 2.977308 2.938891 2.485861 9 N 2.562883 5.662741 5.325450 4.204158 5.167984 10 N 9.352161 11.780796 12.254197 11.749500 12.726773 11 C 6.837296 6.569649 4.512849 4.002329 3.132818 12 C 6.900963 6.794220 3.014794 4.231948 3.728418 13 C 4.671474 6.139839 2.757935 2.414676 2.476553 14 C 3.356373 4.910917 2.959337 1.379082 1.913826 15 C 3.719767 3.692168 2.415558 2.485976 2.958821 16 C 3.617607 2.337402 3.602869 2.807095 3.190153 17 C 4.739214 1.344653 3.988998 4.125377 4.396588 18 C 5.669217 2.401948 3.558809 5.043775 5.341388 19 C 5.855480 3.583281 2.339818 4.857269 5.126028 20 C 5.130151 4.058346 1.353598 3.791060 4.065815 21 C 2.869491 4.873919 3.238067 2.400694 3.214695 22 C 1.743799 5.046054 4.663069 2.909007 3.875527 23 C 1.714969 6.074462 7.058692 4.514533 5.441514 24 C 2.543188 6.206873 6.649995 4.946353 5.920680 25 C 3.989215 7.223582 7.696134 6.400990 7.377688 26 C 4.705694 8.068269 9.029586 7.372763 8.335961 27 C 6.079553 9.154260 10.069325 8.703409 9.673074 28 C 6.767522 9.480064 9.958048 9.170697 10.148290 29 C 6.299393 8.779765 8.772702 8.418671 9.386741 30 C 4.984025 7.641855 7.563681 7.035002 8.002543 31 C 8.197058 10.736628 11.212576 10.596767 11.574227 32 H 7.352427 6.861558 5.487204 4.584160 3.633286 33 H 7.406484 7.252865 2.737614 4.923450 4.573432 34 H 3.017607 2.587231 4.482404 2.439868 2.839480 35 H 6.319272 2.661153 4.490200 6.026307 6.368564 36 H 3.733834 5.619457 3.028729 3.327183 4.060481 37 H 2.444679 6.689701 8.095900 5.282431 6.154313 38 H 4.431511 8.051166 9.368426 7.234354 8.165406 39 H 6.775447 9.895399 11.082032 9.497837 10.454983 40 H 7.123141 9.273495 8.913081 9.030837 9.981006 41 H 4.918537 7.250997 6.642399 6.581309 7.521469 42 H 5.267480 6.497752 2.223918 3.351864 3.512636 43 H 4.666317 6.966997 3.798550 2.601276 2.690462 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197793 6.630616 6.149567 0.000000 10 N 15.698821 14.237254 13.665006 7.611655 0.000000 11 C 1.353763 1.319044 2.091559 7.830936 15.431811 12 C 1.321305 2.197955 1.339576 7.200842 14.602659 13 C 3.608948 2.433213 1.453656 4.892252 12.323702 14 C 4.483194 2.890328 2.442517 3.774899 11.368314 15 C 4.964559 3.795828 3.315028 3.604276 10.971838 16 C 5.587176 4.289696 4.231773 4.024601 11.128655 17 C 6.168122 5.235801 5.155976 4.838964 11.391386 18 C 6.431860 5.899094 5.522083 5.126817 11.275061 19 C 5.688327 5.399694 4.754684 5.073164 11.463787 20 C 4.802525 4.315941 3.553858 4.522300 11.463140 21 C 5.792968 4.353246 3.768778 2.409295 9.945579 22 C 7.090663 5.402198 5.044668 1.299105 8.870257 23 C 9.187268 7.247407 7.169117 2.303203 7.766191 24 C 9.310071 7.570339 7.251760 1.377653 6.860295 25 C 10.641124 8.983546 8.579171 2.458622 5.385850 26 C 11.817308 10.044945 9.752064 3.743089 4.826390 27 C 13.052230 11.344979 10.983854 4.878467 3.505833 28 C 13.232859 11.694418 11.182826 5.072183 2.591206 29 C 12.202508 10.805746 10.184524 4.219951 3.506280 30 C 10.875394 9.433783 8.845821 2.835799 4.827455 31 C 14.591874 13.098992 12.550739 6.472170 1.157526 32 H 2.150522 2.099984 3.132928 8.589187 16.196243 33 H 2.149191 3.226975 2.128950 7.345700 14.520852 34 H 5.902461 4.280844 4.497681 4.101697 11.203290 35 H 7.463900 6.980586 6.605398 5.586083 11.055831 36 H 6.046470 4.896406 4.044287 2.566755 9.704601 37 H 10.040486 8.017375 8.055472 3.346273 7.734409 38 H 11.857233 9.960712 9.809699 4.102906 5.626906 39 H 13.960142 12.182609 11.890699 5.843229 3.488312 40 H 12.521691 11.278931 10.552407 4.848550 3.489126 41 H 10.100615 8.806543 8.111312 2.457409 5.644116 42 H 3.934461 3.309119 2.068723 4.954278 12.123427 43 H 4.151324 2.778083 2.083242 5.079178 12.380160 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481928 2.538632 0.000000 14 C 4.070875 3.611980 1.516217 0.000000 15 C 4.720393 4.144188 2.695962 1.568029 0.000000 16 C 5.116091 5.057273 3.898162 2.589648 1.478376 17 C 5.834054 5.739313 4.984110 3.819860 2.449499 18 C 6.396757 5.871448 5.300928 4.368288 2.816579 19 C 5.874100 4.961427 4.502989 3.884630 2.437680 20 C 4.942264 3.921703 3.176060 2.672462 1.468742 21 C 5.500241 4.800081 2.594260 1.467357 1.580395 22 C 6.622992 6.176983 3.871094 2.617110 2.687370 23 C 8.502925 8.397729 6.064540 4.789385 4.902354 24 C 8.808752 8.382775 6.024627 4.833282 4.740775 25 C 10.211150 9.655184 7.301404 6.185111 5.972670 26 C 11.292214 10.882420 8.499433 7.339251 7.181338 27 C 12.584871 12.072711 9.697349 8.585146 8.354907 28 C 12.902891 12.175627 9.859317 8.844169 8.507572 29 C 11.977551 11.100237 8.855146 7.920850 7.522630 30 C 10.613626 9.797189 7.528488 6.552868 6.197498 31 C 14.299348 13.510936 11.215773 10.236603 9.862959 32 H 1.080589 3.137197 4.464568 4.892089 5.500254 33 H 3.150964 1.079889 2.879937 4.054639 4.431510 34 H 5.195446 5.483876 4.174848 2.766729 2.218490 35 H 7.452597 6.918514 6.345356 5.378027 3.813726 36 H 5.973164 4.902600 2.750849 2.174911 2.208851 37 H 9.268208 9.315235 7.001960 5.728535 5.882084 38 H 11.217594 11.003684 8.618656 7.404144 7.349983 39 H 13.432576 13.013954 10.621390 9.482135 9.287128 40 H 12.407867 11.373682 9.223785 8.393311 7.924255 41 H 9.942425 8.981337 6.797563 5.919199 5.502548 42 H 4.148714 2.668299 1.085132 2.174787 2.907822 43 H 3.892981 3.180748 1.092708 2.117049 3.557993 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378497 1.349031 0.000000 20 C 2.436816 2.723919 2.345356 1.333469 0.000000 21 C 2.638991 3.743041 4.083676 3.662322 2.647691 22 C 3.118504 4.179508 4.711689 4.634075 3.879971 23 C 4.785101 5.670696 6.420053 6.697619 6.157698 24 C 4.861939 5.630240 6.080739 6.236842 5.774347 25 C 6.107151 6.701680 6.966650 7.141399 6.828172 26 C 7.154797 7.721356 8.096282 8.395787 8.118057 27 C 8.359776 8.825067 9.067475 9.361539 9.174377 28 C 8.657934 9.038357 9.058881 9.245267 9.130370 29 C 7.822434 8.191538 8.070652 8.128184 8.011264 30 C 6.521052 6.991221 6.966840 7.000824 6.782284 31 C 10.017397 10.326125 10.263324 10.451528 10.405931 32 H 5.663487 6.312425 7.000385 6.629513 5.798365 33 H 5.513556 6.102906 5.986009 4.898921 3.914104 34 H 1.081342 2.108008 3.394880 3.853822 3.427203 35 H 3.307634 2.181818 1.088659 2.160210 3.324108 36 H 3.477833 4.397216 4.403817 3.725951 2.718602 37 H 5.620953 6.456390 7.292884 7.671619 7.171153 38 H 7.189850 7.816980 8.373402 8.753921 8.426087 39 H 9.206839 9.664306 9.977423 10.338827 10.161104 40 H 8.326542 8.617577 8.320054 8.282496 8.231966 41 H 5.995563 6.455162 6.287888 6.172283 5.937214 42 H 4.304687 5.236436 5.258287 4.251751 2.951551 43 H 4.680521 5.870298 6.284343 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615456 2.219634 1.365237 0.000000 25 C 4.864294 3.588323 2.539039 1.474583 0.000000 26 C 6.102828 4.727181 3.023613 2.507566 1.399439 27 C 7.283185 5.975516 4.405985 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269106 2.794645 29 C 6.478543 5.512641 4.953625 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484442 1.398630 31 C 8.822955 7.722896 6.621425 5.702775 4.228325 32 H 6.331449 7.342468 9.050902 9.478804 10.911654 33 H 5.010661 6.458467 8.786988 8.609241 9.786013 34 H 2.952329 3.073061 4.321934 4.696884 6.031575 35 H 4.930414 5.374504 6.848311 6.426025 7.132744 36 H 1.084756 2.125580 4.475313 3.907884 4.939798 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852665 2.724077 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932082 6.144225 5.894670 4.629254 3.402385 41 H 4.457908 3.726152 4.039144 2.673909 2.143539 42 H 2.759943 4.148496 6.475200 6.207031 7.351442 43 H 3.058121 4.073788 6.035795 6.087846 7.361706 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406282 1.398512 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409046 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717609 32 H 11.926115 13.247650 13.643670 12.776290 11.401873 33 H 11.074107 12.194453 12.175034 11.023321 9.775575 34 H 6.936870 8.213847 8.682488 7.986664 6.666539 35 H 8.197748 9.056171 8.980474 8.024417 7.046584 36 H 6.270709 7.329766 7.304832 6.205637 4.916477 37 H 2.911655 4.247229 5.289109 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402940 3.867036 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631938 9.740291 9.747638 8.640817 7.374784 43 H 8.487827 9.693704 9.917508 8.980634 7.666734 31 32 33 34 35 31 C 0.000000 32 H 15.054337 0.000000 33 H 13.461824 4.166409 0.000000 34 H 10.072772 5.610026 6.085738 0.000000 35 H 10.099262 8.022360 6.978619 4.187792 0.000000 36 H 8.618903 6.900808 4.882196 3.961370 5.185160 37 H 6.628381 9.737053 9.759617 5.032184 7.665988 38 H 4.579107 11.772853 11.295705 6.812305 8.525549 39 H 2.673611 14.052483 13.176722 8.981306 9.941052 40 H 2.673770 13.255143 11.196349 8.609984 8.218355 41 H 4.593538 10.782895 8.885335 6.287658 6.417521 42 H 11.050177 5.198668 2.576495 4.789665 6.249072 43 H 11.272959 4.796788 3.545900 4.768873 7.314009 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634071 2.243044 0.000000 39 H 8.333341 4.693582 2.450806 0.000000 40 H 6.514237 6.336644 4.950920 4.297965 0.000000 41 H 4.097761 4.789959 4.289936 4.949508 2.475359 42 H 2.495240 7.476682 8.882290 10.717220 8.887319 43 H 3.194534 6.906377 8.551584 10.578276 9.394837 41 42 43 41 H 0.000000 42 H 6.536296 0.000000 43 H 7.010384 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202183 0.0637649 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4145727527 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000032 0.000023 -0.000017 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2383 1999. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 564. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3308 319. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001085 -0.000000062 -0.000000445 2 9 0.000000565 0.000001876 -0.000000489 3 9 0.000001446 0.000000028 0.000000631 4 8 -0.000000420 0.000000177 -0.000000425 5 1 -0.000000302 -0.000000036 -0.000000098 6 7 0.000000937 0.000000060 0.000000330 7 7 0.000000197 -0.000000151 -0.000000057 8 7 0.000000556 -0.000000240 0.000000441 9 7 -0.000000346 -0.000000331 -0.000000174 10 7 -0.000000482 -0.000000926 -0.000000781 11 6 0.000000193 -0.000000192 0.000000450 12 6 0.000000852 -0.000000541 0.000000584 13 6 0.000000027 -0.000000612 0.000000336 14 6 -0.000000493 -0.000000336 0.000000066 15 6 0.000000830 0.000000432 -0.000000116 16 6 0.000000201 0.000001097 -0.000000123 17 6 0.000000842 0.000001098 -0.000000122 18 6 0.000001500 0.000001384 0.000000143 19 6 0.000001564 0.000000814 0.000000362 20 6 0.000000708 0.000000173 0.000000476 21 6 0.000000370 -0.000000303 0.000000342 22 6 -0.000000316 0.000000020 -0.000000049 23 6 -0.000000949 0.000000148 -0.000000762 24 6 -0.000000833 -0.000000067 -0.000000141 25 6 -0.000000672 -0.000000136 -0.000000226 26 6 -0.000001112 -0.000000036 -0.000000736 27 6 -0.000001134 0.000000037 -0.000000274 28 6 -0.000000767 -0.000000582 -0.000000125 29 6 -0.000000268 -0.000000431 0.000000230 30 6 -0.000000268 -0.000000758 -0.000000016 31 6 -0.000000788 -0.000000110 0.000000564 32 1 0.000000225 0.000000354 -0.000000086 33 1 0.000001213 -0.000000617 0.000000907 34 1 -0.000000060 0.000000909 -0.000000471 35 1 0.000001519 0.000001602 0.000000129 36 1 0.000000397 -0.000000578 0.000000440 37 1 -0.000001606 0.000000128 -0.000000794 38 1 -0.000001581 -0.000000024 -0.000000758 39 1 -0.000001508 -0.000000121 -0.000000671 40 1 0.000000123 -0.000000702 0.000000340 41 1 0.000000125 -0.000000460 0.000000186 42 1 0.000000603 -0.000000865 0.000000636 43 1 -0.000000003 -0.000001122 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001876 RMS 0.000000672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000800 RMS 0.000000085 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 108 205 DE= 7.73D-12 DEPred=-3.16D-11 R=-2.45D-01 Trust test=-2.45D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00227 0.00296 0.00431 0.00803 0.01031 Eigenvalues --- 0.01223 0.01535 0.01582 0.01695 0.01833 Eigenvalues --- 0.01876 0.01977 0.02050 0.02078 0.02116 Eigenvalues --- 0.02138 0.02170 0.02181 0.02194 0.02220 Eigenvalues --- 0.02228 0.02235 0.02288 0.02357 0.02447 Eigenvalues --- 0.02518 0.02571 0.02598 0.02658 0.02865 Eigenvalues --- 0.03650 0.03990 0.04462 0.05526 0.05657 Eigenvalues --- 0.05930 0.05989 0.06613 0.06732 0.07592 Eigenvalues --- 0.07793 0.08736 0.09195 0.10539 0.12674 Eigenvalues --- 0.13327 0.14747 0.15782 0.15896 0.15973 Eigenvalues --- 0.15998 0.16008 0.16023 0.16056 0.16134 Eigenvalues --- 0.16923 0.17856 0.20111 0.20954 0.21637 Eigenvalues --- 0.22027 0.22562 0.22913 0.23353 0.24014 Eigenvalues --- 0.24160 0.24367 0.24607 0.24682 0.24998 Eigenvalues --- 0.25279 0.25906 0.26349 0.27731 0.28606 Eigenvalues --- 0.29586 0.29834 0.31053 0.32009 0.32469 Eigenvalues --- 0.33173 0.33967 0.34512 0.35055 0.35165 Eigenvalues --- 0.35348 0.35392 0.35431 0.35480 0.35546 Eigenvalues --- 0.35616 0.35752 0.35889 0.36009 0.36061 Eigenvalues --- 0.36156 0.36265 0.36754 0.41009 0.42469 Eigenvalues --- 0.42758 0.44251 0.44602 0.46056 0.46770 Eigenvalues --- 0.46917 0.48184 0.48414 0.49392 0.50117 Eigenvalues --- 0.51327 0.51817 0.52483 0.52832 0.53943 Eigenvalues --- 0.55464 0.56756 0.57241 0.59528 0.60795 Eigenvalues --- 0.65017 0.67700 1.43259 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-5.69703100D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.26751310D-03 Quartic linear search produced a step of -0.64102. Iteration 1 RMS(Cart)= 0.00002599 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 -0.00000 0.00000 -0.00000 3.24082 R3 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R4 2.55793 0.00000 0.00000 -0.00000 0.00000 2.55793 R5 1.85483 -0.00000 -0.00000 0.00000 -0.00000 1.85483 R6 2.60609 -0.00000 -0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 0.00000 0.00000 -0.00000 0.00000 2.55824 R8 2.49691 0.00000 -0.00000 0.00000 0.00000 2.49691 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 -0.00000 0.00000 0.00000 2.53143 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 -0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 -0.00000 -0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04069 0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 0.00000 0.00000 -0.00000 0.00000 2.06492 R21 2.96315 -0.00000 -0.00000 -0.00000 -0.00000 2.96314 R22 2.77290 -0.00000 -0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 -0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 -0.00000 -0.00000 -0.00000 -0.00000 2.77552 R25 2.98651 0.00000 0.00000 0.00000 0.00000 2.98651 R26 2.54025 -0.00000 -0.00000 0.00000 -0.00000 2.54025 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 0.00000 0.00000 -0.00000 0.00000 2.73277 R29 2.54930 -0.00000 -0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 0.00000 0.00000 -0.00000 0.00000 2.05727 R31 2.51989 -0.00000 -0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 -0.00000 -0.00000 0.00000 -0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 -0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 -0.00000 0.00000 -0.00000 2.64456 R38 2.64303 -0.00000 -0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 0.00000 0.00000 -0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 -0.00000 0.00000 2.04780 R41 2.64280 -0.00000 -0.00000 0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 -0.00000 0.00000 -0.00000 2.64082 R44 2.70926 -0.00000 -0.00000 0.00000 -0.00000 2.70926 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 0.00000 2.04566 A1 1.55365 -0.00000 -0.00000 -0.00000 -0.00000 1.55365 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 -0.00000 -0.00000 -0.00000 -0.00000 1.79679 A4 1.79617 0.00000 -0.00000 0.00000 -0.00000 1.79617 A5 1.90787 0.00000 0.00000 -0.00000 -0.00000 1.90787 A6 2.09492 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 0.00000 -0.00000 0.00000 1.95486 A9 1.99788 0.00000 0.00000 0.00000 0.00000 1.99788 A10 2.15941 -0.00000 -0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 0.00000 0.00000 -0.00000 0.00000 2.21201 A14 2.14513 -0.00000 -0.00000 0.00000 -0.00000 2.14513 A15 1.93104 0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88966 0.00000 0.00000 0.00000 0.00000 1.88966 A17 1.90191 -0.00000 -0.00000 -0.00000 -0.00000 1.90191 A18 1.96153 -0.00000 -0.00000 0.00000 -0.00000 1.96153 A19 1.87388 0.00000 0.00000 -0.00000 0.00000 1.87388 A20 1.90505 0.00000 -0.00000 -0.00000 -0.00000 1.90505 A21 1.97114 0.00000 0.00000 0.00000 0.00000 1.97114 A22 2.00502 0.00000 0.00000 0.00000 0.00000 2.00502 A23 2.00656 0.00000 0.00000 0.00000 0.00000 2.00656 A24 2.12703 -0.00000 -0.00000 0.00000 -0.00000 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1.55136 D39 -0.03814 0.00000 0.00000 0.00000 0.00001 -0.03814 D40 -2.56369 0.00000 -0.00000 0.00000 0.00000 -2.56368 D41 2.45032 0.00000 0.00001 0.00000 0.00001 2.45032 D42 -0.07523 0.00000 0.00000 0.00000 0.00000 -0.07523 D43 0.10053 -0.00000 -0.00000 -0.00000 -0.00000 0.10053 D44 2.67384 -0.00000 -0.00000 0.00000 -0.00000 2.67384 D45 -2.36174 -0.00000 -0.00000 0.00000 -0.00000 -2.36174 D46 0.21157 -0.00000 -0.00000 0.00000 0.00000 0.21157 D47 -2.85262 -0.00000 -0.00001 -0.00000 -0.00001 -2.85263 D48 0.30341 -0.00000 -0.00001 -0.00000 -0.00001 0.30340 D49 -0.25728 0.00000 -0.00000 -0.00000 -0.00000 -0.25728 D50 2.89876 0.00000 -0.00000 -0.00000 -0.00000 2.89876 D51 2.32186 -0.00000 -0.00001 0.00000 -0.00001 2.32185 D52 -0.80529 -0.00000 -0.00001 -0.00000 -0.00001 -0.80530 D53 0.03045 -0.00000 0.00001 0.00000 0.00001 0.03046 D54 3.04216 0.00000 0.00001 -0.00000 0.00001 3.04216 D55 -2.52106 -0.00000 0.00000 0.00000 0.00000 -2.52106 D56 0.49064 0.00000 0.00000 -0.00000 0.00000 0.49065 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0.00000 0.00000 0.00000 -3.14143 D94 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D95 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D96 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14150 D97 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D100 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D101 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14128 -0.00000 -0.00000 0.00000 -0.00000 -3.14128 D103 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D104 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.564931D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733280 5.276108 7.319217 2 9 0 -1.124136 7.878249 3.771828 3 9 0 3.834222 9.718509 3.961276 4 8 0 3.139185 5.677387 4.877624 5 1 0 3.376299 5.429703 3.957927 6 7 0 5.318362 7.406731 0.969486 7 7 0 4.494918 6.002095 2.518940 8 7 0 4.996977 7.113155 3.110071 9 7 0 2.017021 7.547530 8.471825 10 7 0 -0.448336 9.374279 15.437620 11 6 0 4.707981 6.228373 1.237036 12 6 0 5.478134 7.936537 2.169330 13 6 0 4.934104 7.260039 4.554920 14 6 0 3.530501 6.987246 5.059299 15 6 0 2.380841 8.044484 4.920571 16 6 0 1.044649 7.520199 4.566575 17 6 0 0.090929 8.347714 4.105462 18 6 0 0.283510 9.778237 4.193649 19 6 0 1.558967 10.217521 4.182525 20 6 0 2.589604 9.395833 4.384403 21 6 0 3.039704 7.615087 6.291399 22 6 0 2.290624 6.927853 7.363305 23 6 0 1.090245 5.482056 8.895671 24 6 0 1.333304 6.743646 9.357392 25 6 0 0.942631 7.293549 10.668641 26 6 0 0.246437 6.522520 11.606328 27 6 0 -0.113437 7.052228 12.832475 28 6 0 0.221008 8.374228 13.142794 29 6 0 0.916210 9.154749 12.215226 30 6 0 1.270956 8.614281 10.991187 31 6 0 -0.149432 8.927601 14.412437 32 1 0 4.413034 5.519290 0.476851 33 1 0 5.925034 8.892385 2.399102 34 1 0 0.837734 6.466632 4.694962 35 1 0 -0.579356 10.398471 4.430188 36 1 0 3.646774 8.420256 6.691230 37 1 0 0.580749 4.667181 9.387389 38 1 0 -0.020609 5.496326 11.382919 39 1 0 -0.652556 6.446835 13.551703 40 1 0 1.175244 10.179275 12.456014 41 1 0 1.809400 9.212500 10.267271 42 1 0 5.278834 8.256618 4.810855 43 1 0 5.595457 6.522502 5.016074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245944 0.000000 3 F 5.951861 5.292235 0.000000 4 O 2.845869 4.923665 4.201599 0.000000 5 H 3.744512 5.126785 4.313184 0.981536 0.000000 6 N 7.596806 7.041394 4.061748 4.797186 4.075664 7 N 5.585370 6.055035 4.040864 2.739861 1.910399 8 N 5.634125 6.204136 2.977317 2.938888 2.485853 9 N 2.562883 5.662704 5.325451 4.204160 5.167988 10 N 9.352161 11.780727 12.254194 11.749503 12.726777 11 C 6.837293 6.569691 4.512868 4.002323 3.132810 12 C 6.900953 6.794215 3.014787 4.231938 3.728405 13 C 4.671466 6.139844 2.757939 2.414676 2.476547 14 C 3.356371 4.910917 2.959341 1.379081 1.913828 15 C 3.719777 3.692168 2.415558 2.485976 2.958833 16 C 3.617623 2.337403 3.602869 2.807096 3.190175 17 C 4.739230 1.344653 3.988998 4.125378 4.396613 18 C 5.669230 2.401948 3.558809 5.043776 5.341410 19 C 5.855491 3.583281 2.339818 4.857270 5.126045 20 C 5.130161 4.058346 1.353599 3.791061 4.065827 21 C 2.869491 4.873915 3.238073 2.400695 3.214699 22 C 1.743800 5.046042 4.663074 2.909009 3.875531 23 C 1.714969 6.074454 7.058697 4.514533 5.441516 24 C 2.543188 6.206840 6.649998 4.946356 5.920683 25 C 3.989215 7.223533 7.696134 6.400993 7.377692 26 C 4.705695 8.068201 9.029583 7.372767 8.335965 27 C 6.079554 9.154188 10.069322 8.703412 9.673078 28 C 6.767523 9.480001 9.958047 9.170700 10.148294 29 C 6.299394 8.779718 8.772703 8.418673 9.386745 30 C 4.984025 7.641817 7.563683 7.035004 8.002546 31 C 8.197059 10.736561 11.212573 10.596770 11.574231 32 H 7.352427 6.861618 5.487228 4.584156 3.633282 33 H 7.406470 7.252837 2.737584 4.923438 4.573418 34 H 3.017625 2.587232 4.482403 2.439867 2.839499 35 H 6.319285 2.661154 4.490200 6.026307 6.368586 36 H 3.733831 5.619454 3.028737 3.327183 4.060481 37 H 2.444679 6.689702 8.095906 5.282432 6.154315 38 H 4.431512 8.051089 9.368422 7.234358 8.165410 39 H 6.775448 9.895317 11.082027 9.497841 10.454987 40 H 7.123141 9.273455 8.913083 9.030839 9.981010 41 H 4.918536 7.250975 6.642404 6.581310 7.521472 42 H 5.267473 6.497751 2.223919 3.351864 3.512631 43 H 4.666302 6.967002 3.798553 2.601281 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197791 6.630625 6.149571 0.000000 10 N 15.698820 14.237263 13.665012 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830940 15.431815 12 C 1.321305 2.197955 1.339576 7.200839 14.602659 13 C 3.608948 2.433212 1.453655 4.892256 12.323710 14 C 4.483190 2.890337 2.442518 3.774900 11.368316 15 C 4.964557 3.795853 3.315033 3.604267 10.971824 16 C 5.587177 4.289732 4.231782 4.024579 11.128622 17 C 6.168132 5.235848 5.155991 4.838931 11.391332 18 C 6.431875 5.899141 5.522099 5.126783 11.275001 19 C 5.688340 5.399735 4.754699 5.073142 11.463747 20 C 4.802531 4.315974 3.553869 4.522289 11.463121 21 C 5.792966 4.353256 3.768779 2.409295 9.945579 22 C 7.090659 5.402205 5.044669 1.299105 8.870257 23 C 9.187261 7.247409 7.169115 2.303202 7.766191 24 C 9.310067 7.570345 7.251762 1.377653 6.860294 25 C 10.641121 8.983553 8.579175 2.458622 5.385850 26 C 11.817304 10.044951 9.752069 3.743089 4.826389 27 C 13.052227 11.344986 10.983859 4.878467 3.505832 28 C 13.232857 11.694426 11.182831 5.072184 2.591206 29 C 12.202507 10.805755 10.184528 4.219951 3.506280 30 C 10.875393 9.433791 8.845824 2.835799 4.827455 31 C 14.591873 13.099001 12.550745 6.472170 1.157525 32 H 2.150521 2.099984 3.132929 8.589193 16.196248 33 H 2.149191 3.226975 2.128950 7.345691 14.520848 34 H 5.902456 4.280872 4.497685 4.101677 11.203263 35 H 7.463917 6.980634 6.605415 5.586042 11.055753 36 H 6.046470 4.896413 4.044288 2.566761 9.704608 37 H 10.040478 8.017375 8.055468 3.346273 7.734409 38 H 11.857228 9.960718 9.809705 4.102906 5.626906 39 H 13.960138 12.182616 11.890705 5.843229 3.488312 40 H 12.521692 11.278941 10.552411 4.848550 3.489127 41 H 10.100615 8.806551 8.111313 2.457409 5.644116 42 H 3.934462 3.309119 2.068723 4.954285 12.123439 43 H 4.151327 2.778072 2.083241 5.079183 12.380173 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070877 3.611973 1.516218 0.000000 15 C 4.720409 4.144177 2.695960 1.568029 0.000000 16 C 5.116116 5.057263 3.898163 2.589647 1.478376 17 C 5.834093 5.739308 4.984113 3.819860 2.449499 18 C 6.396799 5.871444 5.300930 4.368287 2.816579 19 C 5.874138 4.961423 4.502991 3.884631 2.437679 20 C 4.942291 3.921696 3.176062 2.672463 1.468741 21 C 5.500246 4.800075 2.594257 1.467357 1.580396 22 C 6.622995 6.176977 3.871093 2.617110 2.687369 23 C 8.502923 8.397721 6.064536 4.789384 4.902357 24 C 8.808753 8.382771 6.024630 4.833282 4.740770 25 C 10.211153 9.655181 7.301409 6.185112 5.972660 26 C 11.292215 10.882418 8.499442 7.339253 7.181323 27 C 12.584872 12.072710 9.697359 8.585148 8.354892 28 C 12.902895 12.175626 9.859325 8.844171 8.507560 29 C 11.977556 11.100235 8.855150 7.920851 7.522621 30 C 10.613631 9.797186 7.528490 6.552868 6.197491 31 C 14.299352 13.510935 11.215781 10.236604 9.862946 32 H 1.080589 3.137197 4.464567 4.892094 5.500278 33 H 3.150964 1.079889 2.879938 4.054626 4.431484 34 H 5.195462 5.483863 4.174848 2.766727 2.218490 35 H 7.452642 6.918511 6.345357 5.378026 3.813725 36 H 5.973169 4.902596 2.750845 2.174911 2.208852 37 H 9.268205 9.315226 7.001955 5.728534 5.882089 38 H 11.217593 11.003682 8.618668 7.404147 7.349967 39 H 13.432576 13.013953 10.621402 9.482137 9.287111 40 H 12.407874 11.373680 9.223788 8.393311 7.924248 41 H 9.942431 8.981333 6.797561 5.919199 5.502546 42 H 4.148715 2.668300 1.085132 2.174787 2.907818 43 H 3.892975 3.180756 1.092709 2.117049 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772645 2.378497 1.349031 0.000000 20 C 2.436816 2.723919 2.345356 1.333469 0.000000 21 C 2.638989 3.743038 4.083672 3.662321 2.647692 22 C 3.118497 4.179498 4.711678 4.634069 3.879970 23 C 4.785100 5.670691 6.420047 6.697618 6.157700 24 C 4.861922 5.630213 6.080711 6.236825 5.774340 25 C 6.107126 6.701640 6.966609 7.141371 6.828160 26 C 7.154763 7.721302 8.096226 8.395750 8.118039 27 C 8.359741 8.825010 9.067414 9.361498 9.174357 28 C 8.657903 9.038307 9.058827 9.245231 9.130353 29 C 7.822411 8.191499 8.070610 8.128155 8.011252 30 C 6.521033 6.991190 6.966805 7.000801 6.782275 31 C 10.017365 10.326072 10.263266 10.451489 10.405913 32 H 5.663523 6.312479 7.000442 6.629562 5.798400 33 H 5.513528 6.102877 5.985978 4.898891 3.914074 34 H 1.081342 2.108008 3.394880 3.853821 3.427202 35 H 3.307634 2.181819 1.088659 2.160210 3.324107 36 H 3.477832 4.397214 4.403813 3.725950 2.718604 37 H 5.620957 6.456392 7.292885 7.671622 7.171158 38 H 7.189811 7.816920 8.373342 8.753880 8.426066 39 H 9.206799 9.664242 9.977356 10.338782 10.161081 40 H 8.326523 8.617544 8.320018 8.282471 8.231956 41 H 5.995554 6.455144 6.287868 6.172270 5.937210 42 H 4.304685 5.236434 5.258283 4.251747 2.951547 43 H 4.680523 5.870301 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615456 2.219634 1.365237 0.000000 25 C 4.864294 3.588323 2.539039 1.474582 0.000000 26 C 6.102828 4.727181 3.023613 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269106 2.794645 29 C 6.478543 5.512641 4.953625 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331458 7.342474 9.050903 9.478807 10.911658 33 H 5.010648 6.458455 8.786976 8.609232 9.786005 34 H 2.952327 3.073056 4.321934 4.696869 6.031554 35 H 4.930408 5.374490 6.848302 6.425990 7.132691 36 H 1.084756 2.125581 4.475312 3.907887 4.939803 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852665 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457907 3.726152 4.039144 2.673909 2.143539 42 H 2.759942 4.148496 6.475199 6.207036 7.351450 43 H 3.058115 4.073785 6.035788 6.087848 7.361713 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717610 32 H 11.926116 13.247652 13.643675 12.776298 11.401881 33 H 11.074102 12.194449 12.175029 11.023314 9.775567 34 H 6.936839 8.213816 8.682462 7.986646 6.666523 35 H 8.197677 9.056094 8.980403 8.024361 7.046538 36 H 6.270715 7.329773 7.304839 6.205641 4.916481 37 H 2.911656 4.247230 5.289109 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631951 9.740305 9.747649 8.640824 7.374789 43 H 8.487842 9.693719 9.917518 8.980638 7.666735 31 32 33 34 35 31 C 0.000000 32 H 15.054342 0.000000 33 H 13.461820 4.166409 0.000000 34 H 10.072745 5.610052 6.085711 0.000000 35 H 10.099187 8.022421 6.978589 4.187793 0.000000 36 H 8.618910 6.900817 4.882186 3.961369 5.185154 37 H 6.628382 9.737052 9.759605 5.032190 7.665987 38 H 4.579107 11.772851 11.295701 6.812270 8.525473 39 H 2.673611 14.052483 13.176719 8.981271 9.940967 40 H 2.673770 13.255153 11.196342 8.609969 8.218306 41 H 4.593538 10.782905 8.885325 6.287651 6.417493 42 H 11.050189 5.198669 2.576495 4.789662 6.249067 43 H 11.272971 4.796780 3.545914 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545750 0.000000 38 H 6.634079 2.243045 0.000000 39 H 8.333349 4.693583 2.450806 0.000000 40 H 6.514241 6.336645 4.950920 4.297965 0.000000 41 H 4.097763 4.789958 4.289936 4.949507 2.475359 42 H 2.495238 7.476679 8.882305 10.717235 8.887324 43 H 3.194524 6.906367 8.551605 10.578296 9.394838 41 42 43 41 H 0.000000 42 H 6.536296 0.000000 43 H 7.010377 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202184 0.0637651 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4146441040 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000055 -0.000047 0.000030 Rot= 1.000000 0.000001 -0.000001 -0.000003 Ang= 0.00 deg. B after Tr= 0.000024 -0.000015 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 794. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2091 367. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 794. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2463 1664. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001032 0.000000069 -0.000000474 2 9 0.000000626 0.000001927 -0.000000470 3 9 0.000001348 -0.000000058 0.000000673 4 8 -0.000000374 0.000000012 -0.000000252 5 1 -0.000000417 0.000000059 -0.000000190 6 7 0.000000909 -0.000000042 0.000000532 7 7 0.000000073 -0.000000122 0.000000018 8 7 0.000000412 -0.000000323 0.000000352 9 7 -0.000000202 -0.000000295 -0.000000055 10 7 -0.000000613 -0.000000658 -0.000000254 11 6 0.000000304 -0.000000028 0.000000239 12 6 0.000000954 -0.000000467 0.000000513 13 6 0.000000234 -0.000000674 0.000000355 14 6 -0.000000118 -0.000000234 0.000000127 15 6 0.000000585 0.000000335 0.000000081 16 6 0.000000318 0.000000971 -0.000000197 17 6 0.000000738 0.000001156 -0.000000168 18 6 0.000001390 0.000001372 0.000000126 19 6 0.000001593 0.000000782 0.000000397 20 6 0.000000986 0.000000250 0.000000414 21 6 0.000000126 -0.000000208 0.000000117 22 6 -0.000000305 -0.000000093 -0.000000092 23 6 -0.000001150 0.000000093 -0.000000662 24 6 -0.000000754 -0.000000138 -0.000000235 25 6 -0.000000715 -0.000000201 -0.000000239 26 6 -0.000001116 -0.000000108 -0.000000572 27 6 -0.000001177 -0.000000157 -0.000000404 28 6 -0.000000699 -0.000000453 -0.000000169 29 6 -0.000000218 -0.000000471 0.000000128 30 6 -0.000000297 -0.000000516 0.000000013 31 6 -0.000000696 -0.000000408 0.000000073 32 1 0.000000198 0.000000321 -0.000000044 33 1 0.000001230 -0.000000661 0.000000883 34 1 -0.000000094 0.000000944 -0.000000418 35 1 0.000001492 0.000001584 0.000000100 36 1 0.000000361 -0.000000555 0.000000424 37 1 -0.000001600 0.000000164 -0.000000802 38 1 -0.000001539 -0.000000000 -0.000000742 39 1 -0.000001498 -0.000000130 -0.000000659 40 1 0.000000119 -0.000000670 0.000000332 41 1 0.000000106 -0.000000484 0.000000223 42 1 0.000000581 -0.000000838 0.000000640 43 1 -0.000000069 -0.000001048 0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001927 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000032 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 108 206 DE= 1.23D-11 DEPred=-1.56D-11 R=-7.85D-01 Trust test=-7.85D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00207 0.00294 0.00435 0.00808 0.01034 Eigenvalues --- 0.01224 0.01535 0.01580 0.01695 0.01833 Eigenvalues --- 0.01877 0.01977 0.02050 0.02078 0.02116 Eigenvalues --- 0.02138 0.02170 0.02181 0.02194 0.02220 Eigenvalues --- 0.02228 0.02235 0.02289 0.02358 0.02446 Eigenvalues --- 0.02517 0.02570 0.02598 0.02658 0.02868 Eigenvalues --- 0.03636 0.03989 0.04436 0.05529 0.05656 Eigenvalues --- 0.05931 0.05989 0.06611 0.06732 0.07592 Eigenvalues --- 0.07790 0.08736 0.09194 0.10541 0.12672 Eigenvalues --- 0.13324 0.14756 0.15785 0.15896 0.15972 Eigenvalues --- 0.15998 0.16008 0.16023 0.16055 0.16136 Eigenvalues --- 0.16927 0.17854 0.20112 0.20977 0.21651 Eigenvalues --- 0.22027 0.22562 0.22914 0.23352 0.24014 Eigenvalues --- 0.24156 0.24367 0.24613 0.24682 0.24997 Eigenvalues --- 0.25282 0.25906 0.26351 0.27718 0.28606 Eigenvalues --- 0.29577 0.29838 0.31040 0.32006 0.32470 Eigenvalues --- 0.33173 0.33967 0.34510 0.35055 0.35165 Eigenvalues --- 0.35348 0.35391 0.35431 0.35480 0.35546 Eigenvalues --- 0.35616 0.35753 0.35892 0.36009 0.36059 Eigenvalues --- 0.36163 0.36281 0.36755 0.41009 0.42469 Eigenvalues --- 0.42758 0.44259 0.44611 0.46056 0.46771 Eigenvalues --- 0.46917 0.48183 0.48413 0.49392 0.50125 Eigenvalues --- 0.51336 0.51815 0.52474 0.52832 0.53937 Eigenvalues --- 0.55468 0.56747 0.57243 0.59539 0.60811 Eigenvalues --- 0.65018 0.67704 1.43237 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-1.54374942D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06796679D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001603 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 -0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 0.00000 0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 -0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 -0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 -0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 -0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 -0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96314 -0.00000 0.00000 0.00000 0.00000 2.96314 R22 2.77290 -0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 -0.00000 0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 -0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98651 -0.00000 0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 -0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 0.00000 0.00000 0.00000 0.00000 2.05727 R31 2.51989 -0.00000 0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 -0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 -0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 -0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 0.00000 0.00000 2.70926 R45 2.61590 0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 -0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79617 -0.00000 0.00000 -0.00000 -0.00000 1.79617 A5 1.90787 0.00000 0.00000 0.00000 0.00000 1.90787 A6 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99788 -0.00000 0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 -0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 0.00000 0.00000 -0.00000 -0.00000 1.93104 A16 1.88966 0.00000 0.00000 -0.00000 -0.00000 1.88966 A17 1.90191 -0.00000 0.00000 0.00000 0.00000 1.90191 A18 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A19 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A20 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A21 1.97114 -0.00000 0.00000 -0.00000 -0.00000 1.97114 A22 2.00502 0.00000 0.00000 -0.00000 -0.00000 2.00502 A23 2.00656 0.00000 0.00000 -0.00000 -0.00000 2.00656 A24 2.12703 -0.00000 0.00000 0.00000 0.00000 2.12703 A25 2.10828 -0.00000 0.00000 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2.10157 A63 2.07288 -0.00000 0.00000 0.00000 0.00000 2.07288 A64 2.09030 0.00000 0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A67 2.09400 -0.00000 0.00000 0.00000 0.00000 2.09400 A68 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A71 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A72 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07645 -0.00000 0.00000 0.00000 0.00000 2.07645 A75 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A76 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 A77 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00920 -0.00000 0.00000 0.00000 0.00000 0.00920 D2 3.12517 -0.00000 0.00000 0.00000 0.00000 3.12517 D3 -0.00783 0.00000 0.00000 -0.00000 -0.00000 -0.00783 D4 3.14006 -0.00000 0.00000 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-0.00000 -0.00000 -3.14151 D97 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D98 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D100 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D101 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D103 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D104 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D105 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-8.133633D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733257 5.276114 7.319209 2 9 0 -1.124131 7.878254 3.771816 3 9 0 3.834228 9.718506 3.961281 4 8 0 3.139183 5.677385 4.877626 5 1 0 3.376291 5.429703 3.957927 6 7 0 5.318368 7.406733 0.969490 7 7 0 4.494911 6.002099 2.518939 8 7 0 4.996977 7.113153 3.110074 9 7 0 2.017025 7.547526 8.471829 10 7 0 -0.448331 9.374279 15.437623 11 6 0 4.707977 6.228379 1.237036 12 6 0 5.478143 7.936534 2.169336 13 6 0 4.934104 7.260034 4.554922 14 6 0 3.530500 6.987244 5.059301 15 6 0 2.380842 8.044483 4.920570 16 6 0 1.044650 7.520200 4.566571 17 6 0 0.090933 8.347717 4.105455 18 6 0 0.283516 9.778240 4.193642 19 6 0 1.558974 10.217521 4.182522 20 6 0 2.589609 9.395831 4.384403 21 6 0 3.039701 7.615086 6.291399 22 6 0 2.290619 6.927853 7.363305 23 6 0 1.090225 5.482061 8.895665 24 6 0 1.333299 6.743646 9.357392 25 6 0 0.942632 7.293548 10.668643 26 6 0 0.246463 6.522511 11.606342 27 6 0 -0.113410 7.052219 12.832489 28 6 0 0.221012 8.374227 13.142797 29 6 0 0.916191 9.154756 12.215218 30 6 0 1.270935 8.614288 10.991179 31 6 0 -0.149428 8.927600 14.412440 32 1 0 4.413026 5.519300 0.476849 33 1 0 5.925051 8.892378 2.399111 34 1 0 0.837732 6.466633 4.694958 35 1 0 -0.579350 10.398475 4.430178 36 1 0 3.646771 8.420254 6.691232 37 1 0 0.580716 4.667192 9.387377 38 1 0 -0.020563 5.496309 11.382942 39 1 0 -0.652510 6.446819 13.551726 40 1 0 1.175207 10.179289 12.455998 41 1 0 1.809361 9.212513 10.267254 42 1 0 5.278837 8.256612 4.810860 43 1 0 5.595455 6.522495 5.016076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245931 0.000000 3 F 5.951858 5.292235 0.000000 4 O 2.845870 4.923666 4.201599 0.000000 5 H 3.744512 5.126777 4.313183 0.981536 0.000000 6 N 7.596809 7.041390 4.061746 4.797189 4.075668 7 N 5.585372 6.055022 4.040858 2.739862 1.910401 8 N 5.634128 6.204131 2.977314 2.938889 2.485856 9 N 2.562883 5.662716 5.325450 4.204160 5.167987 10 N 9.352161 11.780740 12.254192 11.749503 12.726776 11 C 6.837295 6.569679 4.512863 4.002325 3.132813 12 C 6.900957 6.794216 3.014788 4.231941 3.728410 13 C 4.671472 6.139843 2.757938 2.414676 2.476549 14 C 3.356372 4.910918 2.959340 1.379081 1.913828 15 C 3.719771 3.692168 2.415558 2.485976 2.958829 16 C 3.617613 2.337403 3.602870 2.807096 3.190168 17 C 4.739218 1.344653 3.988998 4.125378 4.396606 18 C 5.669220 2.401948 3.558809 5.043776 5.341403 19 C 5.855483 3.583281 2.339818 4.857270 5.126040 20 C 5.130155 4.058346 1.353599 3.791061 4.065824 21 C 2.869491 4.873916 3.238071 2.400695 3.214698 22 C 1.743800 5.046045 4.663072 2.909008 3.875530 23 C 1.714969 6.074449 7.058694 4.514534 5.441516 24 C 2.543188 6.206847 6.649996 4.946355 5.920683 25 C 3.989215 7.223545 7.696133 6.400992 7.377691 26 C 4.705695 8.068231 9.029584 7.372766 8.335964 27 C 6.079554 9.154216 10.069323 8.703411 9.673077 28 C 6.767523 9.480015 9.958045 9.170700 10.148293 29 C 6.299393 8.779715 8.772698 8.418673 9.386744 30 C 4.984025 7.641812 7.563678 7.035004 8.002545 31 C 8.197058 10.736575 11.212572 10.596770 11.574230 32 H 7.352428 6.861602 5.487222 4.584158 3.633284 33 H 7.406475 7.252843 2.737590 4.923442 4.573423 34 H 3.017614 2.587232 4.482404 2.439868 2.839493 35 H 6.319274 2.661154 4.490200 6.026308 6.368580 36 H 3.733833 5.619454 3.028734 3.327183 4.060481 37 H 2.444679 6.689690 8.095903 5.282433 6.154315 38 H 4.431511 8.051134 9.368426 7.234357 8.165409 39 H 6.775448 9.895355 11.082030 9.497840 10.454986 40 H 7.123141 9.273442 8.913076 9.030839 9.981009 41 H 4.918536 7.250954 6.642395 6.581311 7.521472 42 H 5.267478 6.497751 2.223919 3.351864 3.512632 43 H 4.666312 6.967001 3.798552 2.601279 2.690457 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197791 6.630623 6.149570 0.000000 10 N 15.698819 14.237262 13.665011 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431814 12 C 1.321305 2.197955 1.339576 7.200839 14.602659 13 C 3.608948 2.433212 1.453655 4.892255 12.323709 14 C 4.483190 2.890335 2.442517 3.774900 11.368316 15 C 4.964556 3.795846 3.315031 3.604270 10.971826 16 C 5.587175 4.289723 4.231779 4.024587 11.128629 17 C 6.168128 5.235835 5.155986 4.838942 11.391342 18 C 6.431869 5.899128 5.522094 5.126794 11.275011 19 C 5.688335 5.399724 4.754694 5.073148 11.463752 20 C 4.802528 4.315964 3.553865 4.522292 11.463123 21 C 5.792966 4.353253 3.768779 2.409295 9.945579 22 C 7.090660 5.402203 5.044669 1.299105 8.870257 23 C 9.187264 7.247411 7.169117 2.303203 7.766191 24 C 9.310068 7.570345 7.251762 1.377653 6.860295 25 C 10.641121 8.983552 8.579174 2.458622 5.385850 26 C 11.817305 10.044950 9.752067 3.743089 4.826390 27 C 13.052227 11.344985 10.983857 4.878467 3.505832 28 C 13.232857 11.694424 11.182830 5.072183 2.591206 29 C 12.202506 10.805753 10.184528 4.219951 3.506280 30 C 10.875392 9.433790 8.845824 2.835799 4.827455 31 C 14.591872 13.099000 12.550744 6.472170 1.157526 32 H 2.150522 2.099984 3.132928 8.589192 16.196247 33 H 2.149191 3.226975 2.128950 7.345692 14.520847 34 H 5.902457 4.280865 4.497684 4.101684 11.203268 35 H 7.463911 6.980621 6.605410 5.586055 11.055767 36 H 6.046470 4.896411 4.044287 2.566759 9.704606 37 H 10.040481 8.017378 8.055472 3.346273 7.734409 38 H 11.857230 9.960717 9.809701 4.102906 5.626906 39 H 13.960139 12.182614 11.890702 5.843229 3.488312 40 H 12.521690 11.278939 10.552412 4.848550 3.489127 41 H 10.100614 8.806550 8.111316 2.457409 5.644116 42 H 3.934461 3.309119 2.068723 4.954282 12.123437 43 H 4.151326 2.778075 2.083242 5.079181 12.380172 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070877 3.611975 1.516218 0.000000 15 C 4.720404 4.144179 2.695961 1.568029 0.000000 16 C 5.116108 5.057265 3.898163 2.589648 1.478376 17 C 5.834082 5.739308 4.984113 3.819860 2.449499 18 C 6.396787 5.871444 5.300930 4.368287 2.816579 19 C 5.874127 4.961422 4.502990 3.884630 2.437679 20 C 4.942283 3.921697 3.176061 2.672463 1.468741 21 C 5.500244 4.800076 2.594258 1.467357 1.580395 22 C 6.622995 6.176978 3.871094 2.617111 2.687369 23 C 8.502925 8.397724 6.064540 4.789385 4.902354 24 C 8.808753 8.382772 6.024630 4.833283 4.740771 25 C 10.211152 9.655181 7.301408 6.185112 5.972662 26 C 11.292215 10.882418 8.499437 7.339252 7.181331 27 C 12.584873 12.072709 9.697355 8.585148 8.354899 28 C 12.902894 12.175626 9.859323 8.844171 8.507562 29 C 11.977554 11.100235 8.855153 7.920851 7.522619 30 C 10.613629 9.797187 7.528493 6.552869 6.197488 31 C 14.299351 13.510935 11.215780 10.236604 9.862948 32 H 1.080589 3.137197 4.464567 4.892093 5.500271 33 H 3.150964 1.079889 2.879938 4.054629 4.431489 34 H 5.195458 5.483866 4.174848 2.766727 2.218490 35 H 7.452629 6.918510 6.345356 5.378026 3.813726 36 H 5.973168 4.902597 2.750846 2.174911 2.208851 37 H 9.268207 9.315230 7.001960 5.728535 5.882084 38 H 11.217595 11.003681 8.618660 7.404146 7.349979 39 H 13.432577 13.013952 10.621396 9.482137 9.287120 40 H 12.407871 11.373681 9.223792 8.393312 7.924243 41 H 9.942428 8.981335 6.797568 5.919200 5.502537 42 H 4.148714 2.668300 1.085132 2.174787 2.907819 43 H 3.892976 3.180754 1.092709 2.117049 3.557992 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772645 2.378497 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743038 4.083672 3.662320 2.647692 22 C 3.118499 4.179500 4.711680 4.634070 3.879970 23 C 4.785096 5.670686 6.420043 6.697613 6.157697 24 C 4.861926 5.630219 6.080717 6.236827 5.774341 25 C 6.107133 6.701649 6.966618 7.141377 6.828162 26 C 7.154779 7.721326 8.096250 8.395766 8.118047 27 C 8.359756 8.825032 9.067437 9.361513 9.174365 28 C 8.657910 9.038317 9.058837 9.245237 9.130355 29 C 7.822409 8.191497 8.070606 8.128151 8.011248 30 C 6.521029 6.991185 6.966799 7.000795 6.782270 31 C 10.017372 10.326082 10.263277 10.451495 10.405915 32 H 5.663513 6.312464 7.000427 6.629548 5.798390 33 H 5.513534 6.102884 5.985985 4.898897 3.914080 34 H 1.081342 2.108008 3.394880 3.853821 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324108 36 H 3.477832 4.397214 4.403813 3.725949 2.718603 37 H 5.620949 6.456382 7.292875 7.671614 7.171153 38 H 7.189836 7.816955 8.373376 8.753904 8.426079 39 H 9.206819 9.664272 9.977386 10.338802 10.161093 40 H 8.326515 8.617533 8.320004 8.282460 8.231948 41 H 5.995540 6.455125 6.287847 6.172253 5.937199 42 H 4.304685 5.236434 5.258284 4.251748 2.951548 43 H 4.680523 5.870300 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615457 2.219634 1.365237 0.000000 25 C 4.864294 3.588323 2.539039 1.474582 0.000000 26 C 6.102828 4.727181 3.023613 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269106 2.794645 29 C 6.478542 5.512641 4.953625 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331456 7.342473 9.050904 9.478807 10.911657 33 H 5.010651 6.458457 8.786980 8.609233 9.786006 34 H 2.952327 3.073057 4.321930 4.696873 6.031560 35 H 4.930409 5.374493 6.848297 6.425997 7.132702 36 H 1.084756 2.125580 4.475313 3.907886 4.939801 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852665 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457907 3.726152 4.039144 2.673909 2.143539 42 H 2.759942 4.148496 6.475201 6.207035 7.351448 43 H 3.058117 4.073787 6.035795 6.087849 7.361713 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398512 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717610 32 H 11.926118 13.247652 13.643674 12.776295 11.401878 33 H 11.074101 12.194448 12.175029 11.023315 9.775569 34 H 6.936855 8.213829 8.682468 7.986644 6.666520 35 H 8.197706 9.056122 8.980417 8.024358 7.046532 36 H 6.270712 7.329769 7.304837 6.205641 4.916481 37 H 2.911655 4.247229 5.289109 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631944 9.740299 9.747646 8.640825 7.374791 43 H 8.487834 9.693713 9.917518 8.980644 7.666742 31 32 33 34 35 31 C 0.000000 32 H 15.054341 0.000000 33 H 13.461820 4.166409 0.000000 34 H 10.072750 5.610045 6.085717 0.000000 35 H 10.099201 8.022405 6.978595 4.187793 0.000000 36 H 8.618908 6.900814 4.882188 3.961369 5.185155 37 H 6.628382 9.737053 9.759609 5.032182 7.665976 38 H 4.579107 11.772854 11.295699 6.812293 8.525515 39 H 2.673611 14.052485 13.176717 8.981289 9.941004 40 H 2.673770 13.255149 11.196344 8.609962 8.218290 41 H 4.593538 10.782900 8.885329 6.287639 6.417469 42 H 11.050186 5.198669 2.576495 4.789663 6.249068 43 H 11.272971 4.796782 3.545911 4.768875 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634074 2.243045 0.000000 39 H 8.333345 4.693582 2.450806 0.000000 40 H 6.514242 6.336644 4.950920 4.297965 0.000000 41 H 4.097766 4.789958 4.289936 4.949507 2.475359 42 H 2.495239 7.476683 8.882295 10.717227 8.887328 43 H 3.194528 6.906376 8.551591 10.578285 9.394848 41 42 43 41 H 0.000000 42 H 6.536303 0.000000 43 H 7.010392 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202185 0.0637651 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4147842118 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000021 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1778. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1934 34. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2460 1661. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001010 -0.000000029 -0.000000516 2 9 0.000000580 0.000001882 -0.000000465 3 9 0.000001404 -0.000000065 0.000000611 4 8 -0.000000435 0.000000047 -0.000000373 5 1 -0.000000358 0.000000018 -0.000000133 6 7 0.000000909 -0.000000047 0.000000245 7 7 0.000000124 -0.000000015 0.000000030 8 7 0.000000480 -0.000000394 0.000000468 9 7 -0.000000397 -0.000000260 -0.000000112 10 7 -0.000000586 -0.000000712 -0.000000308 11 6 0.000000304 -0.000000101 0.000000296 12 6 0.000000829 -0.000000529 0.000000704 13 6 0.000000133 -0.000000601 0.000000333 14 6 -0.000000148 -0.000000296 0.000000136 15 6 0.000000650 0.000000319 0.000000036 16 6 0.000000222 0.000000982 -0.000000200 17 6 0.000000875 0.000001360 -0.000000173 18 6 0.000001389 0.000001220 0.000000136 19 6 0.000001372 0.000000897 0.000000337 20 6 0.000001002 0.000000245 0.000000520 21 6 0.000000284 -0.000000286 0.000000290 22 6 -0.000000399 -0.000000073 -0.000000040 23 6 -0.000001018 0.000000102 -0.000000655 24 6 -0.000000746 -0.000000050 -0.000000285 25 6 -0.000000712 -0.000000169 -0.000000264 26 6 -0.000001170 -0.000000094 -0.000000567 27 6 -0.000001131 0.000000099 -0.000000338 28 6 -0.000000764 -0.000000440 -0.000000006 29 6 -0.000000323 -0.000000572 0.000000316 30 6 -0.000000245 -0.000000547 0.000000045 31 6 -0.000000622 -0.000000466 -0.000000189 32 1 0.000000219 0.000000350 -0.000000076 33 1 0.000001227 -0.000000624 0.000000863 34 1 -0.000000078 0.000000935 -0.000000457 35 1 0.000001565 0.000001572 0.000000112 36 1 0.000000382 -0.000000537 0.000000422 37 1 -0.000001549 0.000000124 -0.000000801 38 1 -0.000001600 0.000000008 -0.000000775 39 1 -0.000001544 -0.000000121 -0.000000717 40 1 0.000000187 -0.000000718 0.000000332 41 1 0.000000171 -0.000000499 0.000000233 42 1 0.000000610 -0.000000855 0.000000646 43 1 -0.000000080 -0.000001058 0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001882 RMS 0.000000658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000062 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 108 207 DE= -2.91D-11 DEPred=-8.13D-12 R= 3.58D+00 Trust test= 3.58D+00 RLast= 7.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00268 0.00308 0.00428 0.00813 0.01031 Eigenvalues --- 0.01224 0.01536 0.01579 0.01695 0.01833 Eigenvalues --- 0.01876 0.01977 0.02049 0.02079 0.02116 Eigenvalues --- 0.02138 0.02170 0.02181 0.02195 0.02220 Eigenvalues --- 0.02228 0.02235 0.02288 0.02356 0.02448 Eigenvalues --- 0.02518 0.02571 0.02598 0.02658 0.02866 Eigenvalues --- 0.03655 0.03994 0.04478 0.05527 0.05656 Eigenvalues --- 0.05926 0.05988 0.06612 0.06732 0.07592 Eigenvalues --- 0.07793 0.08734 0.09194 0.10540 0.12677 Eigenvalues --- 0.13325 0.14750 0.15781 0.15896 0.15972 Eigenvalues --- 0.15999 0.16008 0.16023 0.16055 0.16134 Eigenvalues --- 0.16921 0.17851 0.20111 0.20946 0.21638 Eigenvalues --- 0.22027 0.22550 0.22913 0.23337 0.24014 Eigenvalues --- 0.24160 0.24367 0.24606 0.24683 0.24997 Eigenvalues --- 0.25274 0.25905 0.26350 0.27711 0.28602 Eigenvalues --- 0.29581 0.29836 0.31049 0.32001 0.32468 Eigenvalues --- 0.33173 0.33967 0.34509 0.35055 0.35165 Eigenvalues --- 0.35349 0.35392 0.35431 0.35480 0.35547 Eigenvalues --- 0.35616 0.35753 0.35890 0.36009 0.36060 Eigenvalues --- 0.36157 0.36266 0.36754 0.41024 0.42480 Eigenvalues --- 0.42758 0.44233 0.44610 0.46058 0.46790 Eigenvalues --- 0.46922 0.48184 0.48413 0.49392 0.50116 Eigenvalues --- 0.51326 0.51824 0.52475 0.52836 0.53944 Eigenvalues --- 0.55489 0.56749 0.57246 0.59526 0.60788 Eigenvalues --- 0.65020 0.67703 1.42866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-6.38999256D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67763998D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R4 2.55793 0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 0.00000 0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 -0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 -0.00000 0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96314 -0.00000 0.00000 -0.00000 -0.00000 2.96314 R22 2.77290 -0.00000 0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 0.00000 0.00000 -0.00000 -0.00000 2.77552 R25 2.98651 0.00000 0.00000 0.00000 0.00000 2.98652 R26 2.54025 -0.00000 0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 -0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 -0.00000 0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 -0.00000 0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 0.00000 0.00000 0.00000 0.00000 2.51989 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 -0.00000 0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 -0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79617 0.00000 0.00000 0.00000 0.00000 1.79617 A5 1.90787 -0.00000 0.00000 -0.00000 -0.00000 1.90787 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99788 0.00000 0.00000 0.00000 0.00000 1.99788 A10 2.15941 -0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 -0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 -0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88966 0.00000 0.00000 0.00000 0.00000 1.88966 A17 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A18 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A19 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A20 1.90505 -0.00000 0.00000 -0.00000 -0.00000 1.90505 A21 1.97114 0.00000 0.00000 0.00000 0.00000 1.97115 A22 2.00502 0.00000 0.00000 0.00000 0.00000 2.00502 A23 2.00656 0.00000 0.00000 0.00000 0.00000 2.00656 A24 2.12703 -0.00000 0.00000 -0.00000 -0.00000 2.12703 A25 2.10828 -0.00000 0.00000 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A63 2.07288 0.00000 0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A66 2.09413 -0.00000 0.00000 0.00000 0.00000 2.09413 A67 2.09400 -0.00000 0.00000 -0.00000 -0.00000 2.09400 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A72 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 0.00000 -0.00000 -0.00000 2.07645 A75 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A76 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00920 0.00000 0.00000 -0.00000 -0.00000 0.00920 D2 3.12517 0.00000 0.00000 -0.00001 -0.00001 3.12516 D3 -0.00783 -0.00000 0.00000 0.00000 0.00000 -0.00783 D4 3.14006 0.00000 0.00000 0.00001 0.00001 3.14006 D5 -0.81325 0.00000 0.00000 0.00001 0.00001 -0.81323 D6 1.73350 0.00000 0.00000 0.00002 0.00002 1.73351 D7 2.95448 0.00000 0.00000 0.00002 0.00002 2.95450 D8 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13399 0.00000 0.00000 -0.00000 -0.00000 3.13399 D10 0.00769 -0.00000 0.00000 0.00000 0.00000 0.00769 D11 -3.13188 0.00000 0.00000 0.00000 0.00000 -3.13188 D12 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D13 3.12650 0.00000 0.00000 -0.00000 -0.00000 3.12649 D14 0.00525 -0.00000 0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00505 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D17 3.13461 -0.00000 0.00000 -0.00000 -0.00000 3.13461 D18 -3.12953 0.00000 0.00000 0.00000 0.00000 -3.12953 D19 0.01013 -0.00000 0.00000 0.00000 0.00000 0.01014 D20 -0.87098 -0.00000 0.00000 -0.00001 -0.00001 -0.87099 D21 -3.02767 -0.00000 0.00000 -0.00001 -0.00001 -3.02768 D22 1.18542 -0.00000 0.00000 -0.00001 -0.00001 1.18541 D23 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2.45032 0.00000 0.00000 0.00001 0.00001 2.45033 D42 -0.07523 0.00000 0.00000 0.00000 0.00000 -0.07522 D43 0.10053 -0.00000 0.00000 -0.00000 -0.00000 0.10052 D44 2.67384 -0.00000 0.00000 -0.00000 -0.00000 2.67384 D45 -2.36174 -0.00000 0.00000 -0.00000 -0.00000 -2.36174 D46 0.21157 -0.00000 0.00000 0.00000 0.00000 0.21157 D47 -2.85263 -0.00000 0.00000 -0.00000 -0.00000 -2.85263 D48 0.30341 -0.00000 0.00000 -0.00001 -0.00001 0.30340 D49 -0.25728 0.00000 0.00000 -0.00000 -0.00000 -0.25728 D50 2.89876 0.00000 0.00000 -0.00000 -0.00000 2.89875 D51 2.32185 -0.00000 0.00000 -0.00000 -0.00000 2.32185 D52 -0.80530 -0.00000 0.00000 -0.00000 -0.00000 -0.80530 D53 0.03046 0.00000 0.00000 0.00000 0.00000 0.03046 D54 3.04216 -0.00000 0.00000 0.00000 0.00000 3.04217 D55 -2.52106 0.00000 0.00000 0.00000 0.00000 -2.52106 D56 0.49065 -0.00000 0.00000 0.00000 0.00000 0.49065 D57 1.19109 0.00000 0.00000 0.00001 0.00001 1.19109 D58 -2.08039 0.00000 0.00000 0.00000 0.00000 -2.08039 D59 -0.21495 -0.00000 0.00000 0.00000 0.00000 -0.21495 D60 -2.56676 -0.00000 0.00000 0.00000 0.00000 -2.56676 D61 2.31334 -0.00000 0.00000 -0.00000 -0.00000 2.31333 D62 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D63 3.13312 0.00000 0.00000 0.00000 0.00000 3.13312 D64 -0.20402 0.00000 0.00000 0.00000 0.00000 -0.20402 D65 -0.02306 0.00000 0.00000 0.00000 0.00000 -0.02306 D66 2.92299 0.00000 0.00000 0.00000 0.00000 2.92299 D67 -2.84909 0.00000 0.00000 0.00000 0.00000 -2.84909 D68 0.46852 0.00000 0.00000 0.00000 0.00000 0.46852 D69 0.48412 0.00000 0.00000 0.00000 0.00000 0.48412 D70 -2.48146 0.00000 0.00000 0.00000 0.00000 -2.48146 D71 -0.25695 -0.00000 0.00000 -0.00000 -0.00000 -0.25695 D72 2.69625 -0.00000 0.00000 -0.00000 -0.00000 2.69625 D73 2.76717 -0.00000 0.00000 -0.00000 -0.00000 2.76717 D74 -0.24004 0.00000 0.00000 0.00000 0.00000 -0.24004 D75 -0.09101 0.00000 0.00000 0.00003 0.00003 -0.09099 D76 3.02347 0.00000 0.00000 0.00002 0.00002 3.02349 D77 1.24800 -0.00000 0.00000 0.00002 0.00002 1.24802 D78 -1.92070 0.00000 0.00000 0.00002 0.00002 -1.92068 D79 -2.68763 -0.00000 0.00000 0.00002 0.00002 -2.68761 D80 0.42685 -0.00000 0.00000 0.00002 0.00002 0.42687 D81 0.00533 0.00000 0.00000 -0.00000 -0.00000 0.00533 D82 -3.13557 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.13995 -0.00000 0.00000 -0.00001 -0.00001 3.13994 D84 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D85 3.14099 -0.00000 0.00000 -0.00005 -0.00005 3.14094 D86 -0.00062 -0.00000 0.00000 -0.00005 -0.00005 -0.00067 D87 -0.00132 -0.00000 0.00000 -0.00005 -0.00005 -0.00138 D88 3.14026 -0.00000 0.00000 -0.00005 -0.00005 3.14020 D89 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D90 0.00022 -0.00000 0.00000 -0.00001 -0.00001 0.00022 D91 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D92 -3.14136 -0.00000 0.00000 -0.00001 -0.00001 -3.14136 D93 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D94 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D95 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14150 D97 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D98 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D100 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00024 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D103 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D104 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.665453D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733296 5.276102 7.319222 2 9 0 -1.124139 7.878250 3.771849 3 9 0 3.834218 9.718511 3.961273 4 8 0 3.139187 5.677386 4.877621 5 1 0 3.376305 5.429701 3.957925 6 7 0 5.318354 7.406732 0.969480 7 7 0 4.494924 6.002091 2.518938 8 7 0 4.996976 7.113155 3.110067 9 7 0 2.017023 7.547529 8.471823 10 7 0 -0.448348 9.374283 15.437611 11 6 0 4.707982 6.228369 1.237033 12 6 0 5.478125 7.936540 2.169323 13 6 0 4.934104 7.260040 4.554915 14 6 0 3.530503 6.987245 5.059297 15 6 0 2.380844 8.044483 4.920573 16 6 0 1.044650 7.520199 4.566583 17 6 0 0.090927 8.347715 4.105478 18 6 0 0.283508 9.778238 4.193667 19 6 0 1.558965 10.217522 4.182536 20 6 0 2.589603 9.395833 4.384407 21 6 0 3.039710 7.615085 6.291399 22 6 0 2.290631 6.927850 7.363306 23 6 0 1.090258 5.482051 8.895674 24 6 0 1.333308 6.743644 9.357391 25 6 0 0.942631 7.293549 10.668638 26 6 0 0.246424 6.522526 11.606319 27 6 0 -0.113454 7.052235 12.832465 28 6 0 0.221001 8.374231 13.142788 29 6 0 0.916217 9.154747 12.215226 30 6 0 1.270966 8.614277 10.991189 31 6 0 -0.149441 8.927605 14.412429 32 1 0 4.413039 5.519283 0.476850 33 1 0 5.925018 8.892392 2.399093 34 1 0 0.837736 6.466631 4.694969 35 1 0 -0.579357 10.398471 4.430212 36 1 0 3.646782 8.420253 6.691230 37 1 0 0.580767 4.667175 9.387394 38 1 0 -0.020632 5.496334 11.382906 39 1 0 -0.652583 6.446846 13.551688 40 1 0 1.175259 10.179270 12.456017 41 1 0 1.809420 9.212493 10.267277 42 1 0 5.278834 8.256620 4.810849 43 1 0 5.595460 6.522505 5.016068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245947 0.000000 3 F 5.951864 5.292235 0.000000 4 O 2.845869 4.923666 4.201601 0.000000 5 H 3.744513 5.126794 4.313187 0.981536 0.000000 6 N 7.596805 7.041401 4.061749 4.797184 4.075661 7 N 5.585371 6.055050 4.040871 2.739862 1.910399 8 N 5.634124 6.204142 2.977320 2.938887 2.485851 9 N 2.562883 5.662688 5.325451 4.204162 5.167990 10 N 9.352161 11.780697 12.254191 11.749504 12.726778 11 C 6.837294 6.569706 4.512874 4.002322 3.132809 12 C 6.900951 6.794217 3.014786 4.231936 3.728402 13 C 4.671464 6.139845 2.757940 2.414676 2.476546 14 C 3.356370 4.910917 2.959343 1.379081 1.913829 15 C 3.719781 3.692168 2.415558 2.485976 2.958838 16 C 3.617627 2.337402 3.602869 2.807096 3.190182 17 C 4.739233 1.344653 3.988998 4.125378 4.396622 18 C 5.669233 2.401948 3.558809 5.043776 5.341417 19 C 5.855495 3.583282 2.339818 4.857271 5.126051 20 C 5.130164 4.058346 1.353599 3.791062 4.065832 21 C 2.869491 4.873913 3.238075 2.400696 3.214700 22 C 1.743800 5.046036 4.663076 2.909010 3.875533 23 C 1.714968 6.074447 7.058698 4.514534 5.441518 24 C 2.543188 6.206824 6.649998 4.946357 5.920685 25 C 3.989215 7.223511 7.696133 6.400994 7.377694 26 C 4.705696 8.068169 9.029581 7.372769 8.335967 27 C 6.079555 9.154155 10.069319 8.703414 9.673080 28 C 6.767523 9.479974 9.958045 9.170702 10.148296 29 C 6.299394 8.779699 8.772702 8.418674 9.386747 30 C 4.984025 7.641801 7.563683 7.035005 8.002548 31 C 8.197059 10.736533 11.212571 10.596772 11.574233 32 H 7.352429 6.861639 5.487236 4.584155 3.633281 33 H 7.406466 7.252831 2.737575 4.923435 4.573415 34 H 3.017630 2.587233 4.482403 2.439866 2.839505 35 H 6.319288 2.661155 4.490200 6.026307 6.368594 36 H 3.733830 5.619452 3.028741 3.327183 4.060482 37 H 2.444679 6.689698 8.095908 5.282433 6.154316 38 H 4.431512 8.051052 9.368420 7.234361 8.165413 39 H 6.775448 9.895278 11.082023 9.497844 10.454990 40 H 7.123141 9.273441 8.913083 9.030840 9.981011 41 H 4.918536 7.250969 6.642405 6.581311 7.521473 42 H 5.267471 6.497749 2.223919 3.351864 3.512629 43 H 4.666299 6.967004 3.798555 2.601283 2.690453 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197790 6.630627 6.149572 0.000000 10 N 15.698820 14.237266 13.665014 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830941 15.431816 12 C 1.321305 2.197955 1.339576 7.200838 14.602659 13 C 3.608948 2.433211 1.453655 4.892258 12.323713 14 C 4.483189 2.890339 2.442518 3.774901 11.368316 15 C 4.964558 3.795860 3.315034 3.604262 10.971818 16 C 5.587179 4.289743 4.231785 4.024569 11.128608 17 C 6.168137 5.235862 5.155995 4.838917 11.391309 18 C 6.431881 5.899155 5.522104 5.126769 11.274976 19 C 5.688346 5.399747 4.754703 5.073132 11.463729 20 C 4.802534 4.315983 3.553871 4.522284 11.463112 21 C 5.792966 4.353258 3.768779 2.409295 9.945578 22 C 7.090659 5.402207 5.044669 1.299105 8.870256 23 C 9.187260 7.247410 7.169114 2.303202 7.766191 24 C 9.310066 7.570347 7.251763 1.377653 6.860294 25 C 10.641120 8.983555 8.579176 2.458622 5.385850 26 C 11.817303 10.044954 9.752071 3.743089 4.826389 27 C 13.052226 11.344989 10.983862 4.878467 3.505831 28 C 13.232857 11.694429 11.182833 5.072184 2.591205 29 C 12.202507 10.805757 10.184528 4.219951 3.506280 30 C 10.875393 9.433793 8.845824 2.835799 4.827455 31 C 14.591872 13.099004 12.550746 6.472169 1.157525 32 H 2.150521 2.099984 3.132929 8.589195 16.196249 33 H 2.149191 3.226975 2.128950 7.345688 14.520846 34 H 5.902457 4.280880 4.497686 4.101669 11.203250 35 H 7.463924 6.980648 6.605419 5.586026 11.055721 36 H 6.046471 4.896414 4.044287 2.566763 9.704609 37 H 10.040477 8.017376 8.055467 3.346272 7.734409 38 H 11.857227 9.960722 9.809708 4.102906 5.626905 39 H 13.960137 12.182619 11.890708 5.843229 3.488310 40 H 12.521691 11.278943 10.552411 4.848549 3.489127 41 H 10.100615 8.806552 8.111312 2.457409 5.644116 42 H 3.934462 3.309119 2.068724 4.954286 12.123442 43 H 4.151328 2.778069 2.083241 5.079186 12.380179 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070878 3.611972 1.516218 0.000000 15 C 4.720414 4.144174 2.695959 1.568028 0.000000 16 C 5.116125 5.057262 3.898163 2.589647 1.478376 17 C 5.834106 5.739308 4.984114 3.819860 2.449499 18 C 6.396813 5.871445 5.300931 4.368287 2.816579 19 C 5.874150 4.961423 4.502991 3.884631 2.437680 20 C 4.942299 3.921695 3.176062 2.672464 1.468741 21 C 5.500248 4.800074 2.594256 1.467357 1.580396 22 C 6.622996 6.176975 3.871093 2.617110 2.687369 23 C 8.502923 8.397719 6.064536 4.789384 4.902357 24 C 8.808754 8.382770 6.024631 4.833283 4.740767 25 C 10.211154 9.655180 7.301411 6.185112 5.972655 26 C 11.292215 10.882418 8.499446 7.339254 7.181316 27 C 12.584873 12.072710 9.697364 8.585149 8.354885 28 C 12.902896 12.175626 9.859328 8.844171 8.507554 29 C 11.977558 11.100234 8.855151 7.920851 7.522618 30 C 10.613632 9.797184 7.528490 6.552868 6.197489 31 C 14.299353 13.510935 11.215784 10.236604 9.862940 32 H 1.080589 3.137197 4.464567 4.892096 5.500285 33 H 3.150964 1.079889 2.879938 4.054623 4.431476 34 H 5.195468 5.483861 4.174847 2.766725 2.218490 35 H 7.452656 6.918512 6.345356 5.378025 3.813725 36 H 5.973171 4.902595 2.750843 2.174911 2.208852 37 H 9.268204 9.315224 7.001954 5.728533 5.882090 38 H 11.217594 11.003683 8.618674 7.404148 7.349959 39 H 13.432577 13.013954 10.621408 9.482138 9.287102 40 H 12.407875 11.373679 9.223787 8.393311 7.924246 41 H 9.942432 8.981331 6.797559 5.919198 5.502546 42 H 4.148715 2.668301 1.085132 2.174787 2.907815 43 H 3.892973 3.180757 1.092709 2.117050 3.557990 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411875 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638988 3.743036 4.083670 3.662321 2.647693 22 C 3.118494 4.179492 4.711673 4.634067 3.879969 23 C 4.785097 5.670686 6.420042 6.697615 6.157699 24 C 4.861913 5.630200 6.080698 6.236816 5.774336 25 C 6.107115 6.701622 6.966590 7.141359 6.828153 26 C 7.154747 7.721277 8.096200 8.395733 8.118030 27 C 8.359724 8.824984 9.067387 9.361480 9.174347 28 C 8.657890 9.038286 9.058804 9.245215 9.130345 29 C 7.822402 8.191485 8.070593 8.128144 8.011247 30 C 6.521026 6.991177 6.966791 7.000792 6.782271 31 C 10.017351 10.326050 10.263242 10.451472 10.405904 32 H 5.663535 6.312497 7.000461 6.629578 5.798410 33 H 5.513521 6.102871 5.985971 4.898883 3.914066 34 H 1.081343 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181819 1.088659 2.160209 3.324107 36 H 3.477831 4.397213 4.403812 3.725950 2.718606 37 H 5.620956 6.456389 7.292882 7.671622 7.171158 38 H 7.189792 7.816891 8.373313 8.753861 8.426056 39 H 9.206780 9.664213 9.977325 10.338760 10.161070 40 H 8.326517 8.617533 8.320005 8.282463 8.231952 41 H 5.995551 6.455139 6.287862 6.172268 5.937210 42 H 4.304683 5.236432 5.258280 4.251745 2.951545 43 H 4.680524 5.870302 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615456 2.219634 1.365238 0.000000 25 C 4.864294 3.588323 2.539040 1.474582 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975516 4.405987 3.776835 2.419854 28 C 7.447346 6.306965 5.211362 4.269107 2.794645 29 C 6.478542 5.512641 4.953626 3.762260 2.420059 30 C 5.120045 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722895 6.621426 5.702775 4.228325 32 H 6.331461 7.342476 9.050904 9.478809 10.911659 33 H 5.010644 6.458451 8.786973 8.609229 9.786003 34 H 2.952325 3.073052 4.321931 4.696862 6.031544 35 H 4.930406 5.374484 6.848295 6.425974 7.132668 36 H 1.084756 2.125581 4.475312 3.907888 4.939804 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.307000 4.852666 2.724079 2.737087 2.160564 39 H 8.228585 6.869494 5.064266 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629253 3.402385 41 H 4.457907 3.726151 4.039144 2.673908 2.143539 42 H 2.759940 4.148496 6.475198 6.207037 7.351452 43 H 3.058113 4.073785 6.035788 6.087851 7.361717 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421107 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452467 1.433680 2.452534 3.717609 32 H 11.926117 13.247653 13.643677 12.776300 11.401883 33 H 11.074101 12.194448 12.175027 11.023311 9.775564 34 H 6.936825 8.213801 8.682451 7.986638 6.666517 35 H 8.197645 9.056059 8.980374 8.024340 7.046521 36 H 6.270718 7.329775 7.304840 6.205642 4.916481 37 H 2.911656 4.247231 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387021 3.865792 3.390328 2.143747 1.082517 42 H 8.631955 9.740309 9.747651 8.640825 7.374789 43 H 8.487851 9.693728 9.917524 8.980640 7.666735 31 32 33 34 35 31 C 0.000000 32 H 15.054344 0.000000 33 H 13.461818 4.166409 0.000000 34 H 10.072733 5.610062 6.085704 0.000000 35 H 10.099155 8.022441 6.978582 4.187793 0.000000 36 H 8.618911 6.900819 4.882184 3.961368 5.185151 37 H 6.628382 9.737053 9.759601 5.032189 7.665983 38 H 4.579107 11.772852 11.295701 6.812252 8.525437 39 H 2.673611 14.052484 13.176718 8.981254 9.940927 40 H 2.673770 13.255156 11.196338 8.609964 8.218289 41 H 4.593537 10.782907 8.885321 6.287650 6.417486 42 H 11.050191 5.198670 2.576495 4.789659 6.249064 43 H 11.272977 4.796778 3.545917 4.768875 7.314007 36 37 38 39 40 36 H 0.000000 37 H 5.545750 0.000000 38 H 6.634082 2.243046 0.000000 39 H 8.333352 4.693584 2.450806 0.000000 40 H 6.514241 6.336645 4.950920 4.297964 0.000000 41 H 4.097762 4.789958 4.289936 4.949507 2.475359 42 H 2.495236 7.476678 8.882311 10.717241 8.887322 43 H 3.194521 6.906366 8.551617 10.578307 9.394837 41 42 43 41 H 0.000000 42 H 6.536293 0.000000 43 H 7.010373 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202186 0.0637651 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4147921296 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1444. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3426 1148. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 1735. Iteration 1 A^-1*A deviation from orthogonality is 3.53D-15 for 2333 1819. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000980 0.000000208 -0.000000507 2 9 0.000000572 0.000001937 -0.000000498 3 9 0.000001299 -0.000000134 0.000000703 4 8 -0.000000452 -0.000000072 -0.000000076 5 1 -0.000000426 0.000000125 -0.000000285 6 7 0.000000852 -0.000000195 0.000000703 7 7 -0.000000014 -0.000000221 0.000000099 8 7 0.000000392 -0.000000368 0.000000288 9 7 -0.000000152 -0.000000215 0.000000029 10 7 -0.000000723 -0.000000429 0.000000197 11 6 0.000000425 0.000000204 -0.000000002 12 6 0.000000957 -0.000000359 0.000000463 13 6 0.000000348 -0.000000722 0.000000437 14 6 0.000000225 -0.000000076 0.000000072 15 6 0.000000306 0.000000212 0.000000204 16 6 0.000000500 0.000000816 -0.000000171 17 6 0.000000758 0.000001333 -0.000000163 18 6 0.000001215 0.000001346 0.000000090 19 6 0.000001595 0.000000706 0.000000439 20 6 0.000001240 0.000000315 0.000000364 21 6 -0.000000060 -0.000000178 0.000000032 22 6 -0.000000288 -0.000000200 -0.000000175 23 6 -0.000001283 -0.000000004 -0.000000512 24 6 -0.000000723 -0.000000195 -0.000000304 25 6 -0.000000728 -0.000000271 -0.000000242 26 6 -0.000001212 -0.000000171 -0.000000430 27 6 -0.000001174 -0.000000431 -0.000000572 28 6 -0.000000638 -0.000000346 -0.000000213 29 6 -0.000000162 -0.000000489 -0.000000051 30 6 -0.000000229 -0.000000279 0.000000070 31 6 -0.000000646 -0.000000609 -0.000000241 32 1 0.000000182 0.000000301 0.000000003 33 1 0.000001250 -0.000000689 0.000000840 34 1 -0.000000109 0.000001019 -0.000000408 35 1 0.000001490 0.000001578 0.000000087 36 1 0.000000362 -0.000000572 0.000000370 37 1 -0.000001586 0.000000194 -0.000000815 38 1 -0.000001530 0.000000045 -0.000000737 39 1 -0.000001515 -0.000000147 -0.000000649 40 1 0.000000141 -0.000000625 0.000000331 41 1 0.000000079 -0.000000504 0.000000269 42 1 0.000000598 -0.000000851 0.000000609 43 1 -0.000000158 -0.000000988 0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001937 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000320 RMS 0.000000048 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= 6.82D-12 DEPred=-2.67D-11 R=-2.56D-01 Trust test=-2.56D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00268 0.00308 0.00428 0.00813 0.01031 Eigenvalues --- 0.01224 0.01536 0.01579 0.01695 0.01833 Eigenvalues --- 0.01876 0.01977 0.02049 0.02079 0.02116 Eigenvalues --- 0.02138 0.02170 0.02181 0.02195 0.02220 Eigenvalues --- 0.02228 0.02235 0.02288 0.02356 0.02448 Eigenvalues --- 0.02518 0.02571 0.02598 0.02658 0.02866 Eigenvalues --- 0.03655 0.03994 0.04478 0.05527 0.05656 Eigenvalues --- 0.05926 0.05988 0.06612 0.06732 0.07592 Eigenvalues --- 0.07793 0.08734 0.09194 0.10540 0.12677 Eigenvalues --- 0.13325 0.14750 0.15781 0.15896 0.15972 Eigenvalues --- 0.15999 0.16008 0.16023 0.16055 0.16134 Eigenvalues --- 0.16921 0.17851 0.20111 0.20946 0.21638 Eigenvalues --- 0.22027 0.22550 0.22913 0.23337 0.24014 Eigenvalues --- 0.24160 0.24367 0.24606 0.24683 0.24997 Eigenvalues --- 0.25274 0.25905 0.26350 0.27711 0.28602 Eigenvalues --- 0.29581 0.29836 0.31049 0.32001 0.32468 Eigenvalues --- 0.33173 0.33967 0.34509 0.35055 0.35165 Eigenvalues --- 0.35349 0.35392 0.35431 0.35480 0.35547 Eigenvalues --- 0.35616 0.35753 0.35890 0.36009 0.36060 Eigenvalues --- 0.36157 0.36266 0.36754 0.41024 0.42480 Eigenvalues --- 0.42758 0.44233 0.44610 0.46058 0.46790 Eigenvalues --- 0.46922 0.48184 0.48413 0.49392 0.50116 Eigenvalues --- 0.51326 0.51824 0.52475 0.52836 0.53944 Eigenvalues --- 0.55489 0.56749 0.57246 0.59526 0.60788 Eigenvalues --- 0.65020 0.67703 1.42866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-2.87577932D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67763986D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001771 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 -0.00000 0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96314 -0.00000 0.00000 0.00000 0.00000 2.96314 R22 2.77290 0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 -0.00000 0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 -0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98652 -0.00000 0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 0.00000 0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 0.00000 0.00000 0.00000 0.00000 2.05727 R31 2.51989 -0.00000 0.00000 0.00000 0.00000 2.51989 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64456 0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 0.00000 0.00000 2.70926 R45 2.61590 -0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79617 -0.00000 0.00000 -0.00000 -0.00000 1.79617 A5 1.90787 0.00000 0.00000 0.00000 0.00000 1.90787 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 -0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 -0.00000 0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93104 0.00000 0.00000 -0.00000 -0.00000 1.93104 A16 1.88966 -0.00000 0.00000 -0.00000 -0.00000 1.88966 A17 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A18 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A19 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A20 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A21 1.97115 -0.00000 0.00000 -0.00000 -0.00000 1.97114 A22 2.00502 -0.00000 0.00000 -0.00000 -0.00000 2.00502 A23 2.00656 -0.00000 0.00000 -0.00000 -0.00000 2.00656 A24 2.12703 0.00000 0.00000 0.00000 0.00000 2.12703 A25 2.10828 0.00000 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2.18929 0.00000 0.00000 0.00000 0.00000 2.18929 A45 2.02629 -0.00000 0.00000 -0.00000 -0.00000 2.02629 A46 2.14644 0.00000 0.00000 0.00000 0.00000 2.14644 A47 1.92981 -0.00000 0.00000 -0.00000 -0.00000 1.92981 A48 1.94080 0.00000 0.00000 -0.00000 -0.00000 1.94080 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19489 -0.00000 0.00000 0.00000 0.00000 2.19489 A51 2.09906 0.00000 0.00000 -0.00000 -0.00000 2.09906 A52 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A53 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A54 2.24915 0.00000 0.00000 0.00000 0.00000 2.24915 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 A57 2.21202 -0.00000 0.00000 -0.00000 -0.00000 2.21202 A58 2.12018 -0.00000 0.00000 -0.00000 -0.00000 2.12018 A59 2.08866 0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07434 0.00000 0.00000 0.00000 0.00000 2.07434 A61 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A62 2.10157 -0.00000 0.00000 -0.00000 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0.00001 1.18541 D23 2.25194 0.00000 0.00000 0.00001 0.00001 2.25195 D24 0.09525 0.00000 0.00000 0.00001 0.00001 0.09526 D25 -1.97485 0.00000 0.00000 0.00001 0.00001 -1.97484 D26 -0.00786 0.00000 0.00000 -0.00000 -0.00000 -0.00786 D27 -3.12538 0.00000 0.00000 -0.00000 -0.00000 -3.12538 D28 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00162 D29 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14060 D30 1.15002 0.00000 0.00000 0.00000 0.00000 1.15002 D31 -1.34980 0.00000 0.00000 0.00001 0.00001 -1.34979 D32 -2.65835 0.00000 0.00000 0.00001 0.00001 -2.65835 D33 -3.01850 0.00000 0.00000 0.00000 0.00000 -3.01849 D34 0.76487 0.00000 0.00000 0.00001 0.00001 0.76488 D35 -0.54369 0.00000 0.00000 0.00000 0.00000 -0.54368 D36 -0.92345 0.00000 0.00000 0.00000 0.00000 -0.92345 D37 2.85992 0.00000 0.00000 0.00001 0.00001 2.85992 D38 1.55136 -0.00000 0.00000 0.00000 0.00000 1.55136 D39 -0.03813 -0.00000 0.00000 -0.00000 -0.00000 -0.03814 D40 -2.56368 -0.00000 0.00000 -0.00000 -0.00000 -2.56368 D41 2.45033 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-0.00000 -0.21495 D60 -2.56676 0.00000 0.00000 -0.00000 -0.00000 -2.56676 D61 2.31333 0.00000 0.00000 0.00000 0.00000 2.31334 D62 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D63 3.13312 -0.00000 0.00000 -0.00000 -0.00000 3.13312 D64 -0.20402 0.00000 0.00000 -0.00000 -0.00000 -0.20402 D65 -0.02306 -0.00000 0.00000 -0.00000 -0.00000 -0.02306 D66 2.92299 0.00000 0.00000 -0.00000 -0.00000 2.92299 D67 -2.84909 -0.00000 0.00000 -0.00000 -0.00000 -2.84909 D68 0.46852 0.00000 0.00000 -0.00000 -0.00000 0.46852 D69 0.48412 -0.00000 0.00000 -0.00000 -0.00000 0.48412 D70 -2.48146 -0.00000 0.00000 -0.00000 -0.00000 -2.48146 D71 -0.25695 0.00000 0.00000 0.00000 0.00000 -0.25695 D72 2.69625 0.00000 0.00000 0.00000 0.00000 2.69625 D73 2.76717 0.00000 0.00000 0.00000 0.00000 2.76717 D74 -0.24004 0.00000 0.00000 -0.00000 -0.00000 -0.24004 D75 -0.09099 -0.00000 0.00000 -0.00002 -0.00002 -0.09101 D76 3.02349 -0.00000 0.00000 -0.00002 -0.00002 3.02347 D77 1.24802 0.00000 0.00000 -0.00002 -0.00002 1.24800 D78 -1.92068 -0.00000 0.00000 -0.00001 -0.00001 -1.92070 D79 -2.68761 0.00000 0.00000 -0.00002 -0.00002 -2.68763 D80 0.42687 0.00000 0.00000 -0.00001 -0.00001 0.42686 D81 0.00533 -0.00000 0.00000 0.00000 0.00000 0.00533 D82 -3.13557 -0.00000 0.00000 -0.00000 -0.00000 -3.13557 D83 3.13994 0.00000 0.00000 0.00000 0.00000 3.13995 D84 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D85 3.14094 0.00000 0.00000 0.00003 0.00003 3.14097 D86 -0.00067 0.00000 0.00000 0.00003 0.00003 -0.00063 D87 -0.00138 0.00000 0.00000 0.00003 0.00003 -0.00134 D88 3.14020 0.00000 0.00000 0.00004 0.00004 3.14024 D89 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14151 D90 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D91 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D92 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D93 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D94 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D95 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D96 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D98 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 D100 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D101 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D103 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D104 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D105 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.234309D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733267 5.276111 7.319213 2 9 0 -1.124134 7.878249 3.771824 3 9 0 3.834225 9.718507 3.961279 4 8 0 3.139184 5.677385 4.877625 5 1 0 3.376295 5.429703 3.957927 6 7 0 5.318365 7.406734 0.969488 7 7 0 4.494914 6.002098 2.518939 8 7 0 4.996977 7.113155 3.110072 9 7 0 2.017024 7.547527 8.471827 10 7 0 -0.448334 9.374280 15.437620 11 6 0 4.707979 6.228378 1.237035 12 6 0 5.478139 7.936537 2.169333 13 6 0 4.934104 7.260037 4.554921 14 6 0 3.530501 6.987244 5.059300 15 6 0 2.380842 8.044482 4.920571 16 6 0 1.044650 7.520199 4.566574 17 6 0 0.090931 8.347714 4.105460 18 6 0 0.283512 9.778237 4.193646 19 6 0 1.558970 10.217520 4.182524 20 6 0 2.589606 9.395831 4.384404 21 6 0 3.039703 7.615086 6.291399 22 6 0 2.290622 6.927852 7.363305 23 6 0 1.090234 5.482059 8.895668 24 6 0 1.333302 6.743646 9.357392 25 6 0 0.942632 7.293549 10.668642 26 6 0 0.246449 6.522516 11.606334 27 6 0 -0.113425 7.052225 12.832481 28 6 0 0.221010 8.374228 13.142795 29 6 0 0.916202 9.154752 12.215222 30 6 0 1.270948 8.614284 10.991184 31 6 0 -0.149430 8.927602 14.412437 32 1 0 4.413030 5.519297 0.476849 33 1 0 5.925043 8.892382 2.399107 34 1 0 0.837734 6.466631 4.694961 35 1 0 -0.579354 10.398471 4.430184 36 1 0 3.646773 8.420254 6.691232 37 1 0 0.580731 4.667187 9.387382 38 1 0 -0.020588 5.496319 11.382930 39 1 0 -0.652536 6.446829 13.551713 40 1 0 1.175229 10.179281 12.456006 41 1 0 1.809383 9.212505 10.267264 42 1 0 5.278836 8.256615 4.810858 43 1 0 5.595457 6.522498 5.016074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245935 0.000000 3 F 5.951859 5.292236 0.000000 4 O 2.845870 4.923665 4.201600 0.000000 5 H 3.744513 5.126780 4.313184 0.981536 0.000000 6 N 7.596808 7.041393 4.061747 4.797188 4.075666 7 N 5.585372 6.055028 4.040860 2.739862 1.910401 8 N 5.634128 6.204134 2.977315 2.938889 2.485855 9 N 2.562883 5.662710 5.325450 4.204160 5.167988 10 N 9.352161 11.780731 12.254192 11.749503 12.726777 11 C 6.837295 6.569685 4.512865 4.002325 3.132813 12 C 6.900956 6.794217 3.014788 4.231940 3.728408 13 C 4.671470 6.139843 2.757938 2.414676 2.476548 14 C 3.356372 4.910917 2.959340 1.379081 1.913828 15 C 3.719774 3.692168 2.415558 2.485976 2.958831 16 C 3.617616 2.337403 3.602869 2.807096 3.190171 17 C 4.739222 1.344653 3.988998 4.125378 4.396609 18 C 5.669223 2.401948 3.558809 5.043776 5.341406 19 C 5.855487 3.583281 2.339818 4.857270 5.126043 20 C 5.130157 4.058346 1.353599 3.791061 4.065825 21 C 2.869491 4.873915 3.238071 2.400695 3.214698 22 C 1.743800 5.046043 4.663073 2.909009 3.875531 23 C 1.714968 6.074449 7.058695 4.514534 5.441517 24 C 2.543188 6.206842 6.649996 4.946356 5.920684 25 C 3.989215 7.223538 7.696133 6.400993 7.377692 26 C 4.705695 8.068213 9.029583 7.372767 8.335965 27 C 6.079554 9.154199 10.069321 8.703412 9.673078 28 C 6.767523 9.480006 9.958045 9.170700 10.148294 29 C 6.299394 8.779716 8.772699 8.418674 9.386745 30 C 4.984025 7.641814 7.563680 7.035004 8.002546 31 C 8.197058 10.736566 11.212571 10.596770 11.574231 32 H 7.352429 6.861610 5.487225 4.584158 3.633283 33 H 7.406473 7.252841 2.737587 4.923440 4.573421 34 H 3.017618 2.587232 4.482404 2.439867 2.839496 35 H 6.319278 2.661154 4.490200 6.026308 6.368583 36 H 3.733832 5.619454 3.028736 3.327183 4.060481 37 H 2.444679 6.689692 8.095904 5.282433 6.154316 38 H 4.431512 8.051108 9.368424 7.234358 8.165410 39 H 6.775448 9.895332 11.082027 9.497841 10.454987 40 H 7.123141 9.273448 8.913078 9.030839 9.981009 41 H 4.918536 7.250965 6.642399 6.581311 7.521472 42 H 5.267476 6.497751 2.223919 3.351864 3.512632 43 H 4.666309 6.967002 3.798553 2.601280 2.690456 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197791 6.630624 6.149570 0.000000 10 N 15.698819 14.237263 13.665011 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431814 12 C 1.321305 2.197955 1.339576 7.200839 14.602659 13 C 3.608948 2.433212 1.453655 4.892255 12.323710 14 C 4.483190 2.890336 2.442518 3.774900 11.368316 15 C 4.964557 3.795849 3.315032 3.604268 10.971824 16 C 5.587177 4.289727 4.231780 4.024582 11.128624 17 C 6.168130 5.235841 5.155988 4.838936 11.391335 18 C 6.431872 5.899134 5.522096 5.126789 11.275005 19 C 5.688337 5.399729 4.754695 5.073145 11.463748 20 C 4.802529 4.315968 3.553866 4.522290 11.463121 21 C 5.792966 4.353254 3.768779 2.409295 9.945579 22 C 7.090660 5.402204 5.044669 1.299105 8.870257 23 C 9.187263 7.247411 7.169116 2.303202 7.766191 24 C 9.310068 7.570345 7.251762 1.377653 6.860294 25 C 10.641121 8.983553 8.579174 2.458622 5.385850 26 C 11.817305 10.044951 9.752068 3.743089 4.826389 27 C 13.052227 11.344986 10.983859 4.878467 3.505832 28 C 13.232857 11.694425 11.182830 5.072183 2.591206 29 C 12.202506 10.805754 10.184527 4.219951 3.506280 30 C 10.875392 9.433791 8.845824 2.835799 4.827455 31 C 14.591872 13.099001 12.550744 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589193 16.196247 33 H 2.149191 3.226975 2.128950 7.345691 14.520846 34 H 5.902458 4.280868 4.497685 4.101680 11.203264 35 H 7.463913 6.980627 6.605411 5.586049 11.055758 36 H 6.046470 4.896412 4.044287 2.566760 9.704606 37 H 10.040481 8.017377 8.055471 3.346273 7.734409 38 H 11.857229 9.960718 9.809704 4.102906 5.626906 39 H 13.960139 12.182616 11.890704 5.843229 3.488311 40 H 12.521690 11.278940 10.552411 4.848549 3.489127 41 H 10.100614 8.806550 8.111314 2.457409 5.644116 42 H 3.934461 3.309119 2.068723 4.954282 12.123437 43 H 4.151327 2.778074 2.083241 5.079182 12.380173 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070877 3.611974 1.516218 0.000000 15 C 4.720406 4.144178 2.695960 1.568029 0.000000 16 C 5.116112 5.057265 3.898163 2.589647 1.478376 17 C 5.834087 5.739308 4.984113 3.819860 2.449499 18 C 6.396793 5.871444 5.300930 4.368287 2.816579 19 C 5.874131 4.961422 4.502990 3.884631 2.437680 20 C 4.942286 3.921696 3.176061 2.672463 1.468741 21 C 5.500245 4.800076 2.594257 1.467357 1.580395 22 C 6.622995 6.176978 3.871094 2.617111 2.687369 23 C 8.502925 8.397723 6.064539 4.789385 4.902355 24 C 8.808754 8.382771 6.024630 4.833283 4.740770 25 C 10.211153 9.655181 7.301409 6.185112 5.972661 26 C 11.292216 10.882418 8.499440 7.339253 7.181326 27 C 12.584873 12.072710 9.697358 8.585148 8.354895 28 C 12.902895 12.175626 9.859324 8.844171 8.507560 29 C 11.977555 11.100235 8.855151 7.920851 7.522620 30 C 10.613630 9.797186 7.528491 6.552868 6.197490 31 C 14.299352 13.510934 11.215780 10.236604 9.862946 32 H 1.080589 3.137197 4.464567 4.892094 5.500274 33 H 3.150964 1.079889 2.879938 4.054628 4.431487 34 H 5.195461 5.483866 4.174848 2.766727 2.218490 35 H 7.452635 6.918511 6.345356 5.378026 3.813725 36 H 5.973168 4.902596 2.750845 2.174911 2.208852 37 H 9.268207 9.315229 7.001958 5.728535 5.882086 38 H 11.217595 11.003683 8.618665 7.404147 7.349972 39 H 13.432577 13.013953 10.621399 9.482137 9.287114 40 H 12.407872 11.373680 9.223789 8.393311 7.924245 41 H 9.942429 8.981333 6.797564 5.919199 5.502542 42 H 4.148715 2.668300 1.085132 2.174787 2.907818 43 H 3.892975 3.180755 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743038 4.083672 3.662321 2.647692 22 C 3.118497 4.179498 4.711679 4.634070 3.879970 23 C 4.785096 5.670686 6.420043 6.697614 6.157697 24 C 4.861923 5.630214 6.080713 6.236826 5.774340 25 C 6.107128 6.701643 6.966612 7.141374 6.828160 26 C 7.154769 7.721312 8.096236 8.395757 8.118042 27 C 8.359746 8.825019 9.067424 9.361504 9.174360 28 C 8.657905 9.038311 9.058831 9.245233 9.130353 29 C 7.822409 8.191498 8.070608 8.128153 8.011250 30 C 6.521031 6.991187 6.966802 7.000798 6.782272 31 C 10.017367 10.326075 10.263270 10.451491 10.405913 32 H 5.663518 6.312471 7.000434 6.629554 5.798394 33 H 5.513532 6.102881 5.985982 4.898894 3.914077 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181819 1.088659 2.160210 3.324107 36 H 3.477832 4.397214 4.403814 3.725950 2.718604 37 H 5.620951 6.456384 7.292878 7.671617 7.171154 38 H 7.189821 7.816934 8.373356 8.753890 8.426071 39 H 9.206807 9.664254 9.977368 10.338790 10.161086 40 H 8.326519 8.617539 8.320011 8.282466 8.231952 41 H 5.995547 6.455135 6.287858 6.172262 5.937204 42 H 4.304685 5.236434 5.258283 4.251748 2.951547 43 H 4.680523 5.870301 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615457 2.219634 1.365237 0.000000 25 C 4.864294 3.588323 2.539039 1.474583 0.000000 26 C 6.102828 4.727181 3.023613 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269106 2.794645 29 C 6.478542 5.512641 4.953625 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331457 7.342474 9.050904 9.478808 10.911658 33 H 5.010649 6.458456 8.786978 8.609232 9.786005 34 H 2.952326 3.073055 4.321930 4.696870 6.031556 35 H 4.930409 5.374491 6.848298 6.425993 7.132696 36 H 1.084756 2.125580 4.475313 3.907887 4.939802 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457907 3.726151 4.039144 2.673909 2.143539 42 H 2.759941 4.148496 6.475200 6.207035 7.351449 43 H 3.058117 4.073787 6.035793 6.087850 7.361714 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717609 32 H 11.926118 13.247653 13.643675 12.776296 11.401879 33 H 11.074101 12.194448 12.175028 11.023313 9.775567 34 H 6.936845 8.213821 8.682464 7.986644 6.666521 35 H 8.197689 9.056106 8.980409 8.024360 7.046535 36 H 6.270714 7.329771 7.304837 6.205641 4.916481 37 H 2.911656 4.247230 5.289109 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631947 9.740301 9.747647 8.640824 7.374789 43 H 8.487839 9.693718 9.917519 8.980641 7.666739 31 32 33 34 35 31 C 0.000000 32 H 15.054342 0.000000 33 H 13.461819 4.166409 0.000000 34 H 10.072746 5.610050 6.085715 0.000000 35 H 10.099192 8.022412 6.978592 4.187793 0.000000 36 H 8.618908 6.900815 4.882187 3.961369 5.185155 37 H 6.628382 9.737054 9.759608 5.032183 7.665979 38 H 4.579107 11.772854 11.295700 6.812279 8.525491 39 H 2.673611 14.052485 13.176718 8.981278 9.940982 40 H 2.673770 13.255151 11.196341 8.609965 8.218299 41 H 4.593538 10.782902 8.885326 6.287645 6.417482 42 H 11.050186 5.198669 2.576495 4.789662 6.249068 43 H 11.272972 4.796781 3.545912 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634076 2.243045 0.000000 39 H 8.333347 4.693583 2.450806 0.000000 40 H 6.514241 6.336645 4.950920 4.297964 0.000000 41 H 4.097764 4.789958 4.289936 4.949507 2.475359 42 H 2.495238 7.476681 8.882300 10.717231 8.887324 43 H 3.194526 6.906374 8.551600 10.578292 9.394843 41 42 43 41 H 0.000000 42 H 6.536298 0.000000 43 H 7.010384 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202185 0.0637651 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4147729667 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000022 0.000015 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 415. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3045 3002. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 415. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2253 208. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000994 -0.000000041 -0.000000509 2 9 0.000000740 0.000001934 -0.000000416 3 9 0.000001341 -0.000000114 0.000000657 4 8 -0.000000455 0.000000028 -0.000000290 5 1 -0.000000376 0.000000046 -0.000000178 6 7 0.000000886 -0.000000063 0.000000189 7 7 0.000000221 0.000000076 0.000000068 8 7 0.000000379 -0.000000519 0.000000376 9 7 -0.000000433 -0.000000250 0.000000004 10 7 -0.000000582 -0.000000704 -0.000000337 11 6 0.000000281 -0.000000116 0.000000320 12 6 0.000000826 -0.000000475 0.000000849 13 6 0.000000205 -0.000000634 0.000000279 14 6 0.000000026 -0.000000281 0.000000088 15 6 0.000000726 0.000000318 0.000000100 16 6 0.000000169 0.000000943 -0.000000257 17 6 0.000000634 0.000001495 -0.000000254 18 6 0.000001397 0.000001173 0.000000171 19 6 0.000001366 0.000000761 0.000000404 20 6 0.000001083 0.000000409 0.000000386 21 6 0.000000230 -0.000000266 0.000000201 22 6 -0.000000391 -0.000000105 -0.000000011 23 6 -0.000001076 0.000000124 -0.000000576 24 6 -0.000000713 -0.000000070 -0.000000330 25 6 -0.000000717 -0.000000215 -0.000000275 26 6 -0.000001146 -0.000000081 -0.000000616 27 6 -0.000001212 -0.000000216 -0.000000458 28 6 -0.000000682 -0.000000480 -0.000000227 29 6 -0.000000167 -0.000000463 0.000000089 30 6 -0.000000233 -0.000000553 0.000000016 31 6 -0.000000765 -0.000000299 0.000000280 32 1 0.000000216 0.000000332 -0.000000079 33 1 0.000001245 -0.000000594 0.000000843 34 1 -0.000000095 0.000000851 -0.000000428 35 1 0.000001575 0.000001555 0.000000104 36 1 0.000000385 -0.000000524 0.000000420 37 1 -0.000001544 0.000000151 -0.000000817 38 1 -0.000001595 0.000000031 -0.000000754 39 1 -0.000001565 -0.000000121 -0.000000665 40 1 0.000000180 -0.000000665 0.000000368 41 1 0.000000153 -0.000000505 0.000000271 42 1 0.000000605 -0.000000854 0.000000643 43 1 -0.000000128 -0.000001017 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001934 RMS 0.000000658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000062 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= 1.91D-11 DEPred=-1.23D-11 R=-1.55D+00 Trust test=-1.55D+00 RLast= 8.67D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00268 0.00308 0.00428 0.00813 0.01031 Eigenvalues --- 0.01224 0.01536 0.01579 0.01695 0.01833 Eigenvalues --- 0.01876 0.01977 0.02049 0.02079 0.02116 Eigenvalues --- 0.02138 0.02170 0.02181 0.02195 0.02220 Eigenvalues --- 0.02228 0.02235 0.02288 0.02356 0.02448 Eigenvalues --- 0.02518 0.02571 0.02598 0.02658 0.02866 Eigenvalues --- 0.03655 0.03994 0.04478 0.05527 0.05656 Eigenvalues --- 0.05926 0.05988 0.06612 0.06732 0.07592 Eigenvalues --- 0.07793 0.08734 0.09194 0.10540 0.12677 Eigenvalues --- 0.13325 0.14750 0.15781 0.15896 0.15972 Eigenvalues --- 0.15999 0.16008 0.16023 0.16055 0.16134 Eigenvalues --- 0.16921 0.17851 0.20111 0.20946 0.21638 Eigenvalues --- 0.22027 0.22550 0.22913 0.23337 0.24014 Eigenvalues --- 0.24160 0.24367 0.24606 0.24683 0.24997 Eigenvalues --- 0.25274 0.25905 0.26350 0.27711 0.28602 Eigenvalues --- 0.29581 0.29836 0.31049 0.32001 0.32468 Eigenvalues --- 0.33173 0.33967 0.34509 0.35055 0.35165 Eigenvalues --- 0.35349 0.35392 0.35431 0.35480 0.35547 Eigenvalues --- 0.35616 0.35753 0.35890 0.36009 0.36060 Eigenvalues --- 0.36157 0.36266 0.36754 0.41024 0.42480 Eigenvalues --- 0.42758 0.44233 0.44610 0.46058 0.46790 Eigenvalues --- 0.46922 0.48184 0.48413 0.49392 0.50116 Eigenvalues --- 0.51326 0.51824 0.52475 0.52836 0.53944 Eigenvalues --- 0.55489 0.56749 0.57246 0.59526 0.60788 Eigenvalues --- 0.65020 0.67703 1.42866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-7.19217891D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67763995D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002901 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 0.00000 0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 -0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 -0.00000 0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96314 0.00000 0.00000 -0.00000 -0.00000 2.96314 R22 2.77290 0.00000 0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 0.00000 0.00000 -0.00000 -0.00000 2.77552 R25 2.98651 0.00000 0.00000 0.00000 0.00000 2.98652 R26 2.54025 -0.00000 0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 -0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 -0.00000 0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 -0.00000 0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 0.00000 0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64280 0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 0.00000 0.00000 2.70926 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 -0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79617 0.00000 0.00000 0.00000 0.00000 1.79617 A5 1.90787 0.00000 0.00000 -0.00000 -0.00000 1.90787 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99788 -0.00000 0.00000 0.00000 0.00000 1.99788 A10 2.15941 -0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 -0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 -0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88966 0.00000 0.00000 0.00000 0.00000 1.88966 A17 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A18 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A19 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A20 1.90505 -0.00000 0.00000 -0.00000 -0.00000 1.90505 A21 1.97114 0.00000 0.00000 0.00000 0.00000 1.97115 A22 2.00502 -0.00000 0.00000 0.00000 0.00000 2.00502 A23 2.00656 -0.00000 0.00000 0.00000 0.00000 2.00656 A24 2.12703 -0.00000 0.00000 -0.00000 -0.00000 2.12703 A25 2.10828 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.18929 A45 2.02629 -0.00000 0.00000 0.00000 0.00000 2.02629 A46 2.14644 -0.00000 0.00000 -0.00000 -0.00000 2.14644 A47 1.92981 0.00000 0.00000 0.00000 0.00000 1.92981 A48 1.94080 0.00000 0.00000 0.00000 0.00000 1.94080 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19489 0.00000 0.00000 -0.00000 -0.00000 2.19489 A51 2.09906 -0.00000 0.00000 0.00000 0.00000 2.09906 A52 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A53 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A54 2.24915 -0.00000 0.00000 -0.00000 -0.00000 2.24915 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07772 -0.00000 0.00000 -0.00000 -0.00000 2.07772 A57 2.21202 0.00000 0.00000 0.00000 0.00000 2.21202 A58 2.12018 0.00000 0.00000 0.00000 0.00000 2.12018 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07434 -0.00000 0.00000 -0.00000 -0.00000 2.07434 A61 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A62 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 -0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A67 2.09400 -0.00000 0.00000 -0.00000 -0.00000 2.09400 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A71 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A72 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 0.00000 -0.00000 -0.00000 2.07645 A75 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A76 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A77 3.14184 -0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00920 0.00000 0.00000 -0.00000 -0.00000 0.00920 D2 3.12517 0.00000 0.00000 -0.00000 -0.00000 3.12516 D3 -0.00783 -0.00000 0.00000 0.00000 0.00000 -0.00782 D4 3.14006 -0.00000 0.00000 0.00001 0.00001 3.14006 D5 -0.81325 0.00000 0.00000 0.00002 0.00002 -0.81323 D6 1.73350 0.00000 0.00000 0.00002 0.00002 1.73352 D7 2.95449 0.00000 0.00000 0.00002 0.00002 2.95451 D8 -0.00820 0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D10 0.00769 -0.00000 0.00000 0.00000 0.00000 0.00769 D11 -3.13188 0.00000 0.00000 0.00000 0.00000 -3.13188 D12 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D13 3.12649 -0.00000 0.00000 -0.00000 -0.00000 3.12649 D14 0.00525 -0.00000 0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00505 0.00000 0.00000 -0.00000 -0.00000 -0.00506 D17 3.13461 -0.00000 0.00000 -0.00000 -0.00000 3.13461 D18 -3.12953 0.00000 0.00000 0.00000 0.00000 -3.12953 D19 0.01013 -0.00000 0.00000 0.00000 0.00000 0.01014 D20 -0.87098 -0.00000 0.00000 -0.00001 -0.00001 -0.87100 D21 -3.02767 -0.00000 0.00000 -0.00001 -0.00001 -3.02769 D22 1.18541 -0.00000 0.00000 -0.00001 -0.00001 1.18540 D23 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2.45032 0.00000 0.00000 0.00001 0.00001 2.45033 D42 -0.07523 0.00000 0.00000 0.00000 0.00000 -0.07522 D43 0.10053 -0.00000 0.00000 -0.00001 -0.00001 0.10052 D44 2.67384 -0.00000 0.00000 -0.00000 -0.00000 2.67384 D45 -2.36174 -0.00000 0.00000 -0.00000 -0.00000 -2.36175 D46 0.21157 -0.00000 0.00000 -0.00000 -0.00000 0.21157 D47 -2.85263 -0.00000 0.00000 -0.00001 -0.00001 -2.85264 D48 0.30341 -0.00000 0.00000 -0.00001 -0.00001 0.30340 D49 -0.25728 -0.00000 0.00000 -0.00000 -0.00000 -0.25728 D50 2.89876 0.00000 0.00000 -0.00000 -0.00000 2.89875 D51 2.32185 -0.00000 0.00000 -0.00001 -0.00001 2.32185 D52 -0.80530 -0.00000 0.00000 -0.00001 -0.00001 -0.80530 D53 0.03046 0.00000 0.00000 0.00001 0.00001 0.03047 D54 3.04216 0.00000 0.00000 0.00001 0.00001 3.04217 D55 -2.52106 -0.00000 0.00000 0.00000 0.00000 -2.52106 D56 0.49064 0.00000 0.00000 0.00000 0.00000 0.49065 D57 1.19109 0.00000 0.00000 0.00001 0.00001 1.19110 D58 -2.08039 0.00000 0.00000 0.00001 0.00001 -2.08039 D59 -0.21495 -0.00000 0.00000 0.00000 0.00000 -0.21495 D60 -2.56676 0.00000 0.00000 0.00000 0.00000 -2.56675 D61 2.31334 -0.00000 0.00000 -0.00000 -0.00000 2.31333 D62 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D63 3.13312 0.00000 0.00000 0.00000 0.00000 3.13312 D64 -0.20402 0.00000 0.00000 0.00000 0.00000 -0.20402 D65 -0.02306 0.00000 0.00000 0.00000 0.00000 -0.02306 D66 2.92299 -0.00000 0.00000 0.00000 0.00000 2.92299 D67 -2.84909 0.00000 0.00000 0.00000 0.00000 -2.84909 D68 0.46852 -0.00000 0.00000 0.00000 0.00000 0.46852 D69 0.48412 0.00000 0.00000 0.00000 0.00000 0.48412 D70 -2.48146 0.00000 0.00000 0.00000 0.00000 -2.48146 D71 -0.25695 -0.00000 0.00000 -0.00000 -0.00000 -0.25695 D72 2.69625 -0.00000 0.00000 -0.00000 -0.00000 2.69625 D73 2.76717 0.00000 0.00000 -0.00000 -0.00000 2.76717 D74 -0.24004 -0.00000 0.00000 -0.00000 -0.00000 -0.24004 D75 -0.09101 0.00000 0.00000 0.00003 0.00003 -0.09098 D76 3.02347 0.00000 0.00000 0.00002 0.00002 3.02350 D77 1.24800 -0.00000 0.00000 0.00002 0.00002 1.24803 D78 -1.92070 0.00000 0.00000 0.00002 0.00002 -1.92068 D79 -2.68763 -0.00000 0.00000 0.00002 0.00002 -2.68760 D80 0.42686 -0.00000 0.00000 0.00002 0.00002 0.42688 D81 0.00533 0.00000 0.00000 -0.00000 -0.00000 0.00533 D82 -3.13557 -0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.13995 -0.00000 0.00000 -0.00001 -0.00001 3.13994 D84 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D85 3.14097 -0.00000 0.00000 -0.00005 -0.00005 3.14092 D86 -0.00063 -0.00000 0.00000 -0.00005 -0.00005 -0.00068 D87 -0.00134 -0.00000 0.00000 -0.00005 -0.00005 -0.00139 D88 3.14024 -0.00000 0.00000 -0.00005 -0.00005 3.14019 D89 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D90 0.00022 -0.00000 0.00000 -0.00001 -0.00001 0.00022 D91 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D92 -3.14136 -0.00000 0.00000 -0.00001 -0.00001 -3.14137 D93 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D94 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D95 0.00015 0.00000 0.00000 0.00000 0.00000 0.00016 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14150 D97 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D98 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D100 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00024 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D103 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D104 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.973358D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733312 5.276097 7.319226 2 9 0 -1.124143 7.878250 3.771869 3 9 0 3.834215 9.718512 3.961268 4 8 0 3.139191 5.677386 4.877619 5 1 0 3.376311 5.429700 3.957924 6 7 0 5.318344 7.406731 0.969474 7 7 0 4.494932 6.002086 2.518937 8 7 0 4.996975 7.113156 3.110062 9 7 0 2.017026 7.547528 8.471822 10 7 0 -0.448360 9.374287 15.437604 11 6 0 4.707983 6.228364 1.237031 12 6 0 5.478114 7.936543 2.169316 13 6 0 4.934106 7.260043 4.554910 14 6 0 3.530506 6.987245 5.059295 15 6 0 2.380846 8.044483 4.920575 16 6 0 1.044651 7.520199 4.566590 17 6 0 0.090925 8.347715 4.105492 18 6 0 0.283506 9.778238 4.193684 19 6 0 1.558962 10.217522 4.182546 20 6 0 2.589602 9.395834 4.384410 21 6 0 3.039716 7.615084 6.291399 22 6 0 2.290639 6.927849 7.363307 23 6 0 1.090271 5.482047 8.895677 24 6 0 1.333313 6.743643 9.357391 25 6 0 0.942631 7.293549 10.668636 26 6 0 0.246409 6.522531 11.606310 27 6 0 -0.113471 7.052241 12.832454 28 6 0 0.220995 8.374233 13.142783 29 6 0 0.916225 9.154744 12.215227 30 6 0 1.270977 8.614273 10.991191 31 6 0 -0.149451 8.927609 14.412423 32 1 0 4.413045 5.519273 0.476850 33 1 0 5.924999 8.892399 2.399083 34 1 0 0.837738 6.466630 4.694974 35 1 0 -0.579358 10.398470 4.430236 36 1 0 3.646788 8.420252 6.691230 37 1 0 0.580784 4.667169 9.387399 38 1 0 -0.020657 5.496344 11.382892 39 1 0 -0.652613 6.446856 13.551672 40 1 0 1.175276 10.179264 12.456022 41 1 0 1.809442 9.212485 10.267284 42 1 0 5.278833 8.256623 4.810843 43 1 0 5.595464 6.522509 5.016063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245950 0.000000 3 F 5.951867 5.292235 0.000000 4 O 2.845869 4.923667 4.201601 0.000000 5 H 3.744514 5.126803 4.313189 0.981536 0.000000 6 N 7.596802 7.041405 4.061749 4.797181 4.075657 7 N 5.585371 6.055067 4.040877 2.739862 1.910399 8 N 5.634123 6.204148 2.977322 2.938886 2.485849 9 N 2.562883 5.662675 5.325452 4.204163 5.167991 10 N 9.352161 11.780670 12.254192 11.749506 12.726780 11 C 6.837293 6.569720 4.512879 4.002320 3.132806 12 C 6.900948 6.794216 3.014783 4.231933 3.728399 13 C 4.671463 6.139847 2.757942 2.414677 2.476544 14 C 3.356370 4.910918 2.959344 1.379081 1.913829 15 C 3.719783 3.692169 2.415559 2.485976 2.958841 16 C 3.617630 2.337403 3.602869 2.807097 3.190188 17 C 4.739236 1.344653 3.988998 4.125380 4.396630 18 C 5.669235 2.401948 3.558809 5.043777 5.341424 19 C 5.855496 3.583281 2.339818 4.857271 5.126057 20 C 5.130166 4.058346 1.353599 3.791062 4.065836 21 C 2.869491 4.873912 3.238078 2.400696 3.214701 22 C 1.743800 5.046031 4.663078 2.909010 3.875534 23 C 1.714968 6.074441 7.058701 4.514535 5.441518 24 C 2.543188 6.206810 6.650000 4.946358 5.920686 25 C 3.989215 7.223492 7.696134 6.400995 7.377695 26 C 4.705695 8.068139 9.029580 7.372770 8.335968 27 C 6.079555 9.154123 10.069318 8.703416 9.673081 28 C 6.767523 9.479949 9.958045 9.170703 10.148297 29 C 6.299394 8.779683 8.772704 8.418675 9.386747 30 C 4.984025 7.641790 7.563686 7.035005 8.002548 31 C 8.197059 10.736507 11.212571 10.596773 11.574235 32 H 7.352429 6.861659 5.487242 4.584154 3.633279 33 H 7.406462 7.252823 2.737566 4.923431 4.573411 34 H 3.017634 2.587233 4.482403 2.439866 2.839510 35 H 6.319289 2.661155 4.490200 6.026308 6.368601 36 H 3.733829 5.619450 3.028745 3.327184 4.060482 37 H 2.444679 6.689693 8.095910 5.282433 6.154317 38 H 4.431512 8.051015 9.368418 7.234362 8.165414 39 H 6.775449 9.895241 11.082022 9.497845 10.454991 40 H 7.123141 9.273431 8.913086 9.030840 9.981012 41 H 4.918536 7.250968 6.642410 6.581310 7.521474 42 H 5.267470 6.497749 2.223919 3.351864 3.512628 43 H 4.666296 6.967006 3.798556 2.601284 2.690452 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197790 6.630630 6.149573 0.000000 10 N 15.698820 14.237269 13.665017 7.611655 0.000000 11 C 1.353764 1.319043 2.091559 7.830942 15.431817 12 C 1.321305 2.197955 1.339576 7.200837 14.602660 13 C 3.608948 2.433211 1.453655 4.892260 12.323717 14 C 4.483188 2.890342 2.442518 3.774901 11.368317 15 C 4.964557 3.795867 3.315035 3.604259 10.971813 16 C 5.587180 4.289754 4.231788 4.024562 11.128596 17 C 6.168142 5.235877 5.156001 4.838905 11.391288 18 C 6.431887 5.899170 5.522110 5.126756 11.274952 19 C 5.688351 5.399761 4.754708 5.073123 11.463713 20 C 4.802536 4.315992 3.553875 4.522280 11.463105 21 C 5.792965 4.353261 3.768779 2.409295 9.945579 22 C 7.090658 5.402209 5.044669 1.299105 8.870257 23 C 9.187258 7.247411 7.169114 2.303202 7.766191 24 C 9.310065 7.570349 7.251763 1.377652 6.860295 25 C 10.641119 8.983558 8.579177 2.458621 5.385850 26 C 11.817302 10.044957 9.752074 3.743089 4.826389 27 C 13.052225 11.344992 10.983865 4.878467 3.505831 28 C 13.232857 11.694431 11.182835 5.072183 2.591206 29 C 12.202507 10.805759 10.184529 4.219951 3.506281 30 C 10.875392 9.433795 8.845824 2.835799 4.827456 31 C 14.591872 13.099007 12.550749 6.472170 1.157525 32 H 2.150521 2.099984 3.132929 8.589197 16.196251 33 H 2.149191 3.226975 2.128950 7.345686 14.520846 34 H 5.902455 4.280888 4.497687 4.101663 11.203241 35 H 7.463931 6.980664 6.605425 5.586009 11.055689 36 H 6.046471 4.896417 4.044288 2.566765 9.704612 37 H 10.040475 8.017376 8.055467 3.346272 7.734409 38 H 11.857226 9.960724 9.809711 4.102906 5.626905 39 H 13.960136 12.182622 11.890711 5.843229 3.488311 40 H 12.521691 11.278945 10.552411 4.848549 3.489127 41 H 10.100615 8.806554 8.111312 2.457408 5.644117 42 H 3.934462 3.309119 2.068724 4.954288 12.123447 43 H 4.151328 2.778066 2.083241 5.079189 12.380184 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070879 3.611969 1.516218 0.000000 15 C 4.720419 4.144170 2.695959 1.568028 0.000000 16 C 5.116132 5.057259 3.898164 2.589647 1.478377 17 C 5.834119 5.739307 4.984116 3.819860 2.449500 18 C 6.396828 5.871445 5.300931 4.368287 2.816578 19 C 5.874162 4.961423 4.502992 3.884631 2.437679 20 C 4.942307 3.921692 3.176062 2.672465 1.468741 21 C 5.500249 4.800072 2.594255 1.467357 1.580396 22 C 6.622997 6.176974 3.871093 2.617111 2.687368 23 C 8.502922 8.397717 6.064536 4.789384 4.902356 24 C 8.808754 8.382768 6.024633 4.833283 4.740764 25 C 10.211154 9.655179 7.301413 6.185113 5.972652 26 C 11.292215 10.882418 8.499451 7.339255 7.181310 27 C 12.584873 12.072710 9.697369 8.585150 8.354879 28 C 12.902897 12.175626 9.859331 8.844172 8.507550 29 C 11.977559 11.100233 8.855152 7.920851 7.522615 30 C 10.613633 9.797183 7.528490 6.552868 6.197487 31 C 14.299355 13.510935 11.215788 10.236606 9.862935 32 H 1.080589 3.137197 4.464567 4.892098 5.500292 33 H 3.150964 1.079889 2.879939 4.054619 4.431468 34 H 5.195473 5.483857 4.174847 2.766725 2.218490 35 H 7.452672 6.918512 6.345357 5.378024 3.813724 36 H 5.973173 4.902595 2.750842 2.174911 2.208853 37 H 9.268203 9.315222 7.001953 5.728533 5.882090 38 H 11.217593 11.003683 8.618681 7.404149 7.349951 39 H 13.432577 13.013955 10.621414 9.482140 9.287094 40 H 12.407877 11.373678 9.223787 8.393311 7.924245 41 H 9.942434 8.981329 6.797557 5.919198 5.502548 42 H 4.148715 2.668301 1.085132 2.174787 2.907813 43 H 3.892971 3.180759 1.092709 2.117050 3.557990 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411875 1.446119 0.000000 19 C 2.772645 2.378497 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638987 3.743035 4.083668 3.662319 2.647694 22 C 3.118491 4.179488 4.711668 4.634063 3.879969 23 C 4.785095 5.670680 6.420036 6.697611 6.157699 24 C 4.861907 5.630188 6.080686 6.236808 5.774333 25 C 6.107105 6.701606 6.966572 7.141347 6.828149 26 C 7.154731 7.721253 8.096174 8.395715 8.118021 27 C 8.359709 8.824959 9.067359 9.361461 9.174339 28 C 8.657879 9.038266 9.058781 9.245200 9.130338 29 C 7.822396 8.191472 8.070578 8.128135 8.011243 30 C 6.521021 6.991168 6.966780 7.000785 6.782269 31 C 10.017340 10.326029 10.263219 10.451456 10.405897 32 H 5.663546 6.312515 7.000480 6.629594 5.798421 33 H 5.513513 6.102863 5.985963 4.898874 3.914057 34 H 1.081343 2.108008 3.394880 3.853821 3.427202 35 H 3.307634 2.181819 1.088659 2.160209 3.324107 36 H 3.477831 4.397211 4.403809 3.725949 2.718607 37 H 5.620955 6.456386 7.292878 7.671619 7.171159 38 H 7.189773 7.816862 8.373282 8.753840 8.426045 39 H 9.206762 9.664183 9.977293 10.338738 10.161060 40 H 8.326514 8.617526 8.319995 8.282457 8.231951 41 H 5.995552 6.455138 6.287860 6.172267 5.937212 42 H 4.304682 5.236431 5.258279 4.251743 2.951543 43 H 4.680525 5.870304 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365237 0.000000 25 C 4.864294 3.588323 2.539039 1.474582 0.000000 26 C 6.102828 4.727180 3.023614 2.507566 1.399438 27 C 7.283185 5.975516 4.405987 3.776835 2.419854 28 C 7.447346 6.306965 5.211362 4.269107 2.794645 29 C 6.478542 5.512641 4.953626 3.762260 2.420059 30 C 5.120045 4.128593 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621427 5.702775 4.228325 32 H 6.331464 7.342478 9.050904 9.478810 10.911660 33 H 5.010640 6.458448 8.786970 8.609227 9.786001 34 H 2.952325 3.073051 4.321930 4.696856 6.031536 35 H 4.930402 5.374477 6.848287 6.425957 7.132644 36 H 1.084756 2.125581 4.475312 3.907889 4.939806 37 H 4.931710 3.482990 1.079534 2.208833 2.944550 38 H 6.307000 4.852666 2.724079 2.737087 2.160564 39 H 8.228585 6.869494 5.064266 4.650159 3.401998 40 H 6.932081 6.144224 5.894670 4.629253 3.402385 41 H 4.457906 3.726151 4.039143 2.673908 2.143538 42 H 2.759939 4.148496 6.475199 6.207039 7.351456 43 H 3.058112 4.073785 6.035788 6.087853 7.361721 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384277 0.000000 31 C 3.716904 2.452468 1.433681 2.452535 3.717610 32 H 11.926117 13.247652 13.643678 12.776302 11.401885 33 H 11.074100 12.194447 12.175026 11.023308 9.775561 34 H 6.936812 8.213788 8.682442 7.986634 6.666514 35 H 8.197611 9.056024 8.980344 8.024320 7.046505 36 H 6.270721 7.329778 7.304842 6.205643 4.916482 37 H 2.911656 4.247231 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381991 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387021 3.865792 3.390328 2.143747 1.082517 42 H 8.631961 9.740315 9.747656 8.640826 7.374790 43 H 8.487859 9.693737 9.917529 8.980640 7.666735 31 32 33 34 35 31 C 0.000000 32 H 15.054345 0.000000 33 H 13.461817 4.166409 0.000000 34 H 10.072724 5.610069 6.085696 0.000000 35 H 10.099124 8.022462 6.978574 4.187793 0.000000 36 H 8.618914 6.900822 4.882181 3.961368 5.185147 37 H 6.628383 9.737052 9.759598 5.032189 7.665977 38 H 4.579107 11.772850 11.295701 6.812235 8.525399 39 H 2.673611 14.052483 13.176719 8.981238 9.940886 40 H 2.673770 13.255159 11.196335 8.609962 8.218275 41 H 4.593538 10.782911 8.885317 6.287652 6.417481 42 H 11.050196 5.198670 2.576495 4.789658 6.249061 43 H 11.272982 4.796775 3.545921 4.768876 7.314006 36 37 38 39 40 36 H 0.000000 37 H 5.545749 0.000000 38 H 6.634086 2.243046 0.000000 39 H 8.333355 4.693584 2.450806 0.000000 40 H 6.514241 6.336645 4.950920 4.297964 0.000000 41 H 4.097760 4.789958 4.289936 4.949507 2.475359 42 H 2.495235 7.476678 8.882318 10.717248 8.887323 43 H 3.194518 6.906365 8.551628 10.578318 9.394835 41 42 43 41 H 0.000000 42 H 6.536291 0.000000 43 H 7.010368 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202187 0.0637652 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4148881698 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000035 -0.000024 0.000017 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1777. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3308 1211. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1777. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2253 208. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000960 0.000000246 -0.000000524 2 9 0.000000545 0.000001927 -0.000000512 3 9 0.000001313 -0.000000136 0.000000691 4 8 -0.000000449 -0.000000096 -0.000000046 5 1 -0.000000439 0.000000155 -0.000000288 6 7 0.000000845 -0.000000240 0.000000742 7 7 -0.000000061 -0.000000222 0.000000113 8 7 0.000000372 -0.000000399 0.000000301 9 7 -0.000000111 -0.000000229 0.000000001 10 7 -0.000000754 -0.000000373 0.000000319 11 6 0.000000457 0.000000256 -0.000000085 12 6 0.000000990 -0.000000334 0.000000433 13 6 0.000000367 -0.000000724 0.000000464 14 6 0.000000292 -0.000000027 0.000000110 15 6 0.000000180 0.000000138 0.000000218 16 6 0.000000566 0.000000790 -0.000000171 17 6 0.000000803 0.000001360 -0.000000143 18 6 0.000001200 0.000001321 0.000000072 19 6 0.000001570 0.000000739 0.000000422 20 6 0.000001269 0.000000298 0.000000411 21 6 -0.000000101 -0.000000180 -0.000000003 22 6 -0.000000294 -0.000000189 -0.000000193 23 6 -0.000001323 -0.000000038 -0.000000494 24 6 -0.000000696 -0.000000191 -0.000000334 25 6 -0.000000740 -0.000000280 -0.000000224 26 6 -0.000001226 -0.000000161 -0.000000365 27 6 -0.000001148 -0.000000336 -0.000000549 28 6 -0.000000633 -0.000000319 -0.000000202 29 6 -0.000000227 -0.000000560 0.000000039 30 6 -0.000000242 -0.000000221 0.000000116 31 6 -0.000000565 -0.000000750 -0.000000547 32 1 0.000000177 0.000000305 0.000000017 33 1 0.000001251 -0.000000708 0.000000832 34 1 -0.000000107 0.000001064 -0.000000404 35 1 0.000001485 0.000001579 0.000000084 36 1 0.000000356 -0.000000576 0.000000364 37 1 -0.000001587 0.000000189 -0.000000813 38 1 -0.000001528 0.000000037 -0.000000738 39 1 -0.000001504 -0.000000140 -0.000000664 40 1 0.000000139 -0.000000640 0.000000322 41 1 0.000000082 -0.000000502 0.000000269 42 1 0.000000603 -0.000000848 0.000000612 43 1 -0.000000167 -0.000000981 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001927 RMS 0.000000660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000458 RMS 0.000000060 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= -4.55D-13 DEPred=-2.97D-11 R= 1.53D-02 Trust test= 1.53D-02 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00268 0.00308 0.00428 0.00813 0.01031 Eigenvalues --- 0.01224 0.01536 0.01579 0.01695 0.01833 Eigenvalues --- 0.01876 0.01977 0.02049 0.02079 0.02116 Eigenvalues --- 0.02138 0.02170 0.02181 0.02195 0.02220 Eigenvalues --- 0.02228 0.02235 0.02288 0.02356 0.02448 Eigenvalues --- 0.02518 0.02571 0.02598 0.02658 0.02866 Eigenvalues --- 0.03655 0.03994 0.04478 0.05527 0.05656 Eigenvalues --- 0.05926 0.05988 0.06612 0.06732 0.07592 Eigenvalues --- 0.07793 0.08734 0.09194 0.10540 0.12677 Eigenvalues --- 0.13325 0.14750 0.15781 0.15896 0.15972 Eigenvalues --- 0.15999 0.16008 0.16023 0.16055 0.16134 Eigenvalues --- 0.16921 0.17851 0.20111 0.20946 0.21638 Eigenvalues --- 0.22027 0.22550 0.22913 0.23337 0.24014 Eigenvalues --- 0.24160 0.24367 0.24606 0.24683 0.24997 Eigenvalues --- 0.25274 0.25905 0.26350 0.27711 0.28602 Eigenvalues --- 0.29581 0.29836 0.31049 0.32001 0.32468 Eigenvalues --- 0.33173 0.33967 0.34509 0.35055 0.35165 Eigenvalues --- 0.35349 0.35392 0.35431 0.35480 0.35547 Eigenvalues --- 0.35616 0.35753 0.35890 0.36009 0.36060 Eigenvalues --- 0.36157 0.36266 0.36754 0.41024 0.42480 Eigenvalues --- 0.42758 0.44233 0.44610 0.46058 0.46790 Eigenvalues --- 0.46922 0.48184 0.48413 0.49392 0.50116 Eigenvalues --- 0.51326 0.51824 0.52475 0.52836 0.53944 Eigenvalues --- 0.55489 0.56749 0.57246 0.59526 0.60788 Eigenvalues --- 0.65020 0.67703 1.42866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-4.84709003D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67763979D-03 Quartic linear search produced a step of -0.51626. Iteration 1 RMS(Cart)= 0.00001503 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 -0.00000 0.00000 -0.00000 3.29530 R2 3.24082 0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 -0.00000 -0.00000 0.00000 -0.00000 2.55793 R5 1.85483 0.00000 0.00000 -0.00000 0.00000 1.85483 R6 2.60609 0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 -0.00000 -0.00000 0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 -0.00000 0.00000 -0.00000 2.49691 R9 2.56053 0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 -0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00000 -0.00000 0.00000 2.53143 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 0.00000 0.00000 -0.00000 0.00000 2.60339 R15 2.18741 0.00000 0.00000 -0.00000 0.00000 2.18741 R16 2.04202 -0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R18 2.86524 0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 -0.00000 -0.00000 0.00000 0.00000 2.05060 R20 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96314 -0.00000 0.00000 -0.00000 0.00000 2.96314 R22 2.77290 -0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 -0.00000 -0.00000 0.00000 -0.00000 2.79373 R24 2.77552 -0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98652 -0.00000 -0.00000 -0.00000 -0.00000 2.98652 R26 2.54025 0.00000 0.00000 -0.00000 0.00000 2.54025 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73277 0.00000 -0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 0.00000 0.00000 -0.00000 0.00000 2.54930 R30 2.05727 0.00000 0.00000 -0.00000 0.00000 2.05727 R31 2.51989 0.00000 0.00000 0.00000 0.00000 2.51989 R32 2.79168 -0.00000 -0.00000 0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 0.00000 2.78656 R37 2.64456 0.00000 0.00000 -0.00000 0.00000 2.64456 R38 2.64303 0.00000 0.00000 -0.00000 0.00000 2.64303 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 -0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 -0.00000 0.00000 -0.00000 2.64082 R44 2.70926 -0.00000 -0.00000 0.00000 -0.00000 2.70926 R45 2.61590 -0.00000 -0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 0.00000 0.00000 -0.00000 0.00000 1.55365 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 0.00000 0.00000 -0.00000 0.00000 1.79679 A4 1.79617 -0.00000 -0.00000 0.00000 -0.00000 1.79617 A5 1.90787 0.00000 0.00000 0.00000 0.00000 1.90787 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 -0.00000 -0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 -0.00000 -0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 -0.00000 -0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 -0.00000 0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 -0.00000 0.00000 -0.00000 1.92604 A13 2.21201 0.00000 -0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93104 0.00000 -0.00000 -0.00000 -0.00000 1.93104 A16 1.88966 -0.00000 -0.00000 0.00000 -0.00000 1.88966 A17 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A18 1.96153 0.00000 0.00000 -0.00000 0.00000 1.96153 A19 1.87388 -0.00000 -0.00000 -0.00000 -0.00000 1.87388 A20 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A21 1.97115 -0.00000 -0.00000 -0.00000 -0.00000 1.97115 A22 2.00502 -0.00000 -0.00000 -0.00000 -0.00000 2.00502 A23 2.00656 -0.00000 -0.00000 -0.00000 -0.00000 2.00656 A24 2.12703 0.00000 0.00000 -0.00000 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-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 0.000070 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.844406D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733286 5.276105 7.319218 2 9 0 -1.124138 7.878246 3.771843 3 9 0 3.834219 9.718510 3.961274 4 8 0 3.139189 5.677385 4.877623 5 1 0 3.376303 5.429702 3.957926 6 7 0 5.318356 7.406734 0.969482 7 7 0 4.494921 6.002094 2.518938 8 7 0 4.996976 7.113156 3.110068 9 7 0 2.017026 7.547528 8.471825 10 7 0 -0.448345 9.374284 15.437613 11 6 0 4.707980 6.228373 1.237033 12 6 0 5.478128 7.936540 2.169326 13 6 0 4.934105 7.260040 4.554916 14 6 0 3.530504 6.987245 5.059298 15 6 0 2.380844 8.044482 4.920572 16 6 0 1.044651 7.520197 4.566581 17 6 0 0.090928 8.347712 4.105473 18 6 0 0.283508 9.778235 4.193662 19 6 0 1.558965 10.217520 4.182533 20 6 0 2.589603 9.395832 4.384406 21 6 0 3.039709 7.615085 6.291399 22 6 0 2.290630 6.927851 7.363306 23 6 0 1.090249 5.482054 8.895672 24 6 0 1.333307 6.743645 9.357392 25 6 0 0.942632 7.293549 10.668640 26 6 0 0.246428 6.522524 11.606322 27 6 0 -0.113449 7.052234 12.832468 28 6 0 0.221004 8.374230 13.142790 29 6 0 0.916216 9.154747 12.215226 30 6 0 1.270965 8.614278 10.991189 31 6 0 -0.149439 8.927605 14.412431 32 1 0 4.413036 5.519288 0.476849 33 1 0 5.925024 8.892390 2.399097 34 1 0 0.837737 6.466629 4.694967 35 1 0 -0.579357 10.398468 4.430206 36 1 0 3.646779 8.420254 6.691231 37 1 0 0.580753 4.667180 9.387389 38 1 0 -0.020625 5.496332 11.382910 39 1 0 -0.652576 6.446843 13.551692 40 1 0 1.175257 10.179272 12.456017 41 1 0 1.809416 9.212494 10.267276 42 1 0 5.278834 8.256620 4.810851 43 1 0 5.595461 6.522505 5.016069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245939 0.000000 3 F 5.951862 5.292235 0.000000 4 O 2.845870 4.923666 4.201601 0.000000 5 H 3.744513 5.126789 4.313186 0.981536 0.000000 6 N 7.596806 7.041398 4.061747 4.797185 4.075663 7 N 5.585372 6.055043 4.040866 2.739862 1.910400 8 N 5.634126 6.204139 2.977318 2.938888 2.485853 9 N 2.562883 5.662695 5.325451 4.204161 5.167989 10 N 9.352161 11.780705 12.254192 11.749504 12.726778 11 C 6.837294 6.569699 4.512870 4.002323 3.132810 12 C 6.900953 6.794217 3.014785 4.231938 3.728405 13 C 4.671467 6.139844 2.757940 2.414676 2.476547 14 C 3.356371 4.910918 2.959342 1.379081 1.913828 15 C 3.719777 3.692168 2.415559 2.485976 2.958835 16 C 3.617621 2.337403 3.602869 2.807096 3.190178 17 C 4.739226 1.344653 3.988998 4.125379 4.396617 18 C 5.669226 2.401948 3.558809 5.043777 5.341413 19 C 5.855490 3.583281 2.339818 4.857271 5.126048 20 C 5.130160 4.058346 1.353599 3.791062 4.065829 21 C 2.869491 4.873914 3.238074 2.400695 3.214699 22 C 1.743800 5.046037 4.663075 2.909009 3.875532 23 C 1.714968 6.074444 7.058697 4.514534 5.441517 24 C 2.543188 6.206828 6.649998 4.946357 5.920685 25 C 3.989215 7.223518 7.696133 6.400994 7.377693 26 C 4.705695 8.068178 9.029581 7.372768 8.335967 27 C 6.079554 9.154163 10.069319 8.703414 9.673079 28 C 6.767523 9.479982 9.958045 9.170701 10.148295 29 C 6.299394 8.779705 8.772702 8.418674 9.386746 30 C 4.984025 7.641807 7.563683 7.035004 8.002547 31 C 8.197059 10.736541 11.212571 10.596772 11.574233 32 H 7.352429 6.861629 5.487231 4.584156 3.633282 33 H 7.406469 7.252834 2.737579 4.923437 4.573417 34 H 3.017624 2.587233 4.482403 2.439867 2.839501 35 H 6.319280 2.661154 4.490200 6.026308 6.368590 36 H 3.733831 5.619452 3.028740 3.327183 4.060482 37 H 2.444679 6.689691 8.095906 5.282433 6.154316 38 H 4.431512 8.051062 9.368420 7.234360 8.165412 39 H 6.775448 9.895289 11.082024 9.497843 10.454989 40 H 7.123141 9.273446 8.913083 9.030839 9.981010 41 H 4.918536 7.250972 6.642405 6.581310 7.521472 42 H 5.267474 6.497750 2.223919 3.351864 3.512631 43 H 4.666305 6.967004 3.798554 2.601282 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197791 6.630626 6.149571 0.000000 10 N 15.698819 14.237265 13.665014 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830940 15.431815 12 C 1.321305 2.197955 1.339576 7.200838 14.602659 13 C 3.608948 2.433211 1.453655 4.892257 12.323713 14 C 4.483189 2.890338 2.442518 3.774901 11.368317 15 C 4.964557 3.795856 3.315033 3.604265 10.971820 16 C 5.587178 4.289737 4.231783 4.024574 11.128613 17 C 6.168135 5.235855 5.155993 4.838923 11.391315 18 C 6.431878 5.899148 5.522101 5.126775 11.274982 19 C 5.688343 5.399741 4.754700 5.073136 11.463733 20 C 4.802532 4.315977 3.553869 4.522286 11.463114 21 C 5.792966 4.353257 3.768779 2.409295 9.945579 22 C 7.090659 5.402206 5.044669 1.299105 8.870257 23 C 9.187261 7.247411 7.169116 2.303202 7.766191 24 C 9.310067 7.570347 7.251763 1.377652 6.860294 25 C 10.641120 8.983555 8.579176 2.458622 5.385850 26 C 11.817303 10.044954 9.752071 3.743089 4.826389 27 C 13.052227 11.344989 10.983861 4.878467 3.505832 28 C 13.232857 11.694428 11.182832 5.072183 2.591206 29 C 12.202506 10.805756 10.184527 4.219951 3.506281 30 C 10.875392 9.433792 8.845823 2.835799 4.827456 31 C 14.591872 13.099003 12.550746 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589194 16.196249 33 H 2.149191 3.226975 2.128950 7.345689 14.520846 34 H 5.902456 4.280875 4.497685 4.101674 11.203255 35 H 7.463921 6.980641 6.605417 5.586032 11.055728 36 H 6.046471 4.896414 4.044288 2.566762 9.704608 37 H 10.040478 8.017377 8.055469 3.346273 7.734409 38 H 11.857228 9.960721 9.809708 4.102906 5.626906 39 H 13.960138 12.182619 11.890708 5.843229 3.488311 40 H 12.521690 11.278941 10.552410 4.848549 3.489127 41 H 10.100614 8.806551 8.111312 2.457409 5.644117 42 H 3.934462 3.309119 2.068724 4.954285 12.123441 43 H 4.151327 2.778071 2.083241 5.079185 12.380179 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070878 3.611972 1.516218 0.000000 15 C 4.720411 4.144175 2.695960 1.568028 0.000000 16 C 5.116120 5.057262 3.898163 2.589647 1.478376 17 C 5.834099 5.739308 4.984114 3.819860 2.449499 18 C 6.396806 5.871445 5.300930 4.368287 2.816579 19 C 5.874143 4.961423 4.502991 3.884631 2.437679 20 C 4.942294 3.921695 3.176062 2.672464 1.468741 21 C 5.500247 4.800074 2.594257 1.467357 1.580396 22 C 6.622996 6.176976 3.871094 2.617111 2.687369 23 C 8.502924 8.397721 6.064538 4.789384 4.902355 24 C 8.808754 8.382770 6.024632 4.833283 4.740767 25 C 10.211153 9.655180 7.301411 6.185113 5.972657 26 C 11.292215 10.882419 8.499446 7.339254 7.181318 27 C 12.584873 12.072710 9.697363 8.585149 8.354887 28 C 12.902895 12.175626 9.859327 8.844171 8.507556 29 C 11.977557 11.100234 8.855151 7.920851 7.522619 30 C 10.613631 9.797185 7.528490 6.552868 6.197490 31 C 14.299353 13.510935 11.215784 10.236605 9.862942 32 H 1.080589 3.137197 4.464567 4.892095 5.500280 33 H 3.150964 1.079889 2.879938 4.054625 4.431479 34 H 5.195465 5.483862 4.174847 2.766726 2.218490 35 H 7.452649 6.918512 6.345356 5.378025 3.813725 36 H 5.973170 4.902596 2.750844 2.174911 2.208852 37 H 9.268205 9.315227 7.001957 5.728534 5.882087 38 H 11.217594 11.003683 8.618673 7.404148 7.349961 39 H 13.432577 13.013954 10.621407 9.482139 9.287105 40 H 12.407873 11.373679 9.223787 8.393311 7.924247 41 H 9.942431 8.981331 6.797559 5.919198 5.502547 42 H 4.148715 2.668300 1.085132 2.174787 2.907816 43 H 3.892974 3.180756 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772645 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638988 3.743036 4.083670 3.662320 2.647693 22 C 3.118495 4.179493 4.711674 4.634066 3.879969 23 C 4.785095 5.670682 6.420038 6.697612 6.157697 24 C 4.861916 5.630203 6.080700 6.236817 5.774337 25 C 6.107119 6.701627 6.966594 7.141362 6.828155 26 C 7.154751 7.721284 8.096206 8.395736 8.118032 27 C 8.359729 8.824991 9.067393 9.361484 9.174350 28 C 8.657894 9.038292 9.058809 9.245218 9.130347 29 C 7.822406 8.191489 8.070597 8.128147 8.011248 30 C 6.521029 6.991181 6.966795 7.000794 6.782272 31 C 10.017356 10.326056 10.263248 10.451476 10.405906 32 H 5.663528 6.312488 7.000452 6.629570 5.798404 33 H 5.513524 6.102874 5.985975 4.898887 3.914069 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181819 1.088659 2.160210 3.324107 36 H 3.477832 4.397213 4.403811 3.725949 2.718605 37 H 5.620952 6.456383 7.292876 7.671616 7.171155 38 H 7.189798 7.816898 8.373319 8.753865 8.426058 39 H 9.206785 9.664220 9.977332 10.338765 10.161073 40 H 8.326520 8.617537 8.320009 8.282465 8.231953 41 H 5.995553 6.455142 6.287864 6.172268 5.937210 42 H 4.304683 5.236433 5.258281 4.251746 2.951546 43 H 4.680524 5.870302 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365237 0.000000 25 C 4.864294 3.588323 2.539039 1.474582 0.000000 26 C 6.102828 4.727181 3.023613 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269107 2.794645 29 C 6.478542 5.512641 4.953625 3.762260 2.420059 30 C 5.120045 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331459 7.342475 9.050904 9.478808 10.911659 33 H 5.010646 6.458453 8.786975 8.609230 9.786004 34 H 2.952326 3.073054 4.321929 4.696864 6.031548 35 H 4.930405 5.374484 6.848291 6.425976 7.132673 36 H 1.084756 2.125581 4.475313 3.907888 4.939803 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.307000 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064266 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457907 3.726151 4.039144 2.673908 2.143539 42 H 2.759941 4.148496 6.475200 6.207037 7.351452 43 H 3.058115 4.073787 6.035792 6.087852 7.361717 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716904 2.452468 1.433680 2.452535 3.717610 32 H 11.926117 13.247652 13.643676 12.776298 11.401882 33 H 11.074101 12.194448 12.175027 11.023311 9.775565 34 H 6.936830 8.213806 8.682455 7.986642 6.666520 35 H 8.197652 9.056067 8.980380 8.024345 7.046525 36 H 6.270717 7.329774 7.304839 6.205641 4.916480 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631954 9.740308 9.747651 8.640824 7.374789 43 H 8.487850 9.693728 9.917524 8.980640 7.666736 31 32 33 34 35 31 C 0.000000 32 H 15.054343 0.000000 33 H 13.461818 4.166409 0.000000 34 H 10.072737 5.610056 6.085707 0.000000 35 H 10.099163 8.022432 6.978586 4.187793 0.000000 36 H 8.618910 6.900818 4.882185 3.961368 5.185151 37 H 6.628382 9.737053 9.759604 5.032185 7.665975 38 H 4.579107 11.772852 11.295701 6.812258 8.525445 39 H 2.673611 14.052484 13.176719 8.981259 9.940936 40 H 2.673770 13.255154 11.196339 8.609967 8.218294 41 H 4.593538 10.782906 8.885322 6.287652 6.417488 42 H 11.050191 5.198670 2.576495 4.789660 6.249065 43 H 11.272977 4.796779 3.545915 4.768875 7.314007 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634081 2.243046 0.000000 39 H 8.333351 4.693583 2.450806 0.000000 40 H 6.514240 6.336645 4.950920 4.297964 0.000000 41 H 4.097761 4.789958 4.289936 4.949507 2.475359 42 H 2.495237 7.476680 8.882309 10.717240 8.887322 43 H 3.194523 6.906371 8.551615 10.578306 9.394838 41 42 43 41 H 0.000000 42 H 6.536293 0.000000 43 H 7.010375 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202187 0.0637651 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4148716033 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000017 0.000011 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 184. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2506 806. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1998 1914. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000944 0.000000118 -0.000000487 2 9 0.000000647 0.000001931 -0.000000454 3 9 0.000001279 -0.000000138 0.000000685 4 8 -0.000000464 -0.000000013 -0.000000177 5 1 -0.000000395 0.000000084 -0.000000232 6 7 0.000000823 -0.000000150 0.000000455 7 7 0.000000137 -0.000000116 0.000000090 8 7 0.000000392 -0.000000455 0.000000354 9 7 -0.000000317 -0.000000185 -0.000000070 10 7 -0.000000703 -0.000000500 0.000000082 11 6 0.000000388 0.000000088 0.000000124 12 6 0.000000873 -0.000000397 0.000000625 13 6 0.000000258 -0.000000676 0.000000389 14 6 0.000000123 -0.000000153 0.000000093 15 6 0.000000503 0.000000268 0.000000133 16 6 0.000000359 0.000000873 -0.000000214 17 6 0.000000693 0.000001434 -0.000000204 18 6 0.000001279 0.000001230 0.000000131 19 6 0.000001491 0.000000760 0.000000426 20 6 0.000001213 0.000000343 0.000000370 21 6 0.000000082 -0.000000245 0.000000141 22 6 -0.000000331 -0.000000164 -0.000000129 23 6 -0.000001159 0.000000010 -0.000000545 24 6 -0.000000743 -0.000000164 -0.000000310 25 6 -0.000000718 -0.000000237 -0.000000257 26 6 -0.000001243 -0.000000136 -0.000000451 27 6 -0.000001153 -0.000000101 -0.000000457 28 6 -0.000000703 -0.000000350 -0.000000079 29 6 -0.000000275 -0.000000598 0.000000194 30 6 -0.000000200 -0.000000348 0.000000107 31 6 -0.000000553 -0.000000673 -0.000000489 32 1 0.000000207 0.000000318 -0.000000029 33 1 0.000001236 -0.000000635 0.000000838 34 1 -0.000000099 0.000000948 -0.000000424 35 1 0.000001534 0.000001571 0.000000109 36 1 0.000000373 -0.000000559 0.000000387 37 1 -0.000001556 0.000000162 -0.000000806 38 1 -0.000001579 0.000000027 -0.000000766 39 1 -0.000001541 -0.000000130 -0.000000705 40 1 0.000000179 -0.000000679 0.000000324 41 1 0.000000143 -0.000000506 0.000000259 42 1 0.000000607 -0.000000855 0.000000620 43 1 -0.000000143 -0.000001001 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001931 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000045 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= -8.19D-12 DEPred=-1.84D-11 R= 4.44D-01 Trust test= 4.44D-01 RLast= 7.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00268 0.00308 0.00428 0.00813 0.01031 Eigenvalues --- 0.01224 0.01536 0.01579 0.01695 0.01833 Eigenvalues --- 0.01876 0.01977 0.02049 0.02079 0.02116 Eigenvalues --- 0.02138 0.02170 0.02181 0.02195 0.02220 Eigenvalues --- 0.02228 0.02235 0.02288 0.02356 0.02448 Eigenvalues --- 0.02518 0.02571 0.02598 0.02658 0.02866 Eigenvalues --- 0.03655 0.03994 0.04478 0.05527 0.05656 Eigenvalues --- 0.05926 0.05988 0.06612 0.06732 0.07592 Eigenvalues --- 0.07793 0.08734 0.09194 0.10540 0.12677 Eigenvalues --- 0.13325 0.14750 0.15781 0.15896 0.15972 Eigenvalues --- 0.15999 0.16008 0.16023 0.16055 0.16134 Eigenvalues --- 0.16921 0.17851 0.20111 0.20946 0.21638 Eigenvalues --- 0.22027 0.22550 0.22913 0.23337 0.24014 Eigenvalues --- 0.24160 0.24367 0.24606 0.24683 0.24997 Eigenvalues --- 0.25274 0.25905 0.26350 0.27711 0.28602 Eigenvalues --- 0.29581 0.29836 0.31049 0.32001 0.32468 Eigenvalues --- 0.33173 0.33967 0.34509 0.35055 0.35165 Eigenvalues --- 0.35349 0.35392 0.35431 0.35480 0.35547 Eigenvalues --- 0.35616 0.35753 0.35890 0.36009 0.36060 Eigenvalues --- 0.36157 0.36266 0.36754 0.41024 0.42480 Eigenvalues --- 0.42758 0.44233 0.44610 0.46058 0.46790 Eigenvalues --- 0.46922 0.48184 0.48413 0.49392 0.50116 Eigenvalues --- 0.51326 0.51824 0.52475 0.52836 0.53944 Eigenvalues --- 0.55489 0.56749 0.57246 0.59526 0.60788 Eigenvalues --- 0.65020 0.67703 1.42866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-3.93171694D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67763989D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 0.00000 0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 -0.00000 0.00000 0.00000 0.00000 2.54103 R4 2.55793 -0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 0.00000 0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 -0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 0.00000 0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96314 0.00000 0.00000 -0.00000 -0.00000 2.96314 R22 2.77290 0.00000 0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 0.00000 0.00000 -0.00000 -0.00000 2.77552 R25 2.98652 -0.00000 0.00000 0.00000 0.00000 2.98652 R26 2.54025 0.00000 0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 -0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 0.00000 0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 -0.00000 0.00000 0.00000 0.00000 2.05727 R31 2.51989 0.00000 0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64456 0.00000 0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 0.00000 0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 -0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 -0.00000 0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 -0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55365 0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79617 0.00000 0.00000 -0.00000 -0.00000 1.79617 A5 1.90787 -0.00000 0.00000 -0.00000 -0.00000 1.90787 A6 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 -0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99788 0.00000 0.00000 0.00000 0.00000 1.99788 A10 2.15941 0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 -0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 -0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 -0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 -0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88966 0.00000 0.00000 0.00000 0.00000 1.88966 A17 1.90191 0.00000 0.00000 -0.00000 -0.00000 1.90191 A18 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A19 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A20 1.90505 -0.00000 0.00000 -0.00000 -0.00000 1.90505 A21 1.97115 0.00000 0.00000 0.00000 0.00000 1.97115 A22 2.00502 -0.00000 0.00000 0.00000 0.00000 2.00502 A23 2.00656 -0.00000 0.00000 0.00000 0.00000 2.00656 A24 2.12703 -0.00000 0.00000 -0.00000 -0.00000 2.12703 A25 2.10828 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.18929 A45 2.02629 -0.00000 0.00000 0.00000 0.00000 2.02629 A46 2.14644 -0.00000 0.00000 -0.00000 -0.00000 2.14644 A47 1.92981 -0.00000 0.00000 0.00000 0.00000 1.92981 A48 1.94080 0.00000 0.00000 0.00000 0.00000 1.94080 A49 1.98896 -0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19489 0.00000 0.00000 -0.00000 -0.00000 2.19489 A51 2.09906 -0.00000 0.00000 0.00000 0.00000 2.09906 A52 1.93382 -0.00000 0.00000 0.00000 0.00000 1.93382 A53 2.10020 0.00000 0.00000 -0.00000 -0.00000 2.10020 A54 2.24915 0.00000 0.00000 -0.00000 -0.00000 2.24915 A55 1.99344 0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07772 -0.00000 0.00000 -0.00000 -0.00000 2.07772 A57 2.21202 0.00000 0.00000 0.00000 0.00000 2.21202 A58 2.12018 0.00000 0.00000 0.00000 0.00000 2.12018 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07434 -0.00000 0.00000 -0.00000 -0.00000 2.07434 A61 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A62 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A64 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A66 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A67 2.09400 0.00000 0.00000 -0.00000 -0.00000 2.09400 A68 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09528 -0.00000 0.00000 -0.00000 -0.00000 2.09528 A70 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.09369 0.00000 0.00000 -0.00000 -0.00000 2.09369 A72 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A73 2.10883 -0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 0.00000 0.00000 -0.00000 -0.00000 2.07645 A75 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A76 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 A77 3.14184 -0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00920 0.00000 0.00000 -0.00000 -0.00000 0.00920 D2 3.12517 0.00000 0.00000 -0.00000 -0.00000 3.12516 D3 -0.00783 -0.00000 0.00000 0.00000 0.00000 -0.00782 D4 3.14006 -0.00000 0.00000 0.00000 0.00000 3.14006 D5 -0.81324 0.00000 0.00000 0.00001 0.00001 -0.81323 D6 1.73351 0.00000 0.00000 0.00001 0.00001 1.73352 D7 2.95449 -0.00000 0.00000 0.00001 0.00001 2.95451 D8 -0.00820 0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D10 0.00769 -0.00000 0.00000 0.00000 0.00000 0.00769 D11 -3.13188 0.00000 0.00000 0.00000 0.00000 -3.13188 D12 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 D13 3.12649 -0.00000 0.00000 -0.00000 -0.00000 3.12649 D14 0.00525 -0.00000 0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00506 0.00000 0.00000 -0.00000 -0.00000 -0.00506 D17 3.13461 -0.00000 0.00000 -0.00000 -0.00000 3.13461 D18 -3.12953 0.00000 0.00000 0.00000 0.00000 -3.12953 D19 0.01014 -0.00000 0.00000 0.00000 0.00000 0.01014 D20 -0.87099 -0.00000 0.00000 -0.00001 -0.00001 -0.87100 D21 -3.02768 -0.00000 0.00000 -0.00001 -0.00001 -3.02769 D22 1.18541 -0.00000 0.00000 -0.00001 -0.00001 1.18540 D23 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2.45032 0.00000 0.00000 0.00000 0.00000 2.45033 D42 -0.07523 0.00000 0.00000 0.00000 0.00000 -0.07522 D43 0.10052 -0.00000 0.00000 -0.00000 -0.00000 0.10052 D44 2.67384 -0.00000 0.00000 -0.00000 -0.00000 2.67384 D45 -2.36174 -0.00000 0.00000 -0.00000 -0.00000 -2.36175 D46 0.21157 -0.00000 0.00000 0.00000 0.00000 0.21157 D47 -2.85263 -0.00000 0.00000 -0.00000 -0.00000 -2.85264 D48 0.30340 0.00000 0.00000 -0.00000 -0.00000 0.30340 D49 -0.25728 -0.00000 0.00000 -0.00000 -0.00000 -0.25728 D50 2.89876 -0.00000 0.00000 -0.00000 -0.00000 2.89875 D51 2.32185 -0.00000 0.00000 -0.00000 -0.00000 2.32185 D52 -0.80530 -0.00000 0.00000 -0.00000 -0.00000 -0.80530 D53 0.03046 0.00000 0.00000 0.00000 0.00000 0.03047 D54 3.04217 0.00000 0.00000 0.00000 0.00000 3.04217 D55 -2.52106 -0.00000 0.00000 0.00000 0.00000 -2.52106 D56 0.49065 0.00000 0.00000 0.00000 0.00000 0.49065 D57 1.19109 0.00000 0.00000 0.00001 0.00001 1.19110 D58 -2.08039 0.00000 0.00000 0.00000 0.00000 -2.08038 D59 -0.21495 -0.00000 0.00000 0.00000 0.00000 -0.21495 D60 -2.56676 0.00000 0.00000 0.00000 0.00000 -2.56675 D61 2.31333 -0.00000 0.00000 -0.00000 -0.00000 2.31333 D62 -0.03847 0.00000 0.00000 -0.00000 -0.00000 -0.03847 D63 3.13312 0.00000 0.00000 0.00000 0.00000 3.13312 D64 -0.20402 0.00000 0.00000 0.00000 0.00000 -0.20402 D65 -0.02306 -0.00000 0.00000 0.00000 0.00000 -0.02306 D66 2.92299 -0.00000 0.00000 0.00000 0.00000 2.92299 D67 -2.84909 -0.00000 0.00000 0.00000 0.00000 -2.84909 D68 0.46852 -0.00000 0.00000 0.00000 0.00000 0.46852 D69 0.48412 0.00000 0.00000 0.00000 0.00000 0.48412 D70 -2.48146 0.00000 0.00000 0.00000 0.00000 -2.48146 D71 -0.25695 -0.00000 0.00000 -0.00000 -0.00000 -0.25695 D72 2.69625 -0.00000 0.00000 -0.00000 -0.00000 2.69625 D73 2.76717 0.00000 0.00000 -0.00000 -0.00000 2.76717 D74 -0.24004 -0.00000 0.00000 -0.00000 -0.00000 -0.24004 D75 -0.09100 -0.00000 0.00000 0.00002 0.00002 -0.09098 D76 3.02348 0.00000 0.00000 0.00002 0.00002 3.02350 D77 1.24801 -0.00000 0.00000 0.00002 0.00002 1.24803 D78 -1.92069 0.00000 0.00000 0.00002 0.00002 -1.92067 D79 -2.68762 -0.00000 0.00000 0.00002 0.00002 -2.68760 D80 0.42686 0.00000 0.00000 0.00001 0.00001 0.42688 D81 0.00533 0.00000 0.00000 -0.00000 -0.00000 0.00533 D82 -3.13557 -0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D84 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D85 3.14095 -0.00000 0.00000 -0.00003 -0.00003 3.14091 D86 -0.00066 -0.00000 0.00000 -0.00004 -0.00004 -0.00069 D87 -0.00137 -0.00000 0.00000 -0.00004 -0.00004 -0.00141 D88 3.14021 -0.00000 0.00000 -0.00004 -0.00004 3.14017 D89 -3.14152 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D90 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D91 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D92 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D93 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14142 D94 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D95 0.00015 0.00000 0.00000 0.00000 0.00000 0.00016 D96 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D97 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D98 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D100 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D103 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D104 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.577876D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733320 5.276095 7.319228 2 9 0 -1.124144 7.878248 3.771876 3 9 0 3.834213 9.718513 3.961267 4 8 0 3.139193 5.677386 4.877619 5 1 0 3.376314 5.429699 3.957925 6 7 0 5.318338 7.406733 0.969471 7 7 0 4.494935 6.002085 2.518936 8 7 0 4.996975 7.113157 3.110060 9 7 0 2.017028 7.547528 8.471822 10 7 0 -0.448366 9.374290 15.437600 11 6 0 4.707983 6.228363 1.237030 12 6 0 5.478109 7.936545 2.169313 13 6 0 4.934107 7.260044 4.554908 14 6 0 3.530508 6.987246 5.059295 15 6 0 2.380847 8.044482 4.920576 16 6 0 1.044651 7.520197 4.566593 17 6 0 0.090924 8.347713 4.105497 18 6 0 0.283504 9.778236 4.193689 19 6 0 1.558961 10.217521 4.182549 20 6 0 2.589601 9.395833 4.384411 21 6 0 3.039719 7.615083 6.291399 22 6 0 2.290643 6.927848 7.363307 23 6 0 1.090277 5.482045 8.895679 24 6 0 1.333317 6.743642 9.357391 25 6 0 0.942632 7.293550 10.668635 26 6 0 0.246399 6.522535 11.606305 27 6 0 -0.113483 7.052246 12.832448 28 6 0 0.220992 8.374234 13.142781 29 6 0 0.916232 9.154742 12.215230 30 6 0 1.270986 8.614271 10.991194 31 6 0 -0.149456 8.927610 14.412420 32 1 0 4.413046 5.519271 0.476850 33 1 0 5.924990 8.892404 2.399078 34 1 0 0.837740 6.466629 4.694978 35 1 0 -0.579359 10.398468 4.430244 36 1 0 3.646791 8.420252 6.691229 37 1 0 0.580793 4.667167 9.387401 38 1 0 -0.020674 5.496350 11.382884 39 1 0 -0.652632 6.446863 13.551662 40 1 0 1.175289 10.179260 12.456028 41 1 0 1.809459 9.212479 10.267291 42 1 0 5.278834 8.256625 4.810840 43 1 0 5.595467 6.522512 5.016060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245951 0.000000 3 F 5.951867 5.292235 0.000000 4 O 2.845869 4.923668 4.201601 0.000000 5 H 3.744514 5.126805 4.313189 0.981536 0.000000 6 N 7.596801 7.041405 4.061748 4.797180 4.075656 7 N 5.585372 6.055072 4.040880 2.739863 1.910399 8 N 5.634122 6.204149 2.977322 2.938886 2.485849 9 N 2.562883 5.662670 5.325452 4.204163 5.167991 10 N 9.352161 11.780659 12.254191 11.749506 12.726780 11 C 6.837293 6.569724 4.512880 4.002320 3.132806 12 C 6.900947 6.794215 3.014781 4.231932 3.728398 13 C 4.671462 6.139847 2.757942 2.414677 2.476544 14 C 3.356370 4.910918 2.959345 1.379081 1.913829 15 C 3.719784 3.692169 2.415559 2.485976 2.958841 16 C 3.617631 2.337403 3.602869 2.807097 3.190190 17 C 4.739237 1.344653 3.988998 4.125380 4.396631 18 C 5.669236 2.401949 3.558809 5.043777 5.341426 19 C 5.855497 3.583281 2.339818 4.857271 5.126058 20 C 5.130167 4.058346 1.353599 3.791062 4.065836 21 C 2.869491 4.873911 3.238078 2.400696 3.214701 22 C 1.743800 5.046029 4.663078 2.909010 3.875534 23 C 1.714968 6.074439 7.058701 4.514534 5.441518 24 C 2.543188 6.206805 6.649999 4.946358 5.920686 25 C 3.989215 7.223485 7.696134 6.400995 7.377695 26 C 4.705696 8.068124 9.029578 7.372771 8.335969 27 C 6.079555 9.154108 10.069316 8.703416 9.673082 28 C 6.767523 9.479940 9.958044 9.170703 10.148297 29 C 6.299394 8.779681 8.772704 8.418675 9.386747 30 C 4.984025 7.641789 7.563687 7.035005 8.002549 31 C 8.197059 10.736496 11.212570 10.596773 11.574234 32 H 7.352429 6.861665 5.487244 4.584154 3.633279 33 H 7.406461 7.252819 2.737561 4.923430 4.573409 34 H 3.017635 2.587233 4.482402 2.439867 2.839512 35 H 6.319289 2.661155 4.490200 6.026308 6.368602 36 H 3.733828 5.619450 3.028746 3.327183 4.060482 37 H 2.444679 6.689692 8.095911 5.282433 6.154317 38 H 4.431513 8.050995 9.368415 7.234363 8.165414 39 H 6.775449 9.895222 11.082019 9.497845 10.454991 40 H 7.123141 9.273432 8.913087 9.030840 9.981012 41 H 4.918536 7.250974 6.642412 6.581310 7.521474 42 H 5.267470 6.497749 2.223919 3.351864 3.512628 43 H 4.666295 6.967007 3.798556 2.601285 2.690452 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197789 6.630631 6.149573 0.000000 10 N 15.698819 14.237270 13.665017 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830942 15.431817 12 C 1.321305 2.197955 1.339576 7.200836 14.602659 13 C 3.608948 2.433211 1.453655 4.892261 12.323719 14 C 4.483187 2.890343 2.442518 3.774901 11.368317 15 C 4.964556 3.795870 3.315036 3.604258 10.971811 16 C 5.587179 4.289758 4.231788 4.024559 11.128591 17 C 6.168141 5.235882 5.156002 4.838901 11.391279 18 C 6.431887 5.899175 5.522111 5.126752 11.274943 19 C 5.688350 5.399765 4.754709 5.073120 11.463707 20 C 4.802535 4.315996 3.553875 4.522279 11.463102 21 C 5.792964 4.353262 3.768779 2.409295 9.945579 22 C 7.090657 5.402210 5.044669 1.299105 8.870256 23 C 9.187257 7.247412 7.169114 2.303202 7.766191 24 C 9.310064 7.570350 7.251764 1.377653 6.860294 25 C 10.641119 8.983559 8.579178 2.458622 5.385850 26 C 11.817301 10.044958 9.752075 3.743089 4.826389 27 C 13.052225 11.344993 10.983866 4.878467 3.505831 28 C 13.232856 11.694433 11.182836 5.072183 2.591205 29 C 12.202506 10.805760 10.184529 4.219951 3.506280 30 C 10.875392 9.433796 8.845824 2.835799 4.827455 31 C 14.591871 13.099008 12.550750 6.472170 1.157525 32 H 2.150521 2.099984 3.132929 8.589198 16.196251 33 H 2.149191 3.226975 2.128950 7.345684 14.520845 34 H 5.902454 4.280891 4.497688 4.101661 11.203236 35 H 7.463931 6.980669 6.605426 5.586004 11.055677 36 H 6.046471 4.896418 4.044288 2.566765 9.704612 37 H 10.040474 8.017376 8.055467 3.346272 7.734409 38 H 11.857225 9.960725 9.809713 4.102906 5.626905 39 H 13.960135 12.182624 11.890713 5.843229 3.488310 40 H 12.521691 11.278946 10.552411 4.848549 3.489127 41 H 10.100615 8.806555 8.111311 2.457408 5.644117 42 H 3.934462 3.309120 2.068724 4.954290 12.123449 43 H 4.151329 2.778065 2.083240 5.079190 12.380187 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070879 3.611968 1.516218 0.000000 15 C 4.720420 4.144168 2.695959 1.568028 0.000000 16 C 5.116134 5.057257 3.898164 2.589647 1.478376 17 C 5.834122 5.739305 4.984116 3.819861 2.449499 18 C 6.396831 5.871443 5.300932 4.368287 2.816578 19 C 5.874165 4.961421 4.502992 3.884631 2.437679 20 C 4.942309 3.921690 3.176062 2.672465 1.468741 21 C 5.500250 4.800071 2.594255 1.467357 1.580396 22 C 6.622997 6.176973 3.871094 2.617111 2.687368 23 C 8.502922 8.397716 6.064536 4.789384 4.902356 24 C 8.808755 8.382768 6.024634 4.833283 4.740763 25 C 10.211154 9.655179 7.301415 6.185113 5.972650 26 C 11.292215 10.882418 8.499454 7.339255 7.181306 27 C 12.584874 12.072711 9.697372 8.585150 8.354875 28 C 12.902897 12.175625 9.859332 8.844172 8.507547 29 C 11.977560 11.100233 8.855152 7.920851 7.522615 30 C 10.613634 9.797183 7.528490 6.552868 6.197488 31 C 14.299355 13.510935 11.215789 10.236606 9.862933 32 H 1.080589 3.137197 4.464567 4.892098 5.500294 33 H 3.150964 1.079889 2.879939 4.054618 4.431464 34 H 5.195474 5.483855 4.174847 2.766725 2.218490 35 H 7.452676 6.918510 6.345357 5.378024 3.813724 36 H 5.973173 4.902594 2.750842 2.174911 2.208853 37 H 9.268203 9.315221 7.001953 5.728533 5.882090 38 H 11.217593 11.003684 8.618685 7.404150 7.349946 39 H 13.432577 13.013955 10.621418 9.482140 9.287090 40 H 12.407878 11.373677 9.223786 8.393311 7.924246 41 H 9.942435 8.981328 6.797555 5.919198 5.502551 42 H 4.148715 2.668301 1.085132 2.174787 2.907813 43 H 3.892971 3.180760 1.092709 2.117050 3.557990 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411875 1.446119 0.000000 19 C 2.772645 2.378497 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638987 3.743034 4.083667 3.662318 2.647694 22 C 3.118490 4.179486 4.711666 4.634062 3.879968 23 C 4.785094 5.670679 6.420035 6.697610 6.157698 24 C 4.861904 5.630184 6.080681 6.236805 5.774332 25 C 6.107102 6.701601 6.966566 7.141343 6.828147 26 C 7.154724 7.721241 8.096162 8.395706 8.118017 27 C 8.359701 8.824947 9.067347 9.361452 9.174334 28 C 8.657874 9.038259 9.058773 9.245194 9.130335 29 C 7.822395 8.191470 8.070576 8.128133 8.011243 30 C 6.521021 6.991168 6.966779 7.000785 6.782269 31 C 10.017335 10.326021 10.263210 10.451450 10.405894 32 H 5.663550 6.312520 7.000486 6.629598 5.798424 33 H 5.513509 6.102858 5.985958 4.898869 3.914052 34 H 1.081343 2.108008 3.394880 3.853821 3.427201 35 H 3.307634 2.181819 1.088659 2.160209 3.324107 36 H 3.477831 4.397210 4.403808 3.725948 2.718606 37 H 5.620955 6.456385 7.292877 7.671619 7.171159 38 H 7.189763 7.816846 8.373267 8.753829 8.426039 39 H 9.206752 9.664168 9.977277 10.338727 10.161054 40 H 8.326515 8.617527 8.319997 8.282458 8.231952 41 H 5.995557 6.455144 6.287866 6.172272 5.937215 42 H 4.304681 5.236431 5.258278 4.251743 2.951543 43 H 4.680525 5.870304 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365238 0.000000 25 C 4.864294 3.588323 2.539040 1.474582 0.000000 26 C 6.102829 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975516 4.405987 3.776835 2.419854 28 C 7.447346 6.306965 5.211362 4.269107 2.794645 29 C 6.478542 5.512641 4.953626 3.762260 2.420059 30 C 5.120045 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722895 6.621426 5.702775 4.228325 32 H 6.331465 7.342478 9.050904 9.478810 10.911661 33 H 5.010638 6.458446 8.786968 8.609225 9.786000 34 H 2.952325 3.073050 4.321929 4.696854 6.031533 35 H 4.930401 5.374475 6.848285 6.425952 7.132637 36 H 1.084756 2.125581 4.475312 3.907890 4.939807 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.307000 4.852666 2.724079 2.737087 2.160564 39 H 8.228585 6.869494 5.064266 4.650159 3.401998 40 H 6.932081 6.144224 5.894670 4.629253 3.402385 41 H 4.457906 3.726151 4.039144 2.673908 2.143538 42 H 2.759940 4.148497 6.475199 6.207041 7.351457 43 H 3.058112 4.073785 6.035788 6.087855 7.361723 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421107 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452467 1.433680 2.452534 3.717609 32 H 11.926116 13.247652 13.643678 12.776303 11.401886 33 H 11.074100 12.194447 12.175025 11.023307 9.775560 34 H 6.936804 8.213781 8.682438 7.986633 6.666515 35 H 8.197596 9.056008 8.980334 8.024316 7.046504 36 H 6.270722 7.329779 7.304843 6.205643 4.916481 37 H 2.911656 4.247231 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387021 3.865792 3.390328 2.143747 1.082517 42 H 8.631964 9.740318 9.747658 8.640827 7.374790 43 H 8.487864 9.693742 9.917532 8.980641 7.666734 31 32 33 34 35 31 C 0.000000 32 H 15.054345 0.000000 33 H 13.461816 4.166409 0.000000 34 H 10.072719 5.610072 6.085692 0.000000 35 H 10.099113 8.022468 6.978568 4.187793 0.000000 36 H 8.618914 6.900823 4.882180 3.961367 5.185146 37 H 6.628383 9.737052 9.759597 5.032189 7.665975 38 H 4.579107 11.772849 11.295701 6.812225 8.525379 39 H 2.673611 14.052482 13.176719 8.981229 9.940867 40 H 2.673770 13.255160 11.196334 8.609964 8.218276 41 H 4.593538 10.782912 8.885315 6.287656 6.417487 42 H 11.050198 5.198670 2.576495 4.789658 6.249061 43 H 11.272985 4.796774 3.545923 4.768876 7.314006 36 37 38 39 40 36 H 0.000000 37 H 5.545749 0.000000 38 H 6.634088 2.243047 0.000000 39 H 8.333357 4.693584 2.450806 0.000000 40 H 6.514241 6.336645 4.950920 4.297964 0.000000 41 H 4.097759 4.789958 4.289936 4.949507 2.475359 42 H 2.495236 7.476678 8.882323 10.717253 8.887322 43 H 3.194518 6.906365 8.551636 10.578325 9.394833 41 42 43 41 H 0.000000 42 H 6.536289 0.000000 43 H 7.010364 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202189 0.0637652 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4149940609 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000026 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 96. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1211 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 96. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1938 59. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000972 0.000000216 -0.000000532 2 9 0.000000581 0.000001927 -0.000000500 3 9 0.000001338 -0.000000129 0.000000683 4 8 -0.000000436 -0.000000083 -0.000000085 5 1 -0.000000441 0.000000137 -0.000000269 6 7 0.000000856 -0.000000248 0.000000657 7 7 -0.000000047 -0.000000152 0.000000106 8 7 0.000000362 -0.000000432 0.000000344 9 7 -0.000000135 -0.000000227 0.000000032 10 7 -0.000000729 -0.000000408 0.000000245 11 6 0.000000438 0.000000227 -0.000000053 12 6 0.000000982 -0.000000358 0.000000481 13 6 0.000000349 -0.000000708 0.000000442 14 6 0.000000279 -0.000000064 0.000000114 15 6 0.000000255 0.000000161 0.000000218 16 6 0.000000490 0.000000820 -0.000000193 17 6 0.000000794 0.000001405 -0.000000159 18 6 0.000001244 0.000001298 0.000000093 19 6 0.000001483 0.000000737 0.000000415 20 6 0.000001243 0.000000307 0.000000427 21 6 -0.000000056 -0.000000182 -0.000000009 22 6 -0.000000324 -0.000000198 -0.000000150 23 6 -0.000001300 -0.000000004 -0.000000498 24 6 -0.000000695 -0.000000172 -0.000000335 25 6 -0.000000728 -0.000000279 -0.000000252 26 6 -0.000001208 -0.000000172 -0.000000414 27 6 -0.000001164 -0.000000376 -0.000000550 28 6 -0.000000639 -0.000000321 -0.000000186 29 6 -0.000000195 -0.000000525 0.000000002 30 6 -0.000000236 -0.000000260 0.000000075 31 6 -0.000000616 -0.000000676 -0.000000383 32 1 0.000000174 0.000000306 0.000000007 33 1 0.000001263 -0.000000685 0.000000842 34 1 -0.000000112 0.000001016 -0.000000403 35 1 0.000001508 0.000001560 0.000000067 36 1 0.000000358 -0.000000566 0.000000378 37 1 -0.000001584 0.000000186 -0.000000812 38 1 -0.000001530 0.000000037 -0.000000742 39 1 -0.000001510 -0.000000147 -0.000000656 40 1 0.000000144 -0.000000631 0.000000326 41 1 0.000000082 -0.000000507 0.000000269 42 1 0.000000608 -0.000000846 0.000000613 43 1 -0.000000173 -0.000000980 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001927 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000372 RMS 0.000000051 Search for a local minimum. Step number 212 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 DE= 1.91D-11 DEPred=-1.58D-11 R=-1.21D+00 Trust test=-1.21D+00 RLast= 9.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00268 0.00308 0.00428 0.00813 0.01031 Eigenvalues --- 0.01224 0.01536 0.01579 0.01695 0.01833 Eigenvalues --- 0.01876 0.01977 0.02049 0.02079 0.02116 Eigenvalues --- 0.02138 0.02170 0.02181 0.02195 0.02220 Eigenvalues --- 0.02228 0.02235 0.02288 0.02356 0.02448 Eigenvalues --- 0.02518 0.02571 0.02598 0.02658 0.02866 Eigenvalues --- 0.03655 0.03994 0.04478 0.05527 0.05656 Eigenvalues --- 0.05926 0.05988 0.06612 0.06732 0.07592 Eigenvalues --- 0.07793 0.08734 0.09194 0.10540 0.12677 Eigenvalues --- 0.13325 0.14750 0.15781 0.15896 0.15972 Eigenvalues --- 0.15999 0.16008 0.16023 0.16055 0.16134 Eigenvalues --- 0.16921 0.17851 0.20111 0.20946 0.21638 Eigenvalues --- 0.22027 0.22550 0.22913 0.23337 0.24014 Eigenvalues --- 0.24160 0.24367 0.24606 0.24683 0.24997 Eigenvalues --- 0.25274 0.25905 0.26350 0.27711 0.28602 Eigenvalues --- 0.29581 0.29836 0.31049 0.32001 0.32468 Eigenvalues --- 0.33173 0.33967 0.34509 0.35055 0.35165 Eigenvalues --- 0.35349 0.35392 0.35431 0.35480 0.35547 Eigenvalues --- 0.35616 0.35753 0.35890 0.36009 0.36060 Eigenvalues --- 0.36157 0.36266 0.36754 0.41024 0.42480 Eigenvalues --- 0.42758 0.44233 0.44610 0.46058 0.46790 Eigenvalues --- 0.46922 0.48184 0.48413 0.49392 0.50116 Eigenvalues --- 0.51326 0.51824 0.52475 0.52836 0.53944 Eigenvalues --- 0.55489 0.56749 0.57246 0.59526 0.60788 Eigenvalues --- 0.65020 0.67703 1.42866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-4.39893998D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67763977D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002431 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 0.00000 0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96314 -0.00000 0.00000 0.00000 0.00000 2.96314 R22 2.77290 -0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 -0.00000 0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 -0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98652 -0.00000 0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 -0.00000 0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 -0.00000 0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 0.00000 0.00000 0.00000 0.00000 2.51989 R32 2.79168 -0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64456 0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 -0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79617 -0.00000 0.00000 -0.00000 -0.00000 1.79617 A5 1.90787 -0.00000 0.00000 0.00000 0.00000 1.90787 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 -0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 -0.00000 0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93104 0.00000 0.00000 -0.00000 -0.00000 1.93104 A16 1.88966 -0.00000 0.00000 -0.00000 -0.00000 1.88966 A17 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A18 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A19 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A20 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A21 1.97115 -0.00000 0.00000 -0.00000 -0.00000 1.97114 A22 2.00502 -0.00000 0.00000 -0.00000 -0.00000 2.00502 A23 2.00656 -0.00000 0.00000 -0.00000 -0.00000 2.00656 A24 2.12703 0.00000 0.00000 0.00000 0.00000 2.12703 A25 2.10828 0.00000 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2.18929 -0.00000 0.00000 -0.00000 -0.00000 2.18929 A45 2.02629 -0.00000 0.00000 -0.00000 -0.00000 2.02629 A46 2.14644 -0.00000 0.00000 0.00000 0.00000 2.14644 A47 1.92981 0.00000 0.00000 -0.00000 -0.00000 1.92981 A48 1.94080 0.00000 0.00000 -0.00000 -0.00000 1.94080 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19489 -0.00000 0.00000 0.00000 0.00000 2.19489 A51 2.09906 0.00000 0.00000 -0.00000 -0.00000 2.09906 A52 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A53 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A54 2.24915 0.00000 0.00000 0.00000 0.00000 2.24915 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 A57 2.21202 -0.00000 0.00000 -0.00000 -0.00000 2.21202 A58 2.12018 -0.00000 0.00000 -0.00000 -0.00000 2.12018 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07434 0.00000 0.00000 0.00000 0.00000 2.07434 A61 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A62 2.10157 -0.00000 0.00000 -0.00000 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2.45033 -0.00000 0.00000 -0.00001 -0.00001 2.45032 D42 -0.07522 -0.00000 0.00000 -0.00000 -0.00000 -0.07523 D43 0.10052 0.00000 0.00000 0.00000 0.00000 0.10053 D44 2.67384 0.00000 0.00000 0.00000 0.00000 2.67384 D45 -2.36175 0.00000 0.00000 0.00000 0.00000 -2.36174 D46 0.21157 0.00000 0.00000 -0.00000 -0.00000 0.21157 D47 -2.85264 0.00000 0.00000 0.00001 0.00001 -2.85263 D48 0.30340 0.00000 0.00000 0.00001 0.00001 0.30341 D49 -0.25728 0.00000 0.00000 0.00000 0.00000 -0.25728 D50 2.89875 -0.00000 0.00000 0.00000 0.00000 2.89876 D51 2.32185 0.00000 0.00000 0.00001 0.00001 2.32185 D52 -0.80530 0.00000 0.00000 0.00001 0.00001 -0.80530 D53 0.03047 -0.00000 0.00000 -0.00001 -0.00001 0.03046 D54 3.04217 -0.00000 0.00000 -0.00001 -0.00001 3.04216 D55 -2.52106 0.00000 0.00000 -0.00000 -0.00000 -2.52106 D56 0.49065 -0.00000 0.00000 -0.00000 -0.00000 0.49065 D57 1.19110 -0.00000 0.00000 -0.00001 -0.00001 1.19109 D58 -2.08038 -0.00000 0.00000 -0.00001 -0.00001 -2.08039 D59 -0.21495 0.00000 0.00000 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-3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D97 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D98 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D100 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D101 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D103 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D104 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D105 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 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 0.000107 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.122678D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733280 5.276108 7.319217 2 9 0 -1.124135 7.878240 3.771832 3 9 0 3.834219 9.718509 3.961276 4 8 0 3.139190 5.677385 4.877626 5 1 0 3.376300 5.429703 3.957928 6 7 0 5.318360 7.406737 0.969484 7 7 0 4.494916 6.002100 2.518938 8 7 0 4.996976 7.113158 3.110070 9 7 0 2.017026 7.547528 8.471827 10 7 0 -0.448340 9.374283 15.437617 11 6 0 4.707977 6.228379 1.237034 12 6 0 5.478134 7.936541 2.169329 13 6 0 4.934105 7.260041 4.554918 14 6 0 3.530504 6.987245 5.059300 15 6 0 2.380842 8.044481 4.920572 16 6 0 1.044651 7.520194 4.566577 17 6 0 0.090929 8.347707 4.105465 18 6 0 0.283507 9.778231 4.193652 19 6 0 1.558963 10.217517 4.182526 20 6 0 2.589602 9.395830 4.384404 21 6 0 3.039706 7.615086 6.291399 22 6 0 2.290627 6.927852 7.363306 23 6 0 1.090244 5.482056 8.895671 24 6 0 1.333306 6.743646 9.357393 25 6 0 0.942633 7.293550 10.668642 26 6 0 0.246428 6.522525 11.606324 27 6 0 -0.113448 7.052234 12.832470 28 6 0 0.221007 8.374230 13.142793 29 6 0 0.916221 9.154746 12.215230 30 6 0 1.270968 8.614278 10.991192 31 6 0 -0.149435 8.927604 14.412434 32 1 0 4.413029 5.519297 0.476849 33 1 0 5.925035 8.892388 2.399102 34 1 0 0.837737 6.466626 4.694965 35 1 0 -0.579360 10.398462 4.430191 36 1 0 3.646775 8.420256 6.691231 37 1 0 0.580746 4.667183 9.387388 38 1 0 -0.020626 5.496333 11.382911 39 1 0 -0.652575 6.446844 13.551694 40 1 0 1.175262 10.179270 12.456021 41 1 0 1.809420 9.212494 10.267279 42 1 0 5.278835 8.256620 4.810854 43 1 0 5.595460 6.522504 5.016071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245937 0.000000 3 F 5.951860 5.292235 0.000000 4 O 2.845870 4.923666 4.201600 0.000000 5 H 3.744512 5.126781 4.313184 0.981536 0.000000 6 N 7.596808 7.041392 4.061746 4.797188 4.075666 7 N 5.585372 6.055029 4.040860 2.739862 1.910401 8 N 5.634127 6.204134 2.977315 2.938889 2.485855 9 N 2.562883 5.662704 5.325450 4.204160 5.167987 10 N 9.352161 11.780721 12.254191 11.749503 12.726776 11 C 6.837295 6.569686 4.512865 4.002325 3.132812 12 C 6.900955 6.794216 3.014787 4.231940 3.728408 13 C 4.671469 6.139843 2.757939 2.414676 2.476548 14 C 3.356372 4.910917 2.959341 1.379081 1.913828 15 C 3.719775 3.692168 2.415558 2.485976 2.958831 16 C 3.617618 2.337403 3.602869 2.807096 3.190172 17 C 4.739224 1.344653 3.988998 4.125378 4.396610 18 C 5.669225 2.401948 3.558809 5.043776 5.341407 19 C 5.855488 3.583281 2.339818 4.857270 5.126043 20 C 5.130158 4.058346 1.353599 3.791061 4.065826 21 C 2.869491 4.873915 3.238072 2.400695 3.214698 22 C 1.743800 5.046041 4.663073 2.909009 3.875531 23 C 1.714968 6.074447 7.058695 4.514534 5.441517 24 C 2.543188 6.206836 6.649996 4.946356 5.920683 25 C 3.989215 7.223530 7.696132 6.400993 7.377692 26 C 4.705695 8.068189 9.029580 7.372768 8.335965 27 C 6.079554 9.154176 10.069318 8.703413 9.673078 28 C 6.767523 9.479996 9.958044 9.170700 10.148294 29 C 6.299394 8.779720 8.772701 8.418673 9.386744 30 C 4.984025 7.641821 7.563683 7.035003 8.002546 31 C 8.197058 10.736556 11.212570 10.596770 11.574231 32 H 7.352428 6.861611 5.487224 4.584157 3.633283 33 H 7.406472 7.252840 2.737586 4.923440 4.573421 34 H 3.017620 2.587232 4.482404 2.439867 2.839496 35 H 6.319279 2.661154 4.490200 6.026308 6.368583 36 H 3.733831 5.619453 3.028737 3.327183 4.060481 37 H 2.444679 6.689692 8.095905 5.282433 6.154315 38 H 4.431512 8.051071 9.368419 7.234359 8.165410 39 H 6.775448 9.895300 11.082023 9.497842 10.454988 40 H 7.123141 9.273463 8.913082 9.030838 9.981009 41 H 4.918536 7.250987 6.642404 6.581310 7.521471 42 H 5.267475 6.497751 2.223919 3.351864 3.512632 43 H 4.666308 6.967002 3.798553 2.601280 2.690456 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197791 6.630624 6.149570 0.000000 10 N 15.698819 14.237263 13.665012 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431814 12 C 1.321305 2.197955 1.339576 7.200839 14.602659 13 C 3.608948 2.433212 1.453655 4.892257 12.323711 14 C 4.483190 2.890336 2.442518 3.774900 11.368316 15 C 4.964556 3.795849 3.315032 3.604267 10.971822 16 C 5.587176 4.289727 4.231780 4.024579 11.128619 17 C 6.168130 5.235842 5.155988 4.838931 11.391327 18 C 6.431872 5.899135 5.522096 5.126783 11.274995 19 C 5.688337 5.399730 4.754696 5.073141 11.463741 20 C 4.802529 4.315969 3.553866 4.522288 11.463118 21 C 5.792966 4.353254 3.768779 2.409295 9.945578 22 C 7.090660 5.402204 5.044669 1.299105 8.870257 23 C 9.187263 7.247411 7.169116 2.303202 7.766191 24 C 9.310067 7.570345 7.251762 1.377653 6.860294 25 C 10.641121 8.983553 8.579175 2.458622 5.385850 26 C 11.817304 10.044952 9.752071 3.743089 4.826389 27 C 13.052227 11.344987 10.983861 4.878467 3.505832 28 C 13.232857 11.694426 11.182831 5.072183 2.591206 29 C 12.202506 10.805754 10.184526 4.219951 3.506280 30 C 10.875392 9.433790 8.845822 2.835799 4.827455 31 C 14.591872 13.099001 12.550745 6.472169 1.157525 32 H 2.150522 2.099984 3.132929 8.589192 16.196246 33 H 2.149191 3.226975 2.128950 7.345691 14.520847 34 H 5.902456 4.280868 4.497684 4.101678 11.203260 35 H 7.463914 6.980628 6.605412 5.586042 11.055746 36 H 6.046470 4.896412 4.044288 2.566760 9.704607 37 H 10.040480 8.017377 8.055470 3.346273 7.734409 38 H 11.857229 9.960720 9.809707 4.102906 5.626906 39 H 13.960138 12.182618 11.890707 5.843229 3.488311 40 H 12.521690 11.278939 10.552409 4.848549 3.489127 41 H 10.100614 8.806549 8.111311 2.457409 5.644116 42 H 3.934461 3.309119 2.068724 4.954284 12.123439 43 H 4.151327 2.778073 2.083241 5.079185 12.380177 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070877 3.611974 1.516218 0.000000 15 C 4.720406 4.144177 2.695960 1.568029 0.000000 16 C 5.116112 5.057264 3.898163 2.589647 1.478376 17 C 5.834088 5.739308 4.984113 3.819860 2.449499 18 C 6.396794 5.871444 5.300930 4.368287 2.816579 19 C 5.874132 4.961422 4.502991 3.884631 2.437680 20 C 4.942286 3.921696 3.176061 2.672463 1.468741 21 C 5.500245 4.800076 2.594258 1.467357 1.580395 22 C 6.622995 6.176978 3.871094 2.617111 2.687369 23 C 8.502924 8.397723 6.064539 4.789385 4.902354 24 C 8.808753 8.382771 6.024631 4.833283 4.740768 25 C 10.211152 9.655181 7.301410 6.185112 5.972659 26 C 11.292215 10.882420 8.499445 7.339253 7.181320 27 C 12.584872 12.072711 9.697362 8.585149 8.354889 28 C 12.902894 12.175626 9.859326 8.844171 8.507558 29 C 11.977555 11.100234 8.855150 7.920850 7.522622 30 C 10.613630 9.797185 7.528489 6.552868 6.197493 31 C 14.299351 13.510935 11.215782 10.236604 9.862944 32 H 1.080589 3.137197 4.464567 4.892094 5.500273 33 H 3.150964 1.079889 2.879938 4.054627 4.431485 34 H 5.195460 5.483864 4.174848 2.766727 2.218490 35 H 7.452636 6.918511 6.345356 5.378026 3.813725 36 H 5.973168 4.902596 2.750846 2.174911 2.208852 37 H 9.268206 9.315229 7.001958 5.728535 5.882086 38 H 11.217594 11.003685 8.618673 7.404148 7.349962 39 H 13.432576 13.013955 10.621406 9.482138 9.287106 40 H 12.407872 11.373678 9.223786 8.393311 7.924250 41 H 9.942429 8.981331 6.797558 5.919198 5.502550 42 H 4.148715 2.668300 1.085132 2.174787 2.907818 43 H 3.892975 3.180755 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743037 4.083671 3.662320 2.647692 22 C 3.118497 4.179497 4.711677 4.634068 3.879969 23 C 4.785096 5.670684 6.420041 6.697613 6.157697 24 C 4.861920 5.630209 6.080708 6.236822 5.774338 25 C 6.107124 6.701637 6.966605 7.141368 6.828157 26 C 7.154756 7.721292 8.096215 8.395742 8.118034 27 C 8.359735 8.825001 9.067404 9.361490 9.174352 28 C 8.657901 9.038303 9.058822 9.245227 9.130350 29 C 7.822413 8.191502 8.070611 8.128156 8.011252 30 C 6.521036 6.991193 6.966808 7.000803 6.782276 31 C 10.017362 10.326068 10.263261 10.451484 10.405909 32 H 5.663518 6.312472 7.000435 6.629555 5.798394 33 H 5.513530 6.102880 5.985981 4.898893 3.914076 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477832 4.397213 4.403813 3.725950 2.718604 37 H 5.620952 6.456384 7.292877 7.671617 7.171155 38 H 7.189801 7.816905 8.373326 8.753869 8.426059 39 H 9.206790 9.664229 9.977342 10.338771 10.161075 40 H 8.326528 8.617551 8.320024 8.282475 8.231958 41 H 5.995561 6.455154 6.287878 6.172278 5.937214 42 H 4.304685 5.236434 5.258283 4.251748 2.951547 43 H 4.680523 5.870301 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615457 2.219634 1.365237 0.000000 25 C 4.864294 3.588323 2.539039 1.474582 0.000000 26 C 6.102828 4.727181 3.023613 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269106 2.794645 29 C 6.478542 5.512641 4.953625 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722895 6.621426 5.702775 4.228325 32 H 6.331457 7.342473 9.050904 9.478807 10.911657 33 H 5.010649 6.458456 8.786978 8.609232 9.786006 34 H 2.952326 3.073055 4.321929 4.696867 6.031552 35 H 4.930408 5.374489 6.848295 6.425986 7.132686 36 H 1.084756 2.125581 4.475313 3.907887 4.939803 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.307000 4.852665 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457907 3.726151 4.039144 2.673909 2.143539 42 H 2.759942 4.148496 6.475201 6.207037 7.351451 43 H 3.058117 4.073787 6.035794 6.087852 7.361717 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452467 1.433680 2.452534 3.717609 32 H 11.926116 13.247651 13.643674 12.776296 11.401880 33 H 11.074103 12.194450 12.175029 11.023313 9.775566 34 H 6.936833 8.213810 8.682460 7.986647 6.666526 35 H 8.197664 9.056081 8.980397 8.024364 7.046542 36 H 6.270716 7.329773 7.304838 6.205640 4.916479 37 H 2.911656 4.247230 5.289109 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631953 9.740307 9.747649 8.640822 7.374787 43 H 8.487849 9.693727 9.917523 8.980639 7.666735 31 32 33 34 35 31 C 0.000000 32 H 15.054341 0.000000 33 H 13.461819 4.166409 0.000000 34 H 10.072742 5.610048 6.085714 0.000000 35 H 10.099180 8.022413 6.978592 4.187793 0.000000 36 H 8.618909 6.900815 4.882187 3.961369 5.185153 37 H 6.628382 9.737053 9.759607 5.032184 7.665978 38 H 4.579107 11.772851 11.295703 6.812260 8.525454 39 H 2.673611 14.052483 13.176720 8.981263 9.940949 40 H 2.673770 13.255151 11.196340 8.609973 8.218314 41 H 4.593538 10.782903 8.885323 6.287658 6.417506 42 H 11.050189 5.198669 2.576495 4.789662 6.249067 43 H 11.272975 4.796781 3.545912 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634080 2.243045 0.000000 39 H 8.333350 4.693583 2.450806 0.000000 40 H 6.514239 6.336644 4.950920 4.297964 0.000000 41 H 4.097760 4.789958 4.289936 4.949507 2.475359 42 H 2.495238 7.476681 8.882309 10.717238 8.887320 43 H 3.194526 6.906373 8.551615 10.578305 9.394836 41 42 43 41 H 0.000000 42 H 6.536291 0.000000 43 H 7.010373 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202187 0.0637651 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4149064692 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000025 0.000016 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1466. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 2328 1822. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1466. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 2835 2049. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001001 -0.000000044 -0.000000486 2 9 0.000000772 0.000001948 -0.000000399 3 9 0.000001235 -0.000000146 0.000000697 4 8 -0.000000472 0.000000034 -0.000000268 5 1 -0.000000371 0.000000033 -0.000000206 6 7 0.000000857 -0.000000046 0.000000175 7 7 0.000000295 0.000000066 0.000000097 8 7 0.000000376 -0.000000519 0.000000330 9 7 -0.000000445 -0.000000217 0.000000030 10 7 -0.000000579 -0.000000721 -0.000000379 11 6 0.000000279 -0.000000122 0.000000343 12 6 0.000000788 -0.000000465 0.000000896 13 6 0.000000200 -0.000000645 0.000000263 14 6 0.000000033 -0.000000257 0.000000063 15 6 0.000000782 0.000000359 0.000000093 16 6 0.000000175 0.000000924 -0.000000238 17 6 0.000000518 0.000001476 -0.000000288 18 6 0.000001373 0.000001195 0.000000159 19 6 0.000001440 0.000000716 0.000000443 20 6 0.000001185 0.000000452 0.000000299 21 6 0.000000237 -0.000000264 0.000000215 22 6 -0.000000365 -0.000000133 -0.000000047 23 6 -0.000001061 0.000000132 -0.000000578 24 6 -0.000000746 -0.000000117 -0.000000306 25 6 -0.000000718 -0.000000212 -0.000000265 26 6 -0.000001148 -0.000000084 -0.000000628 27 6 -0.000001223 -0.000000288 -0.000000496 28 6 -0.000000679 -0.000000497 -0.000000251 29 6 -0.000000130 -0.000000427 0.000000028 30 6 -0.000000223 -0.000000559 0.000000011 31 6 -0.000000796 -0.000000235 0.000000421 32 1 0.000000228 0.000000324 -0.000000083 33 1 0.000001237 -0.000000579 0.000000836 34 1 -0.000000094 0.000000830 -0.000000428 35 1 0.000001561 0.000001566 0.000000125 36 1 0.000000380 -0.000000524 0.000000413 37 1 -0.000001539 0.000000163 -0.000000824 38 1 -0.000001592 0.000000041 -0.000000748 39 1 -0.000001570 -0.000000124 -0.000000656 40 1 0.000000178 -0.000000655 0.000000372 41 1 0.000000150 -0.000000503 0.000000276 42 1 0.000000593 -0.000000866 0.000000636 43 1 -0.000000120 -0.000001012 0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001948 RMS 0.000000659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000340 RMS 0.000000077 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= -4.18D-11 DEPred=-2.12D-11 R= 1.97D+00 Trust test= 1.97D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00268 0.00308 0.00428 0.00813 0.01031 Eigenvalues --- 0.01224 0.01536 0.01579 0.01695 0.01833 Eigenvalues --- 0.01876 0.01977 0.02049 0.02079 0.02116 Eigenvalues --- 0.02138 0.02170 0.02181 0.02195 0.02220 Eigenvalues --- 0.02228 0.02235 0.02288 0.02356 0.02448 Eigenvalues --- 0.02518 0.02571 0.02598 0.02658 0.02866 Eigenvalues --- 0.03655 0.03994 0.04478 0.05527 0.05656 Eigenvalues --- 0.05926 0.05988 0.06612 0.06732 0.07592 Eigenvalues --- 0.07793 0.08734 0.09194 0.10540 0.12677 Eigenvalues --- 0.13325 0.14750 0.15781 0.15896 0.15972 Eigenvalues --- 0.15999 0.16008 0.16023 0.16055 0.16134 Eigenvalues --- 0.16921 0.17851 0.20111 0.20946 0.21638 Eigenvalues --- 0.22027 0.22550 0.22913 0.23337 0.24014 Eigenvalues --- 0.24160 0.24367 0.24606 0.24683 0.24997 Eigenvalues --- 0.25274 0.25905 0.26350 0.27711 0.28602 Eigenvalues --- 0.29581 0.29836 0.31049 0.32001 0.32468 Eigenvalues --- 0.33173 0.33967 0.34509 0.35055 0.35165 Eigenvalues --- 0.35349 0.35392 0.35431 0.35480 0.35547 Eigenvalues --- 0.35616 0.35753 0.35890 0.36009 0.36060 Eigenvalues --- 0.36157 0.36266 0.36754 0.41024 0.42480 Eigenvalues --- 0.42758 0.44233 0.44610 0.46058 0.46790 Eigenvalues --- 0.46922 0.48184 0.48413 0.49392 0.50116 Eigenvalues --- 0.51326 0.51824 0.52475 0.52836 0.53944 Eigenvalues --- 0.55489 0.56749 0.57246 0.59526 0.60788 Eigenvalues --- 0.65020 0.67703 1.42866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-1.12461128D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67763994D-03 Quartic linear search produced a step of -0.16981. 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 3.29530 0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 -0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 -0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 0.00000 -0.00000 0.00000 -0.00000 2.60609 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 -0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 -0.00000 0.00000 0.00000 2.45495 R14 2.60339 -0.00000 -0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 -0.00000 -0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96314 0.00000 -0.00000 -0.00000 -0.00000 2.96314 R22 2.77290 0.00000 -0.00000 0.00000 0.00000 2.77290 R23 2.79373 0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 0.00000 -0.00000 0.00000 0.00000 2.77552 R25 2.98651 0.00000 0.00000 0.00000 0.00000 2.98652 R26 2.54025 0.00000 -0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 -0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 -0.00000 -0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 -0.00000 0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 -0.00000 -0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 0.00000 -0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 -0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 -0.00000 -0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64280 0.00000 -0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 -0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 0.00000 0.00000 2.70926 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55365 -0.00000 -0.00000 -0.00000 -0.00000 1.55365 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 -0.00000 -0.00000 -0.00000 -0.00000 1.79679 A4 1.79617 0.00000 0.00000 0.00000 0.00000 1.79617 A5 1.90787 0.00000 -0.00000 0.00000 0.00000 1.90787 A6 2.09492 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99788 -0.00000 0.00000 -0.00000 0.00000 1.99788 A10 2.15941 -0.00000 -0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 -0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 -0.00000 0.00000 -0.00000 -0.00000 1.93104 A16 1.88966 0.00000 0.00000 0.00000 0.00000 1.88966 A17 1.90191 -0.00000 -0.00000 0.00000 -0.00000 1.90191 A18 1.96153 -0.00000 -0.00000 -0.00000 -0.00000 1.96153 A19 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A20 1.90505 -0.00000 -0.00000 0.00000 0.00000 1.90505 A21 1.97114 0.00000 0.00000 0.00000 0.00000 1.97115 A22 2.00502 0.00000 0.00000 0.00000 0.00000 2.00502 A23 2.00656 -0.00000 0.00000 -0.00000 0.00000 2.00656 A24 2.12703 -0.00000 -0.00000 -0.00000 -0.00000 2.12703 A25 2.10828 -0.00000 -0.00000 0.00000 -0.00000 2.10828 A26 2.03169 0.00000 0.00000 0.00000 0.00000 2.03169 A27 2.15129 -0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94695 -0.00000 -0.00000 -0.00000 -0.00000 1.94695 A29 2.08076 -0.00000 -0.00000 -0.00000 -0.00000 2.08076 A30 2.10293 0.00000 0.00000 -0.00000 -0.00000 2.10293 A31 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A32 2.08294 -0.00000 -0.00000 -0.00000 -0.00000 2.08294 A33 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10749 -0.00000 0.00000 0.00000 0.00000 2.10749 A35 2.07241 0.00000 0.00000 0.00000 0.00000 2.07241 A36 2.08697 -0.00000 -0.00000 -0.00000 -0.00000 2.08697 A37 2.03479 0.00000 -0.00000 0.00000 -0.00000 2.03479 A38 2.06154 -0.00000 0.00000 -0.00000 -0.00000 2.06154 A39 2.17201 -0.00000 -0.00000 0.00000 0.00000 2.17201 A40 2.12803 0.00000 0.00000 0.00000 0.00000 2.12803 A41 2.05346 0.00000 0.00000 0.00000 0.00000 2.05346 A42 2.11350 0.00000 -0.00000 -0.00000 -0.00000 2.11350 A43 2.10873 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.03813 D40 -2.56369 0.00000 0.00000 -0.00000 -0.00000 -2.56369 D41 2.45032 0.00000 0.00000 -0.00000 0.00000 2.45032 D42 -0.07523 0.00000 0.00000 -0.00000 -0.00000 -0.07523 D43 0.10053 -0.00000 -0.00000 -0.00000 -0.00000 0.10052 D44 2.67384 -0.00000 -0.00000 0.00000 -0.00000 2.67384 D45 -2.36174 -0.00000 -0.00000 -0.00000 -0.00000 -2.36174 D46 0.21157 -0.00000 0.00000 -0.00000 -0.00000 0.21157 D47 -2.85263 -0.00000 -0.00000 -0.00000 -0.00000 -2.85264 D48 0.30341 -0.00000 -0.00000 -0.00000 -0.00000 0.30340 D49 -0.25728 -0.00000 -0.00000 -0.00000 -0.00000 -0.25728 D50 2.89876 0.00000 -0.00000 -0.00000 -0.00000 2.89876 D51 2.32185 -0.00000 -0.00000 -0.00000 -0.00000 2.32185 D52 -0.80530 -0.00000 -0.00000 -0.00000 -0.00000 -0.80530 D53 0.03046 0.00000 0.00000 0.00000 0.00000 0.03046 D54 3.04216 0.00000 0.00000 0.00000 0.00000 3.04217 D55 -2.52106 -0.00000 0.00000 0.00000 0.00000 -2.52106 D56 0.49065 0.00000 0.00000 0.00000 0.00000 0.49065 D57 1.19109 0.00000 0.00000 0.00000 0.00000 1.19109 D58 -2.08039 0.00000 0.00000 0.00000 0.00001 -2.08039 D59 -0.21495 -0.00000 0.00000 0.00000 0.00000 -0.21495 D60 -2.56676 0.00000 0.00000 0.00000 0.00000 -2.56675 D61 2.31334 -0.00000 -0.00000 -0.00000 -0.00000 2.31333 D62 -0.03847 -0.00000 -0.00000 -0.00000 -0.00000 -0.03847 D63 3.13312 0.00000 0.00000 0.00000 0.00000 3.13312 D64 -0.20402 0.00000 0.00000 0.00000 0.00000 -0.20402 D65 -0.02306 0.00000 0.00000 0.00000 0.00000 -0.02306 D66 2.92299 -0.00000 0.00000 -0.00000 0.00000 2.92299 D67 -2.84909 -0.00000 0.00000 0.00000 0.00000 -2.84909 D68 0.46852 -0.00000 0.00000 0.00000 0.00000 0.46852 D69 0.48412 0.00000 0.00000 0.00000 0.00000 0.48412 D70 -2.48146 0.00000 0.00000 0.00000 0.00000 -2.48146 D71 -0.25695 -0.00000 -0.00000 -0.00000 -0.00000 -0.25695 D72 2.69625 -0.00000 -0.00000 -0.00000 -0.00000 2.69625 D73 2.76717 0.00000 -0.00000 0.00000 0.00000 2.76717 D74 -0.24004 -0.00000 -0.00000 -0.00000 -0.00000 -0.24004 D75 -0.09100 0.00000 0.00000 -0.00001 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3.14148 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 0.000030 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-9.002017D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733276 5.276109 7.319214 2 9 0 -1.124137 7.878235 3.771840 3 9 0 3.834215 9.718510 3.961274 4 8 0 3.139195 5.677384 4.877627 5 1 0 3.376306 5.429701 3.957929 6 7 0 5.318354 7.406740 0.969482 7 7 0 4.494923 6.002098 2.518939 8 7 0 4.996977 7.113160 3.110069 9 7 0 2.017031 7.547526 8.471828 10 7 0 -0.448342 9.374286 15.437614 11 6 0 4.707980 6.228378 1.237034 12 6 0 5.478128 7.936545 2.169326 13 6 0 4.934107 7.260043 4.554917 14 6 0 3.530507 6.987244 5.059300 15 6 0 2.380844 8.044478 4.920571 16 6 0 1.044652 7.520190 4.566578 17 6 0 0.090928 8.347703 4.105471 18 6 0 0.283504 9.778226 4.193661 19 6 0 1.558960 10.217514 4.182533 20 6 0 2.589601 9.395828 4.384405 21 6 0 3.039709 7.615085 6.291399 22 6 0 2.290630 6.927851 7.363306 23 6 0 1.090240 5.482058 8.895668 24 6 0 1.333307 6.743645 9.357392 25 6 0 0.942633 7.293550 10.668640 26 6 0 0.246420 6.522528 11.606319 27 6 0 -0.113456 7.052238 12.832465 28 6 0 0.221007 8.374231 13.142791 29 6 0 0.916230 9.154744 12.215231 30 6 0 1.270977 8.614275 10.991193 31 6 0 -0.149436 8.927607 14.412432 32 1 0 4.413036 5.519293 0.476850 33 1 0 5.925022 8.892396 2.399098 34 1 0 0.837741 6.466621 4.694963 35 1 0 -0.579363 10.398456 4.430206 36 1 0 3.646775 8.420257 6.691231 37 1 0 0.580738 4.667186 9.387383 38 1 0 -0.020641 5.496339 11.382904 39 1 0 -0.652591 6.446851 13.551686 40 1 0 1.175278 10.179266 12.456025 41 1 0 1.809436 9.212488 10.267284 42 1 0 5.278834 8.256624 4.810852 43 1 0 5.595466 6.522509 5.016069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245925 0.000000 3 F 5.951860 5.292235 0.000000 4 O 2.845871 4.923668 4.201602 0.000000 5 H 3.744513 5.126786 4.313187 0.981536 0.000000 6 N 7.596807 7.041393 4.061744 4.797187 4.075665 7 N 5.585374 6.055037 4.040864 2.739862 1.910402 8 N 5.634129 6.204136 2.977316 2.938889 2.485855 9 N 2.562883 5.662701 5.325451 4.204161 5.167988 10 N 9.352161 11.780711 12.254190 11.749504 12.726777 11 C 6.837295 6.569692 4.512867 4.002324 3.132812 12 C 6.900955 6.794214 3.014784 4.231939 3.728407 13 C 4.671473 6.139844 2.757940 2.414677 2.476549 14 C 3.356373 4.910918 2.959343 1.379081 1.913828 15 C 3.719772 3.692168 2.415559 2.485976 2.958832 16 C 3.617611 2.337402 3.602869 2.807097 3.190174 17 C 4.739213 1.344653 3.988998 4.125380 4.396614 18 C 5.669213 2.401948 3.558809 5.043778 5.341411 19 C 5.855480 3.583281 2.339818 4.857272 5.126047 20 C 5.130155 4.058346 1.353599 3.791062 4.065828 21 C 2.869491 4.873914 3.238074 2.400695 3.214699 22 C 1.743800 5.046037 4.663074 2.909009 3.875531 23 C 1.714968 6.074433 7.058695 4.514535 5.441517 24 C 2.543188 6.206827 6.649997 4.946357 5.920684 25 C 3.989215 7.223521 7.696132 6.400994 7.377693 26 C 4.705695 8.068174 9.029579 7.372769 8.335966 27 C 6.079554 9.154161 10.069317 8.703414 9.673079 28 C 6.767523 9.479987 9.958043 9.170701 10.148294 29 C 6.299394 8.779717 8.772701 8.418673 9.386744 30 C 4.984025 7.641818 7.563683 7.035003 8.002546 31 C 8.197059 10.736546 11.212570 10.596771 11.574232 32 H 7.352428 6.861621 5.487228 4.584157 3.633283 33 H 7.406471 7.252833 2.737578 4.923438 4.573420 34 H 3.017614 2.587232 4.482404 2.439868 2.839496 35 H 6.319265 2.661154 4.490200 6.026308 6.368587 36 H 3.733833 5.619451 3.028739 3.327183 4.060482 37 H 2.444679 6.689675 8.095904 5.282434 6.154316 38 H 4.431512 8.051051 9.368417 7.234361 8.165412 39 H 6.775448 9.895282 11.082021 9.497844 10.454989 40 H 7.123141 9.273463 8.913083 9.030838 9.981009 41 H 4.918535 7.250991 6.642406 6.581309 7.521471 42 H 5.267479 6.497750 2.223919 3.351864 3.512632 43 H 4.666316 6.967004 3.798554 2.601282 2.690457 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197789 6.630625 6.149570 0.000000 10 N 15.698817 14.237264 13.665012 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431814 12 C 1.321305 2.197955 1.339576 7.200837 14.602657 13 C 3.608948 2.433211 1.453655 4.892256 12.323712 14 C 4.483189 2.890337 2.442517 3.774900 11.368316 15 C 4.964553 3.795851 3.315030 3.604268 10.971822 16 C 5.587173 4.289731 4.231780 4.024580 11.128617 17 C 6.168130 5.235849 5.155990 4.838928 11.391319 18 C 6.431874 5.899143 5.522098 5.126777 11.274983 19 C 5.688339 5.399737 4.754698 5.073137 11.463732 20 C 4.802527 4.315973 3.553866 4.522288 11.463114 21 C 5.792964 4.353255 3.768778 2.409295 9.945578 22 C 7.090659 5.402205 5.044669 1.299105 8.870257 23 C 9.187262 7.247413 7.169118 2.303202 7.766191 24 C 9.310066 7.570347 7.251763 1.377652 6.860294 25 C 10.641119 8.983554 8.579175 2.458621 5.385850 26 C 11.817303 10.044954 9.752072 3.743089 4.826389 27 C 13.052226 11.344989 10.983862 4.878467 3.505832 28 C 13.232855 11.694427 11.182831 5.072183 2.591206 29 C 12.202504 10.805754 10.184525 4.219951 3.506281 30 C 10.875390 9.433790 8.845821 2.835799 4.827456 31 C 14.591870 13.099002 12.550745 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589193 16.196247 33 H 2.149191 3.226975 2.128950 7.345687 14.520844 34 H 5.902451 4.280870 4.497682 4.101681 11.203261 35 H 7.463916 6.980636 6.605414 5.586034 11.055728 36 H 6.046470 4.896413 4.044288 2.566759 9.704606 37 H 10.040480 8.017379 8.055472 3.346272 7.734409 38 H 11.857228 9.960723 9.809710 4.102906 5.626906 39 H 13.960137 12.182620 11.890709 5.843229 3.488311 40 H 12.521687 11.278939 10.552406 4.848549 3.489127 41 H 10.100611 8.806548 8.111308 2.457408 5.644117 42 H 3.934462 3.309119 2.068724 4.954283 12.123439 43 H 4.151327 2.778071 2.083241 5.079185 12.380179 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070877 3.611972 1.516218 0.000000 15 C 4.720406 4.144172 2.695959 1.568028 0.000000 16 C 5.116113 5.057259 3.898163 2.589648 1.478376 17 C 5.834093 5.739305 4.984114 3.819861 2.449500 18 C 6.396801 5.871442 5.300930 4.368287 2.816579 19 C 5.874138 4.961421 4.502990 3.884631 2.437679 20 C 4.942289 3.921692 3.176061 2.672464 1.468741 21 C 5.500245 4.800074 2.594257 1.467357 1.580396 22 C 6.622995 6.176976 3.871095 2.617111 2.687369 23 C 8.502924 8.397722 6.064542 4.789385 4.902352 24 C 8.808753 8.382770 6.024633 4.833283 4.740768 25 C 10.211152 9.655179 7.301411 6.185112 5.972658 26 C 11.292215 10.882419 8.499448 7.339254 7.181318 27 C 12.584872 12.072710 9.697365 8.585149 8.354887 28 C 12.902894 12.175624 9.859326 8.844171 8.507558 29 C 11.977555 11.100231 8.855148 7.920850 7.522623 30 C 10.613629 9.797182 7.528488 6.552867 6.197494 31 C 14.299351 13.510933 11.215783 10.236604 9.862944 32 H 1.080589 3.137197 4.464567 4.892094 5.500275 33 H 3.150964 1.079889 2.879938 4.054625 4.431478 34 H 5.195459 5.483859 4.174847 2.766727 2.218490 35 H 7.452644 6.918509 6.345356 5.378025 3.813725 36 H 5.973169 4.902596 2.750846 2.174912 2.208852 37 H 9.268206 9.315229 7.001962 5.728535 5.882083 38 H 11.217594 11.003685 8.618677 7.404149 7.349959 39 H 13.432577 13.013955 10.621409 9.482139 9.287103 40 H 12.407871 11.373675 9.223783 8.393310 7.924252 41 H 9.942428 8.981327 6.797554 5.919197 5.502553 42 H 4.148715 2.668300 1.085132 2.174787 2.907815 43 H 3.892974 3.180756 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743036 4.083668 3.662318 2.647692 22 C 3.118496 4.179493 4.711671 4.634064 3.879968 23 C 4.785089 5.670673 6.420027 6.697603 6.157693 24 C 4.861917 5.630202 6.080697 6.236814 5.774335 25 C 6.107122 6.701629 6.966593 7.141360 6.828155 26 C 7.154751 7.721280 8.096199 8.395730 8.118029 27 C 8.359729 8.824988 9.067387 9.361478 9.174347 28 C 8.657899 9.038295 9.058810 9.245217 9.130347 29 C 7.822414 8.191499 8.070604 8.128150 8.011251 30 C 6.521037 6.991191 6.966802 7.000798 6.782275 31 C 10.017361 10.326060 10.263248 10.451475 10.405906 32 H 5.663521 6.312480 7.000445 6.629564 5.798399 33 H 5.513523 6.102873 5.985974 4.898886 3.914068 34 H 1.081343 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181819 1.088659 2.160210 3.324107 36 H 3.477832 4.397211 4.403808 3.725946 2.718603 37 H 5.620944 6.456370 7.292862 7.671606 7.171149 38 H 7.189793 7.816889 8.373307 8.753855 8.426053 39 H 9.206783 9.664214 9.977322 10.338757 10.161069 40 H 8.326531 8.617551 8.320021 8.282472 8.231958 41 H 5.995566 6.455157 6.287878 6.172278 5.937216 42 H 4.304683 5.236432 5.258280 4.251745 2.951545 43 H 4.680524 5.870303 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615456 2.219634 1.365237 0.000000 25 C 4.864293 3.588323 2.539039 1.474582 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975516 4.405987 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269107 2.794645 29 C 6.478542 5.512641 4.953625 3.762260 2.420059 30 C 5.120045 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331458 7.342474 9.050904 9.478808 10.911658 33 H 5.010646 6.458453 8.786976 8.609230 9.786003 34 H 2.952328 3.073056 4.321926 4.696868 6.031553 35 H 4.930403 5.374480 6.848277 6.425971 7.132670 36 H 1.084756 2.125580 4.475313 3.907887 4.939802 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.307000 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064266 4.650159 3.401998 40 H 6.932080 6.144224 5.894670 4.629253 3.402385 41 H 4.457906 3.726151 4.039143 2.673908 2.143538 42 H 2.759940 4.148496 6.475203 6.207037 7.351451 43 H 3.058117 4.073790 6.035801 6.087856 7.361720 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384276 0.000000 31 C 3.716904 2.452468 1.433681 2.452535 3.717610 32 H 11.926116 13.247651 13.643674 12.776297 11.401880 33 H 11.074101 12.194447 12.175025 11.023308 9.775561 34 H 6.936831 8.213809 8.682461 7.986651 6.666530 35 H 8.197642 9.056059 8.980380 8.024353 7.046532 36 H 6.270716 7.329773 7.304837 6.205637 4.916477 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381991 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631955 9.740308 9.747648 8.640820 7.374785 43 H 8.487855 9.693732 9.917525 8.980638 7.666734 31 32 33 34 35 31 C 0.000000 32 H 15.054342 0.000000 33 H 13.461816 4.166409 0.000000 34 H 10.072744 5.610049 6.085706 0.000000 35 H 10.099162 8.022425 6.978585 4.187793 0.000000 36 H 8.618908 6.900817 4.882185 3.961370 5.185147 37 H 6.628382 9.737053 9.759606 5.032179 7.665957 38 H 4.579107 11.772852 11.295702 6.812255 8.525429 39 H 2.673611 14.052483 13.176719 8.981259 9.940923 40 H 2.673770 13.255152 11.196334 8.609979 8.218308 41 H 4.593538 10.782904 8.885317 6.287665 6.417504 42 H 11.050188 5.198669 2.576495 4.789660 6.249064 43 H 11.272978 4.796779 3.545914 4.768876 7.314007 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634081 2.243046 0.000000 39 H 8.333351 4.693583 2.450806 0.000000 40 H 6.514236 6.336645 4.950920 4.297964 0.000000 41 H 4.097756 4.789958 4.289936 4.949507 2.475359 42 H 2.495238 7.476684 8.882312 10.717241 8.887316 43 H 3.194527 6.906382 8.551624 10.578313 9.394832 41 42 43 41 H 0.000000 42 H 6.536286 0.000000 43 H 7.010368 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202189 0.0637651 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4151532624 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1914. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2426 2010. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1914. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1934 34. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000925 0.000000162 -0.000000520 2 9 0.000000555 0.000001885 -0.000000513 3 9 0.000001268 -0.000000155 0.000000682 4 8 -0.000000529 0.000000030 -0.000000198 5 1 -0.000000333 0.000000092 -0.000000210 6 7 0.000000904 -0.000000269 0.000000544 7 7 -0.000000096 -0.000000158 0.000000083 8 7 0.000000526 -0.000000452 0.000000375 9 7 -0.000000328 -0.000000181 -0.000000157 10 7 -0.000000672 -0.000000510 0.000000076 11 6 0.000000441 0.000000205 0.000000023 12 6 0.000000870 -0.000000367 0.000000525 13 6 0.000000193 -0.000000629 0.000000475 14 6 0.000000079 -0.000000179 0.000000084 15 6 0.000000375 0.000000368 0.000000129 16 6 0.000000420 0.000000827 -0.000000130 17 6 0.000000843 0.000001498 -0.000000150 18 6 0.000001235 0.000001167 0.000000048 19 6 0.000001499 0.000000763 0.000000393 20 6 0.000001236 0.000000309 0.000000472 21 6 0.000000143 -0.000000318 0.000000249 22 6 -0.000000408 -0.000000125 -0.000000170 23 6 -0.000001151 -0.000000037 -0.000000510 24 6 -0.000000736 -0.000000140 -0.000000305 25 6 -0.000000716 -0.000000229 -0.000000242 26 6 -0.000001274 -0.000000131 -0.000000422 27 6 -0.000001066 -0.000000167 -0.000000454 28 6 -0.000000680 -0.000000368 -0.000000121 29 6 -0.000000330 -0.000000583 0.000000142 30 6 -0.000000185 -0.000000320 0.000000125 31 6 -0.000000589 -0.000000644 -0.000000436 32 1 0.000000180 0.000000343 -0.000000011 33 1 0.000001278 -0.000000689 0.000000829 34 1 -0.000000086 0.000001010 -0.000000448 35 1 0.000001522 0.000001596 0.000000080 36 1 0.000000412 -0.000000607 0.000000369 37 1 -0.000001551 0.000000147 -0.000000805 38 1 -0.000001527 0.000000015 -0.000000739 39 1 -0.000001471 -0.000000158 -0.000000668 40 1 0.000000122 -0.000000651 0.000000303 41 1 0.000000061 -0.000000479 0.000000237 42 1 0.000000656 -0.000000856 0.000000599 43 1 -0.000000168 -0.000001013 0.000000365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001885 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000077 Search for a local minimum. Step number 214 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= 2.41D-11 DEPred=-9.00D-12 R=-2.68D+00 Trust test=-2.68D+00 RLast= 2.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00268 0.00308 0.00428 0.00813 0.01031 Eigenvalues --- 0.01224 0.01536 0.01579 0.01695 0.01833 Eigenvalues --- 0.01876 0.01977 0.02049 0.02079 0.02116 Eigenvalues --- 0.02138 0.02170 0.02181 0.02195 0.02220 Eigenvalues --- 0.02228 0.02235 0.02288 0.02356 0.02448 Eigenvalues --- 0.02518 0.02571 0.02598 0.02658 0.02866 Eigenvalues --- 0.03655 0.03994 0.04478 0.05527 0.05656 Eigenvalues --- 0.05926 0.05988 0.06612 0.06732 0.07592 Eigenvalues --- 0.07793 0.08734 0.09194 0.10540 0.12677 Eigenvalues --- 0.13325 0.14750 0.15781 0.15896 0.15972 Eigenvalues --- 0.15999 0.16008 0.16023 0.16055 0.16134 Eigenvalues --- 0.16921 0.17851 0.20111 0.20946 0.21638 Eigenvalues --- 0.22027 0.22550 0.22913 0.23337 0.24014 Eigenvalues --- 0.24160 0.24367 0.24606 0.24683 0.24997 Eigenvalues --- 0.25274 0.25905 0.26350 0.27711 0.28602 Eigenvalues --- 0.29581 0.29836 0.31049 0.32001 0.32468 Eigenvalues --- 0.33173 0.33967 0.34509 0.35055 0.35165 Eigenvalues --- 0.35349 0.35392 0.35431 0.35480 0.35547 Eigenvalues --- 0.35616 0.35753 0.35890 0.36009 0.36060 Eigenvalues --- 0.36157 0.36266 0.36754 0.41024 0.42480 Eigenvalues --- 0.42758 0.44233 0.44610 0.46058 0.46790 Eigenvalues --- 0.46922 0.48184 0.48413 0.49392 0.50116 Eigenvalues --- 0.51326 0.51824 0.52475 0.52836 0.53944 Eigenvalues --- 0.55489 0.56749 0.57246 0.59526 0.60788 Eigenvalues --- 0.65020 0.67703 1.42866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-1.25765956D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67763992D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001943 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R4 2.55793 -0.00000 0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 -0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 -0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96314 -0.00000 0.00000 0.00000 0.00000 2.96315 R22 2.77290 -0.00000 0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 -0.00000 0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 -0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98652 0.00000 0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 -0.00000 0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 0.00000 0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 0.00000 0.00000 0.00000 0.00000 2.51989 R32 2.79168 -0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64456 0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 -0.00000 0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 -0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79617 -0.00000 0.00000 -0.00000 -0.00000 1.79617 A5 1.90787 -0.00000 0.00000 -0.00000 -0.00000 1.90787 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 0.00000 0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 -0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 -0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93104 0.00000 0.00000 -0.00000 -0.00000 1.93104 A16 1.88966 -0.00000 0.00000 -0.00000 -0.00000 1.88966 A17 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A18 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A19 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A20 1.90505 0.00000 0.00000 -0.00000 -0.00000 1.90505 A21 1.97115 -0.00000 0.00000 -0.00000 -0.00000 1.97114 A22 2.00502 0.00000 0.00000 -0.00000 -0.00000 2.00502 A23 2.00656 0.00000 0.00000 -0.00000 -0.00000 2.00656 A24 2.12703 0.00000 0.00000 0.00000 0.00000 2.12703 A25 2.10828 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2.10873 A44 2.18930 -0.00000 0.00000 -0.00000 -0.00000 2.18929 A45 2.02629 0.00000 0.00000 -0.00000 -0.00000 2.02629 A46 2.14644 0.00000 0.00000 0.00000 0.00000 2.14644 A47 1.92981 -0.00000 0.00000 -0.00000 -0.00000 1.92981 A48 1.94080 -0.00000 0.00000 0.00000 0.00000 1.94080 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19489 -0.00000 0.00000 -0.00000 -0.00000 2.19489 A51 2.09906 0.00000 0.00000 0.00000 0.00000 2.09906 A52 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A53 2.10020 0.00000 0.00000 -0.00000 -0.00000 2.10020 A54 2.24915 0.00000 0.00000 0.00000 0.00000 2.24915 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 A57 2.21202 -0.00000 0.00000 -0.00000 -0.00000 2.21202 A58 2.12018 -0.00000 0.00000 -0.00000 -0.00000 2.12018 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07434 -0.00000 0.00000 0.00000 0.00000 2.07434 A61 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A62 2.10157 0.00000 0.00000 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-0.00000 -0.21495 D60 -2.56675 -0.00000 0.00000 -0.00000 -0.00000 -2.56676 D61 2.31333 0.00000 0.00000 0.00000 0.00000 2.31334 D62 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03846 D63 3.13312 -0.00000 0.00000 -0.00000 -0.00000 3.13312 D64 -0.20402 -0.00000 0.00000 -0.00000 -0.00000 -0.20402 D65 -0.02306 -0.00000 0.00000 -0.00000 -0.00000 -0.02306 D66 2.92299 0.00000 0.00000 -0.00000 -0.00000 2.92299 D67 -2.84909 0.00000 0.00000 -0.00000 -0.00000 -2.84909 D68 0.46852 0.00000 0.00000 -0.00000 -0.00000 0.46852 D69 0.48412 -0.00000 0.00000 -0.00000 -0.00000 0.48412 D70 -2.48146 -0.00000 0.00000 -0.00000 -0.00000 -2.48146 D71 -0.25695 0.00000 0.00000 0.00000 0.00000 -0.25695 D72 2.69625 0.00000 0.00000 0.00000 0.00000 2.69625 D73 2.76717 -0.00000 0.00000 -0.00000 -0.00000 2.76717 D74 -0.24004 -0.00000 0.00000 0.00000 0.00000 -0.24004 D75 -0.09101 0.00000 0.00000 0.00000 0.00000 -0.09101 D76 3.02348 -0.00000 0.00000 -0.00000 -0.00000 3.02347 D77 1.24800 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D100 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D101 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D103 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D104 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D105 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.903744D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733269 5.276111 7.319215 2 9 0 -1.124131 7.878243 3.771813 3 9 0 3.834225 9.718506 3.961280 4 8 0 3.139186 5.677385 4.877629 5 1 0 3.376291 5.429705 3.957929 6 7 0 5.318368 7.406736 0.969489 7 7 0 4.494904 6.002105 2.518938 8 7 0 4.996975 7.113157 3.110074 9 7 0 2.017022 7.547529 8.471828 10 7 0 -0.448332 9.374279 15.437623 11 6 0 4.707971 6.228384 1.237035 12 6 0 5.478145 7.936535 2.169336 13 6 0 4.934104 7.260037 4.554922 14 6 0 3.530502 6.987245 5.059302 15 6 0 2.380841 8.044482 4.920570 16 6 0 1.044651 7.520196 4.566570 17 6 0 0.090933 8.347710 4.105451 18 6 0 0.283512 9.778233 4.193636 19 6 0 1.558969 10.217518 4.182516 20 6 0 2.589606 9.395830 4.384402 21 6 0 3.039701 7.615087 6.291400 22 6 0 2.290620 6.927854 7.363306 23 6 0 1.090236 5.482059 8.895670 24 6 0 1.333302 6.743647 9.357394 25 6 0 0.942632 7.293549 10.668644 26 6 0 0.246446 6.522518 11.606335 27 6 0 -0.113427 7.052225 12.832482 28 6 0 0.221011 8.374227 13.142798 29 6 0 0.916206 9.154751 12.215226 30 6 0 1.270951 8.614283 10.991187 31 6 0 -0.149429 8.927600 14.412440 32 1 0 4.413017 5.519307 0.476848 33 1 0 5.925056 8.892377 2.399111 34 1 0 0.837734 6.466629 4.694960 35 1 0 -0.579356 10.398467 4.430168 36 1 0 3.646769 8.420258 6.691232 37 1 0 0.580736 4.667186 9.387386 38 1 0 -0.020594 5.496321 11.382928 39 1 0 -0.652541 6.446830 13.551712 40 1 0 1.175236 10.179279 12.456012 41 1 0 1.809389 9.212504 10.267269 42 1 0 5.278836 8.256615 4.810860 43 1 0 5.595457 6.522499 5.016075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245940 0.000000 3 F 5.951858 5.292235 0.000000 4 O 2.845868 4.923665 4.201599 0.000000 5 H 3.744510 5.126771 4.313181 0.981536 0.000000 6 N 7.596809 7.041386 4.061745 4.797191 4.075669 7 N 5.585369 6.055010 4.040852 2.739861 1.910401 8 N 5.634127 6.204127 2.977312 2.938890 2.485857 9 N 2.562883 5.662716 5.325449 4.204159 5.167986 10 N 9.352161 11.780746 12.254193 11.749502 12.726775 11 C 6.837294 6.569669 4.512859 4.002326 3.132814 12 C 6.900957 6.794216 3.014790 4.231943 3.728412 13 C 4.671469 6.139841 2.757936 2.414676 2.476550 14 C 3.356371 4.910917 2.959339 1.379081 1.913827 15 C 3.719774 3.692168 2.415558 2.485976 2.958827 16 C 3.617619 2.337402 3.602869 2.807096 3.190164 17 C 4.739226 1.344653 3.988998 4.125378 4.396601 18 C 5.669228 2.401948 3.558809 5.043776 5.341398 19 C 5.855489 3.583281 2.339818 4.857270 5.126036 20 C 5.130158 4.058346 1.353598 3.791061 4.065821 21 C 2.869491 4.873917 3.238070 2.400695 3.214697 22 C 1.743800 5.046047 4.663071 2.909008 3.875529 23 C 1.714969 6.074458 7.058694 4.514533 5.441515 24 C 2.543188 6.206851 6.649996 4.946354 5.920681 25 C 3.989215 7.223549 7.696132 6.400991 7.377690 26 C 4.705695 8.068222 9.029582 7.372765 8.335963 27 C 6.079554 9.154209 10.069321 8.703411 9.673076 28 C 6.767523 9.480019 9.958045 9.170699 10.148292 29 C 6.299394 8.779731 8.772701 8.418672 9.386743 30 C 4.984025 7.641828 7.563681 7.035003 8.002544 31 C 8.197058 10.736580 11.212572 10.596769 11.574229 32 H 7.352427 6.861587 5.487216 4.584158 3.633284 33 H 7.406476 7.252849 2.737597 4.923444 4.573425 34 H 3.017620 2.587232 4.482404 2.439868 2.839489 35 H 6.319284 2.661153 4.490200 6.026307 6.368575 36 H 3.733832 5.619455 3.028733 3.327183 4.060481 37 H 2.444679 6.689703 8.095903 5.282431 6.154313 38 H 4.431511 8.051114 9.368422 7.234356 8.165408 39 H 6.775448 9.895341 11.082027 9.497839 10.454985 40 H 7.123141 9.273466 8.913080 9.030838 9.981008 41 H 4.918537 7.250982 6.642401 6.581310 7.521471 42 H 5.267475 6.497751 2.223918 3.351864 3.512633 43 H 4.666308 6.967000 3.798551 2.601278 2.690458 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197792 6.630621 6.149570 0.000000 10 N 15.698820 14.237259 13.665011 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830937 15.431812 12 C 1.321305 2.197955 1.339576 7.200841 14.602660 13 C 3.608948 2.433212 1.453655 4.892256 12.323710 14 C 4.483192 2.890332 2.442517 3.774900 11.368315 15 C 4.964557 3.795840 3.315030 3.604269 10.971827 16 C 5.587175 4.289714 4.231776 4.024586 11.128630 17 C 6.168125 5.235824 5.155982 4.838942 11.391347 18 C 6.431865 5.899117 5.522090 5.126795 11.275018 19 C 5.688332 5.399714 4.754690 5.073149 11.463758 20 C 4.802527 4.315957 3.553862 4.522292 11.463125 21 C 5.792967 4.353251 3.768779 2.409295 9.945579 22 C 7.090661 5.402201 5.044668 1.299105 8.870257 23 C 9.187264 7.247408 7.169116 2.303203 7.766191 24 C 9.310068 7.570342 7.251762 1.377653 6.860294 25 C 10.641122 8.983550 8.579174 2.458622 5.385850 26 C 11.817305 10.044949 9.752068 3.743089 4.826389 27 C 13.052228 11.344983 10.983858 4.878467 3.505832 28 C 13.232858 11.694422 11.182830 5.072183 2.591206 29 C 12.202507 10.805751 10.184527 4.219951 3.506280 30 C 10.875393 9.433788 8.845823 2.835799 4.827455 31 C 14.591873 13.098997 12.550744 6.472170 1.157526 32 H 2.150522 2.099984 3.132929 8.589190 16.196244 33 H 2.149191 3.226975 2.128950 7.345696 14.520851 34 H 5.902458 4.280858 4.497683 4.101682 11.203268 35 H 7.463906 6.980609 6.605405 5.586057 11.055776 36 H 6.046470 4.896409 4.044288 2.566760 9.704606 37 H 10.040482 8.017375 8.055470 3.346273 7.734409 38 H 11.857230 9.960716 9.809703 4.102906 5.626906 39 H 13.960140 12.182613 11.890704 5.843229 3.488312 40 H 12.521691 11.278937 10.552410 4.848550 3.489126 41 H 10.100615 8.806547 8.111313 2.457409 5.644116 42 H 3.934461 3.309119 2.068724 4.954283 12.123437 43 H 4.151326 2.778077 2.083242 5.079184 12.380174 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481928 2.538632 0.000000 14 C 4.070876 3.611976 1.516217 0.000000 15 C 4.720400 4.144181 2.695961 1.568029 0.000000 16 C 5.116102 5.057266 3.898162 2.589648 1.478376 17 C 5.834072 5.739309 4.984112 3.819860 2.449499 18 C 6.396777 5.871444 5.300929 4.368287 2.816579 19 C 5.874118 4.961423 4.502989 3.884631 2.437680 20 C 4.942277 3.921698 3.176061 2.672463 1.468742 21 C 5.500243 4.800078 2.594259 1.467357 1.580395 22 C 6.622993 6.176980 3.871095 2.617110 2.687370 23 C 8.502924 8.397725 6.064538 4.789384 4.902356 24 C 8.808752 8.382773 6.024630 4.833282 4.740771 25 C 10.211151 9.655183 7.301409 6.185112 5.972662 26 C 11.292214 10.882420 8.499441 7.339252 7.181327 27 C 12.584871 12.072712 9.697358 8.585148 8.354896 28 C 12.902893 12.175627 9.859324 8.844170 8.507563 29 C 11.977554 11.100237 8.855151 7.920850 7.522623 30 C 10.613628 9.797188 7.528491 6.552868 6.197493 31 C 14.299350 13.510936 11.215780 10.236604 9.862949 32 H 1.080589 3.137197 4.464568 4.892092 5.500265 33 H 3.150964 1.079889 2.879938 4.054632 4.431495 34 H 5.195454 5.483868 4.174848 2.766728 2.218490 35 H 7.452618 6.918510 6.345356 5.378026 3.813726 36 H 5.973167 4.902598 2.750847 2.174911 2.208851 37 H 9.268206 9.315230 7.001957 5.728534 5.882087 38 H 11.217593 11.003684 8.618666 7.404146 7.349972 39 H 13.432576 13.013955 10.621400 9.482137 9.287115 40 H 12.407870 11.373682 9.223789 8.393311 7.924249 41 H 9.942428 8.981335 6.797564 5.919199 5.502546 42 H 4.148714 2.668300 1.085132 2.174787 2.907820 43 H 3.892978 3.180752 1.092708 2.117049 3.557992 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378497 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638990 3.743039 4.083674 3.662321 2.647692 22 C 3.118500 4.179502 4.711683 4.634072 3.879970 23 C 4.785101 5.670694 6.420051 6.697619 6.157699 24 C 4.861927 5.630222 6.080721 6.236831 5.774342 25 C 6.107134 6.701653 6.966622 7.141380 6.828163 26 C 7.154773 7.721319 8.096244 8.395762 8.118044 27 C 8.359751 8.825027 9.067433 9.361511 9.174362 28 C 8.657911 9.038322 9.058843 9.245241 9.130357 29 C 7.822417 8.191511 8.070623 8.128164 8.011255 30 C 6.521038 6.991199 6.966816 7.000808 6.782277 31 C 10.017373 10.326087 10.263283 10.451500 10.405917 32 H 5.663504 6.312451 7.000413 6.629537 5.798382 33 H 5.513540 6.102889 5.985991 4.898903 3.914087 34 H 1.081342 2.108008 3.394880 3.853822 3.427203 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477832 4.397215 4.403815 3.725950 2.718603 37 H 5.620957 6.456393 7.292887 7.671623 7.171157 38 H 7.189823 7.816939 8.373361 8.753893 8.426072 39 H 9.206810 9.664261 9.977376 10.338795 10.161087 40 H 8.326528 8.617553 8.320029 8.282478 8.231958 41 H 5.995556 6.455150 6.287875 6.172274 5.937211 42 H 4.304686 5.236434 5.258284 4.251749 2.951549 43 H 4.680522 5.870299 6.284343 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615457 2.219634 1.365238 0.000000 25 C 4.864294 3.588323 2.539039 1.474583 0.000000 26 C 6.102828 4.727181 3.023613 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269106 2.794645 29 C 6.478543 5.512641 4.953625 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484442 1.398630 31 C 8.822955 7.722896 6.621425 5.702775 4.228324 32 H 6.331454 7.342471 9.050902 9.478805 10.911655 33 H 5.010654 6.458461 8.786982 8.609236 9.786010 34 H 2.952327 3.073057 4.321933 4.696873 6.031559 35 H 4.930411 5.374496 6.848307 6.426003 7.132709 36 H 1.084756 2.125581 4.475313 3.907886 4.939802 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852665 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932082 6.144225 5.894670 4.629254 3.402385 41 H 4.457908 3.726152 4.039144 2.673909 2.143539 42 H 2.759943 4.148497 6.475200 6.207035 7.351449 43 H 3.058119 4.073788 6.035792 6.087850 7.361714 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406282 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452467 1.433680 2.452534 3.717609 32 H 11.926115 13.247650 13.643671 12.776293 11.401876 33 H 11.074106 12.194452 12.175033 11.023318 9.775572 34 H 6.936847 8.213823 8.682468 7.986649 6.666526 35 H 8.197700 9.056119 8.980425 8.024379 7.046553 36 H 6.270714 7.329771 7.304837 6.205640 4.916480 37 H 2.911656 4.247230 5.289109 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631948 9.740302 9.747647 8.640824 7.374789 43 H 8.487841 9.693719 9.917520 8.980641 7.666739 31 32 33 34 35 31 C 0.000000 32 H 15.054338 0.000000 33 H 13.461823 4.166409 0.000000 34 H 10.072750 5.610039 6.085723 0.000000 35 H 10.099209 8.022389 6.978601 4.187792 0.000000 36 H 8.618908 6.900813 4.882191 3.961369 5.185156 37 H 6.628381 9.737052 9.759610 5.032188 7.665990 38 H 4.579107 11.772851 11.295704 6.812279 8.525498 39 H 2.673611 14.052482 13.176722 8.981279 9.940993 40 H 2.673770 13.255148 11.196347 8.609971 8.218321 41 H 4.593537 10.782899 8.885331 6.287652 6.417503 42 H 11.050187 5.198669 2.576495 4.789663 6.249069 43 H 11.272972 4.796784 3.545908 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634077 2.243045 0.000000 39 H 8.333347 4.693583 2.450806 0.000000 40 H 6.514240 6.336645 4.950920 4.297964 0.000000 41 H 4.097763 4.789959 4.289936 4.949507 2.475359 42 H 2.495240 7.476680 8.882301 10.717232 8.887324 43 H 3.194530 6.906372 8.551602 10.578294 9.394842 41 42 43 41 H 0.000000 42 H 6.536297 0.000000 43 H 7.010383 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202186 0.0637650 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4147876267 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000017 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2865. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3426 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1162 218. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001073 0.000000002 -0.000000487 2 9 0.000000545 0.000001892 -0.000000486 3 9 0.000001517 0.000000032 0.000000605 4 8 -0.000000418 0.000000110 -0.000000344 5 1 -0.000000337 -0.000000015 -0.000000154 6 7 0.000000892 0.000000046 0.000000480 7 7 0.000000217 -0.000000205 0.000000007 8 7 0.000000501 -0.000000263 0.000000372 9 7 -0.000000273 -0.000000326 -0.000000047 10 7 -0.000000531 -0.000000817 -0.000000588 11 6 0.000000249 -0.000000101 0.000000321 12 6 0.000000855 -0.000000471 0.000000518 13 6 0.000000151 -0.000000648 0.000000350 14 6 -0.000000370 -0.000000262 0.000000093 15 6 0.000000653 0.000000306 -0.000000026 16 6 0.000000298 0.000001043 -0.000000143 17 6 0.000000876 0.000001072 -0.000000116 18 6 0.000001445 0.000001474 0.000000170 19 6 0.000001531 0.000000795 0.000000392 20 6 0.000000741 0.000000154 0.000000454 21 6 0.000000268 -0.000000238 0.000000191 22 6 -0.000000284 -0.000000044 -0.000000063 23 6 -0.000001048 0.000000146 -0.000000681 24 6 -0.000000802 -0.000000067 -0.000000183 25 6 -0.000000693 -0.000000187 -0.000000226 26 6 -0.000001104 -0.000000052 -0.000000756 27 6 -0.000001260 -0.000000314 -0.000000444 28 6 -0.000000701 -0.000000552 -0.000000256 29 6 -0.000000059 -0.000000334 -0.000000009 30 6 -0.000000237 -0.000000710 -0.000000044 31 6 -0.000000871 -0.000000079 0.000000757 32 1 0.000000224 0.000000322 -0.000000056 33 1 0.000001202 -0.000000640 0.000000894 34 1 -0.000000069 0.000000953 -0.000000464 35 1 0.000001511 0.000001575 0.000000127 36 1 0.000000374 -0.000000566 0.000000441 37 1 -0.000001613 0.000000157 -0.000000802 38 1 -0.000001604 0.000000025 -0.000000760 39 1 -0.000001561 -0.000000112 -0.000000642 40 1 0.000000159 -0.000000666 0.000000385 41 1 0.000000141 -0.000000495 0.000000245 42 1 0.000000605 -0.000000850 0.000000628 43 1 -0.000000048 -0.000001086 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001892 RMS 0.000000669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000574 RMS 0.000000097 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= 1.46D-11 DEPred=-1.90D-11 R=-7.64D-01 Trust test=-7.64D-01 RLast= 6.31D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00268 0.00308 0.00428 0.00813 0.01031 Eigenvalues --- 0.01224 0.01536 0.01579 0.01695 0.01833 Eigenvalues --- 0.01876 0.01977 0.02049 0.02079 0.02116 Eigenvalues --- 0.02138 0.02170 0.02181 0.02195 0.02220 Eigenvalues --- 0.02228 0.02235 0.02288 0.02356 0.02448 Eigenvalues --- 0.02518 0.02571 0.02598 0.02658 0.02866 Eigenvalues --- 0.03655 0.03994 0.04478 0.05527 0.05656 Eigenvalues --- 0.05926 0.05988 0.06612 0.06732 0.07592 Eigenvalues --- 0.07793 0.08734 0.09194 0.10540 0.12677 Eigenvalues --- 0.13325 0.14750 0.15781 0.15896 0.15972 Eigenvalues --- 0.15999 0.16008 0.16023 0.16055 0.16134 Eigenvalues --- 0.16921 0.17851 0.20111 0.20946 0.21638 Eigenvalues --- 0.22027 0.22550 0.22913 0.23337 0.24014 Eigenvalues --- 0.24160 0.24367 0.24606 0.24683 0.24997 Eigenvalues --- 0.25274 0.25905 0.26350 0.27711 0.28602 Eigenvalues --- 0.29581 0.29836 0.31049 0.32001 0.32468 Eigenvalues --- 0.33173 0.33967 0.34509 0.35055 0.35165 Eigenvalues --- 0.35349 0.35392 0.35431 0.35480 0.35547 Eigenvalues --- 0.35616 0.35753 0.35890 0.36009 0.36060 Eigenvalues --- 0.36157 0.36266 0.36754 0.41024 0.42480 Eigenvalues --- 0.42758 0.44233 0.44610 0.46058 0.46790 Eigenvalues --- 0.46922 0.48184 0.48413 0.49392 0.50116 Eigenvalues --- 0.51326 0.51824 0.52475 0.52836 0.53944 Eigenvalues --- 0.55489 0.56749 0.57246 0.59526 0.60788 Eigenvalues --- 0.65020 0.67703 1.42866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-1.60387000D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67764004D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002997 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R4 2.55793 0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 -0.00000 0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 -0.00000 0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96315 -0.00000 0.00000 -0.00000 -0.00000 2.96314 R22 2.77290 -0.00000 0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 -0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 0.00000 0.00000 -0.00000 -0.00000 2.77552 R25 2.98651 0.00000 0.00000 0.00000 0.00000 2.98652 R26 2.54025 -0.00000 0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 -0.00000 0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 0.00000 0.00000 0.00000 0.00000 2.05727 R31 2.51989 -0.00000 0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 0.00000 0.00000 2.70926 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 -0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79617 -0.00000 0.00000 -0.00000 -0.00000 1.79617 A5 1.90787 0.00000 0.00000 0.00000 0.00000 1.90787 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99788 -0.00000 0.00000 0.00000 0.00000 1.99788 A10 2.15941 -0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 -0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88966 0.00000 0.00000 0.00000 0.00000 1.88966 A17 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A18 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A19 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A20 1.90505 0.00000 0.00000 -0.00000 -0.00000 1.90505 A21 1.97114 0.00000 0.00000 0.00000 0.00000 1.97115 A22 2.00502 -0.00000 0.00000 0.00000 0.00000 2.00502 A23 2.00656 0.00000 0.00000 0.00000 0.00000 2.00656 A24 2.12703 -0.00000 0.00000 -0.00000 -0.00000 2.12703 A25 2.10828 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.18930 A45 2.02629 -0.00000 0.00000 0.00000 0.00000 2.02629 A46 2.14644 -0.00000 0.00000 -0.00000 -0.00000 2.14644 A47 1.92981 0.00000 0.00000 0.00000 0.00000 1.92981 A48 1.94080 -0.00000 0.00000 0.00000 0.00000 1.94080 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19489 0.00000 0.00000 -0.00000 -0.00000 2.19489 A51 2.09906 -0.00000 0.00000 0.00000 0.00000 2.09906 A52 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A53 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A54 2.24915 -0.00000 0.00000 -0.00000 -0.00000 2.24915 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07772 -0.00000 0.00000 -0.00000 -0.00000 2.07772 A57 2.21202 0.00000 0.00000 0.00000 0.00000 2.21202 A58 2.12018 0.00000 0.00000 0.00000 0.00000 2.12018 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07434 0.00000 0.00000 0.00000 0.00000 2.07434 A61 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A62 2.10157 -0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 -0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A67 2.09400 -0.00000 0.00000 -0.00000 -0.00000 2.09400 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A71 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A72 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 0.00000 -0.00000 -0.00000 2.07645 A75 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A76 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A77 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00920 0.00000 0.00000 -0.00000 -0.00000 0.00920 D2 3.12517 0.00000 0.00000 0.00000 0.00000 3.12517 D3 -0.00783 -0.00000 0.00000 0.00000 0.00000 -0.00783 D4 3.14006 -0.00000 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1.18540 D23 2.25196 -0.00000 0.00000 -0.00003 -0.00003 2.25193 D24 0.09527 -0.00000 0.00000 -0.00003 -0.00003 0.09524 D25 -1.97483 -0.00000 0.00000 -0.00003 -0.00003 -1.97486 D26 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D27 -3.12538 -0.00000 0.00000 -0.00000 -0.00000 -3.12538 D28 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D29 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14061 D30 1.15003 -0.00000 0.00000 -0.00001 -0.00001 1.15002 D31 -1.34979 -0.00000 0.00000 -0.00001 -0.00001 -1.34980 D32 -2.65835 0.00000 0.00000 -0.00001 -0.00001 -2.65836 D33 -3.01849 -0.00000 0.00000 -0.00001 -0.00001 -3.01850 D34 0.76488 -0.00000 0.00000 -0.00001 -0.00001 0.76487 D35 -0.54368 -0.00000 0.00000 -0.00001 -0.00001 -0.54369 D36 -0.92345 -0.00000 0.00000 -0.00001 -0.00001 -0.92345 D37 2.85992 -0.00000 0.00000 -0.00001 -0.00001 2.85991 D38 1.55137 -0.00000 0.00000 -0.00001 -0.00001 1.55136 D39 -0.03814 0.00000 0.00000 0.00001 0.00001 -0.03813 D40 -2.56369 0.00000 0.00000 0.00000 0.00000 -2.56369 D41 2.45032 0.00000 0.00000 0.00001 0.00001 2.45033 D42 -0.07523 0.00000 0.00000 0.00000 0.00000 -0.07523 D43 0.10053 -0.00000 0.00000 -0.00001 -0.00001 0.10052 D44 2.67384 -0.00000 0.00000 -0.00000 -0.00000 2.67384 D45 -2.36174 -0.00000 0.00000 -0.00001 -0.00001 -2.36175 D46 0.21157 -0.00000 0.00000 -0.00000 -0.00000 0.21157 D47 -2.85263 -0.00000 0.00000 -0.00001 -0.00001 -2.85264 D48 0.30341 -0.00000 0.00000 -0.00001 -0.00001 0.30340 D49 -0.25728 -0.00000 0.00000 -0.00000 -0.00000 -0.25728 D50 2.89876 0.00000 0.00000 -0.00000 -0.00000 2.89875 D51 2.32186 -0.00000 0.00000 -0.00001 -0.00001 2.32185 D52 -0.80529 -0.00000 0.00000 -0.00001 -0.00001 -0.80530 D53 0.03046 0.00000 0.00000 0.00001 0.00001 0.03047 D54 3.04216 0.00000 0.00000 0.00001 0.00001 3.04217 D55 -2.52106 -0.00000 0.00000 0.00000 0.00000 -2.52106 D56 0.49064 0.00000 0.00000 0.00000 0.00000 0.49065 D57 1.19109 0.00000 0.00000 0.00001 0.00001 1.19110 D58 -2.08040 0.00000 0.00000 0.00001 0.00001 -2.08039 D59 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0.00001 0.00001 1.24802 D78 -1.92070 0.00000 0.00000 0.00001 0.00001 -1.92069 D79 -2.68763 -0.00000 0.00000 0.00001 0.00001 -2.68762 D80 0.42685 -0.00000 0.00000 0.00001 0.00001 0.42687 D81 0.00533 0.00000 0.00000 -0.00000 -0.00000 0.00533 D82 -3.13557 -0.00000 0.00000 -0.00000 -0.00000 -3.13557 D83 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13994 D84 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D85 3.14097 -0.00000 0.00000 -0.00004 -0.00004 3.14093 D86 -0.00064 -0.00000 0.00000 -0.00004 -0.00004 -0.00068 D87 -0.00135 -0.00000 0.00000 -0.00004 -0.00004 -0.00139 D88 3.14023 -0.00000 0.00000 -0.00004 -0.00004 3.14019 D89 -3.14152 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D90 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D91 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D92 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D93 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D94 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D95 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14150 D97 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D98 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D100 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00024 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D103 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D104 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.727574D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733297 5.276102 7.319220 2 9 0 -1.124141 7.878242 3.771863 3 9 0 3.834213 9.718513 3.961272 4 8 0 3.139194 5.677385 4.877620 5 1 0 3.376314 5.429699 3.957926 6 7 0 5.318343 7.406736 0.969475 7 7 0 4.494936 6.002087 2.518938 8 7 0 4.996977 7.113158 3.110064 9 7 0 2.017031 7.547526 8.471825 10 7 0 -0.448356 9.374290 15.437605 11 6 0 4.707986 6.228367 1.237032 12 6 0 5.478113 7.936547 2.169318 13 6 0 4.934107 7.260044 4.554911 14 6 0 3.530507 6.987245 5.059296 15 6 0 2.380846 8.044480 4.920574 16 6 0 1.044652 7.520194 4.566588 17 6 0 0.090925 8.347709 4.105489 18 6 0 0.283503 9.778232 4.193682 19 6 0 1.558959 10.217519 4.182546 20 6 0 2.589600 9.395832 4.384410 21 6 0 3.039715 7.615083 6.291399 22 6 0 2.290638 6.927848 7.363307 23 6 0 1.090257 5.482052 8.895672 24 6 0 1.333312 6.743643 9.357391 25 6 0 0.942633 7.293549 10.668637 26 6 0 0.246408 6.522532 11.606310 27 6 0 -0.113471 7.052243 12.832455 28 6 0 0.220999 8.374234 13.142785 29 6 0 0.916232 9.154743 12.215229 30 6 0 1.270983 8.614272 10.991193 31 6 0 -0.149447 8.927610 14.412425 32 1 0 4.413049 5.519276 0.476850 33 1 0 5.924995 8.892405 2.399085 34 1 0 0.837741 6.466625 4.694970 35 1 0 -0.579361 10.398462 4.430233 36 1 0 3.646786 8.420252 6.691230 37 1 0 0.580762 4.667177 9.387390 38 1 0 -0.020660 5.496346 11.382892 39 1 0 -0.652614 6.446859 13.551672 40 1 0 1.175286 10.179263 12.456025 41 1 0 1.809450 9.212482 10.267287 42 1 0 5.278833 8.256625 4.810845 43 1 0 5.595466 6.522511 5.016064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245934 0.000000 3 F 5.951864 5.292235 0.000000 4 O 2.845872 4.923668 4.201603 0.000000 5 H 3.744516 5.126801 4.313191 0.981536 0.000000 6 N 7.596803 7.041399 4.061748 4.797181 4.075658 7 N 5.585375 6.055065 4.040879 2.739863 1.910400 8 N 5.634127 6.204145 2.977323 2.938887 2.485851 9 N 2.562883 5.662683 5.325451 4.204162 5.167991 10 N 9.352162 11.780678 12.254188 11.749506 12.726780 11 C 6.837295 6.569716 4.512879 4.002321 3.132808 12 C 6.900950 6.794212 3.014781 4.231933 3.728400 13 C 4.671469 6.139846 2.757942 2.414677 2.476545 14 C 3.356372 4.910918 2.959345 1.379081 1.913829 15 C 3.719777 3.692168 2.415559 2.485976 2.958840 16 C 3.617619 2.337403 3.602869 2.807097 3.190186 17 C 4.739222 1.344653 3.988998 4.125380 4.396628 18 C 5.669221 2.401949 3.558809 5.043777 5.341423 19 C 5.855486 3.583281 2.339818 4.857271 5.126056 20 C 5.130160 4.058346 1.353599 3.791062 4.065835 21 C 2.869491 4.873912 3.238077 2.400696 3.214701 22 C 1.743800 5.046031 4.663076 2.909010 3.875534 23 C 1.714968 6.074431 7.058697 4.514536 5.441520 24 C 2.543188 6.206812 6.649997 4.946358 5.920687 25 C 3.989215 7.223497 7.696131 6.400995 7.377695 26 C 4.705695 8.068142 9.029577 7.372771 8.335969 27 C 6.079555 9.154128 10.069315 8.703416 9.673082 28 C 6.767523 9.479957 9.958041 9.170703 10.148297 29 C 6.299394 8.779693 8.772700 8.418675 9.386747 30 C 4.984025 7.641799 7.563683 7.035005 8.002548 31 C 8.197060 10.736515 11.212568 10.596774 11.574235 32 H 7.352430 6.861654 5.487243 4.584155 3.633281 33 H 7.406464 7.252818 2.737563 4.923431 4.573412 34 H 3.017623 2.587233 4.482403 2.439866 2.839507 35 H 6.319273 2.661155 4.490200 6.026308 6.368599 36 H 3.733831 5.619451 3.028743 3.327183 4.060482 37 H 2.444679 6.689677 8.095907 5.282435 6.154319 38 H 4.431512 8.051016 9.368415 7.234363 8.165415 39 H 6.775449 9.895245 11.082018 9.497846 10.454992 40 H 7.123141 9.273443 8.913082 9.030839 9.981011 41 H 4.918535 7.250978 6.642406 6.581310 7.521473 42 H 5.267475 6.497749 2.223920 3.351864 3.512629 43 H 4.666307 6.967006 3.798556 2.601284 2.690452 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197788 6.630630 6.149572 0.000000 10 N 15.698817 14.237270 13.665015 7.611655 0.000000 11 C 1.353764 1.319043 2.091559 7.830942 15.431817 12 C 1.321305 2.197955 1.339576 7.200835 14.602657 13 C 3.608948 2.433211 1.453655 4.892258 12.323716 14 C 4.483187 2.890342 2.442518 3.774901 11.368317 15 C 4.964553 3.795866 3.315034 3.604262 10.971815 16 C 5.587175 4.289752 4.231786 4.024568 11.128601 17 C 6.168136 5.235875 5.155999 4.838912 11.391293 18 C 6.431882 5.899169 5.522108 5.126761 11.274955 19 C 5.688347 5.399760 4.754707 5.073126 11.463713 20 C 4.802532 4.315992 3.553874 4.522281 11.463105 21 C 5.792963 4.353261 3.768779 2.409295 9.945579 22 C 7.090657 5.402210 5.044669 1.299105 8.870257 23 C 9.187259 7.247414 7.169117 2.303202 7.766192 24 C 9.310064 7.570351 7.251764 1.377653 6.860295 25 C 10.641118 8.983559 8.579177 2.458621 5.385851 26 C 11.817301 10.044958 9.752074 3.743089 4.826390 27 C 13.052224 11.344993 10.983864 4.878467 3.505832 28 C 13.232854 11.694432 11.182834 5.072183 2.591206 29 C 12.202503 10.805759 10.184527 4.219951 3.506281 30 C 10.875389 9.433795 8.845822 2.835798 4.827456 31 C 14.591870 13.099008 12.550748 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589197 16.196251 33 H 2.149191 3.226975 2.128950 7.345682 14.520841 34 H 5.902450 4.280886 4.497685 4.101671 11.203248 35 H 7.463926 6.980663 6.605423 5.586014 11.055692 36 H 6.046470 4.896417 4.044288 2.566762 9.704610 37 H 10.040476 8.017380 8.055471 3.346272 7.734410 38 H 11.857226 9.960726 9.809712 4.102906 5.626906 39 H 13.960136 12.182624 11.890712 5.843229 3.488311 40 H 12.521688 11.278944 10.552408 4.848549 3.489128 41 H 10.100611 8.806553 8.111309 2.457408 5.644117 42 H 3.934462 3.309119 2.068723 4.954286 12.123444 43 H 4.151329 2.778065 2.083241 5.079187 12.380184 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481926 2.538633 0.000000 14 C 4.070879 3.611969 1.516218 0.000000 15 C 4.720416 4.144168 2.695959 1.568028 0.000000 16 C 5.116129 5.057255 3.898163 2.589647 1.478376 17 C 5.834115 5.739303 4.984115 3.819860 2.449499 18 C 6.396825 5.871441 5.300932 4.368287 2.816578 19 C 5.874160 4.961420 4.502992 3.884631 2.437679 20 C 4.942305 3.921690 3.176062 2.672465 1.468741 21 C 5.500249 4.800071 2.594256 1.467357 1.580396 22 C 6.622997 6.176973 3.871094 2.617111 2.687368 23 C 8.502924 8.397718 6.064540 4.789385 4.902353 24 C 8.808755 8.382768 6.024633 4.833284 4.740764 25 C 10.211154 9.655178 7.301413 6.185113 5.972653 26 C 11.292216 10.882417 8.499451 7.339255 7.181310 27 C 12.584874 12.072709 9.697368 8.585150 8.354879 28 C 12.902897 12.175623 9.859329 8.844172 8.507551 29 C 11.977558 11.100230 8.855150 7.920850 7.522617 30 C 10.613632 9.797180 7.528488 6.552868 6.197489 31 C 14.299354 13.510933 11.215786 10.236606 9.862937 32 H 1.080589 3.137197 4.464567 4.892097 5.500289 33 H 3.150964 1.079889 2.879939 4.054618 4.431464 34 H 5.195469 5.483853 4.174847 2.766725 2.218489 35 H 7.452669 6.918509 6.345357 5.378024 3.813724 36 H 5.973172 4.902593 2.750843 2.174911 2.208853 37 H 9.268206 9.315224 7.001959 5.728535 5.882085 38 H 11.217595 11.003683 8.618682 7.404150 7.349951 39 H 13.432578 13.013954 10.621414 9.482140 9.287095 40 H 12.407875 11.373674 9.223783 8.393310 7.924247 41 H 9.942432 8.981325 6.797553 5.919197 5.502550 42 H 4.148715 2.668301 1.085132 2.174787 2.907813 43 H 3.892971 3.180760 1.092709 2.117051 3.557990 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411875 1.446119 0.000000 19 C 2.772645 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638988 3.743034 4.083667 3.662318 2.647693 22 C 3.118492 4.179487 4.711666 4.634061 3.879967 23 C 4.785089 5.670671 6.420026 6.697603 6.157694 24 C 4.861908 5.630189 6.080684 6.236806 5.774331 25 C 6.107109 6.701610 6.966574 7.141347 6.828148 26 C 7.154734 7.721254 8.096173 8.395713 8.118020 27 C 8.359712 8.824962 9.067360 9.361459 9.174337 28 C 8.657884 9.038271 9.058784 9.245200 9.130338 29 C 7.822401 8.191479 8.070583 8.128136 8.011243 30 C 6.521027 6.991174 6.966784 7.000786 6.782269 31 C 10.017345 10.326035 10.263221 10.451456 10.405897 32 H 5.663543 6.312511 7.000477 6.629592 5.798419 33 H 5.513509 6.102858 5.985958 4.898870 3.914053 34 H 1.081342 2.108008 3.394880 3.853821 3.427201 35 H 3.307634 2.181819 1.088659 2.160210 3.324107 36 H 3.477831 4.397211 4.403808 3.725947 2.718606 37 H 5.620946 6.456372 7.292864 7.671608 7.171152 38 H 7.189775 7.816861 8.373280 8.753837 8.426043 39 H 9.206764 9.664185 9.977292 10.338736 10.161058 40 H 8.326520 8.617534 8.320001 8.282459 8.231951 41 H 5.995559 6.455146 6.287866 6.172270 5.937212 42 H 4.304682 5.236431 5.258279 4.251744 2.951544 43 H 4.680525 5.870304 6.284344 5.535452 4.205971 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365237 0.000000 25 C 4.864293 3.588323 2.539039 1.474582 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975516 4.405987 3.776835 2.419854 28 C 7.447346 6.306965 5.211362 4.269107 2.794645 29 C 6.478541 5.512641 4.953626 3.762260 2.420059 30 C 5.120045 4.128593 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621427 5.702776 4.228326 32 H 6.331463 7.342478 9.050905 9.478811 10.911661 33 H 5.010639 6.458447 8.786970 8.609225 9.785998 34 H 2.952326 3.073053 4.321926 4.696860 6.031542 35 H 4.930401 5.374475 6.848274 6.425955 7.132645 36 H 1.084756 2.125581 4.475313 3.907888 4.939804 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.307000 4.852666 2.724079 2.737087 2.160564 39 H 8.228585 6.869495 5.064266 4.650159 3.401998 40 H 6.932080 6.144224 5.894670 4.629253 3.402385 41 H 4.457906 3.726150 4.039143 2.673908 2.143538 42 H 2.759940 4.148496 6.475202 6.207039 7.351454 43 H 3.058113 4.073787 6.035796 6.087855 7.361721 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398512 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384277 0.000000 31 C 3.716904 2.452468 1.433681 2.452535 3.717610 32 H 11.926118 13.247654 13.643678 12.776302 11.401885 33 H 11.074098 12.194444 12.175022 11.023303 9.775557 34 H 6.936816 8.213794 8.682449 7.986641 6.666522 35 H 8.197610 9.056024 8.980347 8.024325 7.046510 36 H 6.270719 7.329776 7.304840 6.205640 4.916479 37 H 2.911656 4.247231 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381991 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145714 41 H 3.387021 3.865792 3.390328 2.143747 1.082517 42 H 8.631960 9.740314 9.747653 8.640823 7.374787 43 H 8.487860 9.693738 9.917528 8.980638 7.666733 31 32 33 34 35 31 C 0.000000 32 H 15.054346 0.000000 33 H 13.461813 4.166409 0.000000 34 H 10.072731 5.610065 6.085692 0.000000 35 H 10.099127 8.022459 6.978569 4.187793 0.000000 36 H 8.618912 6.900821 4.882179 3.961369 5.185146 37 H 6.628383 9.737054 9.759600 5.032182 7.665959 38 H 4.579108 11.772852 11.295699 6.812239 8.525395 39 H 2.673612 14.052484 13.176716 8.981243 9.940885 40 H 2.673770 13.255158 11.196329 8.609970 8.218283 41 H 4.593538 10.782910 8.885311 6.287659 6.417489 42 H 11.050194 5.198670 2.576495 4.789658 6.249062 43 H 11.272982 4.796775 3.545922 4.768875 7.314007 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634085 2.243046 0.000000 39 H 8.333354 4.693584 2.450806 0.000000 40 H 6.514238 6.336645 4.950920 4.297965 0.000000 41 H 4.097757 4.789957 4.289936 4.949507 2.475360 42 H 2.495236 7.476683 8.882318 10.717247 8.887318 43 H 3.194520 6.906375 8.551631 10.578320 9.394831 41 42 43 41 H 0.000000 42 H 6.536287 0.000000 43 H 7.010364 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202188 0.0637652 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4150567666 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000026 -0.000019 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1909. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1211 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1909. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3308 1211. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000941 0.000000197 -0.000000548 2 9 0.000000625 0.000001939 -0.000000465 3 9 0.000001185 -0.000000210 0.000000710 4 8 -0.000000474 -0.000000154 -0.000000129 5 1 -0.000000427 0.000000150 -0.000000261 6 7 0.000000861 -0.000000260 0.000000595 7 7 -0.000000093 -0.000000108 0.000000103 8 7 0.000000380 -0.000000484 0.000000387 9 7 -0.000000211 -0.000000184 -0.000000040 10 7 -0.000000756 -0.000000353 0.000000407 11 6 0.000000496 0.000000238 -0.000000036 12 6 0.000000921 -0.000000392 0.000000489 13 6 0.000000367 -0.000000664 0.000000436 14 6 0.000000333 -0.000000139 0.000000128 15 6 0.000000317 0.000000316 0.000000256 16 6 0.000000402 0.000000787 -0.000000229 17 6 0.000000736 0.000001467 -0.000000227 18 6 0.000001171 0.000001183 0.000000081 19 6 0.000001547 0.000000780 0.000000403 20 6 0.000001430 0.000000393 0.000000396 21 6 -0.000000014 -0.000000232 0.000000159 22 6 -0.000000382 -0.000000196 -0.000000147 23 6 -0.000001279 -0.000000029 -0.000000493 24 6 -0.000000663 -0.000000191 -0.000000412 25 6 -0.000000756 -0.000000258 -0.000000260 26 6 -0.000001242 -0.000000180 -0.000000279 27 6 -0.000001105 -0.000000093 -0.000000485 28 6 -0.000000645 -0.000000306 -0.000000142 29 6 -0.000000353 -0.000000675 0.000000231 30 6 -0.000000258 -0.000000166 0.000000158 31 6 -0.000000474 -0.000000893 -0.000000924 32 1 0.000000176 0.000000313 -0.000000006 33 1 0.000001266 -0.000000691 0.000000834 34 1 -0.000000121 0.000000983 -0.000000411 35 1 0.000001513 0.000001584 0.000000078 36 1 0.000000358 -0.000000542 0.000000360 37 1 -0.000001545 0.000000171 -0.000000818 38 1 -0.000001526 0.000000028 -0.000000745 39 1 -0.000001486 -0.000000143 -0.000000692 40 1 0.000000148 -0.000000673 0.000000303 41 1 0.000000105 -0.000000507 0.000000259 42 1 0.000000608 -0.000000833 0.000000626 43 1 -0.000000196 -0.000000975 0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001939 RMS 0.000000663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000543 RMS 0.000000076 Search for a local minimum. Step number 216 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= -3.96D-11 DEPred=-3.73D-11 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00268 0.00308 0.00428 0.00813 0.01031 Eigenvalues --- 0.01224 0.01536 0.01579 0.01695 0.01833 Eigenvalues --- 0.01876 0.01977 0.02049 0.02079 0.02116 Eigenvalues --- 0.02138 0.02170 0.02181 0.02195 0.02220 Eigenvalues --- 0.02228 0.02235 0.02288 0.02356 0.02448 Eigenvalues --- 0.02518 0.02571 0.02598 0.02658 0.02866 Eigenvalues --- 0.03655 0.03994 0.04478 0.05527 0.05656 Eigenvalues --- 0.05926 0.05988 0.06612 0.06732 0.07592 Eigenvalues --- 0.07793 0.08734 0.09194 0.10540 0.12677 Eigenvalues --- 0.13325 0.14750 0.15781 0.15896 0.15972 Eigenvalues --- 0.15999 0.16008 0.16023 0.16055 0.16134 Eigenvalues --- 0.16921 0.17851 0.20111 0.20946 0.21638 Eigenvalues --- 0.22027 0.22550 0.22913 0.23337 0.24014 Eigenvalues --- 0.24160 0.24367 0.24606 0.24683 0.24997 Eigenvalues --- 0.25274 0.25905 0.26350 0.27711 0.28602 Eigenvalues --- 0.29581 0.29836 0.31049 0.32001 0.32468 Eigenvalues --- 0.33173 0.33967 0.34509 0.35055 0.35165 Eigenvalues --- 0.35349 0.35392 0.35431 0.35480 0.35547 Eigenvalues --- 0.35616 0.35753 0.35890 0.36009 0.36060 Eigenvalues --- 0.36157 0.36266 0.36754 0.41024 0.42480 Eigenvalues --- 0.42758 0.44233 0.44610 0.46058 0.46790 Eigenvalues --- 0.46922 0.48184 0.48413 0.49392 0.50116 Eigenvalues --- 0.51326 0.51824 0.52475 0.52836 0.53944 Eigenvalues --- 0.55489 0.56749 0.57246 0.59526 0.60788 Eigenvalues --- 0.65020 0.67703 1.42866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-7.56087255D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67763979D-03 Quartic linear search produced a step of -0.19779. Iteration 1 RMS(Cart)= 0.00000640 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 -0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 -0.00000 -0.00000 0.00000 0.00000 2.54103 R4 2.55793 -0.00000 -0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 0.00000 -0.00000 0.00000 2.49691 R9 2.56053 0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 0.00000 -0.00000 0.00000 0.00000 2.53143 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 0.00000 -0.00000 0.00000 -0.00000 2.86524 R19 2.05060 0.00000 -0.00000 0.00000 0.00000 2.05060 R20 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96314 0.00000 0.00000 -0.00000 0.00000 2.96314 R22 2.77290 0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 0.00000 -0.00000 0.00000 0.00000 2.79373 R24 2.77552 -0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98652 -0.00000 -0.00000 -0.00000 -0.00000 2.98652 R26 2.54025 0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 -0.00000 -0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 0.00000 0.00000 -0.00000 0.00000 2.54930 R30 2.05727 0.00000 -0.00000 0.00000 -0.00000 2.05727 R31 2.51989 0.00000 0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64456 0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 -0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 -0.00000 -0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 -0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 -0.00000 -0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 -0.00000 -0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79617 -0.00000 0.00000 -0.00000 0.00000 1.79617 A5 1.90787 -0.00000 -0.00000 -0.00000 -0.00000 1.90787 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 -0.00000 -0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 -0.00000 -0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 0.00000 -0.00000 0.00000 0.00000 1.99788 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 0.00000 -0.00000 0.00000 0.00000 1.92604 A13 2.21201 -0.00000 -0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93104 -0.00000 -0.00000 0.00000 0.00000 1.93104 A16 1.88966 -0.00000 -0.00000 -0.00000 -0.00000 1.88966 A17 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A18 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A19 1.87388 -0.00000 -0.00000 -0.00000 -0.00000 1.87388 A20 1.90505 0.00000 0.00000 -0.00000 0.00000 1.90505 A21 1.97115 -0.00000 -0.00000 -0.00000 -0.00000 1.97115 A22 2.00502 0.00000 -0.00000 -0.00000 -0.00000 2.00502 A23 2.00656 -0.00000 -0.00000 -0.00000 -0.00000 2.00656 A24 2.12703 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00010 D95 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D96 -3.14150 -0.00000 -0.00000 0.00000 -0.00000 -3.14150 D97 -0.00022 0.00000 -0.00000 0.00000 0.00000 -0.00022 D98 3.14149 0.00000 -0.00000 0.00000 0.00000 3.14149 D99 3.14123 -0.00000 -0.00000 0.00000 -0.00000 3.14123 D100 -0.00024 -0.00000 -0.00000 0.00000 -0.00000 -0.00024 D101 0.00012 -0.00000 -0.00000 0.00000 -0.00000 0.00012 D102 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D103 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D104 0.00020 -0.00000 -0.00000 0.00000 0.00000 0.00020 D105 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 0.00000 -0.00000 0.00000 0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 0.00000 -0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-6.708438D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733298 5.276104 7.319221 2 9 0 -1.124141 7.878247 3.771852 3 9 0 3.834215 9.718512 3.961268 4 8 0 3.139190 5.677388 4.877622 5 1 0 3.376310 5.429701 3.957927 6 7 0 5.318349 7.406730 0.969478 7 7 0 4.494933 6.002086 2.518941 8 7 0 4.996977 7.113155 3.110066 9 7 0 2.017025 7.547529 8.471824 10 7 0 -0.448350 9.374283 15.437611 11 6 0 4.707986 6.228364 1.237035 12 6 0 5.478118 7.936542 2.169320 13 6 0 4.934106 7.260044 4.554914 14 6 0 3.530504 6.987247 5.059297 15 6 0 2.380843 8.044483 4.920572 16 6 0 1.044650 7.520198 4.566583 17 6 0 0.090926 8.347713 4.105480 18 6 0 0.283505 9.778236 4.193671 19 6 0 1.558961 10.217521 4.182538 20 6 0 2.589601 9.395833 4.384406 21 6 0 3.039710 7.615087 6.291398 22 6 0 2.290633 6.927852 7.363306 23 6 0 1.090259 5.482052 8.895674 24 6 0 1.333310 6.743645 9.357391 25 6 0 0.942632 7.293550 10.668638 26 6 0 0.246414 6.522529 11.606314 27 6 0 -0.113463 7.052238 12.832460 28 6 0 0.221001 8.374230 13.142788 29 6 0 0.916227 9.154743 12.215230 30 6 0 1.270977 8.614274 10.991193 31 6 0 -0.149443 8.927604 14.412429 32 1 0 4.413047 5.519274 0.476853 33 1 0 5.925004 8.892397 2.399087 34 1 0 0.837738 6.466629 4.694967 35 1 0 -0.579360 10.398468 4.430220 36 1 0 3.646781 8.420256 6.691229 37 1 0 0.580769 4.667175 9.387393 38 1 0 -0.020649 5.496341 11.382897 39 1 0 -0.652601 6.446851 13.551679 40 1 0 1.175276 10.179264 12.456026 41 1 0 1.809438 9.212487 10.267285 42 1 0 5.278833 8.256624 4.810846 43 1 0 5.595462 6.522510 5.016069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245944 0.000000 3 F 5.951864 5.292234 0.000000 4 O 2.845869 4.923667 4.201600 0.000000 5 H 3.744513 5.126799 4.313187 0.981536 0.000000 6 N 7.596802 7.041399 4.061748 4.797181 4.075658 7 N 5.585371 6.055060 4.040875 2.739862 1.910399 8 N 5.634123 6.204145 2.977321 2.938887 2.485849 9 N 2.562883 5.662687 5.325453 4.204161 5.167989 10 N 9.352161 11.780693 12.254195 11.749504 12.726778 11 C 6.837292 6.569713 4.512877 4.002321 3.132807 12 C 6.900948 6.794213 3.014782 4.231933 3.728399 13 C 4.671465 6.139846 2.757941 2.414677 2.476545 14 C 3.356370 4.910918 2.959343 1.379081 1.913829 15 C 3.719779 3.692169 2.415559 2.485976 2.958839 16 C 3.617625 2.337403 3.602868 2.807097 3.190185 17 C 4.739230 1.344653 3.988997 4.125380 4.396626 18 C 5.669229 2.401948 3.558809 5.043777 5.341421 19 C 5.855491 3.583281 2.339818 4.857270 5.126054 20 C 5.130163 4.058346 1.353599 3.791062 4.065833 21 C 2.869491 4.873913 3.238077 2.400695 3.214700 22 C 1.743800 5.046035 4.663077 2.909009 3.875533 23 C 1.714968 6.074444 7.058700 4.514534 5.441517 24 C 2.543188 6.206821 6.650000 4.946356 5.920685 25 C 3.989215 7.223509 7.696136 6.400994 7.377694 26 C 4.705695 8.068159 9.029582 7.372768 8.335967 27 C 6.079554 9.154145 10.069321 8.703414 9.673080 28 C 6.767523 9.479971 9.958048 9.170701 10.148295 29 C 6.299394 8.779703 8.772707 8.418674 9.386746 30 C 4.984025 7.641807 7.563688 7.035004 8.002548 31 C 8.197059 10.736529 11.212574 10.596771 11.574233 32 H 7.352427 6.861649 5.487239 4.584155 3.633280 33 H 7.406463 7.252823 2.737567 4.923432 4.573411 34 H 3.017629 2.587233 4.482402 2.439866 2.839507 35 H 6.319282 2.661155 4.490200 6.026308 6.368597 36 H 3.733830 5.619451 3.028743 3.327183 4.060482 37 H 2.444679 6.689694 8.095909 5.282432 6.154316 38 H 4.431512 8.051035 9.368419 7.234360 8.165412 39 H 6.775448 9.895264 11.082024 9.497843 10.454989 40 H 7.123141 9.273449 8.913089 9.030839 9.981011 41 H 4.918536 7.250981 6.642412 6.581310 7.521473 42 H 5.267473 6.497750 2.223920 3.351864 3.512629 43 H 4.666300 6.967005 3.798555 2.601283 2.690452 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197789 6.630629 6.149572 0.000000 10 N 15.698820 14.237268 13.665015 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830941 15.431817 12 C 1.321305 2.197955 1.339576 7.200836 14.602659 13 C 3.608948 2.433211 1.453655 4.892258 12.323714 14 C 4.483187 2.890341 2.442518 3.774901 11.368317 15 C 4.964556 3.795865 3.315035 3.604263 10.971818 16 C 5.587176 4.289750 4.231786 4.024570 11.128608 17 C 6.168137 5.235872 5.155999 4.838916 11.391306 18 C 6.431883 5.899166 5.522108 5.126766 11.274971 19 C 5.688347 5.399757 4.754707 5.073130 11.463726 20 C 4.802533 4.315990 3.553874 4.522284 11.463112 21 C 5.792965 4.353261 3.768780 2.409295 9.945579 22 C 7.090657 5.402208 5.044669 1.299105 8.870257 23 C 9.187258 7.247411 7.169114 2.303202 7.766191 24 C 9.310064 7.570348 7.251763 1.377653 6.860294 25 C 10.641119 8.983557 8.579176 2.458622 5.385850 26 C 11.817301 10.044955 9.752072 3.743089 4.826389 27 C 13.052225 11.344990 10.983863 4.878467 3.505832 28 C 13.232856 11.694430 11.182833 5.072183 2.591206 29 C 12.202507 10.805759 10.184528 4.219951 3.506280 30 C 10.875392 9.433795 8.845824 2.835799 4.827455 31 C 14.591872 13.099006 12.550748 6.472170 1.157525 32 H 2.150521 2.099984 3.132929 8.589196 16.196251 33 H 2.149191 3.226975 2.128950 7.345686 14.520845 34 H 5.902451 4.280884 4.497686 4.101672 11.203253 35 H 7.463926 6.980659 6.605423 5.586021 11.055712 36 H 6.046471 4.896417 4.044289 2.566763 9.704610 37 H 10.040474 8.017376 8.055467 3.346273 7.734409 38 H 11.857225 9.960722 9.809709 4.102906 5.626906 39 H 13.960136 12.182620 11.890710 5.843229 3.488311 40 H 12.521692 11.278945 10.552411 4.848550 3.489127 41 H 10.100615 8.806554 8.111312 2.457409 5.644116 42 H 3.934462 3.309120 2.068724 4.954287 12.123445 43 H 4.151329 2.778067 2.083241 5.079185 12.380178 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070879 3.611969 1.516218 0.000000 15 C 4.720417 4.144171 2.695960 1.568028 0.000000 16 C 5.116127 5.057257 3.898164 2.589648 1.478376 17 C 5.834113 5.739305 4.984115 3.819861 2.449499 18 C 6.396822 5.871443 5.300932 4.368287 2.816579 19 C 5.874157 4.961421 4.502992 3.884631 2.437679 20 C 4.942304 3.921692 3.176062 2.672464 1.468741 21 C 5.500249 4.800072 2.594256 1.467357 1.580396 22 C 6.622996 6.176974 3.871093 2.617111 2.687369 23 C 8.502922 8.397717 6.064537 4.789384 4.902356 24 C 8.808754 8.382768 6.024631 4.833283 4.740767 25 C 10.211154 9.655179 7.301411 6.185113 5.972656 26 C 11.292215 10.882417 8.499448 7.339254 7.181314 27 C 12.584873 12.072710 9.697366 8.585149 8.354883 28 C 12.902897 12.175625 9.859328 8.844171 8.507555 29 C 11.977559 11.100233 8.855150 7.920851 7.522620 30 C 10.613633 9.797183 7.528489 6.552868 6.197492 31 C 14.299354 13.510935 11.215785 10.236605 9.862940 32 H 1.080589 3.137197 4.464567 4.892097 5.500289 33 H 3.150964 1.079889 2.879939 4.054620 4.431469 34 H 5.195468 5.483855 4.174847 2.766726 2.218490 35 H 7.452666 6.918510 6.345357 5.378025 3.813724 36 H 5.973172 4.902595 2.750844 2.174911 2.208852 37 H 9.268203 9.315222 7.001954 5.728534 5.882089 38 H 11.217592 11.003682 8.618677 7.404148 7.349955 39 H 13.432576 13.013954 10.621410 9.482139 9.287100 40 H 12.407877 11.373678 9.223785 8.393311 7.924250 41 H 9.942434 8.981330 6.797556 5.919198 5.502552 42 H 4.148715 2.668300 1.085132 2.174787 2.907815 43 H 3.892973 3.180760 1.092709 2.117050 3.557990 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772645 2.378497 1.349031 0.000000 20 C 2.436816 2.723919 2.345356 1.333469 0.000000 21 C 2.638988 3.743035 4.083668 3.662318 2.647693 22 C 3.118494 4.179491 4.711670 4.634064 3.879969 23 C 4.785096 5.670682 6.420038 6.697611 6.157698 24 C 4.861913 5.630197 6.080694 6.236813 5.774336 25 C 6.107115 6.701620 6.966586 7.141356 6.828153 26 C 7.154742 7.721268 8.096189 8.395725 8.118027 27 C 8.359721 8.824976 9.067377 9.361472 9.174345 28 C 8.657890 9.038283 9.058799 9.245212 9.130345 29 C 7.822406 8.191488 8.070594 8.128146 8.011249 30 C 6.521031 6.991182 6.966794 7.000794 6.782274 31 C 10.017352 10.326047 10.263237 10.451469 10.405904 32 H 5.663540 6.312507 7.000473 6.629588 5.798417 33 H 5.513513 6.102863 5.985964 4.898876 3.914058 34 H 1.081342 2.108008 3.394880 3.853821 3.427202 35 H 3.307634 2.181819 1.088659 2.160210 3.324107 36 H 3.477831 4.397211 4.403809 3.725947 2.718605 37 H 5.620955 6.456385 7.292877 7.671618 7.171157 38 H 7.189784 7.816877 8.373297 8.753849 8.426050 39 H 9.206774 9.664201 9.977311 10.338751 10.161066 40 H 8.326524 8.617540 8.320011 8.282468 8.231957 41 H 5.995561 6.455150 6.287872 6.172275 5.937216 42 H 4.304683 5.236432 5.258281 4.251745 2.951545 43 H 4.680524 5.870303 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615456 2.219634 1.365238 0.000000 25 C 4.864294 3.588323 2.539039 1.474582 0.000000 26 C 6.102828 4.727180 3.023613 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269106 2.794645 29 C 6.478542 5.512641 4.953625 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331463 7.342476 9.050903 9.478809 10.911660 33 H 5.010642 6.458449 8.786971 8.609227 9.786001 34 H 2.952327 3.073054 4.321932 4.696864 6.031546 35 H 4.930402 5.374479 6.848289 6.425967 7.132660 36 H 1.084756 2.125581 4.475312 3.907888 4.939805 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.307000 4.852665 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457907 3.726151 4.039144 2.673909 2.143539 42 H 2.759941 4.148497 6.475200 6.207039 7.351454 43 H 3.058113 4.073784 6.035788 6.087850 7.361716 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717610 32 H 11.926116 13.247652 13.643677 12.776302 11.401885 33 H 11.074100 12.194447 12.175026 11.023309 9.775562 34 H 6.936823 8.213800 8.682453 7.986644 6.666524 35 H 8.197630 9.056045 8.980366 8.024339 7.046522 36 H 6.270719 7.329776 7.304841 6.205641 4.916480 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631959 9.740313 9.747654 8.640825 7.374789 43 H 8.487853 9.693730 9.917523 8.980636 7.666731 31 32 33 34 35 31 C 0.000000 32 H 15.054345 0.000000 33 H 13.461817 4.166409 0.000000 34 H 10.072735 5.610063 6.085696 0.000000 35 H 10.099147 8.022454 6.978575 4.187793 0.000000 36 H 8.618912 6.900821 4.882182 3.961369 5.185147 37 H 6.628382 9.737050 9.759599 5.032190 7.665976 38 H 4.579107 11.772849 11.295700 6.812246 8.525417 39 H 2.673611 14.052482 13.176718 8.981250 9.940909 40 H 2.673770 13.255159 11.196337 8.609972 8.218294 41 H 4.593538 10.782911 8.885318 6.287660 6.417495 42 H 11.050194 5.198670 2.576495 4.789660 6.249064 43 H 11.272976 4.796777 3.545921 4.768875 7.314007 36 37 38 39 40 36 H 0.000000 37 H 5.545750 0.000000 38 H 6.634084 2.243046 0.000000 39 H 8.333354 4.693583 2.450806 0.000000 40 H 6.514240 6.336645 4.950920 4.297964 0.000000 41 H 4.097760 4.789958 4.289936 4.949507 2.475359 42 H 2.495238 7.476680 8.882316 10.717246 8.887322 43 H 3.194520 6.906366 8.551621 10.578311 9.394831 41 42 43 41 H 0.000000 42 H 6.536291 0.000000 43 H 7.010366 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202186 0.0637651 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4147857618 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2300. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 2328 1822. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2300. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3426 1148. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001029 0.000000128 -0.000000498 2 9 0.000000607 0.000001936 -0.000000472 3 9 0.000001267 -0.000000097 0.000000737 4 8 -0.000000382 -0.000000081 -0.000000164 5 1 -0.000000443 0.000000075 -0.000000269 6 7 0.000000811 -0.000000117 0.000000674 7 7 0.000000020 -0.000000289 -0.000000001 8 7 0.000000379 -0.000000331 0.000000423 9 7 -0.000000103 -0.000000308 -0.000000076 10 7 -0.000000693 -0.000000521 0.000000001 11 6 0.000000386 0.000000163 0.000000133 12 6 0.000001022 -0.000000393 0.000000300 13 6 0.000000313 -0.000000689 0.000000446 14 6 0.000000042 -0.000000160 0.000000137 15 6 0.000000447 0.000000350 0.000000125 16 6 0.000000380 0.000000917 -0.000000219 17 6 0.000000733 0.000001175 -0.000000167 18 6 0.000001325 0.000001361 0.000000129 19 6 0.000001641 0.000000776 0.000000422 20 6 0.000001135 0.000000275 0.000000314 21 6 0.000000048 -0.000000187 0.000000119 22 6 -0.000000275 -0.000000098 -0.000000083 23 6 -0.000001238 0.000000058 -0.000000610 24 6 -0.000000736 -0.000000167 -0.000000300 25 6 -0.000000724 -0.000000242 -0.000000257 26 6 -0.000001193 -0.000000168 -0.000000447 27 6 -0.000001174 -0.000000097 -0.000000439 28 6 -0.000000676 -0.000000389 -0.000000167 29 6 -0.000000253 -0.000000565 0.000000197 30 6 -0.000000257 -0.000000343 0.000000079 31 6 -0.000000600 -0.000000606 -0.000000288 32 1 0.000000197 0.000000312 -0.000000002 33 1 0.000001225 -0.000000654 0.000000893 34 1 -0.000000108 0.000000967 -0.000000404 35 1 0.000001478 0.000001587 0.000000108 36 1 0.000000342 -0.000000572 0.000000390 37 1 -0.000001610 0.000000172 -0.000000806 38 1 -0.000001564 0.000000021 -0.000000771 39 1 -0.000001541 -0.000000126 -0.000000697 40 1 0.000000172 -0.000000690 0.000000325 41 1 0.000000152 -0.000000513 0.000000236 42 1 0.000000565 -0.000000835 0.000000625 43 1 -0.000000087 -0.000001033 0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001936 RMS 0.000000657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000057 Search for a local minimum. Step number 217 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= 3.23D-11 DEPred=-6.71D-12 R=-4.81D+00 Trust test=-4.81D+00 RLast= 1.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00268 0.00308 0.00428 0.00813 0.01031 Eigenvalues --- 0.01224 0.01536 0.01579 0.01695 0.01833 Eigenvalues --- 0.01876 0.01977 0.02049 0.02079 0.02116 Eigenvalues --- 0.02138 0.02170 0.02181 0.02195 0.02220 Eigenvalues --- 0.02228 0.02235 0.02288 0.02356 0.02448 Eigenvalues --- 0.02518 0.02571 0.02598 0.02658 0.02866 Eigenvalues --- 0.03655 0.03994 0.04478 0.05527 0.05656 Eigenvalues --- 0.05926 0.05988 0.06612 0.06732 0.07592 Eigenvalues --- 0.07793 0.08734 0.09194 0.10540 0.12677 Eigenvalues --- 0.13325 0.14750 0.15781 0.15896 0.15972 Eigenvalues --- 0.15999 0.16008 0.16023 0.16055 0.16134 Eigenvalues --- 0.16921 0.17851 0.20111 0.20946 0.21638 Eigenvalues --- 0.22027 0.22550 0.22913 0.23337 0.24014 Eigenvalues --- 0.24160 0.24367 0.24606 0.24683 0.24997 Eigenvalues --- 0.25274 0.25905 0.26350 0.27711 0.28602 Eigenvalues --- 0.29581 0.29836 0.31049 0.32001 0.32468 Eigenvalues --- 0.33173 0.33967 0.34509 0.35055 0.35165 Eigenvalues --- 0.35349 0.35392 0.35431 0.35480 0.35547 Eigenvalues --- 0.35616 0.35753 0.35890 0.36009 0.36060 Eigenvalues --- 0.36157 0.36266 0.36754 0.41024 0.42480 Eigenvalues --- 0.42758 0.44233 0.44610 0.46058 0.46790 Eigenvalues --- 0.46922 0.48184 0.48413 0.49392 0.50116 Eigenvalues --- 0.51326 0.51824 0.52475 0.52836 0.53944 Eigenvalues --- 0.55489 0.56749 0.57246 0.59526 0.60788 Eigenvalues --- 0.65020 0.67703 1.42866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-5.46532729D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67763985D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000842 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 0.00000 0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 -0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 0.00000 0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49690 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 0.00000 0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96314 -0.00000 0.00000 0.00000 0.00000 2.96314 R22 2.77290 0.00000 0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 -0.00000 0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 -0.00000 0.00000 -0.00000 -0.00000 2.77552 R25 2.98652 -0.00000 0.00000 0.00000 0.00000 2.98652 R26 2.54025 -0.00000 0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 0.00000 0.00000 0.00000 0.00000 2.05727 R31 2.51989 -0.00000 0.00000 0.00000 0.00000 2.51989 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64456 0.00000 0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 0.00000 0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 -0.00000 0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 -0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79617 -0.00000 0.00000 -0.00000 -0.00000 1.79617 A5 1.90787 -0.00000 0.00000 0.00000 0.00000 1.90787 A6 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 -0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99788 0.00000 0.00000 0.00000 0.00000 1.99788 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 -0.00000 0.00000 -0.00000 -0.00000 1.93104 A16 1.88966 0.00000 0.00000 0.00000 0.00000 1.88966 A17 1.90191 0.00000 0.00000 -0.00000 -0.00000 1.90191 A18 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A19 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A20 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A21 1.97115 0.00000 0.00000 -0.00000 -0.00000 1.97115 A22 2.00502 -0.00000 0.00000 0.00000 0.00000 2.00502 A23 2.00656 -0.00000 0.00000 0.00000 0.00000 2.00656 A24 2.12703 0.00000 0.00000 -0.00000 -0.00000 2.12703 A25 2.10828 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.18930 A45 2.02629 -0.00000 0.00000 0.00000 0.00000 2.02629 A46 2.14644 -0.00000 0.00000 -0.00000 -0.00000 2.14644 A47 1.92981 0.00000 0.00000 0.00000 0.00000 1.92981 A48 1.94080 -0.00000 0.00000 -0.00000 -0.00000 1.94080 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19489 0.00000 0.00000 0.00000 0.00000 2.19489 A51 2.09906 -0.00000 0.00000 -0.00000 -0.00000 2.09906 A52 1.93382 -0.00000 0.00000 0.00000 0.00000 1.93382 A53 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A54 2.24915 0.00000 0.00000 -0.00000 -0.00000 2.24915 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07772 -0.00000 0.00000 -0.00000 -0.00000 2.07772 A57 2.21202 0.00000 0.00000 0.00000 0.00000 2.21202 A58 2.12018 0.00000 0.00000 0.00000 0.00000 2.12018 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07434 -0.00000 0.00000 -0.00000 -0.00000 2.07434 A61 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A62 2.10157 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.45033 D42 -0.07523 0.00000 0.00000 -0.00000 -0.00000 -0.07523 D43 0.10052 -0.00000 0.00000 -0.00000 -0.00000 0.10052 D44 2.67384 -0.00000 0.00000 -0.00000 -0.00000 2.67384 D45 -2.36174 -0.00000 0.00000 -0.00000 -0.00000 -2.36175 D46 0.21157 -0.00000 0.00000 -0.00000 -0.00000 0.21157 D47 -2.85264 0.00000 0.00000 0.00000 0.00000 -2.85264 D48 0.30340 0.00000 0.00000 0.00000 0.00000 0.30340 D49 -0.25728 -0.00000 0.00000 0.00000 0.00000 -0.25728 D50 2.89875 0.00000 0.00000 0.00000 0.00000 2.89875 D51 2.32185 -0.00000 0.00000 0.00000 0.00000 2.32185 D52 -0.80530 0.00000 0.00000 0.00000 0.00000 -0.80530 D53 0.03047 -0.00000 0.00000 -0.00001 -0.00001 0.03046 D54 3.04217 0.00000 0.00000 -0.00000 -0.00000 3.04217 D55 -2.52105 -0.00000 0.00000 -0.00000 -0.00000 -2.52106 D56 0.49065 0.00000 0.00000 -0.00000 -0.00000 0.49065 D57 1.19110 -0.00000 0.00000 -0.00001 -0.00001 1.19109 D58 -2.08039 0.00000 0.00000 -0.00000 -0.00000 -2.08039 D59 -0.21495 -0.00000 0.00000 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-0.00000 0.00015 D96 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D97 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D100 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 D101 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D103 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D104 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D105 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 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 0.000008 0.000004 NO Predicted change in Energy=-6.593940D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733287 5.276104 7.319218 2 9 0 -1.124138 7.878233 3.771852 3 9 0 3.834214 9.718512 3.961277 4 8 0 3.139196 5.677384 4.877622 5 1 0 3.376314 5.429699 3.957927 6 7 0 5.318344 7.406743 0.969478 7 7 0 4.494932 6.002093 2.518937 8 7 0 4.996977 7.113161 3.110065 9 7 0 2.017033 7.547524 8.471827 10 7 0 -0.448352 9.374291 15.437607 11 6 0 4.707982 6.228376 1.237032 12 6 0 5.478116 7.936551 2.169321 13 6 0 4.934108 7.260044 4.554914 14 6 0 3.530508 6.987244 5.059298 15 6 0 2.380845 8.044478 4.920574 16 6 0 1.044653 7.520189 4.566585 17 6 0 0.090927 8.347702 4.105481 18 6 0 0.283503 9.778226 4.193671 19 6 0 1.558958 10.217515 4.182540 20 6 0 2.589599 9.395829 4.384409 21 6 0 3.039714 7.615082 6.291400 22 6 0 2.290636 6.927848 7.363307 23 6 0 1.090249 5.482054 8.895671 24 6 0 1.333310 6.743644 9.357392 25 6 0 0.942634 7.293549 10.668639 26 6 0 0.246408 6.522533 11.606312 27 6 0 -0.113470 7.052244 12.832457 28 6 0 0.221003 8.374234 13.142787 29 6 0 0.916238 9.154742 12.215232 30 6 0 1.270987 8.614271 10.991196 31 6 0 -0.149442 8.927611 14.412426 32 1 0 4.413042 5.519288 0.476849 33 1 0 5.925002 8.892406 2.399091 34 1 0 0.837743 6.466621 4.694969 35 1 0 -0.579364 10.398455 4.430218 36 1 0 3.646783 8.420252 6.691231 37 1 0 0.580750 4.667181 9.387387 38 1 0 -0.020662 5.496347 11.382894 39 1 0 -0.652615 6.446861 13.551674 40 1 0 1.175293 10.179261 12.456029 41 1 0 1.809455 9.212481 10.267290 42 1 0 5.278835 8.256624 4.810849 43 1 0 5.595467 6.522510 5.016065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245928 0.000000 3 F 5.951861 5.292236 0.000000 4 O 2.845873 4.923666 4.201602 0.000000 5 H 3.744517 5.126794 4.313190 0.981536 0.000000 6 N 7.596805 7.041390 4.061746 4.797183 4.075661 7 N 5.585377 6.055051 4.040874 2.739863 1.910401 8 N 5.634129 6.204139 2.977320 2.938888 2.485852 9 N 2.562883 5.662693 5.325448 4.204162 5.167990 10 N 9.352161 11.780692 12.254183 11.749506 12.726780 11 C 6.837296 6.569701 4.512875 4.002322 3.132809 12 C 6.900953 6.794208 3.014782 4.231935 3.728403 13 C 4.671472 6.139845 2.757941 2.414677 2.476545 14 C 3.356373 4.910917 2.959344 1.379081 1.913829 15 C 3.719774 3.692168 2.415558 2.485976 2.958837 16 C 3.617613 2.337403 3.602870 2.807096 3.190181 17 C 4.739216 1.344653 3.988999 4.125379 4.396622 18 C 5.669217 2.401949 3.558809 5.043777 5.341418 19 C 5.855483 3.583282 2.339818 4.857271 5.126053 20 C 5.130157 4.058346 1.353599 3.791062 4.065833 21 C 2.869491 4.873913 3.238074 2.400696 3.214700 22 C 1.743800 5.046035 4.663073 2.909011 3.875534 23 C 1.714968 6.074430 7.058694 4.514538 5.441521 24 C 2.543188 6.206819 6.649994 4.946359 5.920687 25 C 3.989215 7.223508 7.696128 6.400996 7.377696 26 C 4.705696 8.068153 9.029573 7.372772 8.335970 27 C 6.079555 9.154139 10.069311 8.703417 9.673083 28 C 6.767523 9.479971 9.958037 9.170703 10.148297 29 C 6.299394 8.779708 8.772696 8.418675 9.386747 30 C 4.984025 7.641813 7.563679 7.035005 8.002548 31 C 8.197059 10.736529 11.212563 10.596773 11.574235 32 H 7.352431 6.861635 5.487237 4.584156 3.633282 33 H 7.406467 7.252820 2.737567 4.923433 4.573414 34 H 3.017617 2.587233 4.482403 2.439865 2.839504 35 H 6.319269 2.661155 4.490200 6.026307 6.368594 36 H 3.733832 5.619452 3.028739 3.327183 4.060482 37 H 2.444679 6.689674 8.095903 5.282437 6.154320 38 H 4.431513 8.051024 9.368412 7.234365 8.165416 39 H 6.775449 9.895255 11.082015 9.497847 10.454993 40 H 7.123140 9.273459 8.913078 9.030839 9.981010 41 H 4.918535 7.250993 6.642402 6.581309 7.521472 42 H 5.267478 6.497750 2.223920 3.351864 3.512630 43 H 4.666313 6.967004 3.798556 2.601282 2.690452 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197787 6.630629 6.149571 0.000000 10 N 15.698814 14.237268 13.665013 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830940 15.431814 12 C 1.321305 2.197955 1.339577 7.200834 14.602654 13 C 3.608948 2.433211 1.453655 4.892257 12.323714 14 C 4.483187 2.890340 2.442518 3.774901 11.368316 15 C 4.964551 3.795861 3.315032 3.604264 10.971815 16 C 5.587171 4.289743 4.231782 4.024573 11.128606 17 C 6.168128 5.235863 5.155993 4.838920 11.391303 18 C 6.431872 5.899156 5.522102 5.126770 11.274966 19 C 5.688337 5.399749 4.754702 5.073132 11.463719 20 C 4.802527 4.315984 3.553870 4.522283 11.463105 21 C 5.792962 4.353259 3.768779 2.409295 9.945578 22 C 7.090656 5.402209 5.044669 1.299105 8.870256 23 C 9.187260 7.247416 7.169118 2.303202 7.766191 24 C 9.310064 7.570351 7.251764 1.377653 6.860294 25 C 10.641117 8.983558 8.579176 2.458622 5.385850 26 C 11.817301 10.044959 9.752074 3.743089 4.826389 27 C 13.052223 11.344993 10.983864 4.878467 3.505831 28 C 13.232852 11.694431 11.182832 5.072183 2.591206 29 C 12.202501 10.805757 10.184525 4.219951 3.506280 30 C 10.875387 9.433794 8.845821 2.835799 4.827455 31 C 14.591867 13.099006 12.550746 6.472169 1.157525 32 H 2.150522 2.099984 3.132929 8.589195 16.196249 33 H 2.149191 3.226975 2.128950 7.345682 14.520838 34 H 5.902448 4.280879 4.497684 4.101675 11.203252 35 H 7.463915 6.980650 6.605418 5.586026 11.055708 36 H 6.046468 4.896415 4.044287 2.566760 9.704607 37 H 10.040478 8.017382 8.055473 3.346273 7.734409 38 H 11.857227 9.960728 9.809713 4.102906 5.626905 39 H 13.960135 12.182624 11.890712 5.843229 3.488311 40 H 12.521684 11.278941 10.552406 4.848549 3.489127 41 H 10.100608 8.806551 8.111307 2.457408 5.644117 42 H 3.934462 3.309120 2.068724 4.954284 12.123441 43 H 4.151329 2.778067 2.083241 5.079186 12.380183 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070878 3.611970 1.516218 0.000000 15 C 4.720411 4.144168 2.695959 1.568028 0.000000 16 C 5.116120 5.057254 3.898163 2.589647 1.478376 17 C 5.834102 5.739300 4.984114 3.819860 2.449499 18 C 6.396810 5.871436 5.300931 4.368287 2.816578 19 C 5.874147 4.961415 4.502992 3.884632 2.437679 20 C 4.942296 3.921688 3.176062 2.672464 1.468741 21 C 5.500247 4.800071 2.594256 1.467357 1.580396 22 C 6.622996 6.176973 3.871095 2.617111 2.687368 23 C 8.502925 8.397720 6.064542 4.789386 4.902351 24 C 8.808755 8.382768 6.024634 4.833284 4.740765 25 C 10.211154 9.655177 7.301412 6.185113 5.972654 26 C 11.292216 10.882417 8.499451 7.339255 7.181311 27 C 12.584874 12.072708 9.697368 8.585150 8.354880 28 C 12.902895 12.175621 9.859328 8.844171 8.507552 29 C 11.977556 11.100228 8.855148 7.920849 7.522619 30 C 10.613631 9.797179 7.528487 6.552867 6.197491 31 C 14.299352 13.510930 11.215784 10.236604 9.862937 32 H 1.080589 3.137197 4.464567 4.892096 5.500282 33 H 3.150964 1.079889 2.879939 4.054620 4.431467 34 H 5.195463 5.483854 4.174846 2.766725 2.218490 35 H 7.452653 6.918504 6.345357 5.378025 3.813725 36 H 5.973170 4.902593 2.750844 2.174911 2.208853 37 H 9.268208 9.315227 7.001962 5.728536 5.882083 38 H 11.217596 11.003684 8.618682 7.404151 7.349951 39 H 13.432578 13.013954 10.621414 9.482140 9.287096 40 H 12.407872 11.373671 9.223781 8.393309 7.924249 41 H 9.942429 8.981323 6.797551 5.919196 5.502552 42 H 4.148715 2.668301 1.085132 2.174787 2.907815 43 H 3.892973 3.180760 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411876 1.446120 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638988 3.743036 4.083669 3.662319 2.647692 22 C 3.118493 4.179490 4.711670 4.634063 3.879967 23 C 4.785087 5.670670 6.420026 6.697603 6.157692 24 C 4.861911 5.630194 6.080690 6.236809 5.774332 25 C 6.107114 6.701618 6.966583 7.141352 6.828149 26 C 7.154738 7.721262 8.096182 8.395718 8.118021 27 C 8.359717 8.824970 9.067369 9.361465 9.174338 28 C 8.657889 9.038281 9.058795 9.245206 9.130339 29 C 7.822408 8.191491 8.070596 8.128144 8.011245 30 C 6.521033 6.991185 6.966797 7.000794 6.782271 31 C 10.017350 10.326045 10.263233 10.451462 10.405898 32 H 5.663532 6.312493 7.000458 6.629576 5.798409 33 H 5.513511 6.102860 5.985959 4.898871 3.914056 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181819 1.088659 2.160210 3.324107 36 H 3.477832 4.397213 4.403811 3.725949 2.718605 37 H 5.620943 6.456369 7.292861 7.671606 7.171149 38 H 7.189778 7.816867 8.373286 8.753840 8.426044 39 H 9.206768 9.664193 9.977301 10.338741 10.161059 40 H 8.326527 8.617546 8.320016 8.282468 8.231954 41 H 5.995566 6.455158 6.287880 6.172279 5.937215 42 H 4.304683 5.236432 5.258281 4.251746 2.951546 43 H 4.680524 5.870302 6.284344 5.535452 4.205971 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615456 2.219634 1.365237 0.000000 25 C 4.864293 3.588323 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975516 4.405987 3.776835 2.419854 28 C 7.447345 6.306964 5.211362 4.269106 2.794645 29 C 6.478541 5.512641 4.953626 3.762260 2.420059 30 C 5.120044 4.128593 3.772887 2.484441 1.398630 31 C 8.822954 7.722895 6.621426 5.702775 4.228325 32 H 6.331460 7.342476 9.050906 9.478810 10.911660 33 H 5.010639 6.458447 8.786972 8.609225 9.785998 34 H 2.952326 3.073053 4.321924 4.696862 6.031546 35 H 4.930405 5.374480 6.848275 6.425964 7.132659 36 H 1.084756 2.125580 4.475313 3.907888 4.939803 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.307000 4.852666 2.724079 2.737088 2.160564 39 H 8.228585 6.869495 5.064266 4.650159 3.401998 40 H 6.932080 6.144224 5.894670 4.629253 3.402385 41 H 4.457905 3.726150 4.039143 2.673908 2.143538 42 H 2.759940 4.148496 6.475203 6.207038 7.351452 43 H 3.058115 4.073789 6.035800 6.087857 7.361722 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421107 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452467 1.433680 2.452534 3.717609 32 H 11.926118 13.247653 13.643676 12.776299 11.401883 33 H 11.074098 12.194443 12.175020 11.023301 9.775555 34 H 6.936820 8.213798 8.682453 7.986646 6.666527 35 H 8.197622 9.056037 8.980363 8.024344 7.046527 36 H 6.270718 7.329775 7.304838 6.205638 4.916477 37 H 2.911657 4.247231 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631959 9.740312 9.747650 8.640820 7.374784 43 H 8.487861 9.693738 9.917528 8.980637 7.666732 31 32 33 34 35 31 C 0.000000 32 H 15.054343 0.000000 33 H 13.461810 4.166409 0.000000 34 H 10.072735 5.610057 6.085695 0.000000 35 H 10.099144 8.022439 6.978570 4.187793 0.000000 36 H 8.618909 6.900818 4.882179 3.961369 5.185151 37 H 6.628383 9.737056 9.759602 5.032178 7.665957 38 H 4.579107 11.772853 11.295700 6.812241 8.525404 39 H 2.673611 14.052485 13.176715 8.981246 9.940897 40 H 2.673770 13.255155 11.196326 8.609976 8.218303 41 H 4.593538 10.782906 8.885309 6.287665 6.417507 42 H 11.050190 5.198670 2.576495 4.789659 6.249065 43 H 11.272981 4.796777 3.545920 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634084 2.243047 0.000000 39 H 8.333353 4.693584 2.450806 0.000000 40 H 6.514236 6.336645 4.950920 4.297964 0.000000 41 H 4.097755 4.789958 4.289936 4.949507 2.475360 42 H 2.495236 7.476684 8.882318 10.717246 8.887315 43 H 3.194523 6.906381 8.551633 10.578321 9.394830 41 42 43 41 H 0.000000 42 H 6.536283 0.000000 43 H 7.010363 1.774690 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202189 0.0637651 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4152028273 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2148. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2634 2459. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2148. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3308 1211. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000919 0.000000079 -0.000000551 2 9 0.000000659 0.000001932 -0.000000454 3 9 0.000001307 -0.000000201 0.000000651 4 8 -0.000000444 -0.000000036 -0.000000153 5 1 -0.000000448 0.000000109 -0.000000240 6 7 0.000000928 -0.000000201 0.000000226 7 7 0.000000076 0.000000194 0.000000188 8 7 0.000000354 -0.000000539 0.000000307 9 7 -0.000000439 -0.000000126 0.000000091 10 7 -0.000000657 -0.000000512 0.000000115 11 6 0.000000388 -0.000000011 0.000000093 12 6 0.000000804 -0.000000489 0.000000974 13 6 0.000000260 -0.000000678 0.000000310 14 6 0.000000298 -0.000000183 0.000000088 15 6 0.000000489 0.000000215 0.000000208 16 6 0.000000306 0.000000826 -0.000000221 17 6 0.000000779 0.000001676 -0.000000259 18 6 0.000001280 0.000001156 0.000000115 19 6 0.000001203 0.000000720 0.000000392 20 6 0.000001365 0.000000407 0.000000467 21 6 0.000000073 -0.000000263 0.000000086 22 6 -0.000000417 -0.000000245 -0.000000139 23 6 -0.000001168 0.000000043 -0.000000473 24 6 -0.000000684 -0.000000125 -0.000000333 25 6 -0.000000747 -0.000000229 -0.000000279 26 6 -0.000001147 -0.000000151 -0.000000478 27 6 -0.000001141 -0.000000351 -0.000000526 28 6 -0.000000676 -0.000000351 -0.000000095 29 6 -0.000000220 -0.000000503 -0.000000002 30 6 -0.000000268 -0.000000355 0.000000012 31 6 -0.000000660 -0.000000572 -0.000000295 32 1 0.000000199 0.000000314 -0.000000066 33 1 0.000001280 -0.000000640 0.000000797 34 1 -0.000000106 0.000000947 -0.000000414 35 1 0.000001605 0.000001551 0.000000075 36 1 0.000000372 -0.000000504 0.000000377 37 1 -0.000001507 0.000000162 -0.000000822 38 1 -0.000001523 0.000000036 -0.000000724 39 1 -0.000001500 -0.000000163 -0.000000650 40 1 0.000000149 -0.000000618 0.000000328 41 1 0.000000079 -0.000000501 0.000000286 42 1 0.000000604 -0.000000870 0.000000632 43 1 -0.000000185 -0.000000948 0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001932 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000332 RMS 0.000000088 Search for a local minimum. Step number 218 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= -1.73D-11 DEPred=-6.59D-12 R= 2.62D+00 Trust test= 2.62D+00 RLast= 3.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00268 0.00308 0.00428 0.00813 0.01031 Eigenvalues --- 0.01224 0.01536 0.01579 0.01695 0.01833 Eigenvalues --- 0.01876 0.01977 0.02049 0.02079 0.02116 Eigenvalues --- 0.02138 0.02170 0.02181 0.02195 0.02220 Eigenvalues --- 0.02228 0.02235 0.02288 0.02356 0.02448 Eigenvalues --- 0.02518 0.02571 0.02598 0.02658 0.02866 Eigenvalues --- 0.03655 0.03994 0.04478 0.05527 0.05656 Eigenvalues --- 0.05926 0.05988 0.06612 0.06732 0.07592 Eigenvalues --- 0.07793 0.08734 0.09194 0.10540 0.12677 Eigenvalues --- 0.13325 0.14750 0.15781 0.15896 0.15972 Eigenvalues --- 0.15999 0.16008 0.16023 0.16055 0.16134 Eigenvalues --- 0.16921 0.17851 0.20111 0.20946 0.21638 Eigenvalues --- 0.22027 0.22550 0.22913 0.23337 0.24014 Eigenvalues --- 0.24160 0.24367 0.24606 0.24683 0.24997 Eigenvalues --- 0.25274 0.25905 0.26350 0.27711 0.28602 Eigenvalues --- 0.29581 0.29836 0.31049 0.32001 0.32468 Eigenvalues --- 0.33173 0.33967 0.34509 0.35055 0.35165 Eigenvalues --- 0.35349 0.35392 0.35431 0.35480 0.35547 Eigenvalues --- 0.35616 0.35753 0.35890 0.36009 0.36060 Eigenvalues --- 0.36157 0.36266 0.36754 0.41024 0.42480 Eigenvalues --- 0.42758 0.44233 0.44610 0.46058 0.46790 Eigenvalues --- 0.46922 0.48184 0.48413 0.49392 0.50116 Eigenvalues --- 0.51326 0.51824 0.52475 0.52836 0.53944 Eigenvalues --- 0.55489 0.56749 0.57246 0.59526 0.60788 Eigenvalues --- 0.65020 0.67703 1.42866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-1.48511472D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67763982D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001919 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 -0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 -0.00000 0.00000 0.00000 0.00000 2.54103 R4 2.55793 -0.00000 0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49690 0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 -0.00000 0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 -0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96314 0.00000 0.00000 -0.00000 -0.00000 2.96314 R22 2.77290 -0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98652 -0.00000 0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 -0.00000 0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 -0.00000 0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 -0.00000 0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 0.00000 0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 -0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 -0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 -0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79617 0.00000 0.00000 0.00000 0.00000 1.79617 A5 1.90787 -0.00000 0.00000 -0.00000 -0.00000 1.90787 A6 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 -0.00000 0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 -0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93104 0.00000 0.00000 -0.00000 -0.00000 1.93104 A16 1.88966 0.00000 0.00000 -0.00000 -0.00000 1.88966 A17 1.90191 -0.00000 0.00000 0.00000 0.00000 1.90191 A18 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A19 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A20 1.90505 0.00000 0.00000 -0.00000 -0.00000 1.90505 A21 1.97115 -0.00000 0.00000 -0.00000 -0.00000 1.97114 A22 2.00502 0.00000 0.00000 -0.00000 -0.00000 2.00502 A23 2.00656 -0.00000 0.00000 -0.00000 -0.00000 2.00656 A24 2.12703 -0.00000 0.00000 0.00000 0.00000 2.12703 A25 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A26 2.03169 0.00000 0.00000 0.00000 0.00000 2.03169 A27 2.15130 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94695 -0.00000 0.00000 -0.00000 -0.00000 1.94695 A29 2.08076 0.00000 0.00000 0.00000 0.00000 2.08076 A30 2.10293 -0.00000 0.00000 -0.00000 -0.00000 2.10293 A31 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A32 2.08294 0.00000 0.00000 0.00000 0.00000 2.08294 A33 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10749 -0.00000 0.00000 -0.00000 -0.00000 2.10749 A35 2.07241 -0.00000 0.00000 -0.00000 -0.00000 2.07240 A36 2.08697 0.00000 0.00000 0.00000 0.00000 2.08697 A37 2.03479 -0.00000 0.00000 -0.00000 -0.00000 2.03479 A38 2.06153 0.00000 0.00000 0.00000 0.00000 2.06154 A39 2.17201 -0.00000 0.00000 0.00000 0.00000 2.17201 A40 2.12803 0.00000 0.00000 0.00000 0.00000 2.12804 A41 2.05346 -0.00000 0.00000 0.00000 0.00000 2.05346 A42 2.11350 0.00000 0.00000 0.00000 0.00000 2.11350 A43 2.10873 0.00000 0.00000 -0.00000 -0.00000 2.10873 A44 2.18930 -0.00000 0.00000 -0.00000 -0.00000 2.18929 A45 2.02629 0.00000 0.00000 0.00000 0.00000 2.02629 A46 2.14644 0.00000 0.00000 0.00000 0.00000 2.14644 A47 1.92981 -0.00000 0.00000 -0.00000 -0.00000 1.92981 A48 1.94080 0.00000 0.00000 0.00000 0.00000 1.94080 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19489 -0.00000 0.00000 -0.00000 -0.00000 2.19489 A51 2.09906 0.00000 0.00000 0.00000 0.00000 2.09906 A52 1.93382 0.00000 0.00000 -0.00000 -0.00000 1.93382 A53 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A54 2.24915 0.00000 0.00000 0.00000 0.00000 2.24915 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 A57 2.21202 -0.00000 0.00000 -0.00000 -0.00000 2.21202 A58 2.12018 -0.00000 0.00000 -0.00000 -0.00000 2.12018 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07434 0.00000 0.00000 0.00000 0.00000 2.07434 A61 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A62 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A63 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A66 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A67 2.09400 -0.00000 0.00000 0.00000 0.00000 2.09400 A68 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 0.00000 0.00000 -0.00000 -0.00000 2.09528 A70 2.09017 -0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A72 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A73 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A75 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A76 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00920 -0.00000 0.00000 -0.00000 -0.00000 0.00920 D2 3.12517 -0.00000 0.00000 -0.00001 -0.00001 3.12517 D3 -0.00783 0.00000 0.00000 0.00000 0.00000 -0.00783 D4 3.14006 0.00000 0.00000 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1.18541 D23 2.25193 0.00000 0.00000 0.00001 0.00001 2.25194 D24 0.09524 0.00000 0.00000 0.00001 0.00001 0.09525 D25 -1.97485 0.00000 0.00000 0.00001 0.00001 -1.97484 D26 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D27 -3.12538 0.00000 0.00000 0.00001 0.00001 -3.12538 D28 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D29 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D30 1.15002 -0.00000 0.00000 0.00000 0.00000 1.15002 D31 -1.34979 -0.00000 0.00000 0.00000 0.00000 -1.34979 D32 -2.65835 -0.00000 0.00000 -0.00000 -0.00000 -2.65835 D33 -3.01850 0.00000 0.00000 0.00000 0.00000 -3.01850 D34 0.76487 -0.00000 0.00000 0.00000 0.00000 0.76487 D35 -0.54368 0.00000 0.00000 -0.00000 -0.00000 -0.54369 D36 -0.92345 0.00000 0.00000 -0.00000 -0.00000 -0.92345 D37 2.85992 -0.00000 0.00000 -0.00000 -0.00000 2.85992 D38 1.55136 -0.00000 0.00000 -0.00000 -0.00000 1.55136 D39 -0.03813 -0.00000 0.00000 -0.00000 -0.00000 -0.03814 D40 -2.56368 -0.00000 0.00000 -0.00000 -0.00000 -2.56369 D41 2.45033 -0.00000 0.00000 -0.00000 -0.00000 2.45032 D42 -0.07523 -0.00000 0.00000 -0.00000 -0.00000 -0.07523 D43 0.10052 0.00000 0.00000 0.00000 0.00000 0.10053 D44 2.67384 0.00000 0.00000 0.00000 0.00000 2.67384 D45 -2.36175 0.00000 0.00000 0.00000 0.00000 -2.36174 D46 0.21157 0.00000 0.00000 0.00000 0.00000 0.21157 D47 -2.85264 0.00000 0.00000 0.00000 0.00000 -2.85263 D48 0.30340 0.00000 0.00000 0.00000 0.00000 0.30340 D49 -0.25728 -0.00000 0.00000 -0.00000 -0.00000 -0.25728 D50 2.89875 -0.00000 0.00000 0.00000 0.00000 2.89875 D51 2.32185 -0.00000 0.00000 -0.00000 -0.00000 2.32185 D52 -0.80530 -0.00000 0.00000 0.00000 0.00000 -0.80530 D53 0.03046 0.00000 0.00000 0.00000 0.00000 0.03047 D54 3.04217 -0.00000 0.00000 0.00000 0.00000 3.04217 D55 -2.52106 0.00000 0.00000 0.00001 0.00001 -2.52105 D56 0.49065 -0.00000 0.00000 0.00000 0.00000 0.49065 D57 1.19109 0.00000 0.00000 0.00000 0.00000 1.19109 D58 -2.08039 -0.00000 0.00000 0.00000 0.00000 -2.08039 D59 -0.21496 0.00000 0.00000 0.00000 0.00000 -0.21495 D60 -2.56676 0.00000 0.00000 0.00000 0.00000 -2.56675 D61 2.31333 0.00000 0.00000 0.00001 0.00001 2.31334 D62 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D63 3.13312 0.00000 0.00000 0.00000 0.00000 3.13312 D64 -0.20402 -0.00000 0.00000 -0.00000 -0.00000 -0.20402 D65 -0.02306 0.00000 0.00000 -0.00000 -0.00000 -0.02306 D66 2.92299 -0.00000 0.00000 -0.00000 -0.00000 2.92299 D67 -2.84909 0.00000 0.00000 -0.00000 -0.00000 -2.84909 D68 0.46852 -0.00000 0.00000 0.00000 0.00000 0.46852 D69 0.48412 0.00000 0.00000 0.00000 0.00000 0.48412 D70 -2.48146 0.00000 0.00000 0.00000 0.00000 -2.48146 D71 -0.25695 -0.00000 0.00000 -0.00000 -0.00000 -0.25695 D72 2.69625 0.00000 0.00000 -0.00000 -0.00000 2.69625 D73 2.76717 -0.00000 0.00000 -0.00000 -0.00000 2.76717 D74 -0.24004 -0.00000 0.00000 -0.00000 -0.00000 -0.24004 D75 -0.09100 0.00000 0.00000 0.00000 0.00000 -0.09100 D76 3.02348 -0.00000 0.00000 -0.00000 -0.00000 3.02348 D77 1.24801 0.00000 0.00000 0.00000 0.00000 1.24801 D78 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-0.00000 -3.14151 D97 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D100 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D101 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D104 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.991598D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733283 5.276109 7.319217 2 9 0 -1.124138 7.878251 3.771834 3 9 0 3.834219 9.718508 3.961268 4 8 0 3.139187 5.677387 4.877626 5 1 0 3.376298 5.429703 3.957928 6 7 0 5.318362 7.406727 0.969484 7 7 0 4.494921 6.002092 2.518942 8 7 0 4.996977 7.113154 3.110071 9 7 0 2.017021 7.547531 8.471824 10 7 0 -0.448337 9.374277 15.437620 11 6 0 4.707984 6.228368 1.237037 12 6 0 5.478133 7.936535 2.169328 13 6 0 4.934104 7.260041 4.554919 14 6 0 3.530502 6.987247 5.059299 15 6 0 2.380841 8.044484 4.920570 16 6 0 1.044649 7.520199 4.566575 17 6 0 0.090928 8.347716 4.105466 18 6 0 0.283508 9.778238 4.193655 19 6 0 1.558966 10.217521 4.182527 20 6 0 2.589604 9.395833 4.384401 21 6 0 3.039704 7.615089 6.291398 22 6 0 2.290624 6.927855 7.363305 23 6 0 1.090248 5.482056 8.895672 24 6 0 1.333304 6.743647 9.357391 25 6 0 0.942631 7.293550 10.668640 26 6 0 0.246434 6.522521 11.606325 27 6 0 -0.113442 7.052229 12.832472 28 6 0 0.221006 8.374227 13.142794 29 6 0 0.916213 9.154747 12.215228 30 6 0 1.270959 8.614280 10.991189 31 6 0 -0.149434 8.927599 14.412436 32 1 0 4.413039 5.519282 0.476854 33 1 0 5.925031 8.892385 2.399098 34 1 0 0.837733 6.466632 4.694961 35 1 0 -0.579356 10.398472 4.430198 36 1 0 3.646772 8.420259 6.691229 37 1 0 0.580754 4.667180 9.387390 38 1 0 -0.020615 5.496328 11.382914 39 1 0 -0.652564 6.446836 13.551698 40 1 0 1.175250 10.179272 12.456018 41 1 0 1.809406 9.212498 10.267275 42 1 0 5.278833 8.256621 4.810852 43 1 0 5.595458 6.522507 5.016074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245944 0.000000 3 F 5.951862 5.292234 0.000000 4 O 2.845867 4.923669 4.201599 0.000000 5 H 3.744510 5.126787 4.313183 0.981536 0.000000 6 N 7.596804 7.041399 4.061746 4.797186 4.075663 7 N 5.585369 6.055042 4.040863 2.739862 1.910400 8 N 5.634123 6.204140 2.977316 2.938888 2.485853 9 N 2.562883 5.662700 5.325455 4.204160 5.167987 10 N 9.352161 11.780720 12.254200 11.749502 12.726775 11 C 6.837292 6.569700 4.512867 4.002324 3.132811 12 C 6.900951 6.794218 3.014785 4.231938 3.728405 13 C 4.671465 6.139846 2.757938 2.414676 2.476548 14 C 3.356370 4.910919 2.959341 1.379082 1.913828 15 C 3.719777 3.692168 2.415559 2.485976 2.958832 16 C 3.617623 2.337403 3.602868 2.807098 3.190175 17 C 4.739230 1.344653 3.988997 4.125381 4.396615 18 C 5.669229 2.401948 3.558809 5.043778 5.341411 19 C 5.855490 3.583281 2.339818 4.857270 5.126045 20 C 5.130161 4.058346 1.353598 3.791061 4.065827 21 C 2.869490 4.873914 3.238075 2.400695 3.214699 22 C 1.743800 5.046040 4.663076 2.909008 3.875530 23 C 1.714969 6.074452 7.058700 4.514532 5.441514 24 C 2.543188 6.206836 6.650001 4.946354 5.920682 25 C 3.989215 7.223528 7.696139 6.400991 7.377691 26 C 4.705695 8.068192 9.029586 7.372765 8.335963 27 C 6.079554 9.154179 10.069326 8.703411 9.673076 28 C 6.767523 9.479995 9.958052 9.170699 10.148292 29 C 6.299394 8.779714 8.772710 8.418672 9.386744 30 C 4.984025 7.641814 7.563690 7.035003 8.002545 31 C 8.197058 10.736555 11.212580 10.596769 11.574230 32 H 7.352426 6.861629 5.487228 4.584157 3.633282 33 H 7.406468 7.252838 2.737581 4.923438 4.573418 34 H 3.017627 2.587233 4.482402 2.439869 2.839498 35 H 6.319283 2.661155 4.490200 6.026308 6.368587 36 H 3.733831 5.619451 3.028741 3.327183 4.060482 37 H 2.444679 6.689701 8.095909 5.282430 6.154312 38 H 4.431511 8.051079 9.368425 7.234356 8.165407 39 H 6.775447 9.895306 11.082031 9.497839 10.454985 40 H 7.123141 9.273453 8.913091 9.030838 9.981009 41 H 4.918537 7.250976 6.642411 6.581310 7.521472 42 H 5.267473 6.497751 2.223919 3.351864 3.512632 43 H 4.666302 6.967005 3.798553 2.601282 2.690458 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197792 6.630625 6.149571 0.000000 10 N 15.698822 14.237264 13.665013 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830940 15.431816 12 C 1.321305 2.197955 1.339576 7.200839 14.602661 13 C 3.608948 2.433212 1.453655 4.892257 12.323711 14 C 4.483190 2.890337 2.442518 3.774901 11.368316 15 C 4.964558 3.795855 3.315033 3.604267 10.971825 16 C 5.587178 4.289735 4.231783 4.024578 11.128622 17 C 6.168137 5.235854 5.155993 4.838927 11.391328 18 C 6.431881 5.899148 5.522102 5.126778 11.274996 19 C 5.688345 5.399740 4.754701 5.073138 11.463744 20 C 4.802533 4.315976 3.553869 4.522289 11.463123 21 C 5.792967 4.353257 3.768780 2.409295 9.945579 22 C 7.090660 5.402205 5.044668 1.299105 8.870257 23 C 9.187260 7.247408 7.169114 2.303203 7.766190 24 C 9.310067 7.570345 7.251762 1.377652 6.860294 25 C 10.641121 8.983553 8.579175 2.458622 5.385850 26 C 11.817304 10.044951 9.752069 3.743089 4.826389 27 C 13.052227 11.344986 10.983860 4.878467 3.505832 28 C 13.232859 11.694426 11.182832 5.072183 2.591206 29 C 12.202509 10.805755 10.184528 4.219951 3.506280 30 C 10.875395 9.433792 8.845824 2.835799 4.827455 31 C 14.591874 13.099001 12.550746 6.472170 1.157526 32 H 2.150521 2.099984 3.132929 8.589194 16.196249 33 H 2.149191 3.226975 2.128950 7.345692 14.520850 34 H 5.902456 4.280874 4.497686 4.101678 11.203263 35 H 7.463924 6.980641 6.605418 5.586034 11.055744 36 H 6.046472 4.896414 4.044289 2.566761 9.704608 37 H 10.040477 8.017373 8.055467 3.346273 7.734408 38 H 11.857227 9.960717 9.809704 4.102906 5.626906 39 H 13.960138 12.182615 11.890705 5.843229 3.488312 40 H 12.521694 11.278942 10.552412 4.848550 3.489126 41 H 10.100618 8.806552 8.111314 2.457409 5.644116 42 H 3.934461 3.309120 2.068724 4.954286 12.123441 43 H 4.151327 2.778072 2.083241 5.079183 12.380172 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481928 2.538632 0.000000 14 C 4.070878 3.611973 1.516218 0.000000 15 C 4.720411 4.144177 2.695960 1.568028 0.000000 16 C 5.116119 5.057263 3.898164 2.589649 1.478376 17 C 5.834100 5.739310 4.984115 3.819861 2.449499 18 C 6.396808 5.871447 5.300931 4.368287 2.816579 19 C 5.874144 4.961425 4.502990 3.884630 2.437679 20 C 4.942294 3.921696 3.176061 2.672463 1.468742 21 C 5.500247 4.800076 2.594258 1.467357 1.580395 22 C 6.622995 6.176977 3.871094 2.617110 2.687369 23 C 8.502922 8.397720 6.064536 4.789384 4.902357 24 C 8.808753 8.382771 6.024630 4.833282 4.740770 25 C 10.211153 9.655181 7.301409 6.185112 5.972660 26 C 11.292214 10.882418 8.499443 7.339253 7.181323 27 C 12.584872 12.072711 9.697360 8.585148 8.354892 28 C 12.902896 12.175627 9.859325 8.844171 8.507560 29 C 11.977558 11.100237 8.855151 7.920851 7.522623 30 C 10.613632 9.797187 7.528490 6.552868 6.197493 31 C 14.299353 13.510937 11.215782 10.236604 9.862947 32 H 1.080589 3.137197 4.464568 4.892095 5.500280 33 H 3.150964 1.079889 2.879938 4.054626 4.431482 34 H 5.195464 5.483863 4.174849 2.766728 2.218490 35 H 7.452651 6.918515 6.345356 5.378025 3.813725 36 H 5.973171 4.902598 2.750846 2.174911 2.208851 37 H 9.268203 9.315225 7.001954 5.728533 5.882089 38 H 11.217592 11.003682 8.618669 7.404146 7.349965 39 H 13.432575 13.013954 10.621403 9.482137 9.287110 40 H 12.407876 11.373683 9.223788 8.393312 7.924251 41 H 9.942433 8.981335 6.797561 5.919199 5.502550 42 H 4.148715 2.668300 1.085132 2.174787 2.907817 43 H 3.892975 3.180756 1.092708 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772645 2.378497 1.349031 0.000000 20 C 2.436816 2.723919 2.345356 1.333469 0.000000 21 C 2.638989 3.743036 4.083669 3.662318 2.647692 22 C 3.118497 4.179496 4.711675 4.634067 3.879970 23 C 4.785100 5.670689 6.420045 6.697616 6.157700 24 C 4.861921 5.630210 6.080706 6.236822 5.774340 25 C 6.107126 6.701636 6.966603 7.141368 6.828160 26 C 7.154760 7.721296 8.096218 8.395745 8.118038 27 C 8.359738 8.825004 9.067406 9.361494 9.174357 28 C 8.657903 9.038303 9.058821 9.245228 9.130354 29 C 7.822412 8.191498 8.070606 8.128154 8.011254 30 C 6.521035 6.991188 6.966801 7.000800 6.782277 31 C 10.017365 10.326068 10.263260 10.451486 10.405914 32 H 5.663527 6.312488 7.000453 6.629570 5.798404 33 H 5.513527 6.102878 5.985979 4.898891 3.914073 34 H 1.081342 2.108008 3.394880 3.853821 3.427202 35 H 3.307634 2.181819 1.088659 2.160209 3.324107 36 H 3.477831 4.397211 4.403808 3.725946 2.718603 37 H 5.620958 6.456391 7.292883 7.671621 7.171159 38 H 7.189807 7.816912 8.373332 8.753874 8.426064 39 H 9.206795 9.664235 9.977346 10.338776 10.161081 40 H 8.326526 8.617544 8.320016 8.282472 8.231960 41 H 5.995557 6.455146 6.287868 6.172272 5.937215 42 H 4.304684 5.236433 5.258281 4.251745 2.951545 43 H 4.680524 5.870303 6.284344 5.535450 4.205969 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615456 2.219634 1.365237 0.000000 25 C 4.864294 3.588323 2.539039 1.474583 0.000000 26 C 6.102828 4.727180 3.023613 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269106 2.794645 29 C 6.478543 5.512641 4.953625 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484442 1.398630 31 C 8.822955 7.722896 6.621425 5.702775 4.228325 32 H 6.331460 7.342474 9.050902 9.478807 10.911658 33 H 5.010648 6.458455 8.786976 8.609232 9.786006 34 H 2.952328 3.073057 4.321935 4.696870 6.031554 35 H 4.930403 5.374485 6.848297 6.425982 7.132682 36 H 1.084756 2.125581 4.475312 3.907887 4.939803 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852665 2.724077 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932082 6.144225 5.894670 4.629254 3.402385 41 H 4.457908 3.726152 4.039144 2.673909 2.143539 42 H 2.759942 4.148497 6.475200 6.207037 7.351452 43 H 3.058115 4.073785 6.035788 6.087848 7.361713 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406282 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717609 32 H 11.926115 13.247651 13.643675 12.776299 11.401882 33 H 11.074103 12.194450 12.175031 11.023316 9.775569 34 H 6.936837 8.213814 8.682462 7.986647 6.666525 35 H 8.197665 9.056082 8.980393 8.024354 7.046531 36 H 6.270716 7.329773 7.304839 6.205641 4.916481 37 H 2.911655 4.247229 5.289109 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631953 9.740307 9.747651 8.640826 7.374791 43 H 8.487843 9.693720 9.917518 8.980637 7.666733 31 32 33 34 35 31 C 0.000000 32 H 15.054343 0.000000 33 H 13.461822 4.166409 0.000000 34 H 10.072745 5.610055 6.085710 0.000000 35 H 10.099177 8.022433 6.978590 4.187793 0.000000 36 H 8.618910 6.900819 4.882188 3.961369 5.185147 37 H 6.628381 9.737050 9.759604 5.032191 7.665984 38 H 4.579107 11.772849 11.295701 6.812266 8.525460 39 H 2.673611 14.052482 13.176720 8.981268 9.940953 40 H 2.673770 13.255156 11.196345 8.609972 8.218301 41 H 4.593537 10.782907 8.885327 6.287655 6.417490 42 H 11.050191 5.198669 2.576495 4.789662 6.249064 43 H 11.272971 4.796780 3.545914 4.768877 7.314007 36 37 38 39 40 36 H 0.000000 37 H 5.545750 0.000000 38 H 6.634079 2.243045 0.000000 39 H 8.333350 4.693582 2.450806 0.000000 40 H 6.514241 6.336644 4.950920 4.297965 0.000000 41 H 4.097762 4.789958 4.289936 4.949507 2.475359 42 H 2.495239 7.476679 8.882307 10.717238 8.887325 43 H 3.194525 6.906366 8.551606 10.578297 9.394835 41 42 43 41 H 0.000000 42 H 6.536296 0.000000 43 H 7.010374 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202185 0.0637651 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4146568736 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000023 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2934. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1031 316. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2934. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2841 561. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001042 0.000000170 -0.000000416 2 9 0.000000595 0.000001890 -0.000000502 3 9 0.000001599 0.000000089 0.000000604 4 8 -0.000000375 0.000000195 -0.000000328 5 1 -0.000000348 0.000000041 -0.000000101 6 7 0.000000838 -0.000000109 0.000000672 7 7 0.000000047 -0.000000386 -0.000000066 8 7 0.000000493 -0.000000244 0.000000517 9 7 -0.000000088 -0.000000273 -0.000000239 10 7 -0.000000562 -0.000000776 -0.000000539 11 6 0.000000329 0.000000128 0.000000186 12 6 0.000001026 -0.000000415 0.000000183 13 6 0.000000096 -0.000000654 0.000000474 14 6 -0.000000346 -0.000000304 0.000000140 15 6 0.000000620 0.000000277 -0.000000011 16 6 0.000000421 0.000001036 -0.000000134 17 6 0.000000730 0.000001164 -0.000000101 18 6 0.000001426 0.000001361 0.000000113 19 6 0.000001604 0.000000854 0.000000367 20 6 0.000000600 0.000000050 0.000000552 21 6 0.000000183 -0.000000229 0.000000113 22 6 -0.000000268 -0.000000103 -0.000000150 23 6 -0.000001092 0.000000005 -0.000000776 24 6 -0.000000871 -0.000000155 -0.000000083 25 6 -0.000000663 -0.000000154 -0.000000207 26 6 -0.000001182 -0.000000083 -0.000000636 27 6 -0.000001178 -0.000000098 -0.000000334 28 6 -0.000000737 -0.000000512 -0.000000163 29 6 -0.000000205 -0.000000442 0.000000162 30 6 -0.000000220 -0.000000612 0.000000017 31 6 -0.000000750 -0.000000257 0.000000400 32 1 0.000000191 0.000000347 0.000000002 33 1 0.000001219 -0.000000630 0.000000928 34 1 -0.000000083 0.000000956 -0.000000435 35 1 0.000001507 0.000001560 0.000000094 36 1 0.000000382 -0.000000609 0.000000439 37 1 -0.000001642 0.000000153 -0.000000777 38 1 -0.000001590 -0.000000016 -0.000000772 39 1 -0.000001531 -0.000000105 -0.000000685 40 1 0.000000142 -0.000000689 0.000000348 41 1 0.000000135 -0.000000472 0.000000201 42 1 0.000000620 -0.000000839 0.000000619 43 1 -0.000000027 -0.000001107 0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001890 RMS 0.000000667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000508 RMS 0.000000081 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= 4.14D-11 DEPred=-1.99D-11 R=-2.08D+00 Trust test=-2.08D+00 RLast= 5.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00268 0.00308 0.00428 0.00813 0.01031 Eigenvalues --- 0.01224 0.01536 0.01579 0.01695 0.01833 Eigenvalues --- 0.01876 0.01977 0.02049 0.02079 0.02116 Eigenvalues --- 0.02138 0.02170 0.02181 0.02195 0.02220 Eigenvalues --- 0.02228 0.02235 0.02288 0.02356 0.02448 Eigenvalues --- 0.02518 0.02571 0.02598 0.02658 0.02866 Eigenvalues --- 0.03655 0.03994 0.04478 0.05527 0.05656 Eigenvalues --- 0.05926 0.05988 0.06612 0.06732 0.07592 Eigenvalues --- 0.07793 0.08734 0.09194 0.10540 0.12677 Eigenvalues --- 0.13325 0.14750 0.15781 0.15896 0.15972 Eigenvalues --- 0.15999 0.16008 0.16023 0.16055 0.16134 Eigenvalues --- 0.16921 0.17851 0.20111 0.20946 0.21638 Eigenvalues --- 0.22027 0.22550 0.22913 0.23337 0.24014 Eigenvalues --- 0.24160 0.24367 0.24606 0.24683 0.24997 Eigenvalues --- 0.25274 0.25905 0.26350 0.27711 0.28602 Eigenvalues --- 0.29581 0.29836 0.31049 0.32001 0.32468 Eigenvalues --- 0.33173 0.33967 0.34509 0.35055 0.35165 Eigenvalues --- 0.35349 0.35392 0.35431 0.35480 0.35547 Eigenvalues --- 0.35616 0.35753 0.35890 0.36009 0.36060 Eigenvalues --- 0.36157 0.36266 0.36754 0.41024 0.42480 Eigenvalues --- 0.42758 0.44233 0.44610 0.46058 0.46790 Eigenvalues --- 0.46922 0.48184 0.48413 0.49392 0.50116 Eigenvalues --- 0.51326 0.51824 0.52475 0.52836 0.53944 Eigenvalues --- 0.55489 0.56749 0.57246 0.59526 0.60788 Eigenvalues --- 0.65020 0.67703 1.42866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-8.48296615D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67763996D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001326 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 -0.00000 0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49690 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 -0.00000 0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 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R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64456 -0.00000 0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 0.00000 0.00000 2.70926 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79617 -0.00000 0.00000 -0.00000 -0.00000 1.79617 A5 1.90787 -0.00000 0.00000 0.00000 0.00000 1.90787 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99788 0.00000 0.00000 0.00000 0.00000 1.99788 A10 2.15941 -0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 -0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88966 -0.00000 0.00000 0.00000 0.00000 1.88966 A17 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A18 1.96153 -0.00000 0.00000 0.00000 0.00000 1.96153 A19 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A20 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A21 1.97114 0.00000 0.00000 0.00000 0.00000 1.97114 A22 2.00502 -0.00000 0.00000 0.00000 0.00000 2.00502 A23 2.00656 0.00000 0.00000 0.00000 0.00000 2.00656 A24 2.12703 0.00000 0.00000 -0.00000 -0.00000 2.12703 A25 2.10828 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.18930 A45 2.02629 0.00000 0.00000 -0.00000 -0.00000 2.02629 A46 2.14644 -0.00000 0.00000 -0.00000 -0.00000 2.14644 A47 1.92981 0.00000 0.00000 0.00000 0.00000 1.92981 A48 1.94080 -0.00000 0.00000 -0.00000 -0.00000 1.94080 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19489 0.00000 0.00000 0.00000 0.00000 2.19489 A51 2.09906 -0.00000 0.00000 -0.00000 -0.00000 2.09906 A52 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A53 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A54 2.24915 -0.00000 0.00000 -0.00000 -0.00000 2.24915 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07772 -0.00000 0.00000 -0.00000 -0.00000 2.07772 A57 2.21202 0.00000 0.00000 0.00000 0.00000 2.21202 A58 2.12018 0.00000 0.00000 0.00000 0.00000 2.12018 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07434 -0.00000 0.00000 -0.00000 -0.00000 2.07434 A61 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A62 2.10157 -0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.07288 0.00000 0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A67 2.09400 -0.00000 0.00000 -0.00000 -0.00000 2.09400 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09017 0.00000 0.00000 -0.00000 -0.00000 2.09017 A71 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A72 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 0.00000 -0.00000 -0.00000 2.07645 A75 2.09790 -0.00000 0.00000 0.00000 0.00000 2.09790 A76 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A77 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00920 0.00000 0.00000 0.00000 0.00000 0.00920 D2 3.12517 0.00000 0.00000 0.00001 0.00001 3.12517 D3 -0.00783 -0.00000 0.00000 -0.00000 -0.00000 -0.00783 D4 3.14006 -0.00000 0.00000 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0.00000 0.00000 0.00000 2.45032 D42 -0.07523 0.00000 0.00000 -0.00000 -0.00000 -0.07523 D43 0.10053 -0.00000 0.00000 -0.00000 -0.00000 0.10052 D44 2.67384 -0.00000 0.00000 -0.00000 -0.00000 2.67384 D45 -2.36174 -0.00000 0.00000 -0.00000 -0.00000 -2.36174 D46 0.21157 -0.00000 0.00000 -0.00000 -0.00000 0.21157 D47 -2.85263 -0.00000 0.00000 0.00000 0.00000 -2.85263 D48 0.30340 -0.00000 0.00000 0.00000 0.00000 0.30340 D49 -0.25728 0.00000 0.00000 0.00000 0.00000 -0.25728 D50 2.89875 0.00000 0.00000 0.00000 0.00000 2.89876 D51 2.32185 0.00000 0.00000 0.00000 0.00000 2.32185 D52 -0.80530 0.00000 0.00000 0.00000 0.00000 -0.80530 D53 0.03047 -0.00000 0.00000 -0.00001 -0.00001 0.03046 D54 3.04217 -0.00000 0.00000 -0.00000 -0.00000 3.04216 D55 -2.52105 -0.00000 0.00000 -0.00001 -0.00001 -2.52106 D56 0.49065 -0.00000 0.00000 -0.00000 -0.00000 0.49064 D57 1.19109 -0.00000 0.00000 -0.00001 -0.00001 1.19109 D58 -2.08039 0.00000 0.00000 -0.00000 -0.00000 -2.08039 D59 -0.21495 -0.00000 0.00000 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0.00015 D96 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14150 D97 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D100 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00024 D101 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D103 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D104 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D105 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.077720D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733287 5.276104 7.319219 2 9 0 -1.124136 7.878237 3.771843 3 9 0 3.834218 9.718512 3.961282 4 8 0 3.139193 5.677384 4.877623 5 1 0 3.376308 5.429700 3.957927 6 7 0 5.318347 7.406742 0.969480 7 7 0 4.494925 6.002096 2.518936 8 7 0 4.996976 7.113160 3.110067 9 7 0 2.017030 7.547525 8.471827 10 7 0 -0.448349 9.374289 15.437610 11 6 0 4.707978 6.228378 1.237031 12 6 0 5.478121 7.936547 2.169324 13 6 0 4.934107 7.260041 4.554915 14 6 0 3.530506 6.987244 5.059299 15 6 0 2.380844 8.044479 4.920574 16 6 0 1.044653 7.520192 4.566583 17 6 0 0.090929 8.347705 4.105474 18 6 0 0.283506 9.778229 4.193662 19 6 0 1.558962 10.217517 4.182535 20 6 0 2.589601 9.395830 4.384409 21 6 0 3.039712 7.615082 6.291400 22 6 0 2.290633 6.927848 7.363307 23 6 0 1.090249 5.482053 8.895672 24 6 0 1.333309 6.743643 9.357393 25 6 0 0.942633 7.293549 10.668640 26 6 0 0.246417 6.522529 11.606318 27 6 0 -0.113460 7.052240 12.832463 28 6 0 0.221004 8.374233 13.142789 29 6 0 0.916229 9.154745 12.215230 30 6 0 1.270978 8.614274 10.991193 31 6 0 -0.149440 8.927609 14.412429 32 1 0 4.413034 5.519293 0.476847 33 1 0 5.925013 8.892400 2.399096 34 1 0 0.837741 6.466624 4.694969 35 1 0 -0.579361 10.398459 4.430204 36 1 0 3.646781 8.420252 6.691231 37 1 0 0.580751 4.667180 9.387389 38 1 0 -0.020646 5.496341 11.382902 39 1 0 -0.652597 6.446854 13.551683 40 1 0 1.175277 10.179266 12.456023 41 1 0 1.809438 9.212486 10.267283 42 1 0 5.278835 8.256621 4.810852 43 1 0 5.595464 6.522505 5.016066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245935 0.000000 3 F 5.951860 5.292237 0.000000 4 O 2.845872 4.923665 4.201602 0.000000 5 H 3.744516 5.126788 4.313189 0.981536 0.000000 6 N 7.596806 7.041387 4.061749 4.797184 4.075663 7 N 5.585376 6.055041 4.040872 2.739863 1.910401 8 N 5.634128 6.204135 2.977320 2.938888 2.485853 9 N 2.562883 5.662698 5.325445 4.204162 5.167989 10 N 9.352161 11.780704 12.254181 11.749505 12.726779 11 C 6.837296 6.569692 4.512874 4.002323 3.132811 12 C 6.900954 6.794208 3.014785 4.231937 3.728404 13 C 4.671470 6.139843 2.757940 2.414676 2.476546 14 C 3.356373 4.910917 2.959343 1.379081 1.913828 15 C 3.719776 3.692168 2.415558 2.485976 2.958836 16 C 3.617617 2.337403 3.602870 2.807096 3.190178 17 C 4.739222 1.344653 3.988999 4.125378 4.396617 18 C 5.669224 2.401948 3.558809 5.043776 5.341413 19 C 5.855488 3.583282 2.339818 4.857271 5.126050 20 C 5.130158 4.058346 1.353599 3.791062 4.065831 21 C 2.869491 4.873915 3.238071 2.400695 3.214699 22 C 1.743800 5.046038 4.663071 2.909010 3.875533 23 C 1.714968 6.074440 7.058693 4.514537 5.441520 24 C 2.543188 6.206827 6.649992 4.946358 5.920686 25 C 3.989215 7.223518 7.696126 6.400995 7.377695 26 C 4.705696 8.068169 9.029573 7.372771 8.335969 27 C 6.079555 9.154156 10.069310 8.703416 9.673082 28 C 6.767523 9.479981 9.958035 9.170703 10.148296 29 C 6.299394 8.779712 8.772693 8.418674 9.386746 30 C 4.984025 7.641815 7.563675 7.035005 8.002547 31 C 8.197059 10.736540 11.212561 10.596773 11.574234 32 H 7.352431 6.861622 5.487236 4.584157 3.633282 33 H 7.406468 7.252824 2.737574 4.923435 4.573416 34 H 3.017620 2.587232 4.482404 2.439866 2.839501 35 H 6.319278 2.661154 4.490200 6.026307 6.368590 36 H 3.733831 5.619454 3.028735 3.327183 4.060481 37 H 2.444679 6.689685 8.095903 5.282436 6.154319 38 H 4.431513 8.051046 9.368412 7.234364 8.165415 39 H 6.775449 9.895276 11.082015 9.497846 10.454992 40 H 7.123140 9.273458 8.913074 9.030839 9.981010 41 H 4.918535 7.250988 6.642398 6.581309 7.521472 42 H 5.267476 6.497750 2.223919 3.351864 3.512630 43 H 4.666309 6.967002 3.798554 2.601281 2.690452 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197788 6.630627 6.149570 0.000000 10 N 15.698815 14.237266 13.665013 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431814 12 C 1.321305 2.197955 1.339577 7.200835 14.602655 13 C 3.608948 2.433211 1.453655 4.892257 12.323713 14 C 4.483188 2.890339 2.442518 3.774900 11.368316 15 C 4.964552 3.795857 3.315032 3.604264 10.971817 16 C 5.587171 4.289737 4.231781 4.024574 11.128610 17 C 6.168126 5.235853 5.155990 4.838924 11.391312 18 C 6.431868 5.899147 5.522098 5.126776 11.274978 19 C 5.688335 5.399742 4.754699 5.073136 11.463727 20 C 4.802527 4.315979 3.553869 4.522284 11.463108 21 C 5.792963 4.353258 3.768778 2.409295 9.945578 22 C 7.090657 5.402207 5.044669 1.299105 8.870257 23 C 9.187261 7.247414 7.169118 2.303202 7.766192 24 C 9.310065 7.570349 7.251764 1.377653 6.860295 25 C 10.641118 8.983557 8.579176 2.458622 5.385850 26 C 11.817302 10.044957 9.752073 3.743090 4.826389 27 C 13.052225 11.344992 10.983863 4.878467 3.505831 28 C 13.232853 11.694429 11.182832 5.072184 2.591206 29 C 12.202502 10.805756 10.184525 4.219951 3.506280 30 C 10.875388 9.433792 8.845821 2.835799 4.827455 31 C 14.591868 13.099004 12.550746 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589194 16.196248 33 H 2.149191 3.226975 2.128950 7.345684 14.520840 34 H 5.902451 4.280876 4.497684 4.101674 11.203253 35 H 7.463910 6.980640 6.605414 5.586035 11.055725 36 H 6.046468 4.896414 4.044287 2.566761 9.704608 37 H 10.040479 8.017381 8.055472 3.346273 7.734410 38 H 11.857228 9.960726 9.809711 4.102907 5.626906 39 H 13.960136 12.182623 11.890710 5.843229 3.488311 40 H 12.521685 11.278940 10.552407 4.848549 3.489127 41 H 10.100609 8.806550 8.111308 2.457408 5.644117 42 H 3.934462 3.309120 2.068724 4.954284 12.123440 43 H 4.151328 2.778069 2.083241 5.079187 12.380182 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070877 3.611971 1.516218 0.000000 15 C 4.720409 4.144171 2.695960 1.568029 0.000000 16 C 5.116116 5.057256 3.898162 2.589647 1.478376 17 C 5.834094 5.739300 4.984113 3.819860 2.449499 18 C 6.396801 5.871436 5.300930 4.368287 2.816579 19 C 5.874140 4.961416 4.502991 3.884632 2.437680 20 C 4.942293 3.921690 3.176062 2.672464 1.468741 21 C 5.500246 4.800072 2.594257 1.467356 1.580396 22 C 6.622996 6.176975 3.871094 2.617111 2.687368 23 C 8.502925 8.397721 6.064541 4.789385 4.902353 24 C 8.808754 8.382769 6.024633 4.833283 4.740766 25 C 10.211153 9.655178 7.301412 6.185113 5.972655 26 C 11.292216 10.882418 8.499449 7.339255 7.181314 27 C 12.584874 12.072709 9.697366 8.585150 8.354883 28 C 12.902895 12.175623 9.859328 8.844171 8.507553 29 C 11.977555 11.100229 8.855149 7.920850 7.522618 30 C 10.613630 9.797180 7.528488 6.552867 6.197490 31 C 14.299352 13.510931 11.215784 10.236604 9.862939 32 H 1.080589 3.137197 4.464567 4.892095 5.500279 33 H 3.150964 1.079889 2.879939 4.054622 4.431473 34 H 5.195462 5.483857 4.174846 2.766725 2.218489 35 H 7.452643 6.918503 6.345357 5.378026 3.813725 36 H 5.973169 4.902593 2.750844 2.174911 2.208852 37 H 9.268208 9.315228 7.001960 5.728536 5.882085 38 H 11.217596 11.003685 8.618679 7.404150 7.349956 39 H 13.432578 13.013954 10.621411 9.482140 9.287100 40 H 12.407871 11.373673 9.223783 8.393309 7.924247 41 H 9.942429 8.981325 6.797554 5.919196 5.502549 42 H 4.148715 2.668301 1.085132 2.174787 2.907816 43 H 3.892973 3.180758 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411875 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638988 3.743037 4.083672 3.662321 2.647692 22 C 3.118494 4.179494 4.711675 4.634067 3.879968 23 C 4.785092 5.670679 6.420035 6.697609 6.157694 24 C 4.861914 5.630202 6.080699 6.236815 5.774333 25 C 6.107117 6.701626 6.966593 7.141359 6.828151 26 C 7.154745 7.721276 8.096197 8.395728 8.118025 27 C 8.359724 8.824983 9.067385 9.361475 9.174342 28 C 8.657892 9.038290 9.058807 9.245214 9.130341 29 C 7.822408 8.191494 8.070602 8.128147 8.011245 30 C 6.521032 6.991187 6.966801 7.000796 6.782270 31 C 10.017354 10.326054 10.263244 10.451470 10.405900 32 H 5.663526 6.312483 7.000446 6.629567 5.798404 33 H 5.513517 6.102864 5.985964 4.898876 3.914062 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477832 4.397214 4.403814 3.725951 2.718605 37 H 5.620948 6.456378 7.292871 7.671613 7.171152 38 H 7.189788 7.816885 8.373305 8.753854 8.426050 39 H 9.206777 9.664209 9.977319 10.338754 10.161064 40 H 8.326524 8.617546 8.320018 8.282468 8.231952 41 H 5.995561 6.455154 6.287878 6.172276 5.937211 42 H 4.304683 5.236433 5.258282 4.251747 2.951547 43 H 4.680523 5.870301 6.284344 5.535452 4.205971 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615457 2.219634 1.365238 0.000000 25 C 4.864293 3.588324 2.539040 1.474583 0.000000 26 C 6.102829 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975517 4.405987 3.776835 2.419854 28 C 7.447345 6.306965 5.211362 4.269107 2.794645 29 C 6.478541 5.512641 4.953626 3.762260 2.420059 30 C 5.120045 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621427 5.702775 4.228325 32 H 6.331459 7.342475 9.050906 9.478809 10.911659 33 H 5.010642 6.458450 8.786974 8.609227 9.786000 34 H 2.952326 3.073053 4.321927 4.696863 6.031547 35 H 4.930408 5.374486 6.848288 6.425976 7.132672 36 H 1.084756 2.125580 4.475313 3.907887 4.939803 37 H 4.931710 3.482991 1.079534 2.208833 2.944551 38 H 6.307000 4.852666 2.724079 2.737088 2.160564 39 H 8.228585 6.869495 5.064267 4.650159 3.401998 40 H 6.932080 6.144224 5.894670 4.629254 3.402385 41 H 4.457905 3.726151 4.039144 2.673908 2.143539 42 H 2.759940 4.148496 6.475202 6.207037 7.351452 43 H 3.058116 4.073788 6.035797 6.087855 7.361721 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384276 0.000000 31 C 3.716904 2.452468 1.433680 2.452534 3.717610 32 H 11.926118 13.247653 13.643675 12.776298 11.401881 33 H 11.074099 12.194445 12.175022 11.023304 9.775558 34 H 6.936825 8.213802 8.682454 7.986644 6.666524 35 H 8.197643 9.056058 8.980379 8.024353 7.046534 36 H 6.270718 7.329774 7.304838 6.205639 4.916478 37 H 2.911657 4.247231 5.289110 5.314835 4.316034 38 H 1.083651 2.128535 3.381991 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631956 9.740310 9.747650 8.640821 7.374785 43 H 8.487857 9.693735 9.917527 8.980640 7.666735 31 32 33 34 35 31 C 0.000000 32 H 15.054342 0.000000 33 H 13.461812 4.166409 0.000000 34 H 10.072736 5.610054 6.085701 0.000000 35 H 10.099160 8.022425 6.978574 4.187793 0.000000 36 H 8.618910 6.900817 4.882181 3.961368 5.185155 37 H 6.628383 9.737055 9.759604 5.032182 7.665971 38 H 4.579107 11.772854 11.295701 6.812249 8.525429 39 H 2.673611 14.052485 13.176716 8.981252 9.940922 40 H 2.673770 13.255153 11.196330 8.609972 8.218307 41 H 4.593538 10.782904 8.885313 6.287659 6.417506 42 H 11.050190 5.198670 2.576495 4.789660 6.249067 43 H 11.272981 4.796778 3.545918 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634083 2.243047 0.000000 39 H 8.333352 4.693584 2.450806 0.000000 40 H 6.514237 6.336645 4.950920 4.297964 0.000000 41 H 4.097757 4.789958 4.289936 4.949507 2.475359 42 H 2.495236 7.476682 8.882314 10.717243 8.887317 43 H 3.194524 6.906377 8.551626 10.578316 9.394834 41 42 43 41 H 0.000000 42 H 6.536287 0.000000 43 H 7.010369 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202188 0.0637651 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4150449654 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 590. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3426 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3179 1018. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000995 0.000000005 -0.000000590 2 9 0.000000612 0.000001922 -0.000000455 3 9 0.000001171 -0.000000232 0.000000683 4 8 -0.000000492 -0.000000115 -0.000000158 5 1 -0.000000430 0.000000079 -0.000000290 6 7 0.000000988 -0.000000154 0.000000247 7 7 0.000000023 0.000000205 0.000000177 8 7 0.000000378 -0.000000533 0.000000207 9 7 -0.000000418 -0.000000211 0.000000170 10 7 -0.000000665 -0.000000493 0.000000165 11 6 0.000000344 -0.000000051 0.000000179 12 6 0.000000805 -0.000000468 0.000001007 13 6 0.000000310 -0.000000661 0.000000293 14 6 0.000000303 -0.000000139 0.000000068 15 6 0.000000456 0.000000288 0.000000231 16 6 0.000000253 0.000000832 -0.000000228 17 6 0.000000830 0.000001474 -0.000000257 18 6 0.000001249 0.000001245 0.000000104 19 6 0.000001413 0.000000669 0.000000419 20 6 0.000001448 0.000000500 0.000000362 21 6 0.000000103 -0.000000226 0.000000176 22 6 -0.000000429 -0.000000176 -0.000000025 23 6 -0.000001183 0.000000126 -0.000000458 24 6 -0.000000614 -0.000000092 -0.000000453 25 6 -0.000000761 -0.000000255 -0.000000300 26 6 -0.000001123 -0.000000150 -0.000000448 27 6 -0.000001114 -0.000000268 -0.000000526 28 6 -0.000000661 -0.000000349 -0.000000126 29 6 -0.000000268 -0.000000545 0.000000059 30 6 -0.000000303 -0.000000336 0.000000041 31 6 -0.000000625 -0.000000624 -0.000000432 32 1 0.000000206 0.000000307 -0.000000082 33 1 0.000001281 -0.000000675 0.000000793 34 1 -0.000000103 0.000000940 -0.000000427 35 1 0.000001536 0.000001595 0.000000101 36 1 0.000000360 -0.000000504 0.000000376 37 1 -0.000001519 0.000000166 -0.000000836 38 1 -0.000001501 0.000000034 -0.000000715 39 1 -0.000001471 -0.000000175 -0.000000640 40 1 0.000000125 -0.000000633 0.000000312 41 1 0.000000061 -0.000000498 0.000000274 42 1 0.000000594 -0.000000868 0.000000635 43 1 -0.000000178 -0.000000954 0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001922 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000406 RMS 0.000000101 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= -6.00D-11 DEPred=-1.08D-11 R= 5.57D+00 Trust test= 5.57D+00 RLast= 4.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00268 0.00308 0.00428 0.00813 0.01031 Eigenvalues --- 0.01224 0.01536 0.01579 0.01695 0.01833 Eigenvalues --- 0.01876 0.01977 0.02049 0.02079 0.02116 Eigenvalues --- 0.02138 0.02170 0.02181 0.02195 0.02220 Eigenvalues --- 0.02228 0.02235 0.02288 0.02356 0.02448 Eigenvalues --- 0.02518 0.02571 0.02598 0.02658 0.02866 Eigenvalues --- 0.03655 0.03994 0.04478 0.05527 0.05656 Eigenvalues --- 0.05926 0.05988 0.06612 0.06732 0.07592 Eigenvalues --- 0.07793 0.08734 0.09194 0.10540 0.12677 Eigenvalues --- 0.13325 0.14750 0.15781 0.15896 0.15972 Eigenvalues --- 0.15999 0.16008 0.16023 0.16055 0.16134 Eigenvalues --- 0.16921 0.17851 0.20111 0.20946 0.21638 Eigenvalues --- 0.22027 0.22550 0.22913 0.23337 0.24014 Eigenvalues --- 0.24160 0.24367 0.24606 0.24683 0.24997 Eigenvalues --- 0.25274 0.25905 0.26350 0.27711 0.28602 Eigenvalues --- 0.29581 0.29836 0.31049 0.32001 0.32468 Eigenvalues --- 0.33173 0.33967 0.34509 0.35055 0.35165 Eigenvalues --- 0.35349 0.35392 0.35431 0.35480 0.35547 Eigenvalues --- 0.35616 0.35753 0.35890 0.36009 0.36060 Eigenvalues --- 0.36157 0.36266 0.36754 0.41024 0.42480 Eigenvalues --- 0.42758 0.44233 0.44610 0.46058 0.46790 Eigenvalues --- 0.46922 0.48184 0.48413 0.49392 0.50116 Eigenvalues --- 0.51326 0.51824 0.52475 0.52836 0.53944 Eigenvalues --- 0.55489 0.56749 0.57246 0.59526 0.60788 Eigenvalues --- 0.65020 0.67703 1.42866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-2.20558780D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67763988D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003305 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 -0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 -0.00000 0.00000 0.00000 0.00000 2.54103 R4 2.55793 -0.00000 0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49690 0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 -0.00000 0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 -0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96314 0.00000 0.00000 -0.00000 -0.00000 2.96314 R22 2.77290 0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98652 0.00000 0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 -0.00000 0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 -0.00000 0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 0.00000 0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 -0.00000 0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57993 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 -0.00000 0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 -0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 -0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 -0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79617 0.00000 0.00000 0.00000 0.00000 1.79617 A5 1.90787 0.00000 0.00000 0.00000 0.00000 1.90787 A6 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 -0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 -0.00000 0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 -0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93104 0.00000 0.00000 -0.00000 -0.00000 1.93104 A16 1.88966 -0.00000 0.00000 -0.00000 -0.00000 1.88966 A17 1.90191 -0.00000 0.00000 0.00000 0.00000 1.90191 A18 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A19 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A20 1.90505 0.00000 0.00000 -0.00000 -0.00000 1.90505 A21 1.97114 -0.00000 0.00000 -0.00000 -0.00000 1.97114 A22 2.00502 0.00000 0.00000 -0.00000 -0.00000 2.00502 A23 2.00656 0.00000 0.00000 -0.00000 -0.00000 2.00656 A24 2.12703 -0.00000 0.00000 0.00000 0.00000 2.12703 A25 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A26 2.03169 0.00000 0.00000 0.00000 0.00000 2.03169 A27 2.15130 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94695 -0.00000 0.00000 -0.00000 -0.00000 1.94695 A29 2.08076 0.00000 0.00000 0.00000 0.00000 2.08076 A30 2.10293 -0.00000 0.00000 -0.00000 -0.00000 2.10293 A31 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A32 2.08294 0.00000 0.00000 0.00000 0.00000 2.08294 A33 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10749 -0.00000 0.00000 -0.00000 -0.00000 2.10749 A35 2.07241 -0.00000 0.00000 -0.00000 -0.00000 2.07240 A36 2.08697 0.00000 0.00000 0.00000 0.00000 2.08697 A37 2.03479 -0.00000 0.00000 -0.00000 -0.00000 2.03479 A38 2.06153 0.00000 0.00000 0.00000 0.00000 2.06154 A39 2.17201 -0.00000 0.00000 0.00000 0.00000 2.17201 A40 2.12803 0.00000 0.00000 0.00000 0.00000 2.12804 A41 2.05346 -0.00000 0.00000 0.00000 0.00000 2.05346 A42 2.11350 0.00000 0.00000 0.00000 0.00000 2.11350 A43 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A44 2.18930 -0.00000 0.00000 -0.00000 -0.00000 2.18929 A45 2.02629 0.00000 0.00000 0.00000 0.00000 2.02629 A46 2.14644 0.00000 0.00000 0.00000 0.00000 2.14644 A47 1.92981 -0.00000 0.00000 -0.00000 -0.00000 1.92981 A48 1.94080 0.00000 0.00000 -0.00000 -0.00000 1.94080 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19489 -0.00000 0.00000 -0.00000 -0.00000 2.19489 A51 2.09906 0.00000 0.00000 0.00000 0.00000 2.09906 A52 1.93382 0.00000 0.00000 -0.00000 -0.00000 1.93382 A53 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A54 2.24915 0.00000 0.00000 0.00000 0.00000 2.24915 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99345 A56 2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 A57 2.21202 -0.00000 0.00000 -0.00000 -0.00000 2.21202 A58 2.12018 -0.00000 0.00000 -0.00000 -0.00000 2.12018 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07434 0.00000 0.00000 0.00000 0.00000 2.07434 A61 2.10873 0.00000 0.00000 -0.00000 -0.00000 2.10873 A62 2.10157 0.00000 0.00000 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-2.56369 D41 2.45032 -0.00000 0.00000 -0.00000 -0.00000 2.45032 D42 -0.07523 -0.00000 0.00000 -0.00000 -0.00000 -0.07523 D43 0.10052 0.00000 0.00000 0.00001 0.00001 0.10053 D44 2.67384 0.00000 0.00000 0.00000 0.00000 2.67384 D45 -2.36174 0.00000 0.00000 0.00001 0.00001 -2.36174 D46 0.21157 0.00000 0.00000 0.00000 0.00000 0.21157 D47 -2.85263 0.00000 0.00000 -0.00000 -0.00000 -2.85263 D48 0.30340 0.00000 0.00000 0.00000 0.00000 0.30340 D49 -0.25728 -0.00000 0.00000 -0.00000 -0.00000 -0.25728 D50 2.89876 -0.00000 0.00000 -0.00000 -0.00000 2.89875 D51 2.32185 -0.00000 0.00000 -0.00000 -0.00000 2.32185 D52 -0.80530 -0.00000 0.00000 -0.00000 -0.00000 -0.80530 D53 0.03046 0.00000 0.00000 0.00001 0.00001 0.03047 D54 3.04216 -0.00000 0.00000 0.00000 0.00000 3.04217 D55 -2.52106 0.00000 0.00000 0.00001 0.00001 -2.52105 D56 0.49064 0.00000 0.00000 0.00001 0.00001 0.49065 D57 1.19109 0.00000 0.00000 0.00001 0.00001 1.19109 D58 -2.08039 -0.00000 0.00000 0.00000 0.00000 -2.08039 D59 -0.21496 0.00000 0.00000 0.00001 0.00001 -0.21495 D60 -2.56676 0.00000 0.00000 0.00000 0.00000 -2.56675 D61 2.31333 0.00000 0.00000 0.00001 0.00001 2.31334 D62 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D63 3.13311 0.00000 0.00000 0.00000 0.00000 3.13312 D64 -0.20402 -0.00000 0.00000 0.00000 0.00000 -0.20402 D65 -0.02306 0.00000 0.00000 -0.00000 -0.00000 -0.02306 D66 2.92299 -0.00000 0.00000 -0.00000 -0.00000 2.92299 D67 -2.84909 0.00000 0.00000 0.00000 0.00000 -2.84909 D68 0.46852 -0.00000 0.00000 0.00000 0.00000 0.46852 D69 0.48412 0.00000 0.00000 0.00000 0.00000 0.48412 D70 -2.48146 0.00000 0.00000 0.00000 0.00000 -2.48146 D71 -0.25695 -0.00000 0.00000 -0.00000 -0.00000 -0.25695 D72 2.69625 0.00000 0.00000 -0.00000 -0.00000 2.69625 D73 2.76717 -0.00000 0.00000 -0.00001 -0.00001 2.76717 D74 -0.24004 -0.00000 0.00000 -0.00000 -0.00000 -0.24004 D75 -0.09100 0.00000 0.00000 -0.00001 -0.00001 -0.09101 D76 3.02348 -0.00000 0.00000 -0.00002 -0.00002 3.02347 D77 1.24801 0.00000 0.00000 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D96 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14123 -0.00000 0.00000 -0.00001 -0.00001 3.14123 D100 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D101 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D104 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D105 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 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 0.000179 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.380805D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733256 5.276117 7.319209 2 9 0 -1.124135 7.878257 3.771811 3 9 0 3.834225 9.718504 3.961269 4 8 0 3.139180 5.677387 4.877628 5 1 0 3.376287 5.429706 3.957928 6 7 0 5.318382 7.406724 0.969493 7 7 0 4.494909 6.002099 2.518942 8 7 0 4.996978 7.113152 3.110077 9 7 0 2.017018 7.547531 8.471826 10 7 0 -0.448320 9.374271 15.437630 11 6 0 4.707983 6.228375 1.237039 12 6 0 5.478154 7.936527 2.169339 13 6 0 4.934102 7.260037 4.554925 14 6 0 3.530497 6.987247 5.059301 15 6 0 2.380839 8.044484 4.920566 16 6 0 1.044647 7.520202 4.566565 17 6 0 0.090930 8.347720 4.105450 18 6 0 0.283513 9.778242 4.193639 19 6 0 1.558971 10.217522 4.182518 20 6 0 2.589607 9.395832 4.384397 21 6 0 3.039695 7.615090 6.291397 22 6 0 2.290613 6.927857 7.363303 23 6 0 1.090225 5.482063 8.895665 24 6 0 1.333296 6.743649 9.357391 25 6 0 0.942630 7.293549 10.668643 26 6 0 0.246465 6.522510 11.606342 27 6 0 -0.113406 7.052216 12.832491 28 6 0 0.221015 8.374224 13.142800 29 6 0 0.916190 9.154755 12.215220 30 6 0 1.270932 8.614289 10.991179 31 6 0 -0.149421 8.927594 14.412445 32 1 0 4.413032 5.519295 0.476853 33 1 0 5.925066 8.892369 2.399113 34 1 0 0.837729 6.466635 4.694951 35 1 0 -0.579352 10.398477 4.430177 36 1 0 3.646763 8.420260 6.691230 37 1 0 0.580721 4.667191 9.387379 38 1 0 -0.020560 5.496308 11.382942 39 1 0 -0.652503 6.446814 13.551728 40 1 0 1.175207 10.179287 12.456001 41 1 0 1.809355 9.212516 10.267255 42 1 0 5.278834 8.256615 4.810860 43 1 0 5.595452 6.522499 5.016082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245935 0.000000 3 F 5.951860 5.292233 0.000000 4 O 2.845867 4.923669 4.201598 0.000000 5 H 3.744509 5.126776 4.313178 0.981536 0.000000 6 N 7.596809 7.041402 4.061744 4.797191 4.075669 7 N 5.585368 6.055023 4.040850 2.739861 1.910401 8 N 5.634126 6.204136 2.977311 2.938890 2.485857 9 N 2.562883 5.662716 5.325457 4.204158 5.167985 10 N 9.352160 11.780751 12.254205 11.749500 12.726773 11 C 6.837293 6.569686 4.512857 4.002326 3.132814 12 C 6.900957 6.794227 3.014789 4.231943 3.728412 13 C 4.671469 6.139845 2.757937 2.414676 2.476551 14 C 3.356371 4.910919 2.959339 1.379082 1.913828 15 C 3.719772 3.692169 2.415559 2.485975 2.958826 16 C 3.617616 2.337403 3.602868 2.807098 3.190165 17 C 4.739221 1.344653 3.988996 4.125380 4.396605 18 C 5.669221 2.401948 3.558809 5.043778 5.341402 19 C 5.855484 3.583280 2.339818 4.857270 5.126038 20 C 5.130157 4.058346 1.353598 3.791061 4.065821 21 C 2.869491 4.873915 3.238074 2.400695 3.214697 22 C 1.743800 5.046045 4.663076 2.909007 3.875528 23 C 1.714969 6.074456 7.058699 4.514531 5.441513 24 C 2.543188 6.206851 6.650003 4.946353 5.920680 25 C 3.989215 7.223551 7.696142 6.400990 7.377689 26 C 4.705694 8.068238 9.029593 7.372763 8.335961 27 C 6.079553 9.154225 10.069333 8.703408 9.673074 28 C 6.767522 9.480023 9.958057 9.170697 10.148290 29 C 6.299393 8.779722 8.772711 8.418672 9.386742 30 C 4.984025 7.641817 7.563690 7.035002 8.002544 31 C 8.197058 10.736585 11.212584 10.596767 11.574228 32 H 7.352426 6.861608 5.487215 4.584159 3.633284 33 H 7.406476 7.252858 2.737598 4.923444 4.573425 34 H 3.017620 2.587232 4.482402 2.439870 2.839490 35 H 6.319275 2.661155 4.490200 6.026308 6.368578 36 H 3.733832 5.619452 3.028740 3.327183 4.060482 37 H 2.444679 6.689699 8.095908 5.282430 6.154311 38 H 4.431510 8.051141 9.368433 7.234353 8.165405 39 H 6.775447 9.895365 11.082040 9.497837 10.454982 40 H 7.123141 9.273449 8.913090 9.030838 9.981008 41 H 4.918537 7.250958 6.642408 6.581310 7.521471 42 H 5.267476 6.497752 2.223920 3.351864 3.512634 43 H 4.666307 6.967003 3.798552 2.601280 2.690461 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197794 6.630621 6.149570 0.000000 10 N 15.698824 14.237259 13.665010 7.611655 0.000000 11 C 1.353763 1.319044 2.091559 7.830939 15.431815 12 C 1.321305 2.197955 1.339576 7.200842 14.602662 13 C 3.608948 2.433212 1.453656 4.892254 12.323706 14 C 4.483193 2.890333 2.442518 3.774900 11.368315 15 C 4.964562 3.795843 3.315032 3.604272 10.971832 16 C 5.587183 4.289720 4.231781 4.024589 11.128638 17 C 6.168139 5.235835 5.155990 4.838942 11.391352 18 C 6.431883 5.899129 5.522098 5.126792 11.275021 19 C 5.688346 5.399723 4.754696 5.073148 11.463762 20 C 4.802534 4.315961 3.553866 4.522295 11.463133 21 C 5.792969 4.353252 3.768780 2.409295 9.945579 22 C 7.090663 5.402201 5.044668 1.299105 8.870257 23 C 9.187265 7.247407 7.169115 2.303203 7.766190 24 C 9.310070 7.570342 7.251761 1.377653 6.860294 25 C 10.641124 8.983549 8.579173 2.458622 5.385850 26 C 11.817307 10.044946 9.752065 3.743089 4.826389 27 C 13.052230 11.344981 10.983855 4.878467 3.505832 28 C 13.232861 11.694422 11.182829 5.072183 2.591206 29 C 12.202511 10.805752 10.184528 4.219951 3.506280 30 C 10.875397 9.433789 8.845825 2.835799 4.827455 31 C 14.591876 13.098997 12.550743 6.472169 1.157526 32 H 2.150522 2.099984 3.132929 8.589192 16.196247 33 H 2.149191 3.226975 2.128950 7.345697 14.520853 34 H 5.902462 4.280862 4.497685 4.101688 11.203277 35 H 7.463926 6.980622 6.605414 5.586050 11.055776 36 H 6.046473 4.896411 4.044289 2.566758 9.704605 37 H 10.040482 8.017373 8.055469 3.346273 7.734408 38 H 11.857230 9.960712 9.809698 4.102906 5.626906 39 H 13.960141 12.182610 11.890700 5.843229 3.488312 40 H 12.521696 11.278939 10.552413 4.848550 3.489126 41 H 10.100620 8.806550 8.111317 2.457410 5.644116 42 H 3.934461 3.309119 2.068723 4.954282 12.123435 43 H 4.151325 2.778078 2.083242 5.079178 12.380164 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481928 2.538632 0.000000 14 C 4.070877 3.611977 1.516217 0.000000 15 C 4.720405 4.144184 2.695961 1.568028 0.000000 16 C 5.116111 5.057272 3.898164 2.589649 1.478377 17 C 5.834088 5.739319 4.984114 3.819861 2.449500 18 C 6.396794 5.871456 5.300931 4.368287 2.816579 19 C 5.874131 4.961433 4.502990 3.884629 2.437679 20 C 4.942284 3.921703 3.176060 2.672462 1.468742 21 C 5.500245 4.800080 2.594258 1.467357 1.580395 22 C 6.622995 6.176981 3.871094 2.617110 2.687370 23 C 8.502923 8.397725 6.064537 4.789384 4.902356 24 C 8.808753 8.382774 6.024628 4.833282 4.740773 25 C 10.211153 9.655184 7.301406 6.185111 5.972666 26 C 11.292215 10.882419 8.499434 7.339251 7.181334 27 C 12.584872 12.072711 9.697352 8.585147 8.354903 28 C 12.902895 12.175629 9.859321 8.844170 8.507567 29 C 11.977556 11.100240 8.855151 7.920851 7.522624 30 C 10.613631 9.797191 7.528492 6.552869 6.197493 31 C 14.299352 13.510938 11.215777 10.236603 9.862954 32 H 1.080589 3.137197 4.464568 4.892093 5.500270 33 H 3.150964 1.079889 2.879938 4.054633 4.431498 34 H 5.195459 5.483871 4.174849 2.766729 2.218490 35 H 7.452637 6.918523 6.345356 5.378025 3.813725 36 H 5.973169 4.902600 2.750847 2.174911 2.208851 37 H 9.268205 9.315230 7.001956 5.728534 5.882087 38 H 11.217593 11.003682 8.618656 7.404144 7.349981 39 H 13.432576 13.013954 10.621392 9.482135 9.287124 40 H 12.407873 11.373686 9.223791 8.393312 7.924248 41 H 9.942431 8.981340 6.797568 5.919201 5.502542 42 H 4.148714 2.668299 1.085132 2.174787 2.907818 43 H 3.892978 3.180752 1.092708 2.117049 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772644 2.378496 1.349031 0.000000 20 C 2.436816 2.723919 2.345356 1.333469 0.000000 21 C 2.638990 3.743037 4.083669 3.662317 2.647691 22 C 3.118500 4.179500 4.711678 4.634068 3.879971 23 C 4.785102 5.670691 6.420046 6.697616 6.157700 24 C 4.861930 5.630222 6.080718 6.236829 5.774345 25 C 6.107138 6.701654 6.966621 7.141381 6.828167 26 C 7.154785 7.721332 8.096255 8.395771 8.118053 27 C 8.359763 8.825040 9.067443 9.361520 9.174372 28 C 8.657918 9.038325 9.058844 9.245244 9.130363 29 C 7.822416 8.191504 8.070612 8.128158 8.011256 30 C 6.521036 6.991190 6.966803 7.000800 6.782277 31 C 10.017380 10.326091 10.263285 10.451503 10.405924 32 H 5.663514 6.312469 7.000433 6.629552 5.798390 33 H 5.513545 6.102898 5.986001 4.898912 3.914092 34 H 1.081342 2.108008 3.394880 3.853820 3.427202 35 H 3.307634 2.181819 1.088659 2.160210 3.324108 36 H 3.477832 4.397211 4.403809 3.725945 2.718602 37 H 5.620956 6.456389 7.292881 7.671619 7.171157 38 H 7.189841 7.816961 8.373381 8.753908 8.426084 39 H 9.206826 9.664280 9.977393 10.338809 10.161100 40 H 8.326523 8.617540 8.320011 8.282467 8.231957 41 H 5.995546 6.455129 6.287849 6.172257 5.937205 42 H 4.304686 5.236434 5.258283 4.251747 2.951547 43 H 4.680524 5.870302 6.284344 5.535450 4.205969 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615456 2.219634 1.365237 0.000000 25 C 4.864294 3.588323 2.539039 1.474583 0.000000 26 C 6.102828 4.727180 3.023613 2.507566 1.399439 27 C 7.283185 5.975516 4.405985 3.776835 2.419854 28 C 7.447346 6.306965 5.211360 4.269106 2.794644 29 C 6.478543 5.512641 4.953625 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484442 1.398630 31 C 8.822955 7.722895 6.621425 5.702774 4.228324 32 H 6.331456 7.342472 9.050902 9.478806 10.911657 33 H 5.010656 6.458462 8.786982 8.609238 9.786011 34 H 2.952329 3.073060 4.321937 4.696879 6.031566 35 H 4.930404 5.374488 6.848299 6.425996 7.132704 36 H 1.084756 2.125580 4.475313 3.907885 4.939800 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852665 2.724077 2.737087 2.160564 39 H 8.228585 6.869494 5.064264 4.650159 3.401998 40 H 6.932082 6.144225 5.894670 4.629254 3.402385 41 H 4.457908 3.726152 4.039144 2.673909 2.143539 42 H 2.759943 4.148497 6.475200 6.207034 7.351447 43 H 3.058117 4.073785 6.035789 6.087844 7.361707 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406282 1.398512 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409046 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452467 1.433680 2.452534 3.717609 32 H 11.926117 13.247652 13.643674 12.776296 11.401879 33 H 11.074105 12.194453 12.175035 11.023322 9.775576 34 H 6.936861 8.213837 8.682476 7.986651 6.666527 35 H 8.197710 9.056128 8.980422 8.024362 7.046533 36 H 6.270711 7.329768 7.304836 6.205641 4.916481 37 H 2.911655 4.247229 5.289108 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631943 9.740297 9.747645 8.640825 7.374791 43 H 8.487827 9.693705 9.917510 8.980638 7.666737 31 32 33 34 35 31 C 0.000000 32 H 15.054341 0.000000 33 H 13.461826 4.166409 0.000000 34 H 10.072759 5.610044 6.085725 0.000000 35 H 10.099208 8.022412 6.978612 4.187793 0.000000 36 H 8.618907 6.900815 4.882194 3.961370 5.185147 37 H 6.628381 9.737051 9.759611 5.032190 7.665981 38 H 4.579107 11.772852 11.295702 6.812299 8.525518 39 H 2.673611 14.052484 13.176721 8.981297 9.941011 40 H 2.673770 13.255151 11.196352 8.609969 8.218294 41 H 4.593537 10.782902 8.885337 6.287646 6.417468 42 H 11.050184 5.198669 2.576494 4.789664 6.249066 43 H 11.272962 4.796784 3.545906 4.768876 7.314007 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634073 2.243044 0.000000 39 H 8.333344 4.693581 2.450806 0.000000 40 H 6.514242 6.336644 4.950920 4.297965 0.000000 41 H 4.097766 4.789959 4.289936 4.949507 2.475359 42 H 2.495240 7.476680 8.882293 10.717225 8.887328 43 H 3.194528 6.906369 8.551583 10.578277 9.394842 41 42 43 41 H 0.000000 42 H 6.536303 0.000000 43 H 7.010388 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202183 0.0637650 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4145094818 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000046 0.000030 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1148. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1088. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1998 1914. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001086 -0.000000010 -0.000000444 2 9 0.000000596 0.000001882 -0.000000495 3 9 0.000001451 0.000000038 0.000000654 4 8 -0.000000399 0.000000163 -0.000000430 5 1 -0.000000304 0.000000004 -0.000000072 6 7 0.000000939 0.000000039 0.000000434 7 7 0.000000123 -0.000000182 -0.000000048 8 7 0.000000522 -0.000000255 0.000000442 9 7 -0.000000251 -0.000000360 -0.000000195 10 7 -0.000000517 -0.000000871 -0.000000707 11 6 0.000000209 -0.000000135 0.000000378 12 6 0.000000933 -0.000000517 0.000000495 13 6 0.000000080 -0.000000603 0.000000322 14 6 -0.000000429 -0.000000384 0.000000111 15 6 0.000000750 0.000000466 -0.000000081 16 6 0.000000286 0.000001066 -0.000000119 17 6 0.000000737 0.000001094 -0.000000104 18 6 0.000001470 0.000001344 0.000000110 19 6 0.000001682 0.000000844 0.000000368 20 6 0.000000656 0.000000149 0.000000465 21 6 0.000000312 -0.000000258 0.000000260 22 6 -0.000000287 0.000000010 -0.000000086 23 6 -0.000000997 0.000000125 -0.000000759 24 6 -0.000000839 -0.000000094 -0.000000126 25 6 -0.000000671 -0.000000153 -0.000000213 26 6 -0.000001122 -0.000000053 -0.000000718 27 6 -0.000001152 -0.000000055 -0.000000301 28 6 -0.000000762 -0.000000548 -0.000000128 29 6 -0.000000233 -0.000000404 0.000000180 30 6 -0.000000259 -0.000000723 -0.000000017 31 6 -0.000000783 -0.000000145 0.000000570 32 1 0.000000200 0.000000364 -0.000000062 33 1 0.000001212 -0.000000631 0.000000907 34 1 -0.000000074 0.000000913 -0.000000450 35 1 0.000001492 0.000001592 0.000000106 36 1 0.000000389 -0.000000594 0.000000451 37 1 -0.000001617 0.000000144 -0.000000797 38 1 -0.000001574 -0.000000011 -0.000000754 39 1 -0.000001516 -0.000000114 -0.000000665 40 1 0.000000120 -0.000000695 0.000000344 41 1 0.000000122 -0.000000465 0.000000185 42 1 0.000000602 -0.000000846 0.000000641 43 1 -0.000000011 -0.000001132 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001882 RMS 0.000000669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000705 RMS 0.000000076 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= 3.18D-12 DEPred=-4.38D-11 R=-7.27D-02 Trust test=-7.27D-02 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00268 0.00308 0.00428 0.00813 0.01031 Eigenvalues --- 0.01224 0.01536 0.01579 0.01695 0.01833 Eigenvalues --- 0.01876 0.01977 0.02049 0.02079 0.02116 Eigenvalues --- 0.02138 0.02170 0.02181 0.02195 0.02220 Eigenvalues --- 0.02228 0.02235 0.02288 0.02356 0.02448 Eigenvalues --- 0.02518 0.02571 0.02598 0.02658 0.02866 Eigenvalues --- 0.03655 0.03994 0.04478 0.05527 0.05656 Eigenvalues --- 0.05926 0.05988 0.06612 0.06732 0.07592 Eigenvalues --- 0.07793 0.08734 0.09194 0.10540 0.12677 Eigenvalues --- 0.13325 0.14750 0.15781 0.15896 0.15972 Eigenvalues --- 0.15999 0.16008 0.16023 0.16055 0.16134 Eigenvalues --- 0.16921 0.17851 0.20111 0.20946 0.21638 Eigenvalues --- 0.22027 0.22550 0.22913 0.23337 0.24014 Eigenvalues --- 0.24160 0.24367 0.24606 0.24683 0.24997 Eigenvalues --- 0.25274 0.25905 0.26350 0.27711 0.28602 Eigenvalues --- 0.29581 0.29836 0.31049 0.32001 0.32468 Eigenvalues --- 0.33173 0.33967 0.34509 0.35055 0.35165 Eigenvalues --- 0.35349 0.35392 0.35431 0.35480 0.35547 Eigenvalues --- 0.35616 0.35753 0.35890 0.36009 0.36060 Eigenvalues --- 0.36157 0.36266 0.36754 0.41024 0.42480 Eigenvalues --- 0.42758 0.44233 0.44610 0.46058 0.46790 Eigenvalues --- 0.46922 0.48184 0.48413 0.49392 0.50116 Eigenvalues --- 0.51326 0.51824 0.52475 0.52836 0.53944 Eigenvalues --- 0.55489 0.56749 0.57246 0.59526 0.60788 Eigenvalues --- 0.65020 0.67703 1.42866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-4.46460037D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67764003D-03 Quartic linear search produced a step of -0.65397. Iteration 1 RMS(Cart)= 0.00002806 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 -0.00000 0.00000 -0.00000 3.24082 R3 2.54103 0.00000 -0.00000 0.00000 0.00000 2.54103 R4 2.55793 0.00000 0.00000 -0.00000 0.00000 2.55793 R5 1.85483 -0.00000 -0.00000 0.00000 -0.00000 1.85483 R6 2.60609 -0.00000 -0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 -0.00000 -0.00000 0.00000 -0.00000 2.49691 R9 2.56053 0.00000 0.00000 -0.00000 0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 0.00000 -0.00000 0.00000 2.53143 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 -0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 -0.00000 -0.00000 0.00000 -0.00000 2.18741 R16 2.04202 -0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04069 0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 0.00000 0.00000 -0.00000 0.00000 2.86524 R19 2.05060 0.00000 -0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 0.00000 0.00000 -0.00000 0.00000 2.06492 R21 2.96314 -0.00000 0.00000 0.00000 0.00000 2.96315 R22 2.77290 -0.00000 -0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 -0.00000 -0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 -0.00000 -0.00000 -0.00000 -0.00000 2.77552 R25 2.98651 0.00000 0.00000 -0.00000 0.00000 2.98651 R26 2.54025 -0.00000 -0.00000 0.00000 0.00000 2.54025 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 0.00000 0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 0.00000 0.00000 0.00000 0.00000 2.05727 R31 2.51989 -0.00000 0.00000 0.00000 0.00000 2.51989 R32 2.79168 -0.00000 -0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 -0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 -0.00000 -0.00000 0.00000 -0.00000 2.64303 R39 2.61407 0.00000 0.00000 -0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 -0.00000 0.00000 2.04780 R41 2.64280 -0.00000 -0.00000 0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 0.00000 0.00000 2.70926 R45 2.61590 0.00000 0.00000 -0.00000 0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 0.00000 2.04566 A1 1.55365 -0.00000 -0.00000 -0.00000 -0.00000 1.55365 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 -0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79617 -0.00000 -0.00000 0.00000 -0.00000 1.79617 A5 1.90787 0.00000 -0.00000 0.00000 0.00000 1.90787 A6 2.09492 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 0.00000 -0.00000 0.00000 1.95486 A9 1.99788 0.00000 0.00000 -0.00000 0.00000 1.99788 A10 2.15941 -0.00000 -0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 0.00000 -0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 0.00000 0.00000 -0.00000 0.00000 2.21201 A14 2.14513 -0.00000 -0.00000 0.00000 -0.00000 2.14513 A15 1.93104 -0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88966 0.00000 0.00000 0.00000 0.00000 1.88966 A17 1.90191 -0.00000 -0.00000 -0.00000 -0.00000 1.90191 A18 1.96153 -0.00000 -0.00000 0.00000 0.00000 1.96153 A19 1.87388 0.00000 0.00000 -0.00000 -0.00000 1.87388 A20 1.90505 0.00000 0.00000 -0.00000 -0.00000 1.90505 A21 1.97114 -0.00000 0.00000 -0.00000 0.00000 1.97114 A22 2.00502 0.00000 0.00000 -0.00000 0.00000 2.00502 A23 2.00656 0.00000 0.00000 0.00000 0.00000 2.00656 A24 2.12703 -0.00000 -0.00000 0.00000 -0.00000 2.12703 A25 2.10828 -0.00000 -0.00000 -0.00000 -0.00000 2.10828 A26 2.03169 -0.00000 -0.00000 -0.00000 -0.00000 2.03169 A27 2.15129 0.00000 0.00000 -0.00000 0.00000 2.15129 A28 1.94695 -0.00000 0.00000 0.00000 0.00000 1.94695 A29 2.08076 -0.00000 -0.00000 -0.00000 -0.00000 2.08076 A30 2.10293 0.00000 0.00000 0.00000 0.00000 2.10293 A31 2.10026 0.00000 0.00000 -0.00000 0.00000 2.10026 A32 2.08294 -0.00000 -0.00000 -0.00000 -0.00000 2.08294 A33 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10749 0.00000 0.00000 -0.00000 -0.00000 2.10749 A35 2.07240 0.00000 0.00000 0.00000 0.00000 2.07241 A36 2.08697 -0.00000 -0.00000 0.00000 -0.00000 2.08697 A37 2.03479 0.00000 0.00000 0.00000 0.00000 2.03479 A38 2.06154 -0.00000 -0.00000 0.00000 -0.00000 2.06154 A39 2.17201 -0.00000 -0.00000 -0.00000 -0.00000 2.17201 A40 2.12804 -0.00000 -0.00000 -0.00000 -0.00000 2.12803 A41 2.05346 0.00000 -0.00000 -0.00000 -0.00000 2.05346 A42 2.11350 -0.00000 -0.00000 0.00000 -0.00000 2.11350 A43 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A44 2.18929 -0.00000 0.00000 -0.00000 0.00000 2.18929 A45 2.02629 0.00000 -0.00000 -0.00000 -0.00000 2.02629 A46 2.14644 -0.00000 -0.00000 -0.00000 -0.00000 2.14644 A47 1.92981 0.00000 0.00000 -0.00000 -0.00000 1.92981 A48 1.94080 -0.00000 0.00000 0.00000 0.00000 1.94080 A49 1.98896 -0.00000 -0.00000 0.00000 0.00000 1.98896 A50 2.19489 0.00000 0.00000 -0.00000 -0.00000 2.19489 A51 2.09906 -0.00000 -0.00000 0.00000 0.00000 2.09906 A52 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A53 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A54 2.24915 -0.00000 -0.00000 0.00000 -0.00000 2.24915 A55 1.99345 -0.00000 -0.00000 0.00000 -0.00000 1.99344 A56 2.07772 -0.00000 -0.00000 0.00000 -0.00000 2.07772 A57 2.21202 0.00000 0.00000 -0.00000 0.00000 2.21202 A58 2.12018 0.00000 0.00000 -0.00000 0.00000 2.12018 A59 2.08866 -0.00000 -0.00000 0.00000 -0.00000 2.08866 A60 2.07434 -0.00000 -0.00000 0.00000 -0.00000 2.07434 A61 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A62 2.10157 -0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.07288 -0.00000 -0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 0.00000 0.00000 -0.00000 0.00000 2.09030 A65 2.09876 0.00000 0.00000 -0.00000 -0.00000 2.09876 A66 2.09413 -0.00000 -0.00000 0.00000 -0.00000 2.09413 A67 2.09400 -0.00000 -0.00000 -0.00000 -0.00000 2.09400 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09528 0.00000 0.00000 -0.00000 0.00000 2.09528 A70 2.09017 0.00000 -0.00000 0.00000 0.00000 2.09017 A71 2.09369 -0.00000 -0.00000 0.00000 -0.00000 2.09369 A72 2.09932 0.00000 0.00000 -0.00000 0.00000 2.09932 A73 2.10883 0.00000 0.00000 -0.00000 0.00000 2.10883 A74 2.07645 -0.00000 -0.00000 0.00000 -0.00000 2.07645 A75 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A76 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 A77 3.14184 -0.00000 -0.00000 0.00000 -0.00000 3.14184 D1 0.00920 -0.00000 0.00000 -0.00000 -0.00000 0.00920 D2 3.12517 0.00000 0.00000 -0.00001 -0.00001 3.12516 D3 -0.00783 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0.00000 0.00000 0.00000 -0.03813 D40 -2.56369 0.00000 0.00000 0.00000 0.00000 -2.56368 D41 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 D42 -0.07523 0.00000 0.00000 0.00000 0.00000 -0.07522 D43 0.10053 -0.00000 -0.00000 0.00000 -0.00000 0.10053 D44 2.67384 -0.00000 -0.00000 0.00000 -0.00000 2.67384 D45 -2.36174 -0.00000 -0.00000 0.00000 -0.00000 -2.36174 D46 0.21157 0.00000 -0.00000 0.00000 0.00000 0.21157 D47 -2.85263 -0.00000 0.00000 0.00000 0.00001 -2.85263 D48 0.30340 -0.00000 -0.00000 0.00001 0.00000 0.30341 D49 -0.25728 0.00000 0.00000 0.00000 0.00001 -0.25728 D50 2.89875 0.00000 0.00000 0.00000 0.00000 2.89876 D51 2.32185 0.00000 0.00000 0.00001 0.00001 2.32186 D52 -0.80530 0.00000 0.00000 0.00001 0.00001 -0.80529 D53 0.03047 -0.00000 -0.00001 -0.00001 -0.00001 0.03045 D54 3.04217 -0.00000 -0.00000 -0.00001 -0.00001 3.04216 D55 -2.52105 -0.00000 -0.00001 -0.00000 -0.00001 -2.52106 D56 0.49065 -0.00000 -0.00000 -0.00000 -0.00001 0.49064 D57 1.19109 -0.00000 -0.00001 -0.00001 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0.00003 -0.09098 D76 3.02347 0.00000 0.00001 0.00002 0.00003 3.02350 D77 1.24800 -0.00000 0.00001 0.00003 0.00003 1.24803 D78 -1.92071 0.00000 0.00001 0.00002 0.00003 -1.92068 D79 -2.68763 -0.00000 0.00001 0.00003 0.00003 -2.68760 D80 0.42685 0.00000 0.00001 0.00002 0.00003 0.42688 D81 0.00533 -0.00000 -0.00000 -0.00000 -0.00000 0.00533 D82 -3.13557 -0.00000 -0.00000 0.00000 0.00000 -3.13557 D83 3.13995 0.00000 -0.00000 -0.00000 -0.00000 3.13994 D84 -0.00095 0.00000 -0.00000 0.00000 -0.00000 -0.00096 D85 3.14099 -0.00000 -0.00003 -0.00001 -0.00005 3.14094 D86 -0.00062 0.00000 -0.00003 -0.00001 -0.00005 -0.00066 D87 -0.00133 -0.00000 -0.00003 -0.00002 -0.00005 -0.00138 D88 3.14025 0.00000 -0.00003 -0.00002 -0.00005 3.14020 D89 -3.14151 0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D90 0.00022 0.00000 -0.00000 -0.00000 -0.00001 0.00022 D91 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D92 -3.14136 -0.00000 -0.00000 -0.00000 -0.00001 -3.14136 D93 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D94 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D95 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D96 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14150 D97 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D98 3.14149 0.00000 -0.00000 0.00000 0.00000 3.14149 D99 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D100 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00024 D101 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14128 D103 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D104 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.387111D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733310 5.276098 7.319227 2 9 0 -1.124137 7.878260 3.771847 3 9 0 3.834227 9.718510 3.961282 4 8 0 3.139182 5.677388 4.877620 5 1 0 3.376299 5.429702 3.957924 6 7 0 5.318346 7.406730 0.969478 7 7 0 4.494921 6.002088 2.518937 8 7 0 4.996973 7.113152 3.110065 9 7 0 2.017021 7.547530 8.471823 10 7 0 -0.448357 9.374283 15.437609 11 6 0 4.707976 6.228367 1.237031 12 6 0 5.478119 7.936538 2.169321 13 6 0 4.934104 7.260036 4.554913 14 6 0 3.530502 6.987245 5.059297 15 6 0 2.380844 8.044487 4.920576 16 6 0 1.044650 7.520205 4.566586 17 6 0 0.090931 8.347723 4.105476 18 6 0 0.283515 9.778245 4.193661 19 6 0 1.558973 10.217526 4.182533 20 6 0 2.589609 9.395835 4.384410 21 6 0 3.039712 7.615085 6.291400 22 6 0 2.290634 6.927850 7.363308 23 6 0 1.090271 5.482047 8.895680 24 6 0 1.333312 6.743643 9.357393 25 6 0 0.942631 7.293549 10.668639 26 6 0 0.246430 6.522522 11.606322 27 6 0 -0.113449 7.052231 12.832467 28 6 0 0.220996 8.374230 13.142787 29 6 0 0.916204 9.154749 12.215222 30 6 0 1.270957 8.614280 10.991186 31 6 0 -0.149449 8.927604 14.412428 32 1 0 4.413032 5.519280 0.476848 33 1 0 5.925011 8.892390 2.399090 34 1 0 0.837732 6.466639 4.694976 35 1 0 -0.579349 10.398481 4.430202 36 1 0 3.646786 8.420251 6.691231 37 1 0 0.580785 4.667168 9.387402 38 1 0 -0.020618 5.496328 11.382912 39 1 0 -0.652573 6.446839 13.551692 40 1 0 1.175238 10.179276 12.456011 41 1 0 1.809405 9.212498 10.267272 42 1 0 5.278838 8.256613 4.810848 43 1 0 5.595457 6.522497 5.016065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245966 0.000000 3 F 5.951863 5.292237 0.000000 4 O 2.845866 4.923664 4.201599 0.000000 5 H 3.744511 5.126791 4.313187 0.981536 0.000000 6 N 7.596802 7.041392 4.061752 4.797182 4.075659 7 N 5.585369 6.055049 4.040876 2.739863 1.910400 8 N 5.634120 6.204138 2.977321 2.938887 2.485850 9 N 2.562883 5.662688 5.325446 4.204161 5.167989 10 N 9.352161 11.780695 12.254187 11.749504 12.726778 11 C 6.837292 6.569702 4.512879 4.002322 3.132808 12 C 6.900947 6.794208 3.014785 4.231934 3.728401 13 C 4.671459 6.139844 2.757938 2.414676 2.476545 14 C 3.356369 4.910917 2.959340 1.379081 1.913829 15 C 3.719785 3.692168 2.415558 2.485977 2.958839 16 C 3.617638 2.337403 3.602870 2.807096 3.190182 17 C 4.739250 1.344653 3.988999 4.125377 4.396619 18 C 5.669250 2.401948 3.558809 5.043775 5.341415 19 C 5.855507 3.583282 2.339818 4.857270 5.126049 20 C 5.130169 4.058346 1.353599 3.791061 4.065831 21 C 2.869490 4.873915 3.238070 2.400695 3.214700 22 C 1.743800 5.046041 4.663072 2.909009 3.875532 23 C 1.714968 6.074463 7.058697 4.514532 5.441516 24 C 2.543188 6.206830 6.649994 4.946356 5.920684 25 C 3.989215 7.223515 7.696129 6.400993 7.377693 26 C 4.705695 8.068177 9.029577 7.372767 8.335966 27 C 6.079554 9.154160 10.069315 8.703413 9.673079 28 C 6.767523 9.479973 9.958040 9.170701 10.148295 29 C 6.299394 8.779693 8.772696 8.418674 9.386746 30 C 4.984025 7.641797 7.563678 7.035005 8.002548 31 C 8.197059 10.736531 11.212566 10.596771 11.574232 32 H 7.352428 6.861636 5.487242 4.584156 3.633281 33 H 7.406462 7.252821 2.737571 4.923433 4.573413 34 H 3.017639 2.587232 4.482405 2.439867 2.839508 35 H 6.319309 2.661154 4.490200 6.026307 6.368592 36 H 3.733828 5.619454 3.028734 3.327183 4.060481 37 H 2.444679 6.689718 8.095907 5.282430 6.154314 38 H 4.431511 8.051066 9.368417 7.234358 8.165410 39 H 6.775448 9.895288 11.082020 9.497841 10.454987 40 H 7.123141 9.273430 8.913077 9.030840 9.981011 41 H 4.918537 7.250959 6.642399 6.581312 7.521474 42 H 5.267467 6.497751 2.223917 3.351864 3.512629 43 H 4.666288 6.967002 3.798552 2.601281 2.690450 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197790 6.630629 6.149573 0.000000 10 N 15.698820 14.237268 13.665017 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830941 15.431817 12 C 1.321305 2.197955 1.339576 7.200837 14.602661 13 C 3.608948 2.433211 1.453655 4.892260 12.323717 14 C 4.483188 2.890341 2.442518 3.774901 11.368317 15 C 4.964557 3.795865 3.315036 3.604260 10.971815 16 C 5.587177 4.289746 4.231785 4.024566 11.128603 17 C 6.168129 5.235861 5.155992 4.838918 11.391308 18 C 6.431871 5.899154 5.522100 5.126774 11.274981 19 C 5.688337 5.399747 4.754700 5.073136 11.463733 20 C 4.802531 4.315985 3.553871 4.522283 11.463111 21 C 5.792965 4.353260 3.768779 2.409296 9.945579 22 C 7.090658 5.402208 5.044668 1.299105 8.870257 23 C 9.187258 7.247409 7.169112 2.303202 7.766191 24 C 9.310065 7.570348 7.251762 1.377653 6.860294 25 C 10.641119 8.983557 8.579177 2.458622 5.385850 26 C 11.817301 10.044954 9.752071 3.743089 4.826389 27 C 13.052225 11.344990 10.983862 4.878467 3.505832 28 C 13.232857 11.694430 11.182835 5.072184 2.591206 29 C 12.202508 10.805760 10.184531 4.219951 3.506280 30 C 10.875393 9.433796 8.845827 2.835799 4.827455 31 C 14.591873 13.099006 12.550749 6.472170 1.157525 32 H 2.150521 2.099984 3.132929 8.589196 16.196250 33 H 2.149191 3.226975 2.128950 7.345687 14.520848 34 H 5.902458 4.280886 4.497689 4.101661 11.203240 35 H 7.463912 6.980647 6.605416 5.586033 11.055729 36 H 6.046470 4.896416 4.044287 2.566766 9.704613 37 H 10.040474 8.017374 8.055464 3.346273 7.734409 38 H 11.857225 9.960720 9.809706 4.102906 5.626906 39 H 13.960136 12.182619 11.890708 5.843229 3.488312 40 H 12.521693 11.278947 10.552415 4.848550 3.489127 41 H 10.100616 8.806557 8.111317 2.457409 5.644116 42 H 3.934462 3.309120 2.068724 4.954290 12.123448 43 H 4.151328 2.778066 2.083241 5.079189 12.380184 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070879 3.611970 1.516218 0.000000 15 C 4.720417 4.144173 2.695961 1.568029 0.000000 16 C 5.116126 5.057258 3.898163 2.589647 1.478376 17 C 5.834102 5.739300 4.984113 3.819860 2.449499 18 C 6.396808 5.871435 5.300930 4.368287 2.816579 19 C 5.874146 4.961414 4.502991 3.884631 2.437680 20 C 4.942300 3.921690 3.176062 2.672463 1.468741 21 C 5.500249 4.800072 2.594257 1.467356 1.580395 22 C 6.622996 6.176974 3.871093 2.617110 2.687369 23 C 8.502922 8.397716 6.064533 4.789383 4.902359 24 C 8.808754 8.382768 6.024631 4.833282 4.740766 25 C 10.211154 9.655179 7.301413 6.185113 5.972654 26 C 11.292215 10.882417 8.499446 7.339253 7.181316 27 C 12.584873 12.072709 9.697364 8.585149 8.354884 28 C 12.902897 12.175626 9.859331 8.844172 8.507551 29 C 11.977559 11.100236 8.855156 7.920852 7.522613 30 C 10.613634 9.797186 7.528495 6.552869 6.197485 31 C 14.299354 13.510936 11.215788 10.236605 9.862937 32 H 1.080589 3.137197 4.464567 4.892097 5.500289 33 H 3.150964 1.079889 2.879939 4.054621 4.431473 34 H 5.195473 5.483860 4.174849 2.766726 2.218489 35 H 7.452650 6.918501 6.345357 5.378026 3.813725 36 H 5.973171 4.902593 2.750844 2.174910 2.208851 37 H 9.268203 9.315221 7.001949 5.728532 5.882093 38 H 11.217592 11.003680 8.618672 7.404147 7.349960 39 H 13.432576 13.013953 10.621407 9.482138 9.287102 40 H 12.407877 11.373682 9.223794 8.393313 7.924240 41 H 9.942435 8.981333 6.797566 5.919200 5.502540 42 H 4.148715 2.668301 1.085132 2.174788 2.907818 43 H 3.892972 3.180759 1.092709 2.117049 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411875 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638988 3.743038 4.083674 3.662323 2.647693 22 C 3.118495 4.179498 4.711681 4.634072 3.879970 23 C 4.785104 5.670700 6.420059 6.697627 6.157704 24 C 4.861914 5.630206 6.080708 6.236824 5.774337 25 C 6.107113 6.701626 6.966598 7.141365 6.828154 26 C 7.154747 7.721285 8.096212 8.395742 8.118032 27 C 8.359724 8.824990 9.067398 9.361488 9.174349 28 C 8.657886 9.038286 9.058809 9.245220 9.130344 29 C 7.822395 8.191481 8.070594 8.128145 8.011244 30 C 6.521019 6.991174 6.966793 7.000794 6.782269 31 C 10.017347 10.326050 10.263247 10.451476 10.405903 32 H 5.663538 6.312495 7.000457 6.629575 5.798413 33 H 5.513516 6.102861 5.985959 4.898872 3.914059 34 H 1.081343 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160209 3.324107 36 H 3.477831 4.397215 4.403816 3.725953 2.718605 37 H 5.620966 6.456406 7.292902 7.671635 7.171164 38 H 7.189796 7.816903 8.373329 8.753872 8.426059 39 H 9.206781 9.664221 9.977338 10.338771 10.161073 40 H 8.326507 8.617525 8.320001 8.282461 8.231948 41 H 5.995542 6.455132 6.287858 6.172265 5.937205 42 H 4.304685 5.236434 5.258283 4.251748 2.951548 43 H 4.680523 5.870301 6.284343 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365238 0.000000 25 C 4.864294 3.588323 2.539039 1.474582 0.000000 26 C 6.102829 4.727180 3.023613 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447347 6.306965 5.211361 4.269106 2.794645 29 C 6.478543 5.512641 4.953625 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822956 7.722896 6.621426 5.702775 4.228325 32 H 6.331462 7.342477 9.050904 9.478809 10.911659 33 H 5.010642 6.458449 8.786970 8.609227 9.786002 34 H 2.952324 3.073050 4.321934 4.696857 6.031537 35 H 4.930411 5.374494 6.848317 6.425988 7.132680 36 H 1.084756 2.125582 4.475312 3.907890 4.939807 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852665 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932082 6.144225 5.894670 4.629254 3.402385 41 H 4.457908 3.726152 4.039144 2.673909 2.143539 42 H 2.759942 4.148497 6.475196 6.207039 7.351455 43 H 3.058114 4.073784 6.035781 6.087850 7.361719 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717609 32 H 11.926117 13.247652 13.643677 12.776301 11.401884 33 H 11.074099 12.194447 12.175028 11.023313 9.775565 34 H 6.936820 8.213795 8.682441 7.986626 6.666506 35 H 8.197662 9.056076 8.980383 8.024343 7.046525 36 H 6.270719 7.329777 7.304844 6.205646 4.916485 37 H 2.911656 4.247230 5.289109 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631956 9.740311 9.747657 8.640832 7.374796 43 H 8.487849 9.693728 9.917528 8.980647 7.666742 31 32 33 34 35 31 C 0.000000 32 H 15.054344 0.000000 33 H 13.461819 4.166409 0.000000 34 H 10.072723 5.610068 6.085702 0.000000 35 H 10.099164 8.022436 6.978569 4.187793 0.000000 36 H 8.618915 6.900820 4.882181 3.961366 5.185158 37 H 6.628382 9.737052 9.759598 5.032194 7.666008 38 H 4.579107 11.772850 11.295698 6.812250 8.525459 39 H 2.673611 14.052483 13.176717 8.981249 9.940947 40 H 2.673770 13.255157 11.196342 8.609950 8.218286 41 H 4.593538 10.782909 8.885323 6.287637 6.417483 42 H 11.050197 5.198670 2.576495 4.789662 6.249068 43 H 11.272982 4.796776 3.545921 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545749 0.000000 38 H 6.634082 2.243045 0.000000 39 H 8.333354 4.693583 2.450806 0.000000 40 H 6.514246 6.336645 4.950920 4.297965 0.000000 41 H 4.097767 4.789958 4.289936 4.949507 2.475359 42 H 2.495237 7.476674 8.882310 10.717242 8.887332 43 H 3.194522 6.906357 8.551611 10.578305 9.394847 41 42 43 41 H 0.000000 42 H 6.536302 0.000000 43 H 7.010383 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202186 0.0637652 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4146177981 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000068 -0.000053 0.000034 Rot= 1.000000 0.000001 -0.000001 -0.000003 Ang= 0.00 deg. B after Tr= 0.000039 -0.000022 0.000016 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2811. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1095. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3199 1095. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001024 0.000000105 -0.000000467 2 9 0.000000630 0.000001930 -0.000000484 3 9 0.000001366 -0.000000058 0.000000616 4 8 -0.000000336 0.000000017 -0.000000252 5 1 -0.000000443 0.000000084 -0.000000184 6 7 0.000000884 -0.000000059 0.000000550 7 7 0.000000061 -0.000000116 0.000000017 8 7 0.000000343 -0.000000322 0.000000401 9 7 -0.000000091 -0.000000350 -0.000000044 10 7 -0.000000625 -0.000000636 -0.000000234 11 6 0.000000306 0.000000007 0.000000190 12 6 0.000001042 -0.000000487 0.000000456 13 6 0.000000280 -0.000000695 0.000000362 14 6 -0.000000133 -0.000000218 0.000000173 15 6 0.000000585 0.000000207 0.000000045 16 6 0.000000320 0.000000971 -0.000000216 17 6 0.000000751 0.000001132 -0.000000108 18 6 0.000001424 0.000001400 0.000000088 19 6 0.000001512 0.000000833 0.000000419 20 6 0.000001010 0.000000221 0.000000491 21 6 0.000000065 -0.000000138 0.000000091 22 6 -0.000000273 -0.000000085 -0.000000142 23 6 -0.000001233 0.000000094 -0.000000690 24 6 -0.000000736 -0.000000140 -0.000000199 25 6 -0.000000741 -0.000000210 -0.000000239 26 6 -0.000001044 -0.000000129 -0.000000549 27 6 -0.000001221 -0.000000189 -0.000000423 28 6 -0.000000687 -0.000000437 -0.000000185 29 6 -0.000000178 -0.000000462 0.000000117 30 6 -0.000000363 -0.000000495 -0.000000017 31 6 -0.000000705 -0.000000420 0.000000102 32 1 0.000000187 0.000000330 -0.000000027 33 1 0.000001227 -0.000000654 0.000000891 34 1 -0.000000083 0.000000958 -0.000000430 35 1 0.000001492 0.000001554 0.000000093 36 1 0.000000333 -0.000000559 0.000000437 37 1 -0.000001617 0.000000170 -0.000000795 38 1 -0.000001538 0.000000002 -0.000000743 39 1 -0.000001510 -0.000000119 -0.000000656 40 1 0.000000125 -0.000000673 0.000000342 41 1 0.000000131 -0.000000493 0.000000228 42 1 0.000000552 -0.000000834 0.000000628 43 1 -0.000000044 -0.000001039 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001930 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000037 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= 4.55D-13 DEPred=-1.39D-11 R=-3.28D-02 Trust test=-3.28D-02 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00268 0.00308 0.00428 0.00813 0.01031 Eigenvalues --- 0.01224 0.01536 0.01579 0.01695 0.01833 Eigenvalues --- 0.01876 0.01977 0.02049 0.02079 0.02116 Eigenvalues --- 0.02138 0.02170 0.02181 0.02195 0.02220 Eigenvalues --- 0.02228 0.02235 0.02288 0.02356 0.02448 Eigenvalues --- 0.02518 0.02571 0.02598 0.02658 0.02866 Eigenvalues --- 0.03655 0.03994 0.04478 0.05527 0.05656 Eigenvalues --- 0.05926 0.05988 0.06612 0.06732 0.07592 Eigenvalues --- 0.07793 0.08734 0.09194 0.10540 0.12677 Eigenvalues --- 0.13325 0.14750 0.15781 0.15896 0.15972 Eigenvalues --- 0.15999 0.16008 0.16023 0.16055 0.16134 Eigenvalues --- 0.16921 0.17851 0.20111 0.20946 0.21638 Eigenvalues --- 0.22027 0.22550 0.22913 0.23337 0.24014 Eigenvalues --- 0.24160 0.24367 0.24606 0.24683 0.24997 Eigenvalues --- 0.25274 0.25905 0.26350 0.27711 0.28602 Eigenvalues --- 0.29581 0.29836 0.31049 0.32001 0.32468 Eigenvalues --- 0.33173 0.33967 0.34509 0.35055 0.35165 Eigenvalues --- 0.35349 0.35392 0.35431 0.35480 0.35547 Eigenvalues --- 0.35616 0.35753 0.35890 0.36009 0.36060 Eigenvalues --- 0.36157 0.36266 0.36754 0.41024 0.42480 Eigenvalues --- 0.42758 0.44233 0.44610 0.46058 0.46790 Eigenvalues --- 0.46922 0.48184 0.48413 0.49392 0.50116 Eigenvalues --- 0.51326 0.51824 0.52475 0.52836 0.53944 Eigenvalues --- 0.55489 0.56749 0.57246 0.59526 0.60788 Eigenvalues --- 0.65020 0.67703 1.42866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-2.69047094D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67763990D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001735 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 -0.00000 0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 -0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 -0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 -0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 -0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96315 -0.00000 0.00000 -0.00000 -0.00000 2.96314 R22 2.77290 -0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 -0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 -0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98651 -0.00000 0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 -0.00000 0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 -0.00000 0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 0.00000 0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 -0.00000 0.00000 0.00000 0.00000 2.51989 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64456 -0.00000 0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64280 -0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 0.00000 0.00000 2.70926 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79617 -0.00000 0.00000 0.00000 0.00000 1.79617 A5 1.90787 0.00000 0.00000 -0.00000 -0.00000 1.90787 A6 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99788 -0.00000 0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 -0.00000 0.00000 -0.00000 -0.00000 1.93104 A16 1.88966 0.00000 0.00000 -0.00000 -0.00000 1.88966 A17 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A18 1.96153 0.00000 0.00000 -0.00000 -0.00000 1.96153 A19 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A20 1.90505 -0.00000 0.00000 0.00000 0.00000 1.90505 A21 1.97114 -0.00000 0.00000 -0.00000 -0.00000 1.97114 A22 2.00502 -0.00000 0.00000 -0.00000 -0.00000 2.00502 A23 2.00656 0.00000 0.00000 -0.00000 -0.00000 2.00656 A24 2.12703 0.00000 0.00000 -0.00000 -0.00000 2.12703 A25 2.10828 -0.00000 0.00000 0.00000 0.00000 2.10828 A26 2.03169 -0.00000 0.00000 0.00000 0.00000 2.03169 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94695 0.00000 0.00000 -0.00000 -0.00000 1.94695 A29 2.08076 -0.00000 0.00000 0.00000 0.00000 2.08076 A30 2.10293 -0.00000 0.00000 -0.00000 -0.00000 2.10293 A31 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A32 2.08294 -0.00000 0.00000 0.00000 0.00000 2.08294 A33 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10749 0.00000 0.00000 0.00000 0.00000 2.10749 A35 2.07241 -0.00000 0.00000 -0.00000 -0.00000 2.07241 A36 2.08697 -0.00000 0.00000 0.00000 0.00000 2.08697 A37 2.03479 0.00000 0.00000 -0.00000 -0.00000 2.03479 A38 2.06154 -0.00000 0.00000 -0.00000 -0.00000 2.06153 A39 2.17201 0.00000 0.00000 0.00000 0.00000 2.17201 A40 2.12803 -0.00000 0.00000 0.00000 0.00000 2.12803 A41 2.05346 0.00000 0.00000 0.00000 0.00000 2.05346 A42 2.11350 -0.00000 0.00000 -0.00000 -0.00000 2.11350 A43 2.10873 0.00000 0.00000 -0.00000 -0.00000 2.10873 A44 2.18929 -0.00000 0.00000 0.00000 0.00000 2.18929 A45 2.02629 0.00000 0.00000 0.00000 0.00000 2.02629 A46 2.14644 -0.00000 0.00000 0.00000 0.00000 2.14644 A47 1.92981 0.00000 0.00000 0.00000 0.00000 1.92981 A48 1.94080 -0.00000 0.00000 -0.00000 -0.00000 1.94080 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19489 0.00000 0.00000 0.00000 0.00000 2.19489 A51 2.09906 -0.00000 0.00000 -0.00000 -0.00000 2.09906 A52 1.93382 0.00000 0.00000 -0.00000 -0.00000 1.93382 A53 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A54 2.24915 -0.00000 0.00000 -0.00000 -0.00000 2.24915 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 A57 2.21202 0.00000 0.00000 0.00000 0.00000 2.21202 A58 2.12018 0.00000 0.00000 0.00000 0.00000 2.12018 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07434 -0.00000 0.00000 -0.00000 -0.00000 2.07434 A61 2.10873 0.00000 0.00000 -0.00000 -0.00000 2.10873 A62 2.10157 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 3.14006 D5 -0.81323 -0.00000 0.00000 -0.00001 -0.00001 -0.81324 D6 1.73351 -0.00000 0.00000 -0.00001 -0.00001 1.73350 D7 2.95450 -0.00000 0.00000 -0.00001 -0.00001 2.95449 D8 -0.00820 -0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D10 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D11 -3.13188 0.00000 0.00000 0.00000 0.00000 -3.13188 D12 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D13 3.12649 -0.00000 0.00000 0.00000 0.00000 3.12649 D14 0.00525 0.00000 0.00000 0.00000 0.00000 0.00525 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00505 D17 3.13461 -0.00000 0.00000 0.00000 0.00000 3.13461 D18 -3.12953 0.00000 0.00000 -0.00000 -0.00000 -3.12953 D19 0.01014 -0.00000 0.00000 -0.00000 -0.00000 0.01014 D20 -0.87100 0.00000 0.00000 0.00001 0.00001 -0.87098 D21 -3.02769 0.00000 0.00000 0.00001 0.00001 -3.02768 D22 1.18540 0.00000 0.00000 0.00001 0.00001 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0.00000 -0.00000 -0.00000 2.45032 D42 -0.07522 -0.00000 0.00000 -0.00000 -0.00000 -0.07523 D43 0.10053 -0.00000 0.00000 0.00000 0.00000 0.10053 D44 2.67384 -0.00000 0.00000 -0.00000 -0.00000 2.67384 D45 -2.36174 0.00000 0.00000 -0.00000 -0.00000 -2.36174 D46 0.21157 0.00000 0.00000 -0.00000 -0.00000 0.21157 D47 -2.85263 -0.00000 0.00000 -0.00000 -0.00000 -2.85263 D48 0.30341 -0.00000 0.00000 -0.00000 -0.00000 0.30341 D49 -0.25728 0.00000 0.00000 -0.00000 -0.00000 -0.25728 D50 2.89876 0.00000 0.00000 -0.00000 -0.00000 2.89876 D51 2.32186 0.00000 0.00000 -0.00000 -0.00000 2.32185 D52 -0.80529 -0.00000 0.00000 -0.00000 -0.00000 -0.80530 D53 0.03045 0.00000 0.00000 0.00000 0.00000 0.03046 D54 3.04216 -0.00000 0.00000 0.00000 0.00000 3.04216 D55 -2.52106 0.00000 0.00000 0.00000 0.00000 -2.52106 D56 0.49064 0.00000 0.00000 0.00000 0.00000 0.49064 D57 1.19108 0.00000 0.00000 0.00000 0.00000 1.19109 D58 -2.08040 0.00000 0.00000 0.00000 0.00000 -2.08039 D59 -0.21495 -0.00000 0.00000 0.00000 0.00000 -0.21495 D60 -2.56676 -0.00000 0.00000 0.00000 0.00000 -2.56676 D61 2.31334 -0.00000 0.00000 -0.00000 -0.00000 2.31334 D62 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D63 3.13312 -0.00000 0.00000 -0.00000 -0.00000 3.13312 D64 -0.20402 0.00000 0.00000 0.00000 0.00000 -0.20402 D65 -0.02306 -0.00000 0.00000 -0.00000 -0.00000 -0.02306 D66 2.92299 0.00000 0.00000 0.00000 0.00000 2.92299 D67 -2.84909 0.00000 0.00000 0.00000 0.00000 -2.84909 D68 0.46852 0.00000 0.00000 0.00000 0.00000 0.46852 D69 0.48412 -0.00000 0.00000 -0.00000 -0.00000 0.48412 D70 -2.48146 -0.00000 0.00000 -0.00000 -0.00000 -2.48146 D71 -0.25695 0.00000 0.00000 0.00000 0.00000 -0.25695 D72 2.69625 0.00000 0.00000 0.00000 0.00000 2.69625 D73 2.76717 -0.00000 0.00000 -0.00000 -0.00000 2.76717 D74 -0.24004 -0.00000 0.00000 -0.00000 -0.00000 -0.24004 D75 -0.09098 -0.00000 0.00000 -0.00002 -0.00002 -0.09100 D76 3.02350 0.00000 0.00000 -0.00002 -0.00002 3.02348 D77 1.24803 -0.00000 0.00000 -0.00002 -0.00002 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0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D100 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D101 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D103 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D104 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D105 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 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 0.000092 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.562395D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733274 5.276108 7.319215 2 9 0 -1.124132 7.878256 3.771831 3 9 0 3.834229 9.718507 3.961282 4 8 0 3.139183 5.677384 4.877624 5 1 0 3.376294 5.429703 3.957925 6 7 0 5.318359 7.406734 0.969485 7 7 0 4.494911 6.002098 2.518936 8 7 0 4.996975 7.113153 3.110070 9 7 0 2.017027 7.547526 8.471828 10 7 0 -0.448345 9.374284 15.437615 11 6 0 4.707973 6.228378 1.237032 12 6 0 5.478136 7.936536 2.169330 13 6 0 4.934105 7.260033 4.554918 14 6 0 3.530502 6.987243 5.059299 15 6 0 2.380845 8.044483 4.920573 16 6 0 1.044652 7.520201 4.566578 17 6 0 0.090933 8.347719 4.105465 18 6 0 0.283517 9.778241 4.193653 19 6 0 1.558975 10.217523 4.182529 20 6 0 2.589610 9.395832 4.384408 21 6 0 3.039707 7.615083 6.291400 22 6 0 2.290626 6.927850 7.363306 23 6 0 1.090239 5.482056 8.895670 24 6 0 1.333305 6.743644 9.357393 25 6 0 0.942632 7.293548 10.668642 26 6 0 0.246454 6.522514 11.606336 27 6 0 -0.113422 7.052223 12.832482 28 6 0 0.221004 8.374229 13.142792 29 6 0 0.916192 9.154755 12.215217 30 6 0 1.270940 8.614286 10.991179 31 6 0 -0.149438 8.927604 14.412433 32 1 0 4.413022 5.519298 0.476846 33 1 0 5.925040 8.892381 2.399105 34 1 0 0.837734 6.466634 4.694965 35 1 0 -0.579348 10.398476 4.430192 36 1 0 3.646779 8.420250 6.691233 37 1 0 0.580737 4.667184 9.387385 38 1 0 -0.020576 5.496314 11.382934 39 1 0 -0.652529 6.446826 13.551715 40 1 0 1.175212 10.179287 12.455998 41 1 0 1.809372 9.212509 10.267258 42 1 0 5.278839 8.256611 4.810856 43 1 0 5.595457 6.522493 5.016069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245940 0.000000 3 F 5.951860 5.292236 0.000000 4 O 2.845870 4.923665 4.201600 0.000000 5 H 3.744513 5.126781 4.313184 0.981536 0.000000 6 N 7.596808 7.041390 4.061747 4.797188 4.075666 7 N 5.585372 6.055028 4.040862 2.739862 1.910401 8 N 5.634127 6.204133 2.977316 2.938889 2.485854 9 N 2.562883 5.662705 5.325449 4.204161 5.167988 10 N 9.352161 11.780718 12.254188 11.749504 12.726777 11 C 6.837295 6.569684 4.512867 4.002324 3.132812 12 C 6.900955 6.794214 3.014788 4.231940 3.728408 13 C 4.671468 6.139843 2.757938 2.414676 2.476548 14 C 3.356372 4.910917 2.959341 1.379081 1.913828 15 C 3.719776 3.692168 2.415558 2.485976 2.958832 16 C 3.617620 2.337402 3.602870 2.807096 3.190172 17 C 4.739226 1.344653 3.988998 4.125378 4.396610 18 C 5.669228 2.401948 3.558809 5.043776 5.341407 19 C 5.855490 3.583281 2.339818 4.857270 5.126043 20 C 5.130159 4.058346 1.353599 3.791061 4.065826 21 C 2.869491 4.873915 3.238071 2.400695 3.214698 22 C 1.743800 5.046043 4.663072 2.909009 3.875531 23 C 1.714968 6.074450 7.058695 4.514534 5.441517 24 C 2.543188 6.206839 6.649995 4.946356 5.920684 25 C 3.989215 7.223531 7.696131 6.400993 7.377692 26 C 4.705695 8.068211 9.029582 7.372767 8.335965 27 C 6.079554 9.154194 10.069320 8.703413 9.673078 28 C 6.767523 9.479995 9.958042 9.170701 10.148294 29 C 6.299394 8.779701 8.772696 8.418674 9.386745 30 C 4.984025 7.641800 7.563677 7.035004 8.002546 31 C 8.197059 10.736553 11.212568 10.596771 11.574232 32 H 7.352429 6.861609 5.487226 4.584157 3.633283 33 H 7.406472 7.252838 2.737586 4.923440 4.573420 34 H 3.017621 2.587232 4.482404 2.439867 2.839497 35 H 6.319283 2.661154 4.490200 6.026307 6.368583 36 H 3.733831 5.619454 3.028735 3.327183 4.060481 37 H 2.444679 6.689694 8.095904 5.282433 6.154316 38 H 4.431512 8.051111 9.368423 7.234358 8.165410 39 H 6.775448 9.895330 11.082026 9.497842 10.454987 40 H 7.123141 9.273429 8.913074 9.030840 9.981009 41 H 4.918536 7.250948 6.642394 6.581311 7.521472 42 H 5.267475 6.497751 2.223919 3.351864 3.512631 43 H 4.666306 6.967001 3.798553 2.601280 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197791 6.630624 6.149571 0.000000 10 N 15.698819 14.237264 13.665013 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431814 12 C 1.321305 2.197955 1.339576 7.200839 14.602659 13 C 3.608948 2.433211 1.453655 4.892257 12.323713 14 C 4.483190 2.890336 2.442518 3.774900 11.368316 15 C 4.964556 3.795850 3.315032 3.604266 10.971820 16 C 5.587176 4.289728 4.231780 4.024579 11.128617 17 C 6.168128 5.235841 5.155988 4.838932 11.391324 18 C 6.431870 5.899134 5.522095 5.126785 11.274993 19 C 5.688336 5.399729 4.754695 5.073142 11.463740 20 C 4.802529 4.315969 3.553866 4.522288 11.463116 21 C 5.792965 4.353255 3.768779 2.409295 9.945579 22 C 7.090660 5.402204 5.044669 1.299105 8.870257 23 C 9.187263 7.247411 7.169116 2.303202 7.766191 24 C 9.310067 7.570346 7.251763 1.377653 6.860294 25 C 10.641121 8.983553 8.579175 2.458622 5.385850 26 C 11.817304 10.044952 9.752069 3.743090 4.826389 27 C 13.052227 11.344987 10.983859 4.878467 3.505832 28 C 13.232857 11.694426 11.182832 5.072183 2.591206 29 C 12.202506 10.805755 10.184529 4.219951 3.506280 30 C 10.875392 9.433792 8.845825 2.835799 4.827455 31 C 14.591872 13.099002 12.550746 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589193 16.196246 33 H 2.149191 3.226975 2.128950 7.345691 14.520847 34 H 5.902457 4.280869 4.497684 4.101677 11.203256 35 H 7.463911 6.980627 6.605411 5.586045 11.055745 36 H 6.046470 4.896412 4.044287 2.566761 9.704608 37 H 10.040480 8.017377 8.055471 3.346273 7.734409 38 H 11.857229 9.960718 9.809703 4.102906 5.626906 39 H 13.960138 12.182617 11.890704 5.843229 3.488311 40 H 12.521689 11.278941 10.552413 4.848549 3.489127 41 H 10.100614 8.806551 8.111316 2.457409 5.644116 42 H 3.934461 3.309119 2.068723 4.954284 12.123441 43 H 4.151327 2.778073 2.083241 5.079185 12.380180 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070877 3.611974 1.516218 0.000000 15 C 4.720406 4.144177 2.695961 1.568029 0.000000 16 C 5.116112 5.057263 3.898163 2.589647 1.478376 17 C 5.834086 5.739307 4.984113 3.819860 2.449499 18 C 6.396792 5.871442 5.300930 4.368287 2.816579 19 C 5.874131 4.961421 4.502991 3.884631 2.437680 20 C 4.942286 3.921695 3.176061 2.672463 1.468741 21 C 5.500245 4.800075 2.594258 1.467357 1.580395 22 C 6.622995 6.176977 3.871094 2.617111 2.687369 23 C 8.502924 8.397723 6.064539 4.789385 4.902355 24 C 8.808754 8.382771 6.024631 4.833283 4.740769 25 C 10.211153 9.655181 7.301411 6.185112 5.972658 26 C 11.292215 10.882418 8.499441 7.339253 7.181325 27 C 12.584873 12.072710 9.697359 8.585148 8.354893 28 C 12.902894 12.175626 9.859327 8.844171 8.507557 29 C 11.977555 11.100235 8.855155 7.920851 7.522615 30 C 10.613630 9.797186 7.528495 6.552869 6.197485 31 C 14.299351 13.510935 11.215784 10.236605 9.862943 32 H 1.080589 3.137197 4.464567 4.892094 5.500274 33 H 3.150964 1.079889 2.879938 4.054627 4.431485 34 H 5.195461 5.483865 4.174848 2.766727 2.218490 35 H 7.452634 6.918509 6.345357 5.378026 3.813726 36 H 5.973168 4.902596 2.750846 2.174911 2.208852 37 H 9.268207 9.315229 7.001958 5.728535 5.882086 38 H 11.217595 11.003682 8.618665 7.404147 7.349973 39 H 13.432577 13.013953 10.621400 9.482137 9.287114 40 H 12.407871 11.373681 9.223794 8.393312 7.924239 41 H 9.942429 8.981334 6.797569 5.919200 5.502536 42 H 4.148715 2.668300 1.085132 2.174787 2.907818 43 H 3.892975 3.180755 1.092709 2.117049 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743038 4.083672 3.662321 2.647692 22 C 3.118497 4.179498 4.711679 4.634070 3.879969 23 C 4.785097 5.670687 6.420044 6.697615 6.157698 24 C 4.861920 5.630211 6.080711 6.236824 5.774338 25 C 6.107124 6.701638 6.966607 7.141369 6.828157 26 C 7.154767 7.721309 8.096234 8.395755 8.118041 27 C 8.359743 8.825015 9.067419 9.361501 9.174358 28 C 8.657899 9.038302 9.058822 9.245226 9.130348 29 C 7.822400 8.191485 8.070595 8.128143 8.011243 30 C 6.521022 6.991175 6.966790 7.000789 6.782266 31 C 10.017360 10.326065 10.263260 10.451483 10.405908 32 H 5.663518 6.312471 7.000433 6.629554 5.798395 33 H 5.513530 6.102879 5.985979 4.898891 3.914075 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477832 4.397214 4.403814 3.725951 2.718604 37 H 5.620952 6.456385 7.292880 7.671618 7.171155 38 H 7.189823 7.816937 8.373359 8.753892 8.426072 39 H 9.206805 9.664252 9.977367 10.338789 10.161084 40 H 8.326508 8.617523 8.319994 8.282452 8.231943 41 H 5.995536 6.455120 6.287842 6.172250 5.937196 42 H 4.304685 5.236434 5.258283 4.251748 2.951548 43 H 4.680523 5.870300 6.284343 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615457 2.219634 1.365237 0.000000 25 C 4.864294 3.588323 2.539039 1.474582 0.000000 26 C 6.102829 4.727181 3.023613 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269106 2.794645 29 C 6.478542 5.512641 4.953625 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331457 7.342473 9.050904 9.478807 10.911657 33 H 5.010648 6.458455 8.786977 8.609232 9.786005 34 H 2.952326 3.073055 4.321930 4.696867 6.031551 35 H 4.930409 5.374492 6.848299 6.425990 7.132690 36 H 1.084756 2.125580 4.475313 3.907887 4.939803 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.307000 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869495 5.064265 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457907 3.726151 4.039144 2.673909 2.143539 42 H 2.759942 4.148496 6.475200 6.207036 7.351451 43 H 3.058117 4.073787 6.035793 6.087852 7.361717 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717609 32 H 11.926117 13.247652 13.643674 12.776295 11.401878 33 H 11.074101 12.194448 12.175029 11.023314 9.775568 34 H 6.936843 8.213817 8.682457 7.986635 6.666513 35 H 8.197688 9.056101 8.980398 8.024344 7.046521 36 H 6.270714 7.329772 7.304839 6.205643 4.916483 37 H 2.911656 4.247230 5.289109 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631948 9.740303 9.747650 8.640828 7.374793 43 H 8.487841 9.693720 9.917524 8.980648 7.666745 31 32 33 34 35 31 C 0.000000 32 H 15.054341 0.000000 33 H 13.461820 4.166409 0.000000 34 H 10.072739 5.610049 6.085713 0.000000 35 H 10.099180 8.022411 6.978589 4.187793 0.000000 36 H 8.618910 6.900815 4.882186 3.961368 5.185156 37 H 6.628382 9.737053 9.759607 5.032184 7.665981 38 H 4.579107 11.772854 11.295699 6.812280 8.525494 39 H 2.673611 14.052485 13.176718 8.981276 9.940981 40 H 2.673770 13.255149 11.196343 8.609955 8.218278 41 H 4.593538 10.782901 8.885327 6.287635 6.417464 42 H 11.050190 5.198669 2.576495 4.789662 6.249068 43 H 11.272978 4.796780 3.545913 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634076 2.243045 0.000000 39 H 8.333347 4.693583 2.450806 0.000000 40 H 6.514244 6.336644 4.950920 4.297964 0.000000 41 H 4.097767 4.789958 4.289936 4.949507 2.475359 42 H 2.495238 7.476681 8.882300 10.717232 8.887330 43 H 3.194526 6.906373 8.551599 10.578294 9.394852 41 42 43 41 H 0.000000 42 H 6.536303 0.000000 43 H 7.010392 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202187 0.0637651 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4148870586 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000022 0.000013 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1536. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 2839 1778. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3015. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2502 1383. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001005 -0.000000061 -0.000000523 2 9 0.000000617 0.000001902 -0.000000440 3 9 0.000001224 -0.000000153 0.000000706 4 8 -0.000000471 -0.000000040 -0.000000264 5 1 -0.000000382 0.000000032 -0.000000219 6 7 0.000000872 -0.000000063 0.000000261 7 7 0.000000143 -0.000000014 0.000000087 8 7 0.000000455 -0.000000433 0.000000358 9 7 -0.000000442 -0.000000224 -0.000000008 10 7 -0.000000621 -0.000000648 -0.000000185 11 6 0.000000332 -0.000000066 0.000000270 12 6 0.000000797 -0.000000481 0.000000806 13 6 0.000000214 -0.000000639 0.000000326 14 6 0.000000059 -0.000000238 0.000000094 15 6 0.000000605 0.000000454 0.000000071 16 6 0.000000274 0.000000892 -0.000000180 17 6 0.000000718 0.000001421 -0.000000252 18 6 0.000001342 0.000001194 0.000000127 19 6 0.000001570 0.000000746 0.000000403 20 6 0.000001131 0.000000386 0.000000333 21 6 0.000000232 -0.000000277 0.000000280 22 6 -0.000000412 -0.000000112 -0.000000008 23 6 -0.000001055 0.000000113 -0.000000581 24 6 -0.000000706 -0.000000078 -0.000000375 25 6 -0.000000720 -0.000000200 -0.000000274 26 6 -0.000001194 -0.000000108 -0.000000524 27 6 -0.000001128 -0.000000029 -0.000000422 28 6 -0.000000736 -0.000000418 -0.000000051 29 6 -0.000000298 -0.000000567 0.000000220 30 6 -0.000000226 -0.000000464 0.000000066 31 6 -0.000000620 -0.000000497 -0.000000224 32 1 0.000000228 0.000000335 -0.000000073 33 1 0.000001233 -0.000000626 0.000000828 34 1 -0.000000093 0.000000906 -0.000000435 35 1 0.000001517 0.000001607 0.000000117 36 1 0.000000377 -0.000000520 0.000000395 37 1 -0.000001525 0.000000141 -0.000000823 38 1 -0.000001585 0.000000025 -0.000000760 39 1 -0.000001553 -0.000000132 -0.000000707 40 1 0.000000191 -0.000000693 0.000000333 41 1 0.000000156 -0.000000506 0.000000261 42 1 0.000000595 -0.000000853 0.000000640 43 1 -0.000000112 -0.000001013 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001902 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000052 Search for a local minimum. Step number 223 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= 1.82D-11 DEPred=-1.56D-11 R=-1.16D+00 Trust test=-1.16D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00268 0.00308 0.00428 0.00813 0.01031 Eigenvalues --- 0.01224 0.01536 0.01579 0.01695 0.01833 Eigenvalues --- 0.01876 0.01977 0.02049 0.02079 0.02116 Eigenvalues --- 0.02138 0.02170 0.02181 0.02195 0.02220 Eigenvalues --- 0.02228 0.02235 0.02288 0.02356 0.02448 Eigenvalues --- 0.02518 0.02571 0.02598 0.02658 0.02866 Eigenvalues --- 0.03655 0.03994 0.04478 0.05527 0.05656 Eigenvalues --- 0.05926 0.05988 0.06612 0.06732 0.07592 Eigenvalues --- 0.07793 0.08734 0.09194 0.10540 0.12677 Eigenvalues --- 0.13325 0.14750 0.15781 0.15896 0.15972 Eigenvalues --- 0.15999 0.16008 0.16023 0.16055 0.16134 Eigenvalues --- 0.16921 0.17851 0.20111 0.20946 0.21638 Eigenvalues --- 0.22027 0.22550 0.22913 0.23337 0.24014 Eigenvalues --- 0.24160 0.24367 0.24606 0.24683 0.24997 Eigenvalues --- 0.25274 0.25905 0.26350 0.27711 0.28602 Eigenvalues --- 0.29581 0.29836 0.31049 0.32001 0.32468 Eigenvalues --- 0.33173 0.33967 0.34509 0.35055 0.35165 Eigenvalues --- 0.35349 0.35392 0.35431 0.35480 0.35547 Eigenvalues --- 0.35616 0.35753 0.35890 0.36009 0.36060 Eigenvalues --- 0.36157 0.36266 0.36754 0.41024 0.42480 Eigenvalues --- 0.42758 0.44233 0.44610 0.46058 0.46790 Eigenvalues --- 0.46922 0.48184 0.48413 0.49392 0.50116 Eigenvalues --- 0.51326 0.51824 0.52475 0.52836 0.53944 Eigenvalues --- 0.55489 0.56749 0.57246 0.59526 0.60788 Eigenvalues --- 0.65020 0.67703 1.42866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-5.26990907D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67763995D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002542 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 -0.00000 0.00000 0.00000 0.00000 2.54103 R4 2.55793 -0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 0.00000 0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 -0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 -0.00000 0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96314 0.00000 0.00000 0.00000 0.00000 2.96314 R22 2.77290 0.00000 0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 -0.00000 0.00000 -0.00000 -0.00000 2.77552 R25 2.98651 0.00000 0.00000 0.00000 0.00000 2.98652 R26 2.54025 0.00000 0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 -0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 0.00000 0.00000 0.00000 0.00000 2.05727 R31 2.51989 -0.00000 0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 -0.00000 0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 -0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79617 0.00000 0.00000 0.00000 0.00000 1.79617 A5 1.90787 0.00000 0.00000 -0.00000 -0.00000 1.90787 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 -0.00000 0.00000 0.00000 0.00000 1.99788 A10 2.15941 -0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 -0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 -0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88966 0.00000 0.00000 0.00000 0.00000 1.88966 A17 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A18 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A19 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A20 1.90505 -0.00000 0.00000 -0.00000 -0.00000 1.90505 A21 1.97114 0.00000 0.00000 0.00000 0.00000 1.97115 A22 2.00502 0.00000 0.00000 0.00000 0.00000 2.00502 A23 2.00656 -0.00000 0.00000 0.00000 0.00000 2.00656 A24 2.12703 -0.00000 0.00000 -0.00000 -0.00000 2.12703 A25 2.10828 -0.00000 0.00000 -0.00000 -0.00000 2.10828 A26 2.03169 0.00000 0.00000 -0.00000 -0.00000 2.03169 A27 2.15129 -0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94695 -0.00000 0.00000 -0.00000 -0.00000 1.94695 A29 2.08076 -0.00000 0.00000 -0.00000 -0.00000 2.08076 A30 2.10293 0.00000 0.00000 0.00000 0.00000 2.10293 A31 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A32 2.08294 0.00000 0.00000 -0.00000 -0.00000 2.08294 A33 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10749 -0.00000 0.00000 -0.00000 -0.00000 2.10749 A35 2.07241 0.00000 0.00000 0.00000 0.00000 2.07241 A36 2.08697 -0.00000 0.00000 -0.00000 -0.00000 2.08697 A37 2.03479 0.00000 0.00000 0.00000 0.00000 2.03479 A38 2.06153 0.00000 0.00000 0.00000 0.00000 2.06154 A39 2.17201 -0.00000 0.00000 -0.00000 -0.00000 2.17201 A40 2.12803 -0.00000 0.00000 -0.00000 -0.00000 2.12803 A41 2.05346 -0.00000 0.00000 0.00000 0.00000 2.05346 A42 2.11350 0.00000 0.00000 -0.00000 -0.00000 2.11350 A43 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A44 2.18929 0.00000 0.00000 -0.00000 -0.00000 2.18929 A45 2.02629 -0.00000 0.00000 0.00000 0.00000 2.02629 A46 2.14644 -0.00000 0.00000 -0.00000 -0.00000 2.14644 A47 1.92981 -0.00000 0.00000 -0.00000 -0.00000 1.92981 A48 1.94080 0.00000 0.00000 0.00000 0.00000 1.94080 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19489 -0.00000 0.00000 -0.00000 -0.00000 2.19489 A51 2.09906 -0.00000 0.00000 0.00000 0.00000 2.09906 A52 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A53 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A54 2.24915 -0.00000 0.00000 0.00000 0.00000 2.24915 A55 1.99344 0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07772 -0.00000 0.00000 0.00000 0.00000 2.07772 A57 2.21202 0.00000 0.00000 0.00000 0.00000 2.21202 A58 2.12018 0.00000 0.00000 0.00000 0.00000 2.12018 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07434 -0.00000 0.00000 -0.00000 -0.00000 2.07434 A61 2.10873 -0.00000 0.00000 0.00000 0.00000 2.10873 A62 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.07288 0.00000 0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A66 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A67 2.09400 0.00000 0.00000 -0.00000 -0.00000 2.09400 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09528 -0.00000 0.00000 -0.00000 -0.00000 2.09528 A70 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.09369 0.00000 0.00000 -0.00000 -0.00000 2.09369 A72 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A73 2.10883 -0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 0.00000 -0.00000 -0.00000 2.07645 A75 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A76 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00920 0.00000 0.00000 -0.00000 -0.00000 0.00920 D2 3.12517 0.00000 0.00000 -0.00001 -0.00001 3.12516 D3 -0.00783 -0.00000 0.00000 0.00000 0.00000 -0.00782 D4 3.14006 0.00000 0.00000 0.00001 0.00001 3.14006 D5 -0.81324 0.00000 0.00000 0.00002 0.00002 -0.81323 D6 1.73350 -0.00000 0.00000 0.00002 0.00002 1.73351 D7 2.95449 0.00000 0.00000 0.00002 0.00002 2.95450 D8 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D10 0.00769 -0.00000 0.00000 0.00000 0.00000 0.00769 D11 -3.13188 0.00000 0.00000 0.00000 0.00000 -3.13188 D12 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D13 3.12649 0.00000 0.00000 -0.00000 -0.00000 3.12649 D14 0.00525 -0.00000 0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00505 0.00000 0.00000 -0.00000 -0.00000 -0.00506 D17 3.13461 -0.00000 0.00000 -0.00000 -0.00000 3.13461 D18 -3.12953 0.00000 0.00000 0.00000 0.00000 -3.12953 D19 0.01014 -0.00000 0.00000 0.00000 0.00000 0.01014 D20 -0.87098 -0.00000 0.00000 -0.00001 -0.00001 -0.87100 D21 -3.02768 -0.00000 0.00000 -0.00001 -0.00001 -3.02769 D22 1.18541 -0.00000 0.00000 -0.00001 -0.00001 1.18540 D23 2.25195 -0.00000 0.00000 -0.00002 -0.00002 2.25193 D24 0.09526 -0.00000 0.00000 -0.00002 -0.00002 0.09524 D25 -1.97484 -0.00000 0.00000 -0.00002 -0.00002 -1.97486 D26 -0.00786 -0.00000 0.00000 0.00000 0.00000 -0.00786 D27 -3.12538 -0.00000 0.00000 0.00001 0.00001 -3.12538 D28 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D29 -3.14060 0.00000 0.00000 -0.00000 -0.00000 -3.14061 D30 1.15002 -0.00000 0.00000 -0.00001 -0.00001 1.15002 D31 -1.34979 -0.00000 0.00000 -0.00001 -0.00001 -1.34980 D32 -2.65835 0.00000 0.00000 -0.00001 -0.00001 -2.65836 D33 -3.01849 -0.00000 0.00000 -0.00001 -0.00001 -3.01850 D34 0.76488 -0.00000 0.00000 -0.00001 -0.00001 0.76487 D35 -0.54368 -0.00000 0.00000 -0.00001 -0.00001 -0.54369 D36 -0.92345 -0.00000 0.00000 -0.00001 -0.00001 -0.92345 D37 2.85992 -0.00000 0.00000 -0.00001 -0.00001 2.85991 D38 1.55136 0.00000 0.00000 -0.00001 -0.00001 1.55136 D39 -0.03814 0.00000 0.00000 0.00000 0.00000 -0.03813 D40 -2.56368 0.00000 0.00000 0.00000 0.00000 -2.56368 D41 2.45032 0.00000 0.00000 0.00001 0.00001 2.45033 D42 -0.07523 0.00000 0.00000 0.00000 0.00000 -0.07522 D43 0.10053 -0.00000 0.00000 -0.00000 -0.00000 0.10052 D44 2.67384 -0.00000 0.00000 -0.00000 -0.00000 2.67384 D45 -2.36174 -0.00000 0.00000 -0.00000 -0.00000 -2.36174 D46 0.21157 -0.00000 0.00000 0.00000 0.00000 0.21157 D47 -2.85263 -0.00000 0.00000 -0.00000 -0.00000 -2.85263 D48 0.30341 -0.00000 0.00000 -0.00000 -0.00000 0.30340 D49 -0.25728 -0.00000 0.00000 -0.00000 -0.00000 -0.25728 D50 2.89876 -0.00000 0.00000 -0.00000 -0.00000 2.89876 D51 2.32185 -0.00000 0.00000 -0.00000 -0.00000 2.32185 D52 -0.80530 0.00000 0.00000 -0.00000 -0.00000 -0.80530 D53 0.03046 0.00000 0.00000 0.00000 0.00000 0.03046 D54 3.04216 0.00000 0.00000 0.00000 0.00000 3.04216 D55 -2.52106 0.00000 0.00000 0.00000 0.00000 -2.52106 D56 0.49064 0.00000 0.00000 0.00000 0.00000 0.49064 D57 1.19109 0.00000 0.00000 0.00000 0.00000 1.19109 D58 -2.08039 0.00000 0.00000 0.00000 0.00000 -2.08039 D59 -0.21495 0.00000 0.00000 0.00000 0.00000 -0.21495 D60 -2.56676 0.00000 0.00000 0.00000 0.00000 -2.56676 D61 2.31334 0.00000 0.00000 -0.00000 -0.00000 2.31334 D62 -0.03847 0.00000 0.00000 -0.00000 -0.00000 -0.03847 D63 3.13312 0.00000 0.00000 0.00000 0.00000 3.13312 D64 -0.20402 0.00000 0.00000 0.00000 0.00000 -0.20402 D65 -0.02306 0.00000 0.00000 0.00000 0.00000 -0.02306 D66 2.92299 0.00000 0.00000 0.00000 0.00000 2.92299 D67 -2.84909 -0.00000 0.00000 -0.00000 -0.00000 -2.84909 D68 0.46852 -0.00000 0.00000 -0.00000 -0.00000 0.46852 D69 0.48412 0.00000 0.00000 0.00000 0.00000 0.48412 D70 -2.48146 0.00000 0.00000 0.00000 0.00000 -2.48146 D71 -0.25695 -0.00000 0.00000 -0.00000 -0.00000 -0.25695 D72 2.69625 -0.00000 0.00000 -0.00000 -0.00000 2.69625 D73 2.76717 0.00000 0.00000 0.00000 0.00000 2.76717 D74 -0.24004 0.00000 0.00000 0.00000 0.00000 -0.24004 D75 -0.09100 0.00000 0.00000 0.00003 0.00003 -0.09098 D76 3.02348 0.00000 0.00000 0.00002 0.00002 3.02350 D77 1.24801 -0.00000 0.00000 0.00002 0.00002 1.24803 D78 -1.92069 0.00000 0.00000 0.00002 0.00002 -1.92067 D79 -2.68762 -0.00000 0.00000 0.00002 0.00002 -2.68760 D80 0.42686 -0.00000 0.00000 0.00002 0.00002 0.42688 D81 0.00533 0.00000 0.00000 -0.00000 -0.00000 0.00533 D82 -3.13557 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.13995 -0.00000 0.00000 -0.00001 -0.00001 3.13994 D84 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D85 3.14098 -0.00000 0.00000 -0.00004 -0.00004 3.14093 D86 -0.00063 -0.00000 0.00000 -0.00005 -0.00005 -0.00067 D87 -0.00134 -0.00000 0.00000 -0.00005 -0.00005 -0.00139 D88 3.14024 -0.00000 0.00000 -0.00005 -0.00005 3.14019 D89 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D90 0.00022 -0.00000 0.00000 -0.00001 -0.00001 0.00022 D91 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D92 -3.14136 -0.00000 0.00000 -0.00001 -0.00001 -3.14136 D93 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D94 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D95 0.00015 0.00000 0.00000 0.00000 0.00000 0.00016 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14150 D97 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D98 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D100 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00024 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D103 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D104 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 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 0.000129 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.516345D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733318 5.276096 7.319228 2 9 0 -1.124140 7.878258 3.771865 3 9 0 3.834222 9.718511 3.961275 4 8 0 3.139187 5.677387 4.877619 5 1 0 3.376305 5.429700 3.957924 6 7 0 5.318339 7.406731 0.969473 7 7 0 4.494926 6.002085 2.518936 8 7 0 4.996973 7.113153 3.110062 9 7 0 2.017025 7.547529 8.471823 10 7 0 -0.448366 9.374286 15.437603 11 6 0 4.707976 6.228364 1.237030 12 6 0 5.478112 7.936541 2.169316 13 6 0 4.934106 7.260038 4.554910 14 6 0 3.530505 6.987245 5.059296 15 6 0 2.380847 8.044485 4.920577 16 6 0 1.044651 7.520203 4.566592 17 6 0 0.090929 8.347720 4.105489 18 6 0 0.283512 9.778243 4.193677 19 6 0 1.558970 10.217525 4.182542 20 6 0 2.589607 9.395835 4.384411 21 6 0 3.039717 7.615083 6.291400 22 6 0 2.290640 6.927849 7.363308 23 6 0 1.090276 5.482045 8.895680 24 6 0 1.333315 6.743642 9.357392 25 6 0 0.942631 7.293549 10.668637 26 6 0 0.246419 6.522527 11.606315 27 6 0 -0.113463 7.052237 12.832458 28 6 0 0.220992 8.374232 13.142783 29 6 0 0.916213 9.154747 12.215223 30 6 0 1.270966 8.614277 10.991188 31 6 0 -0.149456 8.927608 14.412422 32 1 0 4.413035 5.519275 0.476848 33 1 0 5.924999 8.892396 2.399083 34 1 0 0.837736 6.466636 4.694979 35 1 0 -0.579351 10.398478 4.430224 36 1 0 3.646791 8.420250 6.691231 37 1 0 0.580791 4.667167 9.387402 38 1 0 -0.020638 5.496336 11.382901 39 1 0 -0.652597 6.446848 13.551679 40 1 0 1.175255 10.179270 12.456015 41 1 0 1.809424 9.212491 10.267278 42 1 0 5.278837 8.256618 4.810844 43 1 0 5.595462 6.522502 5.016061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245960 0.000000 3 F 5.951865 5.292236 0.000000 4 O 2.845867 4.923666 4.201600 0.000000 5 H 3.744512 5.126798 4.313188 0.981536 0.000000 6 N 7.596800 7.041397 4.061749 4.797180 4.075657 7 N 5.585369 6.055061 4.040877 2.739862 1.910399 8 N 5.634120 6.204143 2.977321 2.938886 2.485849 9 N 2.562883 5.662676 5.325449 4.204162 5.167990 10 N 9.352161 11.780671 12.254189 11.749505 12.726779 11 C 6.837291 6.569713 4.512879 4.002320 3.132807 12 C 6.900946 6.794210 3.014781 4.231933 3.728399 13 C 4.671459 6.139845 2.757940 2.414676 2.476544 14 C 3.356369 4.910917 2.959342 1.379081 1.913829 15 C 3.719785 3.692168 2.415558 2.485977 2.958840 16 C 3.617635 2.337403 3.602870 2.807096 3.190186 17 C 4.739245 1.344653 3.988999 4.125378 4.396626 18 C 5.669245 2.401948 3.558809 5.043776 5.341420 19 C 5.855504 3.583282 2.339818 4.857271 5.126054 20 C 5.130169 4.058346 1.353599 3.791062 4.065834 21 C 2.869490 4.873913 3.238075 2.400696 3.214701 22 C 1.743800 5.046034 4.663075 2.909009 3.875533 23 C 1.714968 6.074450 7.058699 4.514533 5.441516 24 C 2.543188 6.206815 6.649997 4.946356 5.920685 25 C 3.989215 7.223496 7.696132 6.400994 7.377694 26 C 4.705695 8.068150 9.029578 7.372768 8.335967 27 C 6.079555 9.154132 10.069317 8.703414 9.673080 28 C 6.767523 9.479951 9.958043 9.170702 10.148296 29 C 6.299394 8.779679 8.772701 8.418675 9.386747 30 C 4.984025 7.641785 7.563682 7.035005 8.002548 31 C 8.197059 10.736508 11.212569 10.596772 11.574233 32 H 7.352427 6.861651 5.487242 4.584155 3.633280 33 H 7.406460 7.252818 2.737564 4.923431 4.573411 34 H 3.017637 2.587233 4.482404 2.439867 2.839511 35 H 6.319302 2.661154 4.490200 6.026308 6.368597 36 H 3.733828 5.619452 3.028740 3.327183 4.060482 37 H 2.444678 6.689704 8.095909 5.282431 6.154314 38 H 4.431512 8.051033 9.368417 7.234360 8.165411 39 H 6.775448 9.895254 11.082021 9.497843 10.454989 40 H 7.123141 9.273421 8.913082 9.030840 9.981012 41 H 4.918536 7.250957 6.642405 6.581311 7.521474 42 H 5.267467 6.497749 2.223918 3.351864 3.512629 43 H 4.666291 6.967005 3.798554 2.601283 2.690451 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197789 6.630630 6.149573 0.000000 10 N 15.698819 14.237269 13.665018 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830941 15.431817 12 C 1.321305 2.197955 1.339576 7.200836 14.602660 13 C 3.608948 2.433211 1.453655 4.892261 12.323719 14 C 4.483187 2.890342 2.442518 3.774901 11.368317 15 C 4.964555 3.795867 3.315035 3.604258 10.971812 16 C 5.587177 4.289752 4.231786 4.024560 11.128594 17 C 6.168134 5.235872 5.155997 4.838907 11.391290 18 C 6.431877 5.899164 5.522104 5.126762 11.274959 19 C 5.688341 5.399755 4.754703 5.073128 11.463719 20 C 4.802531 4.315990 3.553872 4.522281 11.463106 21 C 5.792964 4.353261 3.768779 2.409296 9.945579 22 C 7.090657 5.402208 5.044668 1.299105 8.870256 23 C 9.187256 7.247410 7.169112 2.303202 7.766191 24 C 9.310064 7.570349 7.251763 1.377652 6.860294 25 C 10.641118 8.983557 8.579177 2.458622 5.385850 26 C 11.817300 10.044956 9.752073 3.743089 4.826389 27 C 13.052224 11.344991 10.983864 4.878467 3.505831 28 C 13.232856 11.694431 11.182836 5.072184 2.591205 29 C 12.202507 10.805760 10.184531 4.219951 3.506280 30 C 10.875392 9.433796 8.845826 2.835799 4.827455 31 C 14.591872 13.099007 12.550750 6.472170 1.157525 32 H 2.150521 2.099984 3.132929 8.589196 16.196250 33 H 2.149191 3.226975 2.128950 7.345685 14.520847 34 H 5.902455 4.280890 4.497688 4.101658 11.203234 35 H 7.463919 6.980657 6.605420 5.586018 11.055701 36 H 6.046470 4.896417 4.044288 2.566766 9.704613 37 H 10.040473 8.017374 8.055464 3.346272 7.734408 38 H 11.857224 9.960722 9.809709 4.102906 5.626905 39 H 13.960135 12.182621 11.890710 5.843229 3.488310 40 H 12.521692 11.278947 10.552414 4.848550 3.489127 41 H 10.100615 8.806556 8.111315 2.457409 5.644117 42 H 3.934462 3.309120 2.068724 4.954290 12.123450 43 H 4.151329 2.778065 2.083241 5.079191 12.380188 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070879 3.611969 1.516218 0.000000 15 C 4.720418 4.144169 2.695960 1.568029 0.000000 16 C 5.116130 5.057256 3.898164 2.589647 1.478376 17 C 5.834112 5.739301 4.984114 3.819860 2.449499 18 C 6.396818 5.871437 5.300930 4.368287 2.816578 19 C 5.874154 4.961415 4.502991 3.884632 2.437680 20 C 4.942303 3.921689 3.176062 2.672464 1.468741 21 C 5.500249 4.800071 2.594256 1.467357 1.580396 22 C 6.622996 6.176973 3.871093 2.617110 2.687368 23 C 8.502921 8.397715 6.064534 4.789383 4.902358 24 C 8.808753 8.382767 6.024633 4.833283 4.740764 25 C 10.211153 9.655179 7.301414 6.185113 5.972651 26 C 11.292214 10.882417 8.499450 7.339254 7.181311 27 C 12.584872 12.072710 9.697368 8.585149 8.354879 28 C 12.902897 12.175626 9.859333 8.844172 8.507549 29 C 11.977559 11.100235 8.855156 7.920852 7.522613 30 C 10.613633 9.797185 7.528494 6.552869 6.197485 31 C 14.299354 13.510936 11.215790 10.236605 9.862934 32 H 1.080589 3.137197 4.464567 4.892098 5.500291 33 H 3.150964 1.079889 2.879939 4.054619 4.431466 34 H 5.195474 5.483857 4.174848 2.766725 2.218490 35 H 7.452661 6.918504 6.345357 5.378026 3.813725 36 H 5.973172 4.902594 2.750843 2.174911 2.208852 37 H 9.268202 9.315220 7.001951 5.728532 5.882092 38 H 11.217591 11.003681 8.618677 7.404148 7.349954 39 H 13.432575 13.013953 10.621412 9.482139 9.287096 40 H 12.407877 11.373680 9.223792 8.393312 7.924241 41 H 9.942434 8.981331 6.797563 5.919199 5.502543 42 H 4.148715 2.668301 1.085132 2.174787 2.907815 43 H 3.892971 3.180760 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411875 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638987 3.743036 4.083671 3.662322 2.647694 22 C 3.118492 4.179491 4.711674 4.634068 3.879970 23 C 4.785098 5.670689 6.420048 6.697620 6.157701 24 C 4.861907 5.630193 6.080694 6.236815 5.774335 25 C 6.107105 6.701611 6.966581 7.141354 6.828150 26 C 7.154735 7.721263 8.096188 8.395726 8.118025 27 C 8.359711 8.824967 9.067373 9.361471 9.174342 28 C 8.657877 9.038269 9.058789 9.245206 9.130339 29 C 7.822390 8.191470 8.070580 8.128137 8.011242 30 C 6.521016 6.991165 6.966781 7.000787 6.782267 31 C 10.017337 10.326031 10.263226 10.451462 10.405898 32 H 5.663544 6.312507 7.000470 6.629586 5.798417 33 H 5.513511 6.102857 5.985955 4.898867 3.914053 34 H 1.081343 2.108009 3.394880 3.853822 3.427202 35 H 3.307634 2.181819 1.088659 2.160209 3.324107 36 H 3.477831 4.397212 4.403812 3.725951 2.718606 37 H 5.620960 6.456396 7.292891 7.671628 7.171162 38 H 7.189781 7.816877 8.373302 8.753854 8.426051 39 H 9.206766 9.664195 9.977310 10.338751 10.161064 40 H 8.326506 8.617519 8.319992 8.282455 8.231948 41 H 5.995543 6.455130 6.287855 6.172264 5.937207 42 H 4.304683 5.236432 5.258280 4.251744 2.951545 43 H 4.680524 5.870303 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890044 2.424744 0.000000 24 C 3.615457 2.219634 1.365237 0.000000 25 C 4.864294 3.588323 2.539039 1.474582 0.000000 26 C 6.102829 4.727180 3.023614 2.507566 1.399438 27 C 7.283185 5.975516 4.405987 3.776835 2.419854 28 C 7.447347 6.306965 5.211361 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722895 6.621426 5.702775 4.228325 32 H 6.331463 7.342477 9.050903 9.478809 10.911659 33 H 5.010639 6.458447 8.786968 8.609226 9.786001 34 H 2.952324 3.073048 4.321930 4.696853 6.031531 35 H 4.930407 5.374485 6.848303 6.425971 7.132658 36 H 1.084756 2.125582 4.475312 3.907890 4.939807 37 H 4.931710 3.482990 1.079534 2.208833 2.944550 38 H 6.307000 4.852665 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064266 4.650159 3.401998 40 H 6.932082 6.144225 5.894670 4.629253 3.402385 41 H 4.457907 3.726151 4.039144 2.673908 2.143539 42 H 2.759940 4.148496 6.475197 6.207040 7.351457 43 H 3.058113 4.073785 6.035785 6.087853 7.361723 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421107 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452467 1.433680 2.452534 3.717609 32 H 11.926116 13.247651 13.643677 12.776301 11.401884 33 H 11.074099 12.194447 12.175027 11.023311 9.775563 34 H 6.936810 8.213786 8.682435 7.986624 6.666505 35 H 8.197632 9.056043 8.980357 8.024325 7.046509 36 H 6.270721 7.329779 7.304844 6.205646 4.916485 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387021 3.865792 3.390328 2.143747 1.082517 42 H 8.631960 9.740315 9.747658 8.640831 7.374795 43 H 8.487857 9.693736 9.917532 8.980647 7.666741 31 32 33 34 35 31 C 0.000000 32 H 15.054344 0.000000 33 H 13.461818 4.166409 0.000000 34 H 10.072717 5.610070 6.085696 0.000000 35 H 10.099136 8.022451 6.978565 4.187793 0.000000 36 H 8.618915 6.900821 4.882180 3.961366 5.185153 37 H 6.628382 9.737050 9.759596 5.032190 7.665994 38 H 4.579107 11.772849 11.295698 6.812237 8.525425 39 H 2.673611 14.052481 13.176717 8.981237 9.940910 40 H 2.673770 13.255158 11.196339 8.609951 8.218273 41 H 4.593538 10.782910 8.885320 6.287640 6.417477 42 H 11.050199 5.198670 2.576495 4.789660 6.249063 43 H 11.272986 4.796775 3.545922 4.768876 7.314007 36 37 38 39 40 36 H 0.000000 37 H 5.545749 0.000000 38 H 6.634085 2.243046 0.000000 39 H 8.333355 4.693583 2.450806 0.000000 40 H 6.514245 6.336645 4.950920 4.297964 0.000000 41 H 4.097765 4.789958 4.289936 4.949507 2.475359 42 H 2.495236 7.476676 8.882315 10.717247 8.887330 43 H 3.194520 6.906361 8.551623 10.578315 9.394845 41 42 43 41 H 0.000000 42 H 6.536298 0.000000 43 H 7.010378 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202189 0.0637652 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4149286017 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000032 -0.000021 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 589. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3174. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1930 31. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000980 0.000000270 -0.000000495 2 9 0.000000570 0.000001925 -0.000000509 3 9 0.000001460 -0.000000078 0.000000628 4 8 -0.000000406 -0.000000022 -0.000000085 5 1 -0.000000426 0.000000142 -0.000000251 6 7 0.000000873 -0.000000205 0.000000727 7 7 -0.000000061 -0.000000228 0.000000060 8 7 0.000000397 -0.000000385 0.000000321 9 7 -0.000000062 -0.000000258 -0.000000047 10 7 -0.000000728 -0.000000415 0.000000214 11 6 0.000000426 0.000000209 -0.000000007 12 6 0.000000998 -0.000000342 0.000000390 13 6 0.000000310 -0.000000722 0.000000472 14 6 0.000000168 -0.000000089 0.000000113 15 6 0.000000272 0.000000062 0.000000195 16 6 0.000000486 0.000000858 -0.000000214 17 6 0.000000868 0.000001387 -0.000000121 18 6 0.000001203 0.000001302 0.000000113 19 6 0.000001371 0.000000822 0.000000392 20 6 0.000001186 0.000000207 0.000000512 21 6 -0.000000061 -0.000000192 0.000000002 22 6 -0.000000273 -0.000000165 -0.000000222 23 6 -0.000001313 -0.000000045 -0.000000538 24 6 -0.000000739 -0.000000183 -0.000000249 25 6 -0.000000723 -0.000000267 -0.000000233 26 6 -0.000001216 -0.000000171 -0.000000418 27 6 -0.000001167 -0.000000371 -0.000000533 28 6 -0.000000641 -0.000000338 -0.000000200 29 6 -0.000000188 -0.000000513 0.000000000 30 6 -0.000000236 -0.000000274 0.000000075 31 6 -0.000000626 -0.000000655 -0.000000329 32 1 0.000000171 0.000000307 0.000000009 33 1 0.000001256 -0.000000695 0.000000850 34 1 -0.000000098 0.000001054 -0.000000414 35 1 0.000001542 0.000001533 0.000000071 36 1 0.000000363 -0.000000582 0.000000378 37 1 -0.000001607 0.000000183 -0.000000799 38 1 -0.000001529 0.000000031 -0.000000741 39 1 -0.000001508 -0.000000142 -0.000000657 40 1 0.000000139 -0.000000631 0.000000327 41 1 0.000000080 -0.000000498 0.000000257 42 1 0.000000613 -0.000000834 0.000000613 43 1 -0.000000159 -0.000000990 0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001925 RMS 0.000000657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000056 Search for a local minimum. Step number 224 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= -1.91D-11 DEPred=-2.52D-11 R= 7.59D-01 Trust test= 7.59D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00268 0.00308 0.00428 0.00813 0.01031 Eigenvalues --- 0.01224 0.01536 0.01579 0.01695 0.01833 Eigenvalues --- 0.01876 0.01977 0.02049 0.02079 0.02116 Eigenvalues --- 0.02138 0.02170 0.02181 0.02195 0.02220 Eigenvalues --- 0.02228 0.02235 0.02288 0.02356 0.02448 Eigenvalues --- 0.02518 0.02571 0.02598 0.02658 0.02866 Eigenvalues --- 0.03655 0.03994 0.04478 0.05527 0.05656 Eigenvalues --- 0.05926 0.05988 0.06612 0.06732 0.07592 Eigenvalues --- 0.07793 0.08734 0.09194 0.10540 0.12677 Eigenvalues --- 0.13325 0.14750 0.15781 0.15896 0.15972 Eigenvalues --- 0.15999 0.16008 0.16023 0.16055 0.16134 Eigenvalues --- 0.16921 0.17851 0.20111 0.20946 0.21638 Eigenvalues --- 0.22027 0.22550 0.22913 0.23337 0.24014 Eigenvalues --- 0.24160 0.24367 0.24606 0.24683 0.24997 Eigenvalues --- 0.25274 0.25905 0.26350 0.27711 0.28602 Eigenvalues --- 0.29581 0.29836 0.31049 0.32001 0.32468 Eigenvalues --- 0.33173 0.33967 0.34509 0.35055 0.35165 Eigenvalues --- 0.35349 0.35392 0.35431 0.35480 0.35547 Eigenvalues --- 0.35616 0.35753 0.35890 0.36009 0.36060 Eigenvalues --- 0.36157 0.36266 0.36754 0.41024 0.42480 Eigenvalues --- 0.42758 0.44233 0.44610 0.46058 0.46790 Eigenvalues --- 0.46922 0.48184 0.48413 0.49392 0.50116 Eigenvalues --- 0.51326 0.51824 0.52475 0.52836 0.53944 Eigenvalues --- 0.55489 0.56749 0.57246 0.59526 0.60788 Eigenvalues --- 0.65020 0.67703 1.42866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-4.28158052D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67763983D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002350 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 0.00000 0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 -0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96314 -0.00000 0.00000 0.00000 0.00000 2.96315 R22 2.77290 -0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 -0.00000 0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98652 -0.00000 0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 -0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 -0.00000 0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 0.00000 0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 -0.00000 0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 0.00000 0.00000 0.00000 0.00000 2.51989 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64456 0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 0.00000 0.00000 2.70926 R45 2.61590 -0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79617 -0.00000 0.00000 -0.00000 -0.00000 1.79617 A5 1.90787 -0.00000 0.00000 0.00000 0.00000 1.90787 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 -0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99788 0.00000 0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93104 0.00000 0.00000 -0.00000 -0.00000 1.93104 A16 1.88966 -0.00000 0.00000 -0.00000 -0.00000 1.88966 A17 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A18 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A19 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A20 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A21 1.97115 -0.00000 0.00000 -0.00000 -0.00000 1.97114 A22 2.00502 -0.00000 0.00000 -0.00000 -0.00000 2.00502 A23 2.00656 -0.00000 0.00000 -0.00000 -0.00000 2.00656 A24 2.12703 0.00000 0.00000 0.00000 0.00000 2.12703 A25 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A26 2.03169 0.00000 0.00000 0.00000 0.00000 2.03169 A27 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94695 0.00000 0.00000 0.00000 0.00000 1.94695 A29 2.08076 0.00000 0.00000 0.00000 0.00000 2.08076 A30 2.10293 -0.00000 0.00000 -0.00000 -0.00000 2.10293 A31 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A32 2.08294 -0.00000 0.00000 0.00000 0.00000 2.08294 A33 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10749 0.00000 0.00000 0.00000 0.00000 2.10749 A35 2.07241 -0.00000 0.00000 -0.00000 -0.00000 2.07240 A36 2.08697 0.00000 0.00000 0.00000 0.00000 2.08697 A37 2.03479 -0.00000 0.00000 -0.00000 -0.00000 2.03479 A38 2.06154 -0.00000 0.00000 -0.00000 -0.00000 2.06153 A39 2.17201 0.00000 0.00000 0.00000 0.00000 2.17201 A40 2.12803 -0.00000 0.00000 0.00000 0.00000 2.12803 A41 2.05346 0.00000 0.00000 -0.00000 -0.00000 2.05346 A42 2.11350 0.00000 0.00000 0.00000 0.00000 2.11350 A43 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A44 2.18929 0.00000 0.00000 0.00000 0.00000 2.18929 A45 2.02629 -0.00000 0.00000 -0.00000 -0.00000 2.02629 A46 2.14644 -0.00000 0.00000 0.00000 0.00000 2.14644 A47 1.92981 0.00000 0.00000 0.00000 0.00000 1.92981 A48 1.94080 -0.00000 0.00000 -0.00000 -0.00000 1.94080 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19489 0.00000 0.00000 0.00000 0.00000 2.19489 A51 2.09906 -0.00000 0.00000 -0.00000 -0.00000 2.09906 A52 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A53 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A54 2.24915 0.00000 0.00000 0.00000 0.00000 2.24915 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07772 0.00000 0.00000 -0.00000 -0.00000 2.07772 A57 2.21202 -0.00000 0.00000 -0.00000 -0.00000 2.21202 A58 2.12018 -0.00000 0.00000 -0.00000 -0.00000 2.12018 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07434 0.00000 0.00000 0.00000 0.00000 2.07434 A61 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A62 2.10157 0.00000 0.00000 -0.00000 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0.00015 D96 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D98 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 D100 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D101 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D103 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D104 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D105 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.203756D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733274 5.276108 7.319216 2 9 0 -1.124132 7.878250 3.771828 3 9 0 3.834226 9.718507 3.961282 4 8 0 3.139185 5.677384 4.877625 5 1 0 3.376295 5.429703 3.957926 6 7 0 5.318361 7.406736 0.969485 7 7 0 4.494911 6.002100 2.518936 8 7 0 4.996975 7.113155 3.110070 9 7 0 2.017026 7.547526 8.471828 10 7 0 -0.448342 9.374284 15.437616 11 6 0 4.707973 6.228381 1.237032 12 6 0 5.478137 7.936537 2.169331 13 6 0 4.934105 7.260035 4.554919 14 6 0 3.530503 6.987243 5.059300 15 6 0 2.380844 8.044482 4.920573 16 6 0 1.044652 7.520199 4.566577 17 6 0 0.090933 8.347715 4.105463 18 6 0 0.283514 9.778237 4.193650 19 6 0 1.558971 10.217521 4.182527 20 6 0 2.589608 9.395831 4.384407 21 6 0 3.039706 7.615084 6.291400 22 6 0 2.290626 6.927850 7.363306 23 6 0 1.090239 5.482056 8.895670 24 6 0 1.333304 6.743644 9.357393 25 6 0 0.942632 7.293548 10.668642 26 6 0 0.246448 6.522517 11.606334 27 6 0 -0.113428 7.052226 12.832480 28 6 0 0.221006 8.374230 13.142793 29 6 0 0.916200 9.154753 12.215220 30 6 0 1.270947 8.614284 10.991183 31 6 0 -0.149436 8.927604 14.412434 32 1 0 4.413022 5.519301 0.476846 33 1 0 5.925042 8.892382 2.399106 34 1 0 0.837735 6.466632 4.694964 35 1 0 -0.579352 10.398471 4.430188 36 1 0 3.646777 8.420252 6.691232 37 1 0 0.580737 4.667184 9.387385 38 1 0 -0.020588 5.496318 11.382930 39 1 0 -0.652539 6.446830 13.551711 40 1 0 1.175225 10.179283 12.456004 41 1 0 1.809384 9.212505 10.267263 42 1 0 5.278838 8.256613 4.810857 43 1 0 5.595458 6.522496 5.016070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245939 0.000000 3 F 5.951859 5.292236 0.000000 4 O 2.845870 4.923665 4.201600 0.000000 5 H 3.744513 5.126779 4.313184 0.981536 0.000000 6 N 7.596809 7.041390 4.061747 4.797188 4.075667 7 N 5.585372 6.055025 4.040860 2.739862 1.910401 8 N 5.634128 6.204132 2.977315 2.938889 2.485855 9 N 2.562883 5.662707 5.325448 4.204161 5.167987 10 N 9.352161 11.780722 12.254188 11.749503 12.726777 11 C 6.837296 6.569682 4.512865 4.002325 3.132813 12 C 6.900956 6.794215 3.014788 4.231941 3.728409 13 C 4.671469 6.139842 2.757938 2.414676 2.476548 14 C 3.356372 4.910917 2.959340 1.379081 1.913828 15 C 3.719775 3.692168 2.415558 2.485976 2.958831 16 C 3.617618 2.337403 3.602870 2.807096 3.190171 17 C 4.739225 1.344653 3.988998 4.125378 4.396608 18 C 5.669226 2.401948 3.558809 5.043776 5.341405 19 C 5.855489 3.583282 2.339818 4.857270 5.126042 20 C 5.130159 4.058346 1.353599 3.791061 4.065825 21 C 2.869491 4.873915 3.238071 2.400695 3.214698 22 C 1.743800 5.046043 4.663072 2.909009 3.875531 23 C 1.714968 6.074450 7.058695 4.514535 5.441517 24 C 2.543188 6.206840 6.649995 4.946356 5.920684 25 C 3.989215 7.223533 7.696130 6.400993 7.377692 26 C 4.705695 8.068208 9.029581 7.372768 8.335966 27 C 6.079554 9.154193 10.069318 8.703413 9.673078 28 C 6.767523 9.479999 9.958041 9.170701 10.148294 29 C 6.299394 8.779709 8.772696 8.418674 9.386745 30 C 4.984025 7.641808 7.563677 7.035004 8.002546 31 C 8.197058 10.736557 11.212567 10.596771 11.574231 32 H 7.352429 6.861605 5.487224 4.584158 3.633283 33 H 7.406473 7.252840 2.737588 4.923440 4.573421 34 H 3.017620 2.587232 4.482404 2.439867 2.839495 35 H 6.319282 2.661153 4.490200 6.026307 6.368582 36 H 3.733832 5.619454 3.028735 3.327183 4.060481 37 H 2.444679 6.689694 8.095904 5.282434 6.154316 38 H 4.431512 8.051104 9.368422 7.234359 8.165411 39 H 6.775448 9.895326 11.082025 9.497842 10.454988 40 H 7.123141 9.273441 8.913075 9.030839 9.981009 41 H 4.918536 7.250960 6.642396 6.581311 7.521472 42 H 5.267475 6.497751 2.223919 3.351864 3.512632 43 H 4.666308 6.967001 3.798553 2.601279 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197791 6.630624 6.149570 0.000000 10 N 15.698818 14.237263 13.665012 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431813 12 C 1.321305 2.197955 1.339576 7.200839 14.602659 13 C 3.608948 2.433212 1.453655 4.892257 12.323712 14 C 4.483190 2.890335 2.442518 3.774900 11.368316 15 C 4.964556 3.795848 3.315031 3.604267 10.971821 16 C 5.587175 4.289725 4.231779 4.024580 11.128619 17 C 6.168128 5.235838 5.155987 4.838933 11.391327 18 C 6.431869 5.899131 5.522094 5.126786 11.274996 19 C 5.688335 5.399727 4.754695 5.073143 11.463741 20 C 4.802528 4.315967 3.553866 4.522288 11.463116 21 C 5.792966 4.353254 3.768779 2.409295 9.945578 22 C 7.090660 5.402204 5.044669 1.299105 8.870257 23 C 9.187263 7.247411 7.169117 2.303202 7.766191 24 C 9.310068 7.570346 7.251763 1.377653 6.860294 25 C 10.641121 8.983553 8.579175 2.458622 5.385850 26 C 11.817305 10.044952 9.752069 3.743090 4.826389 27 C 13.052227 11.344987 10.983860 4.878467 3.505832 28 C 13.232856 11.694426 11.182831 5.072183 2.591206 29 C 12.202505 10.805754 10.184528 4.219951 3.506280 30 C 10.875392 9.433791 8.845824 2.835799 4.827455 31 C 14.591871 13.099001 12.550745 6.472169 1.157525 32 H 2.150522 2.099984 3.132929 8.589192 16.196246 33 H 2.149191 3.226975 2.128950 7.345691 14.520847 34 H 5.902457 4.280867 4.497684 4.101678 11.203258 35 H 7.463910 6.980624 6.605410 5.586047 11.055749 36 H 6.046470 4.896411 4.044287 2.566760 9.704607 37 H 10.040481 8.017378 8.055471 3.346273 7.734409 38 H 11.857230 9.960719 9.809705 4.102906 5.626906 39 H 13.960139 12.182617 11.890705 5.843229 3.488311 40 H 12.521689 11.278940 10.552411 4.848549 3.489127 41 H 10.100613 8.806550 8.111314 2.457409 5.644116 42 H 3.934461 3.309119 2.068724 4.954284 12.123440 43 H 4.151327 2.778074 2.083241 5.079185 12.380179 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070877 3.611974 1.516218 0.000000 15 C 4.720405 4.144178 2.695961 1.568029 0.000000 16 C 5.116110 5.057264 3.898162 2.589647 1.478376 17 C 5.834084 5.739307 4.984112 3.819860 2.449499 18 C 6.396789 5.871442 5.300930 4.368287 2.816579 19 C 5.874129 4.961421 4.502991 3.884631 2.437680 20 C 4.942285 3.921696 3.176061 2.672463 1.468741 21 C 5.500245 4.800076 2.594258 1.467357 1.580395 22 C 6.622995 6.176978 3.871094 2.617111 2.687369 23 C 8.502925 8.397723 6.064539 4.789385 4.902355 24 C 8.808754 8.382772 6.024631 4.833283 4.740769 25 C 10.211153 9.655181 7.301410 6.185112 5.972659 26 C 11.292216 10.882419 8.499442 7.339253 7.181324 27 C 12.584873 12.072710 9.697360 8.585148 8.354893 28 C 12.902894 12.175626 9.859326 8.844171 8.507558 29 C 11.977555 11.100235 8.855153 7.920851 7.522617 30 C 10.613629 9.797186 7.528493 6.552868 6.197487 31 C 14.299351 13.510935 11.215783 10.236604 9.862943 32 H 1.080589 3.137197 4.464567 4.892093 5.500272 33 H 3.150964 1.079889 2.879938 4.054628 4.431487 34 H 5.195460 5.483865 4.174848 2.766726 2.218490 35 H 7.452631 6.918509 6.345357 5.378026 3.813726 36 H 5.973168 4.902596 2.750846 2.174911 2.208852 37 H 9.268207 9.315230 7.001959 5.728535 5.882086 38 H 11.217595 11.003683 8.618667 7.404147 7.349971 39 H 13.432577 13.013954 10.621402 9.482138 9.287112 40 H 12.407871 11.373680 9.223791 8.393311 7.924242 41 H 9.942428 8.981333 6.797565 5.919199 5.502539 42 H 4.148715 2.668300 1.085132 2.174787 2.907818 43 H 3.892976 3.180755 1.092709 2.117049 3.557992 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743038 4.083673 3.662321 2.647692 22 C 3.118497 4.179498 4.711679 4.634070 3.879969 23 C 4.785097 5.670687 6.420044 6.697615 6.157697 24 C 4.861921 5.630212 6.080711 6.236824 5.774338 25 C 6.107125 6.701640 6.966608 7.141370 6.828157 26 C 7.154766 7.721308 8.096232 8.395753 8.118039 27 C 8.359743 8.825014 9.067418 9.361500 9.174357 28 C 8.657901 9.038304 9.058824 9.245228 9.130349 29 C 7.822405 8.191491 8.070601 8.128148 8.011245 30 C 6.521027 6.991182 6.966797 7.000794 6.782269 31 C 10.017362 10.326068 10.263262 10.451484 10.405908 32 H 5.663515 6.312467 7.000429 6.629551 5.798392 33 H 5.513531 6.102881 5.985981 4.898893 3.914077 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477832 4.397214 4.403814 3.725951 2.718604 37 H 5.620952 6.456385 7.292879 7.671618 7.171154 38 H 7.189819 7.816931 8.373353 8.753888 8.426069 39 H 9.206803 9.664249 9.977363 10.338786 10.161082 40 H 8.326514 8.617532 8.320004 8.282459 8.231947 41 H 5.995543 6.455130 6.287853 6.172258 5.937201 42 H 4.304685 5.236434 5.258284 4.251748 2.951548 43 H 4.680522 5.870300 6.284343 5.535452 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615457 2.219634 1.365237 0.000000 25 C 4.864294 3.588324 2.539039 1.474583 0.000000 26 C 6.102829 4.727181 3.023613 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269106 2.794645 29 C 6.478542 5.512641 4.953625 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331456 7.342473 9.050904 9.478807 10.911657 33 H 5.010649 6.458456 8.786978 8.609233 9.786006 34 H 2.952326 3.073055 4.321930 4.696868 6.031552 35 H 4.930410 5.374492 6.848299 6.425991 7.132692 36 H 1.084756 2.125580 4.475313 3.907887 4.939802 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.307000 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869495 5.064265 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457907 3.726151 4.039144 2.673909 2.143539 42 H 2.759942 4.148496 6.475201 6.207036 7.351450 43 H 3.058117 4.073788 6.035794 6.087852 7.361717 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452467 1.433680 2.452534 3.717609 32 H 11.926117 13.247652 13.643674 12.776295 11.401878 33 H 11.074102 12.194449 12.175029 11.023314 9.775568 34 H 6.936842 8.213817 8.682459 7.986639 6.666517 35 H 8.197685 9.056100 8.980402 8.024353 7.046530 36 H 6.270714 7.329772 7.304838 6.205642 4.916481 37 H 2.911656 4.247230 5.289109 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631949 9.740303 9.747649 8.640826 7.374791 43 H 8.487843 9.693722 9.917524 8.980646 7.666742 31 32 33 34 35 31 C 0.000000 32 H 15.054340 0.000000 33 H 13.461819 4.166409 0.000000 34 H 10.072741 5.610048 6.085715 0.000000 35 H 10.099184 8.022407 6.978592 4.187792 0.000000 36 H 8.618909 6.900815 4.882187 3.961368 5.185156 37 H 6.628382 9.737054 9.759608 5.032184 7.665981 38 H 4.579107 11.772854 11.295701 6.812276 8.525488 39 H 2.673611 14.052485 13.176718 8.981274 9.940976 40 H 2.673770 13.255149 11.196342 8.609960 8.218291 41 H 4.593537 10.782901 8.885326 6.287642 6.417478 42 H 11.050189 5.198669 2.576495 4.789662 6.249068 43 H 11.272977 4.796781 3.545912 4.768874 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634077 2.243045 0.000000 39 H 8.333348 4.693583 2.450806 0.000000 40 H 6.514242 6.336645 4.950920 4.297964 0.000000 41 H 4.097764 4.789958 4.289936 4.949507 2.475359 42 H 2.495238 7.476681 8.882302 10.717233 8.887326 43 H 3.194527 6.906374 8.551603 10.578297 9.394848 41 42 43 41 H 0.000000 42 H 6.536299 0.000000 43 H 7.010387 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202187 0.0637651 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4148873652 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000027 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2119. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 1762 1300. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2119. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2465 2408. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001018 0.000000041 -0.000000552 2 9 0.000000611 0.000001892 -0.000000464 3 9 0.000001181 -0.000000144 0.000000734 4 8 -0.000000465 0.000000001 -0.000000267 5 1 -0.000000385 0.000000034 -0.000000210 6 7 0.000000853 -0.000000162 0.000000301 7 7 0.000000101 -0.000000044 0.000000062 8 7 0.000000438 -0.000000428 0.000000472 9 7 -0.000000332 -0.000000220 -0.000000054 10 7 -0.000000582 -0.000000702 -0.000000320 11 6 0.000000361 0.000000055 0.000000198 12 6 0.000000847 -0.000000498 0.000000669 13 6 0.000000180 -0.000000634 0.000000388 14 6 0.000000011 -0.000000262 0.000000112 15 6 0.000000639 0.000000492 0.000000064 16 6 0.000000261 0.000000917 -0.000000178 17 6 0.000000730 0.000001407 -0.000000215 18 6 0.000001344 0.000001213 0.000000108 19 6 0.000001618 0.000000707 0.000000431 20 6 0.000001135 0.000000367 0.000000309 21 6 0.000000217 -0.000000287 0.000000287 22 6 -0.000000355 -0.000000141 -0.000000056 23 6 -0.000001102 0.000000101 -0.000000605 24 6 -0.000000735 -0.000000116 -0.000000275 25 6 -0.000000725 -0.000000194 -0.000000264 26 6 -0.000001142 -0.000000114 -0.000000557 27 6 -0.000001153 -0.000000164 -0.000000456 28 6 -0.000000696 -0.000000468 -0.000000175 29 6 -0.000000232 -0.000000495 0.000000117 30 6 -0.000000257 -0.000000486 0.000000026 31 6 -0.000000730 -0.000000338 0.000000166 32 1 0.000000220 0.000000343 -0.000000045 33 1 0.000001256 -0.000000607 0.000000856 34 1 -0.000000100 0.000000879 -0.000000438 35 1 0.000001516 0.000001610 0.000000113 36 1 0.000000353 -0.000000537 0.000000387 37 1 -0.000001555 0.000000151 -0.000000822 38 1 -0.000001558 0.000000020 -0.000000746 39 1 -0.000001525 -0.000000142 -0.000000662 40 1 0.000000155 -0.000000664 0.000000339 41 1 0.000000124 -0.000000493 0.000000251 42 1 0.000000597 -0.000000861 0.000000624 43 1 -0.000000099 -0.000001025 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001892 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000035 Search for a local minimum. Step number 225 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= 2.09D-11 DEPred=-2.20D-11 R=-9.49D-01 Trust test=-9.49D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00268 0.00308 0.00428 0.00813 0.01031 Eigenvalues --- 0.01224 0.01536 0.01579 0.01695 0.01833 Eigenvalues --- 0.01876 0.01977 0.02049 0.02079 0.02116 Eigenvalues --- 0.02138 0.02170 0.02181 0.02195 0.02220 Eigenvalues --- 0.02228 0.02235 0.02288 0.02356 0.02448 Eigenvalues --- 0.02518 0.02571 0.02598 0.02658 0.02866 Eigenvalues --- 0.03655 0.03994 0.04478 0.05527 0.05656 Eigenvalues --- 0.05926 0.05988 0.06612 0.06732 0.07592 Eigenvalues --- 0.07793 0.08734 0.09194 0.10540 0.12677 Eigenvalues --- 0.13325 0.14750 0.15781 0.15896 0.15972 Eigenvalues --- 0.15999 0.16008 0.16023 0.16055 0.16134 Eigenvalues --- 0.16921 0.17851 0.20111 0.20946 0.21638 Eigenvalues --- 0.22027 0.22550 0.22913 0.23337 0.24014 Eigenvalues --- 0.24160 0.24367 0.24606 0.24683 0.24997 Eigenvalues --- 0.25274 0.25905 0.26350 0.27711 0.28602 Eigenvalues --- 0.29581 0.29836 0.31049 0.32001 0.32468 Eigenvalues --- 0.33173 0.33967 0.34509 0.35055 0.35165 Eigenvalues --- 0.35349 0.35392 0.35431 0.35480 0.35547 Eigenvalues --- 0.35616 0.35753 0.35890 0.36009 0.36060 Eigenvalues --- 0.36157 0.36266 0.36754 0.41024 0.42480 Eigenvalues --- 0.42758 0.44233 0.44610 0.46058 0.46790 Eigenvalues --- 0.46922 0.48184 0.48413 0.49392 0.50116 Eigenvalues --- 0.51326 0.51824 0.52475 0.52836 0.53944 Eigenvalues --- 0.55489 0.56749 0.57246 0.59526 0.60788 Eigenvalues --- 0.65020 0.67703 1.42866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-7.94188591D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67763996D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000409 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R4 2.55793 -0.00000 0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 -0.00000 0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96315 0.00000 0.00000 -0.00000 -0.00000 2.96314 R22 2.77290 0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 -0.00000 0.00000 -0.00000 -0.00000 2.77552 R25 2.98651 0.00000 0.00000 0.00000 0.00000 2.98651 R26 2.54025 0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 -0.00000 0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 0.00000 0.00000 0.00000 0.00000 2.05727 R31 2.51989 -0.00000 0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 0.00000 0.00000 2.70926 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 -0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79617 0.00000 0.00000 0.00000 0.00000 1.79617 A5 1.90787 -0.00000 0.00000 -0.00000 -0.00000 1.90787 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 0.00000 0.00000 0.00000 0.00000 1.99788 A10 2.15941 -0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 -0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 -0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93104 -0.00000 0.00000 -0.00000 -0.00000 1.93104 A16 1.88966 0.00000 0.00000 0.00000 0.00000 1.88966 A17 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A18 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A19 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A20 1.90505 -0.00000 0.00000 -0.00000 -0.00000 1.90505 A21 1.97114 0.00000 0.00000 0.00000 0.00000 1.97114 A22 2.00502 0.00000 0.00000 0.00000 0.00000 2.00502 A23 2.00656 0.00000 0.00000 0.00000 0.00000 2.00656 A24 2.12703 -0.00000 0.00000 -0.00000 -0.00000 2.12703 A25 2.10828 -0.00000 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0.00000 2.10157 A63 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A66 2.09413 -0.00000 0.00000 0.00000 0.00000 2.09413 A67 2.09400 -0.00000 0.00000 -0.00000 -0.00000 2.09400 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09528 0.00000 0.00000 -0.00000 -0.00000 2.09528 A70 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A72 2.09932 0.00000 0.00000 -0.00000 -0.00000 2.09932 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 0.00000 0.00000 0.00000 2.07645 A75 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A76 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00920 -0.00000 0.00000 -0.00000 -0.00000 0.00920 D2 3.12517 -0.00000 0.00000 -0.00000 -0.00000 3.12517 D3 -0.00783 0.00000 0.00000 0.00000 0.00000 -0.00783 D4 3.14006 0.00000 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-2.56368 D41 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 D42 -0.07523 0.00000 0.00000 0.00000 0.00000 -0.07523 D43 0.10053 0.00000 0.00000 -0.00000 -0.00000 0.10053 D44 2.67384 0.00000 0.00000 0.00000 0.00000 2.67384 D45 -2.36174 -0.00000 0.00000 -0.00000 -0.00000 -2.36174 D46 0.21157 -0.00000 0.00000 0.00000 0.00000 0.21157 D47 -2.85263 -0.00000 0.00000 -0.00000 -0.00000 -2.85263 D48 0.30341 -0.00000 0.00000 -0.00000 -0.00000 0.30341 D49 -0.25728 0.00000 0.00000 -0.00000 -0.00000 -0.25728 D50 2.89876 -0.00000 0.00000 -0.00000 -0.00000 2.89876 D51 2.32185 0.00000 0.00000 -0.00000 -0.00000 2.32185 D52 -0.80529 0.00000 0.00000 -0.00000 -0.00000 -0.80530 D53 0.03046 -0.00000 0.00000 0.00000 0.00000 0.03046 D54 3.04216 0.00000 0.00000 0.00000 0.00000 3.04216 D55 -2.52106 -0.00000 0.00000 0.00000 0.00000 -2.52106 D56 0.49064 0.00000 0.00000 0.00000 0.00000 0.49064 D57 1.19109 -0.00000 0.00000 0.00000 0.00000 1.19109 D58 -2.08039 0.00000 0.00000 0.00000 0.00000 -2.08039 D59 -0.21495 0.00000 0.00000 0.00000 0.00000 -0.21495 D60 -2.56676 0.00000 0.00000 0.00000 0.00000 -2.56676 D61 2.31334 0.00000 0.00000 0.00000 0.00000 2.31334 D62 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D63 3.13312 0.00000 0.00000 0.00000 0.00000 3.13312 D64 -0.20402 0.00000 0.00000 0.00000 0.00000 -0.20402 D65 -0.02306 0.00000 0.00000 0.00000 0.00000 -0.02306 D66 2.92299 0.00000 0.00000 0.00000 0.00000 2.92299 D67 -2.84909 -0.00000 0.00000 0.00000 0.00000 -2.84909 D68 0.46852 -0.00000 0.00000 0.00000 0.00000 0.46852 D69 0.48412 0.00000 0.00000 0.00000 0.00000 0.48412 D70 -2.48146 0.00000 0.00000 0.00000 0.00000 -2.48146 D71 -0.25695 -0.00000 0.00000 -0.00000 -0.00000 -0.25695 D72 2.69625 -0.00000 0.00000 -0.00000 -0.00000 2.69625 D73 2.76717 0.00000 0.00000 0.00000 0.00000 2.76717 D74 -0.24004 -0.00000 0.00000 -0.00000 -0.00000 -0.24004 D75 -0.09100 0.00000 0.00000 0.00001 0.00001 -0.09100 D76 3.02348 0.00000 0.00000 0.00000 0.00000 3.02348 D77 1.24801 0.00000 0.00000 0.00000 0.00000 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-3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14123 D100 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D103 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D104 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.273604D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733281 5.276106 7.319217 2 9 0 -1.124134 7.878255 3.771836 3 9 0 3.834227 9.718508 3.961280 4 8 0 3.139185 5.677385 4.877623 5 1 0 3.376297 5.429702 3.957926 6 7 0 5.318355 7.406734 0.969483 7 7 0 4.494915 6.002095 2.518937 8 7 0 4.996975 7.113153 3.110069 9 7 0 2.017025 7.547527 8.471826 10 7 0 -0.448346 9.374283 15.437614 11 6 0 4.707974 6.228375 1.237033 12 6 0 5.478131 7.936537 2.169328 13 6 0 4.934105 7.260035 4.554917 14 6 0 3.530503 6.987243 5.059299 15 6 0 2.380845 8.044483 4.920573 16 6 0 1.044652 7.520201 4.566579 17 6 0 0.090932 8.347718 4.105468 18 6 0 0.283515 9.778241 4.193656 19 6 0 1.558973 10.217523 4.182531 20 6 0 2.589609 9.395832 4.384407 21 6 0 3.039708 7.615084 6.291400 22 6 0 2.290628 6.927850 7.363306 23 6 0 1.090245 5.482055 8.895671 24 6 0 1.333306 6.743644 9.357392 25 6 0 0.942632 7.293549 10.668641 26 6 0 0.246446 6.522517 11.606331 27 6 0 -0.113431 7.052226 12.832477 28 6 0 0.221003 8.374230 13.142791 29 6 0 0.916198 9.154753 12.215219 30 6 0 1.270947 8.614284 10.991182 31 6 0 -0.149440 8.927604 14.412432 32 1 0 4.413026 5.519293 0.476848 33 1 0 5.925031 8.892385 2.399101 34 1 0 0.837734 6.466634 4.694966 35 1 0 -0.579350 10.398475 4.430196 36 1 0 3.646780 8.420252 6.691232 37 1 0 0.580746 4.667181 9.387387 38 1 0 -0.020591 5.496319 11.382926 39 1 0 -0.652544 6.446831 13.551708 40 1 0 1.175225 10.179282 12.456003 41 1 0 1.809385 9.212505 10.267263 42 1 0 5.278838 8.256613 4.810854 43 1 0 5.595458 6.522496 5.016069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245942 0.000000 3 F 5.951860 5.292236 0.000000 4 O 2.845869 4.923665 4.201600 0.000000 5 H 3.744512 5.126784 4.313185 0.981536 0.000000 6 N 7.596805 7.041390 4.061747 4.797186 4.075664 7 N 5.585371 6.055035 4.040865 2.739862 1.910400 8 N 5.634125 6.204135 2.977317 2.938888 2.485854 9 N 2.562883 5.662700 5.325449 4.204161 5.167988 10 N 9.352161 11.780712 12.254189 11.749503 12.726777 11 C 6.837294 6.569689 4.512869 4.002323 3.132811 12 C 6.900953 6.794213 3.014785 4.231938 3.728406 13 C 4.671467 6.139843 2.757939 2.414676 2.476547 14 C 3.356371 4.910917 2.959341 1.379081 1.913828 15 C 3.719777 3.692168 2.415558 2.485976 2.958833 16 C 3.617622 2.337403 3.602870 2.807096 3.190175 17 C 4.739229 1.344653 3.988998 4.125378 4.396613 18 C 5.669230 2.401948 3.558809 5.043776 5.341409 19 C 5.855491 3.583282 2.339818 4.857270 5.126045 20 C 5.130160 4.058346 1.353599 3.791061 4.065827 21 C 2.869491 4.873915 3.238072 2.400695 3.214699 22 C 1.743800 5.046041 4.663073 2.909009 3.875531 23 C 1.714968 6.074450 7.058695 4.514533 5.441516 24 C 2.543188 6.206834 6.649996 4.946356 5.920684 25 C 3.989215 7.223526 7.696131 6.400993 7.377692 26 C 4.705695 8.068199 9.029581 7.372767 8.335965 27 C 6.079554 9.154183 10.069319 8.703412 9.673078 28 C 6.767523 9.479989 9.958043 9.170701 10.148294 29 C 6.299394 8.779700 8.772697 8.418674 9.386745 30 C 4.984025 7.641800 7.563678 7.035004 8.002546 31 C 8.197059 10.736547 11.212569 10.596771 11.574231 32 H 7.352428 6.861617 5.487229 4.584157 3.633282 33 H 7.406469 7.252833 2.737580 4.923438 4.573418 34 H 3.017624 2.587232 4.482404 2.439867 2.839499 35 H 6.319285 2.661154 4.490200 6.026308 6.368586 36 H 3.733831 5.619453 3.028736 3.327183 4.060482 37 H 2.444679 6.689696 8.095905 5.282432 6.154315 38 H 4.431512 8.051095 9.368422 7.234358 8.165410 39 H 6.775448 9.895315 11.082025 9.497841 10.454987 40 H 7.123141 9.273432 8.913076 9.030839 9.981010 41 H 4.918536 7.250954 6.642397 6.581311 7.521472 42 H 5.267474 6.497751 2.223918 3.351864 3.512631 43 H 4.666304 6.967002 3.798553 2.601281 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197790 6.630625 6.149571 0.000000 10 N 15.698818 14.237264 13.665013 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431814 12 C 1.321305 2.197955 1.339576 7.200838 14.602659 13 C 3.608948 2.433211 1.453655 4.892257 12.323713 14 C 4.483189 2.890337 2.442517 3.774900 11.368316 15 C 4.964555 3.795853 3.315032 3.604265 10.971820 16 C 5.587174 4.289732 4.231781 4.024576 11.128614 17 C 6.168128 5.235847 5.155989 4.838928 11.391320 18 C 6.431870 5.899140 5.522097 5.126781 11.274989 19 C 5.688336 5.399735 4.754697 5.073140 11.463737 20 C 4.802528 4.315973 3.553867 4.522287 11.463115 21 C 5.792965 4.353256 3.768779 2.409295 9.945579 22 C 7.090658 5.402205 5.044668 1.299105 8.870257 23 C 9.187261 7.247410 7.169115 2.303202 7.766191 24 C 9.310066 7.570346 7.251762 1.377653 6.860294 25 C 10.641120 8.983554 8.579175 2.458622 5.385850 26 C 11.817303 10.044952 9.752069 3.743089 4.826389 27 C 13.052226 11.344987 10.983860 4.878467 3.505831 28 C 13.232856 11.694427 11.182832 5.072184 2.591206 29 C 12.202505 10.805756 10.184529 4.219951 3.506280 30 C 10.875391 9.433792 8.845825 2.835799 4.827455 31 C 14.591871 13.099002 12.550746 6.472170 1.157525 32 H 2.150521 2.099984 3.132929 8.589193 16.196247 33 H 2.149191 3.226975 2.128950 7.345689 14.520847 34 H 5.902455 4.280872 4.497685 4.101674 11.203254 35 H 7.463912 6.980633 6.605412 5.586040 11.055739 36 H 6.046469 4.896413 4.044287 2.566761 9.704609 37 H 10.040478 8.017376 8.055469 3.346273 7.734409 38 H 11.857227 9.960719 9.809704 4.102906 5.626906 39 H 13.960137 12.182617 11.890705 5.843229 3.488311 40 H 12.521689 11.278942 10.552413 4.848549 3.489127 41 H 10.100613 8.806552 8.111315 2.457409 5.644116 42 H 3.934462 3.309119 2.068723 4.954285 12.123442 43 H 4.151328 2.778072 2.083241 5.079186 12.380180 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070877 3.611972 1.516218 0.000000 15 C 4.720408 4.144174 2.695960 1.568029 0.000000 16 C 5.116114 5.057261 3.898163 2.589647 1.478376 17 C 5.834091 5.739304 4.984113 3.819860 2.449499 18 C 6.396796 5.871440 5.300930 4.368287 2.816579 19 C 5.874135 4.961419 4.502991 3.884631 2.437680 20 C 4.942289 3.921693 3.176061 2.672463 1.468741 21 C 5.500245 4.800074 2.594257 1.467357 1.580396 22 C 6.622995 6.176976 3.871094 2.617110 2.687369 23 C 8.502923 8.397721 6.064538 4.789384 4.902355 24 C 8.808753 8.382770 6.024631 4.833282 4.740768 25 C 10.211152 9.655180 7.301411 6.185112 5.972658 26 C 11.292215 10.882417 8.499442 7.339253 7.181323 27 C 12.584872 12.072709 9.697360 8.585148 8.354891 28 C 12.902894 12.175625 9.859327 8.844171 8.507556 29 C 11.977555 11.100235 8.855154 7.920851 7.522616 30 C 10.613630 9.797185 7.528494 6.552869 6.197486 31 C 14.299351 13.510935 11.215784 10.236604 9.862942 32 H 1.080589 3.137197 4.464567 4.892094 5.500276 33 H 3.150964 1.079889 2.879938 4.054625 4.431480 34 H 5.195462 5.483862 4.174848 2.766727 2.218490 35 H 7.452639 6.918507 6.345356 5.378026 3.813725 36 H 5.973169 4.902595 2.750845 2.174911 2.208852 37 H 9.268205 9.315226 7.001956 5.728534 5.882087 38 H 11.217593 11.003681 8.618667 7.404147 7.349969 39 H 13.432576 13.013952 10.621402 9.482137 9.287110 40 H 12.407872 11.373680 9.223792 8.393312 7.924241 41 H 9.942430 8.981333 6.797566 5.919200 5.502539 42 H 4.148715 2.668300 1.085132 2.174787 2.907817 43 H 3.892975 3.180756 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743037 4.083672 3.662321 2.647692 22 C 3.118496 4.179496 4.711678 4.634069 3.879969 23 C 4.785097 5.670687 6.420044 6.697616 6.157698 24 C 4.861918 5.630208 6.080707 6.236822 5.774338 25 C 6.107122 6.701634 6.966603 7.141367 6.828156 26 C 7.154762 7.721301 8.096225 8.395749 8.118038 27 C 8.359738 8.825006 9.067411 9.361496 9.174355 28 C 8.657896 9.038297 9.058817 9.245223 9.130348 29 C 7.822401 8.191485 8.070595 8.128144 8.011245 30 C 6.521023 6.991176 6.966791 7.000790 6.782268 31 C 10.017358 10.326061 10.263255 10.451480 10.405907 32 H 5.663522 6.312477 7.000440 6.629560 5.798399 33 H 5.513525 6.102873 5.985973 4.898885 3.914070 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477832 4.397213 4.403813 3.725950 2.718604 37 H 5.620954 6.456387 7.292881 7.671620 7.171156 38 H 7.189814 7.816924 8.373347 8.753884 8.426068 39 H 9.206798 9.664241 9.977355 10.338781 10.161081 40 H 8.326511 8.617526 8.319998 8.282456 8.231946 41 H 5.995541 6.455126 6.287848 6.172255 5.937201 42 H 4.304684 5.236433 5.258282 4.251747 2.951547 43 H 4.680523 5.870301 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615456 2.219634 1.365238 0.000000 25 C 4.864294 3.588323 2.539039 1.474582 0.000000 26 C 6.102828 4.727181 3.023613 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269106 2.794645 29 C 6.478542 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331458 7.342474 9.050903 9.478807 10.911657 33 H 5.010646 6.458453 8.786975 8.609230 9.786004 34 H 2.952326 3.073054 4.321930 4.696865 6.031549 35 H 4.930408 5.374490 6.848299 6.425986 7.132684 36 H 1.084756 2.125581 4.475312 3.907887 4.939803 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852665 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457907 3.726151 4.039144 2.673909 2.143539 42 H 2.759941 4.148496 6.475200 6.207037 7.351452 43 H 3.058116 4.073787 6.035791 6.087852 7.361717 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452467 1.433680 2.452534 3.717609 32 H 11.926116 13.247651 13.643674 12.776296 11.401879 33 H 11.074100 12.194447 12.175028 11.023313 9.775566 34 H 6.936838 8.213813 8.682455 7.986636 6.666514 35 H 8.197677 9.056091 8.980392 8.024344 7.046522 36 H 6.270715 7.329773 7.304839 6.205643 4.916482 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631950 9.740305 9.747651 8.640828 7.374793 43 H 8.487844 9.693723 9.917525 8.980647 7.666743 31 32 33 34 35 31 C 0.000000 32 H 15.054341 0.000000 33 H 13.461819 4.166409 0.000000 34 H 10.072737 5.610052 6.085709 0.000000 35 H 10.099174 8.022419 6.978583 4.187793 0.000000 36 H 8.618910 6.900816 4.882185 3.961368 5.185154 37 H 6.628382 9.737052 9.759604 5.032185 7.665983 38 H 4.579107 11.772852 11.295699 6.812272 8.525479 39 H 2.673611 14.052483 13.176717 8.981269 9.940967 40 H 2.673770 13.255151 11.196341 8.609957 8.218282 41 H 4.593538 10.782903 8.885325 6.287639 6.417470 42 H 11.050191 5.198669 2.576495 4.789661 6.249067 43 H 11.272978 4.796780 3.545915 4.768875 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634078 2.243046 0.000000 39 H 8.333349 4.693583 2.450806 0.000000 40 H 6.514243 6.336645 4.950920 4.297964 0.000000 41 H 4.097766 4.789958 4.289936 4.949507 2.475359 42 H 2.495238 7.476680 8.882303 10.717235 8.887328 43 H 3.194526 6.906371 8.551604 10.578298 9.394848 41 42 43 41 H 0.000000 42 H 6.536301 0.000000 43 H 7.010388 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202187 0.0637651 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4149462488 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3308 1211. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 A.U. after 2 cycles NFock= 2 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 -0.000001060 0.000000101 -0.000000510 2 9 0.000000716 0.000001936 -0.000000464 3 9 0.000001190 -0.000000150 0.000000731 4 8 -0.000000423 0.000000006 -0.000000225 5 1 -0.000000391 0.000000080 -0.000000205 6 7 0.000000944 -0.000000202 0.000000427 7 7 -0.000000035 0.000000006 0.000000040 8 7 0.000000416 -0.000000470 0.000000387 9 7 -0.000000146 -0.000000281 -0.000000012 10 7 -0.000000646 -0.000000559 -0.000000056 11 6 0.000000328 0.000000050 0.000000178 12 6 0.000000957 -0.000000429 0.000000644 13 6 0.000000222 -0.000000637 0.000000331 14 6 0.000000036 -0.000000259 0.000000102 15 6 0.000000593 0.000000419 0.000000115 16 6 0.000000310 0.000000892 -0.000000177 17 6 0.000000582 0.000001339 -0.000000240 18 6 0.000001332 0.000001271 0.000000087 19 6 0.000001520 0.000000714 0.000000403 20 6 0.000001271 0.000000385 0.000000387 21 6 0.000000144 -0.000000238 0.000000193 22 6 -0.000000369 -0.000000107 -0.000000135 23 6 -0.000001187 0.000000080 -0.000000597 24 6 -0.000000762 -0.000000170 -0.000000267 25 6 -0.000000707 -0.000000229 -0.000000263 26 6 -0.000001182 -0.000000127 -0.000000502 27 6 -0.000001124 -0.000000087 -0.000000401 28 6 -0.000000706 -0.000000384 -0.000000082 29 6 -0.000000292 -0.000000556 0.000000198 30 6 -0.000000260 -0.000000417 0.000000064 31 6 -0.000000609 -0.000000595 -0.000000316 32 1 0.000000180 0.000000336 -0.000000038 33 1 0.000001285 -0.000000644 0.000000864 34 1 -0.000000098 0.000000909 -0.000000427 35 1 0.000001513 0.000001583 0.000000090 36 1 0.000000373 -0.000000560 0.000000401 37 1 -0.000001592 0.000000169 -0.000000814 38 1 -0.000001545 0.000000008 -0.000000748 39 1 -0.000001496 -0.000000141 -0.000000680 40 1 0.000000139 -0.000000675 0.000000314 41 1 0.000000103 -0.000000485 0.000000226 42 1 0.000000601 -0.000000858 0.000000632 43 1 -0.000000125 -0.000001026 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001936 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000049 Search for a local minimum. Step number 226 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= -8.64D-12 DEPred=-1.27D-12 R= 6.78D+00 Trust test= 6.78D+00 RLast= 2.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00268 0.00308 0.00428 0.00813 0.01031 Eigenvalues --- 0.01224 0.01536 0.01579 0.01695 0.01833 Eigenvalues --- 0.01876 0.01977 0.02049 0.02079 0.02116 Eigenvalues --- 0.02138 0.02170 0.02181 0.02195 0.02220 Eigenvalues --- 0.02228 0.02235 0.02288 0.02356 0.02448 Eigenvalues --- 0.02518 0.02571 0.02598 0.02658 0.02866 Eigenvalues --- 0.03655 0.03994 0.04478 0.05527 0.05656 Eigenvalues --- 0.05926 0.05988 0.06612 0.06732 0.07592 Eigenvalues --- 0.07793 0.08734 0.09194 0.10540 0.12677 Eigenvalues --- 0.13325 0.14750 0.15781 0.15896 0.15972 Eigenvalues --- 0.15999 0.16008 0.16023 0.16055 0.16134 Eigenvalues --- 0.16921 0.17851 0.20111 0.20946 0.21638 Eigenvalues --- 0.22027 0.22550 0.22913 0.23337 0.24014 Eigenvalues --- 0.24160 0.24367 0.24606 0.24683 0.24997 Eigenvalues --- 0.25274 0.25905 0.26350 0.27711 0.28602 Eigenvalues --- 0.29581 0.29836 0.31049 0.32001 0.32468 Eigenvalues --- 0.33173 0.33967 0.34509 0.35055 0.35165 Eigenvalues --- 0.35349 0.35392 0.35431 0.35480 0.35547 Eigenvalues --- 0.35616 0.35753 0.35890 0.36009 0.36060 Eigenvalues --- 0.36157 0.36266 0.36754 0.41024 0.42480 Eigenvalues --- 0.42758 0.44233 0.44610 0.46058 0.46790 Eigenvalues --- 0.46922 0.48184 0.48413 0.49392 0.50116 Eigenvalues --- 0.51326 0.51824 0.52475 0.52836 0.53944 Eigenvalues --- 0.55489 0.56749 0.57246 0.59526 0.60788 Eigenvalues --- 0.65020 0.67703 1.42866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-5.01825877D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67763994D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 -0.00000 0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 -0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 -0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 -0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96314 -0.00000 0.00000 0.00000 0.00000 2.96315 R22 2.77290 0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 -0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98651 0.00000 0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 0.00000 0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 0.00000 0.00000 0.00000 0.00000 2.05727 R31 2.51989 0.00000 0.00000 0.00000 0.00000 2.51989 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64456 0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 -0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 -0.00000 0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 -0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79617 0.00000 0.00000 0.00000 0.00000 1.79617 A5 1.90787 0.00000 0.00000 0.00000 0.00000 1.90787 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 -0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99788 0.00000 0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 -0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93104 0.00000 0.00000 -0.00000 -0.00000 1.93104 A16 1.88966 -0.00000 0.00000 -0.00000 -0.00000 1.88966 A17 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A18 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A19 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A20 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A21 1.97114 -0.00000 0.00000 -0.00000 -0.00000 1.97114 A22 2.00502 -0.00000 0.00000 -0.00000 -0.00000 2.00502 A23 2.00656 0.00000 0.00000 -0.00000 -0.00000 2.00656 A24 2.12703 0.00000 0.00000 0.00000 0.00000 2.12703 A25 2.10828 -0.00000 0.00000 0.00000 0.00000 2.10828 A26 2.03169 -0.00000 0.00000 -0.00000 -0.00000 2.03169 A27 2.15129 0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94695 -0.00000 0.00000 0.00000 0.00000 1.94695 A29 2.08076 0.00000 0.00000 0.00000 0.00000 2.08076 A30 2.10293 0.00000 0.00000 -0.00000 -0.00000 2.10293 A31 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A32 2.08294 -0.00000 0.00000 0.00000 0.00000 2.08294 A33 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10749 -0.00000 0.00000 -0.00000 -0.00000 2.10749 A35 2.07241 0.00000 0.00000 0.00000 0.00000 2.07241 A36 2.08697 -0.00000 0.00000 0.00000 0.00000 2.08697 A37 2.03479 0.00000 0.00000 0.00000 0.00000 2.03479 A38 2.06154 -0.00000 0.00000 -0.00000 -0.00000 2.06153 A39 2.17201 0.00000 0.00000 0.00000 0.00000 2.17201 A40 2.12803 0.00000 0.00000 0.00000 0.00000 2.12803 A41 2.05346 0.00000 0.00000 -0.00000 -0.00000 2.05346 A42 2.11350 0.00000 0.00000 0.00000 0.00000 2.11350 A43 2.10873 -0.00000 0.00000 0.00000 0.00000 2.10873 A44 2.18929 -0.00000 0.00000 0.00000 0.00000 2.18929 A45 2.02629 0.00000 0.00000 -0.00000 -0.00000 2.02629 A46 2.14644 0.00000 0.00000 0.00000 0.00000 2.14644 A47 1.92981 0.00000 0.00000 0.00000 0.00000 1.92981 A48 1.94080 -0.00000 0.00000 -0.00000 -0.00000 1.94080 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19489 0.00000 0.00000 0.00000 0.00000 2.19489 A51 2.09906 -0.00000 0.00000 -0.00000 -0.00000 2.09906 A52 1.93382 0.00000 0.00000 -0.00000 -0.00000 1.93382 A53 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A54 2.24915 -0.00000 0.00000 0.00000 0.00000 2.24915 A55 1.99344 -0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07772 -0.00000 0.00000 -0.00000 -0.00000 2.07772 A57 2.21202 0.00000 0.00000 -0.00000 -0.00000 2.21202 A58 2.12018 0.00000 0.00000 0.00000 0.00000 2.12018 A59 2.08866 0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07434 -0.00000 0.00000 -0.00000 -0.00000 2.07434 A61 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A62 2.10157 0.00000 0.00000 -0.00000 -0.00000 2.10157 A63 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A64 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A66 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A67 2.09400 0.00000 0.00000 0.00000 0.00000 2.09400 A68 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 -0.00000 0.00000 -0.00000 -0.00000 2.09528 A70 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A72 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A73 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07645 -0.00000 0.00000 0.00000 0.00000 2.07645 A75 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A76 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A77 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00920 -0.00000 0.00000 0.00000 0.00000 0.00920 D2 3.12517 -0.00000 0.00000 0.00000 0.00000 3.12517 D3 -0.00783 0.00000 0.00000 -0.00000 -0.00000 -0.00783 D4 3.14006 0.00000 0.00000 -0.00000 -0.00000 3.14006 D5 -0.81324 -0.00000 0.00000 -0.00002 -0.00002 -0.81326 D6 1.73350 0.00000 0.00000 -0.00002 -0.00002 1.73348 D7 2.95449 0.00000 0.00000 -0.00002 -0.00002 2.95447 D8 -0.00820 -0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D10 0.00769 0.00000 0.00000 -0.00000 -0.00000 0.00769 D11 -3.13188 -0.00000 0.00000 -0.00000 -0.00000 -3.13188 D12 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 D13 3.12649 0.00000 0.00000 0.00000 0.00000 3.12650 D14 0.00525 0.00000 0.00000 0.00000 0.00000 0.00525 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00506 -0.00000 0.00000 0.00000 0.00000 -0.00505 D17 3.13461 0.00000 0.00000 0.00000 0.00000 3.13461 D18 -3.12953 -0.00000 0.00000 -0.00000 -0.00000 -3.12953 D19 0.01014 0.00000 0.00000 -0.00000 -0.00000 0.01013 D20 -0.87099 0.00000 0.00000 0.00002 0.00002 -0.87096 D21 -3.02768 0.00000 0.00000 0.00002 0.00002 -3.02766 D22 1.18541 0.00000 0.00000 0.00002 0.00002 1.18543 D23 2.25194 0.00000 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2.45032 D42 -0.07523 0.00000 0.00000 -0.00000 -0.00000 -0.07523 D43 0.10053 0.00000 0.00000 0.00000 0.00000 0.10053 D44 2.67384 0.00000 0.00000 -0.00000 -0.00000 2.67384 D45 -2.36174 0.00000 0.00000 0.00000 0.00000 -2.36174 D46 0.21157 0.00000 0.00000 -0.00000 -0.00000 0.21157 D47 -2.85263 0.00000 0.00000 0.00001 0.00001 -2.85263 D48 0.30341 -0.00000 0.00000 0.00000 0.00000 0.30341 D49 -0.25728 0.00000 0.00000 0.00000 0.00000 -0.25728 D50 2.89876 -0.00000 0.00000 0.00000 0.00000 2.89876 D51 2.32185 0.00000 0.00000 0.00001 0.00001 2.32186 D52 -0.80530 0.00000 0.00000 0.00000 0.00000 -0.80529 D53 0.03046 -0.00000 0.00000 -0.00000 -0.00000 0.03045 D54 3.04216 -0.00000 0.00000 -0.00001 -0.00001 3.04216 D55 -2.52106 0.00000 0.00000 -0.00000 -0.00000 -2.52106 D56 0.49064 -0.00000 0.00000 -0.00000 -0.00000 0.49064 D57 1.19109 -0.00000 0.00000 -0.00001 -0.00001 1.19108 D58 -2.08039 -0.00000 0.00000 -0.00001 -0.00001 -2.08040 D59 -0.21495 -0.00000 0.00000 -0.00000 -0.00000 -0.21496 D60 -2.56676 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-0.00000 -3.14151 D97 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D98 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D100 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D101 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D103 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D104 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D105 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 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 0.000108 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.202046D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733239 5.276119 7.319206 2 9 0 -1.124127 7.878242 3.771791 3 9 0 3.834228 9.718504 3.961285 4 8 0 3.139181 5.677383 4.877629 5 1 0 3.376285 5.429705 3.957928 6 7 0 5.318385 7.406739 0.969498 7 7 0 4.494894 6.002115 2.518938 8 7 0 4.996977 7.113157 3.110080 9 7 0 2.017022 7.547526 8.471830 10 7 0 -0.448315 9.374278 15.437631 11 6 0 4.707971 6.228396 1.237036 12 6 0 5.478164 7.936532 2.169347 13 6 0 4.934102 7.260033 4.554928 14 6 0 3.530498 6.987243 5.059304 15 6 0 2.380839 8.044480 4.920568 16 6 0 1.044650 7.520195 4.566562 17 6 0 0.090935 8.347709 4.105437 18 6 0 0.283514 9.778232 4.193620 19 6 0 1.558971 10.217516 4.182508 20 6 0 2.589606 9.395828 4.384399 21 6 0 3.039694 7.615086 6.291399 22 6 0 2.290610 6.927854 7.363304 23 6 0 1.090211 5.482065 8.895663 24 6 0 1.333294 6.743648 9.357393 25 6 0 0.942631 7.293549 10.668647 26 6 0 0.246471 6.522509 11.606349 27 6 0 -0.113398 7.052217 12.832498 28 6 0 0.221020 8.374226 13.142803 29 6 0 0.916192 9.154757 12.215221 30 6 0 1.270932 8.614289 10.991180 31 6 0 -0.149415 8.927599 14.412447 32 1 0 4.413010 5.519325 0.476845 33 1 0 5.925088 8.892367 2.399129 34 1 0 0.837732 6.466628 4.694950 35 1 0 -0.579355 10.398466 4.430147 36 1 0 3.646762 8.420255 6.691234 37 1 0 0.580699 4.667197 9.387375 38 1 0 -0.020552 5.496306 11.382952 39 1 0 -0.652492 6.446815 13.551738 40 1 0 1.175206 10.179291 12.455998 41 1 0 1.809352 9.212516 10.267252 42 1 0 5.278836 8.256610 4.810870 43 1 0 5.595451 6.522491 5.016081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245925 0.000000 3 F 5.951855 5.292235 0.000000 4 O 2.845871 4.923662 4.201599 0.000000 5 H 3.744513 5.126761 4.313179 0.981536 0.000000 6 N 7.596816 7.041387 4.061745 4.797196 4.075675 7 N 5.585372 6.054989 4.040841 2.739860 1.910401 8 N 5.634132 6.204122 2.977309 2.938891 2.485860 9 N 2.562883 5.662733 5.325448 4.204160 5.167986 10 N 9.352161 11.780775 12.254190 11.749502 12.726774 11 C 6.837298 6.569653 4.512850 4.002328 3.132818 12 C 6.900964 6.794223 3.014795 4.231948 3.728418 13 C 4.671475 6.139839 2.757937 2.414676 2.476551 14 C 3.356374 4.910916 2.959339 1.379081 1.913827 15 C 3.719768 3.692168 2.415558 2.485976 2.958824 16 C 3.617607 2.337402 3.602870 2.807094 3.190157 17 C 4.739213 1.344653 3.988998 4.125376 4.396593 18 C 5.669216 2.401948 3.558809 5.043775 5.341392 19 C 5.855481 3.583282 2.339818 4.857269 5.126031 20 C 5.130152 4.058346 1.353598 3.791060 4.065817 21 C 2.869491 4.873918 3.238068 2.400695 3.214696 22 C 1.743800 5.046051 4.663070 2.909009 3.875529 23 C 1.714968 6.074456 7.058692 4.514535 5.441517 24 C 2.543188 6.206864 6.649994 4.946356 5.920682 25 C 3.989215 7.223570 7.696131 6.400992 7.377691 26 C 4.705695 8.068262 9.029584 7.372766 8.335964 27 C 6.079554 9.154250 10.069322 8.703412 9.673077 28 C 6.767523 9.480047 9.958044 9.170700 10.148292 29 C 6.299394 8.779743 8.772696 8.418673 9.386743 30 C 4.984025 7.641835 7.563676 7.035004 8.002544 31 C 8.197058 10.736608 11.212570 10.596769 11.574229 32 H 7.352430 6.861563 5.487205 4.584160 3.633286 33 H 7.406484 7.252867 2.737614 4.923450 4.573432 34 H 3.017609 2.587232 4.482404 2.439866 2.839482 35 H 6.319271 2.661153 4.490200 6.026307 6.368568 36 H 3.733834 5.619458 3.028731 3.327183 4.060481 37 H 2.444679 6.689694 8.095900 5.282434 6.154316 38 H 4.431512 8.051165 9.368427 7.234357 8.165410 39 H 6.775448 9.895391 11.082030 9.497840 10.454986 40 H 7.123140 9.273468 8.913073 9.030838 9.981007 41 H 4.918536 7.250972 6.642392 6.581310 7.521470 42 H 5.267479 6.497752 2.223921 3.351863 3.512634 43 H 4.666317 6.966997 3.798552 2.601276 2.690459 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197793 6.630617 6.149568 0.000000 10 N 15.698819 14.237255 13.665006 7.611654 0.000000 11 C 1.353764 1.319044 2.091559 7.830936 15.431809 12 C 1.321305 2.197955 1.339576 7.200842 14.602658 13 C 3.608948 2.433212 1.453655 4.892252 12.323703 14 C 4.483194 2.890328 2.442517 3.774900 11.368314 15 C 4.964559 3.795828 3.315028 3.604274 10.971831 16 C 5.587178 4.289699 4.231774 4.024596 11.128643 17 C 6.168126 5.235804 5.155978 4.838956 11.391368 18 C 6.431864 5.899097 5.522085 5.126810 11.275040 19 C 5.688330 5.399696 4.754686 5.073159 11.463770 20 C 4.802526 4.315942 3.553859 4.522296 11.463130 21 C 5.792968 4.353246 3.768778 2.409295 9.945577 22 C 7.090664 5.402199 5.044669 1.299105 8.870256 23 C 9.187270 7.247410 7.169119 2.303203 7.766191 24 C 9.310071 7.570341 7.251761 1.377653 6.860294 25 C 10.641124 8.983547 8.579172 2.458622 5.385850 26 C 11.817309 10.044947 9.752065 3.743090 4.826389 27 C 13.052230 11.344981 10.983855 4.878467 3.505831 28 C 13.232858 11.694419 11.182826 5.072183 2.591205 29 C 12.202506 10.805747 10.184524 4.219951 3.506280 30 C 10.875393 9.433784 8.845821 2.835799 4.827455 31 C 14.591872 13.098993 12.550739 6.472169 1.157526 32 H 2.150522 2.099984 3.132929 8.589188 16.196242 33 H 2.149191 3.226975 2.128950 7.345698 14.520848 34 H 5.902462 4.280845 4.497681 4.101693 11.203282 35 H 7.463904 6.980589 6.605400 5.586075 11.055805 36 H 6.046470 4.896405 4.044286 2.566756 9.704601 37 H 10.040488 8.017378 8.055474 3.346273 7.734409 38 H 11.857235 9.960715 9.809701 4.102906 5.626906 39 H 13.960143 12.182611 11.890700 5.843229 3.488311 40 H 12.521688 11.278931 10.552407 4.848549 3.489126 41 H 10.100613 8.806543 8.111312 2.457409 5.644116 42 H 3.934461 3.309119 2.068723 4.954278 12.123427 43 H 4.151324 2.778082 2.083242 5.079179 12.380166 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481928 2.538632 0.000000 14 C 4.070874 3.611980 1.516217 0.000000 15 C 4.720393 4.144188 2.695961 1.568029 0.000000 16 C 5.116093 5.057274 3.898161 2.589647 1.478376 17 C 5.834058 5.739316 4.984110 3.819859 2.449500 18 C 6.396760 5.871450 5.300928 4.368287 2.816579 19 C 5.874103 4.961429 4.502989 3.884631 2.437680 20 C 4.942266 3.921704 3.176061 2.672463 1.468741 21 C 5.500240 4.800081 2.594258 1.467357 1.580395 22 C 6.622993 6.176983 3.871094 2.617111 2.687370 23 C 8.502927 8.397730 6.064541 4.789386 4.902354 24 C 8.808753 8.382776 6.024628 4.833282 4.740774 25 C 10.211151 9.655184 7.301405 6.185111 5.972667 26 C 11.292216 10.882421 8.499433 7.339252 7.181337 27 C 12.584872 12.072711 9.697350 8.585147 8.354905 28 C 12.902891 12.175626 9.859319 8.844170 8.507568 29 C 11.977550 11.100236 8.855149 7.920850 7.522623 30 C 10.613625 9.797188 7.528490 6.552868 6.197492 31 C 14.299347 13.510934 11.215774 10.236602 9.862953 32 H 1.080589 3.137197 4.464568 4.892089 5.500255 33 H 3.150964 1.079889 2.879937 4.054638 4.431509 34 H 5.195447 5.483876 4.174847 2.766727 2.218490 35 H 7.452601 6.918516 6.345356 5.378027 3.813726 36 H 5.973163 4.902599 2.750847 2.174911 2.208852 37 H 9.268211 9.315237 7.001961 5.728536 5.882084 38 H 11.217597 11.003686 8.618657 7.404146 7.349985 39 H 13.432578 13.013955 10.621391 9.482136 9.287127 40 H 12.407865 11.373680 9.223788 8.393310 7.924246 41 H 9.942423 8.981335 6.797566 5.919199 5.502539 42 H 4.148714 2.668300 1.085132 2.174787 2.907821 43 H 3.892980 3.180748 1.092709 2.117049 3.557992 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638990 3.743041 4.083676 3.662322 2.647692 22 C 3.118502 4.179505 4.711686 4.634073 3.879970 23 C 4.785099 5.670691 6.420048 6.697616 6.157697 24 C 4.861934 5.630232 6.080731 6.236836 5.774344 25 C 6.107144 6.701669 6.966638 7.141390 6.828167 26 C 7.154794 7.721349 8.096274 8.395782 8.118054 27 C 8.359771 8.825058 9.067464 9.361531 9.174373 28 C 8.657924 9.038342 9.058864 9.245254 9.130362 29 C 7.822421 8.191518 8.070630 8.128167 8.011254 30 C 6.521040 6.991203 6.966820 7.000808 6.782275 31 C 10.017386 10.326108 10.263304 10.451512 10.405922 32 H 5.663489 6.312429 7.000389 6.629515 5.798367 33 H 5.513556 6.102908 5.986010 4.898922 3.914104 34 H 1.081343 2.108008 3.394880 3.853822 3.427203 35 H 3.307634 2.181818 1.088659 2.160210 3.324108 36 H 3.477834 4.397217 4.403818 3.725953 2.718604 37 H 5.620950 6.456385 7.292879 7.671616 7.171152 38 H 7.189851 7.816979 8.373401 8.753920 8.426087 39 H 9.206836 9.664300 9.977415 10.338821 10.161101 40 H 8.326526 8.617553 8.320027 8.282474 8.231953 41 H 5.995548 6.455139 6.287863 6.172263 5.937201 42 H 4.304687 5.236436 5.258287 4.251752 2.951551 43 H 4.680521 5.870298 6.284343 5.535452 4.205971 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615456 2.219634 1.365237 0.000000 25 C 4.864293 3.588324 2.539039 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975517 4.405986 3.776835 2.419854 28 C 7.447345 6.306965 5.211361 4.269106 2.794645 29 C 6.478542 5.512641 4.953626 3.762260 2.420059 30 C 5.120045 4.128594 3.772887 2.484441 1.398630 31 C 8.822954 7.722895 6.621425 5.702774 4.228324 32 H 6.331449 7.342469 9.050905 9.478805 10.911655 33 H 5.010660 6.458466 8.786988 8.609240 9.786011 34 H 2.952328 3.073059 4.321932 4.696881 6.031571 35 H 4.930414 5.374501 6.848305 6.426015 7.132729 36 H 1.084756 2.125580 4.475313 3.907884 4.939798 37 H 4.931711 3.482991 1.079534 2.208833 2.944550 38 H 6.307000 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869495 5.064265 4.650159 3.401998 40 H 6.932080 6.144224 5.894670 4.629253 3.402385 41 H 4.457907 3.726151 4.039144 2.673909 2.143539 42 H 2.759942 4.148495 6.475200 6.207031 7.351443 43 H 3.058120 4.073789 6.035796 6.087848 7.361709 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406282 1.398511 0.000000 29 C 2.783519 2.421107 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452467 1.433680 2.452534 3.717609 32 H 11.926118 13.247652 13.643670 12.776289 11.401872 33 H 11.074106 12.194452 12.175032 11.023318 9.775574 34 H 6.936869 8.213844 8.682481 7.986655 6.666530 35 H 8.197738 9.056158 8.980452 8.024390 7.046559 36 H 6.270709 7.329765 7.304833 6.205638 4.916478 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083715 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631938 9.740291 9.747638 8.640818 7.374786 43 H 8.487829 9.693707 9.917512 8.980641 7.666740 31 32 33 34 35 31 C 0.000000 32 H 15.054336 0.000000 33 H 13.461822 4.166409 0.000000 34 H 10.072764 5.610027 6.085737 0.000000 35 H 10.099238 8.022364 6.978621 4.187792 0.000000 36 H 8.618903 6.900808 4.882194 3.961370 5.185161 37 H 6.628382 9.737056 9.759618 5.032183 7.665981 38 H 4.579107 11.772857 11.295705 6.812308 8.525546 39 H 2.673611 14.052486 13.176721 8.981305 9.941042 40 H 2.673770 13.255141 11.196346 8.609972 8.218321 41 H 4.593537 10.782892 8.885333 6.287646 6.417491 42 H 11.050177 5.198668 2.576495 4.789663 6.249072 43 H 11.272964 4.796787 3.545900 4.768871 7.314009 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634071 2.243046 0.000000 39 H 8.333341 4.693583 2.450806 0.000000 40 H 6.514239 6.336645 4.950920 4.297964 0.000000 41 H 4.097763 4.789958 4.289936 4.949507 2.475359 42 H 2.495238 7.476682 8.882289 10.717219 8.887321 43 H 3.194532 6.906379 8.551585 10.578278 9.394845 41 42 43 41 H 0.000000 42 H 6.536298 0.000000 43 H 7.010391 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202184 0.0637650 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4147520162 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000022 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2068 296. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2116 1792. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001015 -0.000000005 -0.000000542 2 9 0.000000458 0.000001868 -0.000000494 3 9 0.000001574 -0.000000017 0.000000596 4 8 -0.000000454 0.000000058 -0.000000251 5 1 -0.000000359 0.000000020 -0.000000234 6 7 0.000000898 0.000000038 0.000000483 7 7 0.000000116 -0.000000231 0.000000089 8 7 0.000000540 -0.000000260 0.000000248 9 7 -0.000000411 -0.000000248 -0.000000061 10 7 -0.000000557 -0.000000757 -0.000000414 11 6 0.000000333 -0.000000039 0.000000274 12 6 0.000000801 -0.000000473 0.000000590 13 6 0.000000164 -0.000000679 0.000000419 14 6 -0.000000193 -0.000000284 0.000000084 15 6 0.000000470 0.000000268 0.000000007 16 6 0.000000323 0.000000932 -0.000000119 17 6 0.000001101 0.000001338 -0.000000132 18 6 0.000001374 0.000001309 0.000000159 19 6 0.000001367 0.000000839 0.000000353 20 6 0.000000834 0.000000167 0.000000497 21 6 0.000000209 -0.000000301 0.000000269 22 6 -0.000000295 -0.000000095 -0.000000038 23 6 -0.000001069 0.000000093 -0.000000623 24 6 -0.000000715 -0.000000043 -0.000000272 25 6 -0.000000733 -0.000000170 -0.000000237 26 6 -0.000001130 -0.000000102 -0.000000612 27 6 -0.000001197 -0.000000352 -0.000000510 28 6 -0.000000700 -0.000000534 -0.000000223 29 6 -0.000000117 -0.000000384 -0.000000055 30 6 -0.000000247 -0.000000548 -0.000000024 31 6 -0.000000824 -0.000000157 0.000000531 32 1 0.000000225 0.000000321 -0.000000068 33 1 0.000001208 -0.000000695 0.000000835 34 1 -0.000000059 0.000001053 -0.000000459 35 1 0.000001566 0.000001601 0.000000115 36 1 0.000000367 -0.000000531 0.000000381 37 1 -0.000001565 0.000000143 -0.000000816 38 1 -0.000001559 0.000000032 -0.000000737 39 1 -0.000001529 -0.000000140 -0.000000636 40 1 0.000000149 -0.000000640 0.000000362 41 1 0.000000106 -0.000000501 0.000000265 42 1 0.000000604 -0.000000845 0.000000635 43 1 -0.000000058 -0.000001050 0.000000366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001868 RMS 0.000000660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000391 RMS 0.000000064 Search for a local minimum. Step number 227 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= -4.09D-12 DEPred=-2.20D-11 R= 1.86D-01 Trust test= 1.86D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00268 0.00308 0.00428 0.00813 0.01031 Eigenvalues --- 0.01224 0.01536 0.01579 0.01695 0.01833 Eigenvalues --- 0.01876 0.01977 0.02049 0.02079 0.02116 Eigenvalues --- 0.02138 0.02170 0.02181 0.02195 0.02220 Eigenvalues --- 0.02228 0.02235 0.02288 0.02356 0.02448 Eigenvalues --- 0.02518 0.02571 0.02598 0.02658 0.02866 Eigenvalues --- 0.03655 0.03994 0.04478 0.05527 0.05656 Eigenvalues --- 0.05926 0.05988 0.06612 0.06732 0.07592 Eigenvalues --- 0.07793 0.08734 0.09194 0.10540 0.12677 Eigenvalues --- 0.13325 0.14750 0.15781 0.15896 0.15972 Eigenvalues --- 0.15999 0.16008 0.16023 0.16055 0.16134 Eigenvalues --- 0.16921 0.17851 0.20111 0.20946 0.21638 Eigenvalues --- 0.22027 0.22550 0.22913 0.23337 0.24014 Eigenvalues --- 0.24160 0.24367 0.24606 0.24683 0.24997 Eigenvalues --- 0.25274 0.25905 0.26350 0.27711 0.28602 Eigenvalues --- 0.29581 0.29836 0.31049 0.32001 0.32468 Eigenvalues --- 0.33173 0.33967 0.34509 0.35055 0.35165 Eigenvalues --- 0.35349 0.35392 0.35431 0.35480 0.35547 Eigenvalues --- 0.35616 0.35753 0.35890 0.36009 0.36060 Eigenvalues --- 0.36157 0.36266 0.36754 0.41024 0.42480 Eigenvalues --- 0.42758 0.44233 0.44610 0.46058 0.46790 Eigenvalues --- 0.46922 0.48184 0.48413 0.49392 0.50116 Eigenvalues --- 0.51326 0.51824 0.52475 0.52836 0.53944 Eigenvalues --- 0.55489 0.56749 0.57246 0.59526 0.60788 Eigenvalues --- 0.65020 0.67703 1.42866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-4.21212268D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67764007D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001705 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R4 2.55793 0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 -0.00000 0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 -0.00000 0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96315 -0.00000 0.00000 -0.00000 -0.00000 2.96315 R22 2.77290 -0.00000 0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 -0.00000 0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 0.00000 0.00000 -0.00000 -0.00000 2.77552 R25 2.98651 0.00000 0.00000 0.00000 0.00000 2.98651 R26 2.54025 -0.00000 0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 0.00000 0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 -0.00000 0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 -0.00000 0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 0.00000 0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 0.00000 0.00000 2.70926 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 -0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79617 -0.00000 0.00000 -0.00000 -0.00000 1.79617 A5 1.90787 0.00000 0.00000 0.00000 0.00000 1.90787 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 0.00000 0.00000 0.00000 0.00000 1.99788 A10 2.15941 -0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 -0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 -0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93104 0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88966 0.00000 0.00000 0.00000 0.00000 1.88966 A17 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A18 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A19 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A20 1.90505 -0.00000 0.00000 -0.00000 -0.00000 1.90505 A21 1.97114 0.00000 0.00000 0.00000 0.00000 1.97115 A22 2.00502 0.00000 0.00000 0.00000 0.00000 2.00502 A23 2.00656 0.00000 0.00000 0.00000 0.00000 2.00656 A24 2.12703 -0.00000 0.00000 -0.00000 -0.00000 2.12703 A25 2.10828 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0.00000 0.00000 0.00000 2.10157 A63 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A67 2.09400 -0.00000 0.00000 -0.00000 -0.00000 2.09400 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09017 -0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A72 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 0.00000 0.00000 0.00000 2.07645 A75 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A76 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00920 -0.00000 0.00000 -0.00000 -0.00000 0.00920 D2 3.12517 -0.00000 0.00000 -0.00000 -0.00000 3.12517 D3 -0.00783 0.00000 0.00000 0.00000 0.00000 -0.00783 D4 3.14006 0.00000 0.00000 0.00000 0.00000 3.14006 D5 -0.81326 0.00000 0.00000 0.00001 0.00001 -0.81324 D6 1.73348 -0.00000 0.00000 0.00002 0.00002 1.73350 D7 2.95447 0.00000 0.00000 0.00002 0.00002 2.95449 D8 -0.00820 0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D10 0.00769 -0.00000 0.00000 0.00000 0.00000 0.00769 D11 -3.13188 -0.00000 0.00000 0.00000 0.00000 -3.13188 D12 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D13 3.12650 0.00000 0.00000 -0.00000 -0.00000 3.12649 D14 0.00525 -0.00000 0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00505 0.00000 0.00000 -0.00000 -0.00000 -0.00506 D17 3.13461 -0.00000 0.00000 -0.00000 -0.00000 3.13461 D18 -3.12953 0.00000 0.00000 0.00000 0.00000 -3.12953 D19 0.01013 -0.00000 0.00000 0.00000 0.00000 0.01014 D20 -0.87096 -0.00000 0.00000 -0.00002 -0.00002 -0.87099 D21 -3.02766 -0.00000 0.00000 -0.00002 -0.00002 -3.02768 D22 1.18543 -0.00000 0.00000 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0.00000 0.00000 -2.56368 D41 2.45032 0.00000 0.00000 0.00001 0.00001 2.45032 D42 -0.07523 0.00000 0.00000 0.00000 0.00000 -0.07523 D43 0.10053 -0.00000 0.00000 -0.00000 -0.00000 0.10053 D44 2.67384 0.00000 0.00000 0.00000 0.00000 2.67384 D45 -2.36174 -0.00000 0.00000 -0.00000 -0.00000 -2.36174 D46 0.21157 -0.00000 0.00000 0.00000 0.00000 0.21157 D47 -2.85263 -0.00000 0.00000 -0.00000 -0.00000 -2.85263 D48 0.30341 -0.00000 0.00000 -0.00000 -0.00000 0.30341 D49 -0.25728 0.00000 0.00000 -0.00000 -0.00000 -0.25728 D50 2.89876 0.00000 0.00000 -0.00000 -0.00000 2.89876 D51 2.32186 -0.00000 0.00000 -0.00000 -0.00000 2.32185 D52 -0.80529 -0.00000 0.00000 -0.00000 -0.00000 -0.80530 D53 0.03045 0.00000 0.00000 0.00000 0.00000 0.03046 D54 3.04216 0.00000 0.00000 0.00000 0.00000 3.04216 D55 -2.52106 -0.00000 0.00000 0.00000 0.00000 -2.52106 D56 0.49064 0.00000 0.00000 0.00000 0.00000 0.49064 D57 1.19108 0.00000 0.00000 0.00000 0.00000 1.19109 D58 -2.08040 0.00000 0.00000 0.00001 0.00001 -2.08039 D59 -0.21496 0.00000 0.00000 0.00000 0.00000 -0.21495 D60 -2.56676 0.00000 0.00000 0.00000 0.00000 -2.56676 D61 2.31334 0.00000 0.00000 -0.00000 -0.00000 2.31334 D62 -0.03847 0.00000 0.00000 -0.00000 -0.00000 -0.03847 D63 3.13311 0.00000 0.00000 0.00000 0.00000 3.13312 D64 -0.20402 -0.00000 0.00000 0.00000 0.00000 -0.20402 D65 -0.02306 0.00000 0.00000 0.00000 0.00000 -0.02306 D66 2.92299 -0.00000 0.00000 -0.00000 -0.00000 2.92299 D67 -2.84909 0.00000 0.00000 0.00000 0.00000 -2.84909 D68 0.46852 0.00000 0.00000 0.00000 0.00000 0.46852 D69 0.48412 0.00000 0.00000 0.00000 0.00000 0.48412 D70 -2.48146 0.00000 0.00000 0.00000 0.00000 -2.48146 D71 -0.25695 -0.00000 0.00000 -0.00000 -0.00000 -0.25695 D72 2.69625 0.00000 0.00000 -0.00000 -0.00000 2.69625 D73 2.76717 0.00000 0.00000 0.00000 0.00000 2.76717 D74 -0.24004 0.00000 0.00000 0.00000 0.00000 -0.24004 D75 -0.09102 0.00000 0.00000 0.00002 0.00002 -0.09101 D76 3.02346 0.00000 0.00000 0.00002 0.00002 3.02348 D77 1.24799 0.00000 0.00000 0.00002 0.00002 1.24801 D78 -1.92071 0.00000 0.00000 0.00002 0.00002 -1.92070 D79 -2.68764 0.00000 0.00000 0.00002 0.00002 -2.68763 D80 0.42684 0.00000 0.00000 0.00001 0.00001 0.42686 D81 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D82 -3.13557 -0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D84 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D85 3.14100 0.00000 0.00000 -0.00001 -0.00001 3.14099 D86 -0.00061 0.00000 0.00000 -0.00001 -0.00001 -0.00062 D87 -0.00131 0.00000 0.00000 -0.00001 -0.00001 -0.00133 D88 3.14027 -0.00000 0.00000 -0.00001 -0.00001 3.14025 D89 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D90 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D91 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D92 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D93 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D94 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D95 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14123 D100 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D103 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D104 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 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 0.000088 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.330183D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733265 5.276110 7.319212 2 9 0 -1.124132 7.878260 3.771826 3 9 0 3.834230 9.718507 3.961283 4 8 0 3.139180 5.677384 4.877623 5 1 0 3.376292 5.429702 3.957925 6 7 0 5.318363 7.406732 0.969487 7 7 0 4.494914 6.002095 2.518938 8 7 0 4.996976 7.113151 3.110072 9 7 0 2.017024 7.547526 8.471827 10 7 0 -0.448337 9.374281 15.437619 11 6 0 4.707977 6.228376 1.237034 12 6 0 5.478138 7.936534 2.169333 13 6 0 4.934104 7.260032 4.554920 14 6 0 3.530500 6.987242 5.059299 15 6 0 2.380844 8.044483 4.920572 16 6 0 1.044651 7.520203 4.566575 17 6 0 0.090934 8.347722 4.105461 18 6 0 0.283518 9.778244 4.193650 19 6 0 1.558976 10.217524 4.182528 20 6 0 2.589611 9.395833 4.384406 21 6 0 3.039704 7.615083 6.291399 22 6 0 2.290622 6.927851 7.363305 23 6 0 1.090232 5.482058 8.895667 24 6 0 1.333301 6.743645 9.357391 25 6 0 0.942631 7.293548 10.668641 26 6 0 0.246463 6.522510 11.606340 27 6 0 -0.113411 7.052219 12.832487 28 6 0 0.221008 8.374228 13.142794 29 6 0 0.916186 9.154757 12.215214 30 6 0 1.270932 8.614289 10.991176 31 6 0 -0.149433 8.927602 14.412436 32 1 0 4.413029 5.519295 0.476848 33 1 0 5.925041 8.892380 2.399107 34 1 0 0.837732 6.466636 4.694961 35 1 0 -0.579347 10.398480 4.430188 36 1 0 3.646776 8.420250 6.691232 37 1 0 0.580727 4.667187 9.387381 38 1 0 -0.020561 5.496308 11.382942 39 1 0 -0.652510 6.446819 13.551724 40 1 0 1.175201 10.179291 12.455993 41 1 0 1.809357 9.212514 10.267251 42 1 0 5.278837 8.256610 4.810858 43 1 0 5.595455 6.522493 5.016073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245937 0.000000 3 F 5.951859 5.292236 0.000000 4 O 2.845870 4.923665 4.201600 0.000000 5 H 3.744513 5.126781 4.313185 0.981536 0.000000 6 N 7.596807 7.041391 4.061747 4.797187 4.075665 7 N 5.585372 6.055031 4.040863 2.739862 1.910401 8 N 5.634127 6.204134 2.977317 2.938889 2.485855 9 N 2.562883 5.662708 5.325449 4.204161 5.167988 10 N 9.352161 11.780726 12.254189 11.749504 12.726777 11 C 6.837295 6.569687 4.512868 4.002324 3.132812 12 C 6.900955 6.794214 3.014787 4.231939 3.728407 13 C 4.671469 6.139843 2.757938 2.414676 2.476548 14 C 3.356372 4.910917 2.959341 1.379081 1.913828 15 C 3.719775 3.692168 2.415558 2.485976 2.958832 16 C 3.617617 2.337402 3.602870 2.807096 3.190173 17 C 4.739224 1.344653 3.988998 4.125378 4.396611 18 C 5.669225 2.401948 3.558809 5.043776 5.341408 19 C 5.855488 3.583281 2.339818 4.857270 5.126044 20 C 5.130158 4.058346 1.353599 3.791061 4.065826 21 C 2.869491 4.873915 3.238071 2.400695 3.214699 22 C 1.743800 5.046043 4.663072 2.909009 3.875531 23 C 1.714968 6.074450 7.058695 4.514534 5.441517 24 C 2.543188 6.206841 6.649995 4.946356 5.920684 25 C 3.989215 7.223535 7.696131 6.400993 7.377693 26 C 4.705695 8.068222 9.029583 7.372767 8.335965 27 C 6.079554 9.154206 10.069321 8.703412 9.673078 28 C 6.767523 9.480002 9.958043 9.170701 10.148294 29 C 6.299394 8.779701 8.772695 8.418674 9.386745 30 C 4.984025 7.641799 7.563676 7.035005 8.002547 31 C 8.197059 10.736561 11.212569 10.596771 11.574232 32 H 7.352429 6.861614 5.487228 4.584157 3.633283 33 H 7.406471 7.252837 2.737584 4.923439 4.573420 34 H 3.017620 2.587232 4.482404 2.439867 2.839497 35 H 6.319280 2.661154 4.490200 6.026307 6.368584 36 H 3.733832 5.619453 3.028735 3.327183 4.060482 37 H 2.444679 6.689693 8.095903 5.282433 6.154316 38 H 4.431512 8.051128 9.368426 7.234358 8.165410 39 H 6.775448 9.895346 11.082028 9.497841 10.454987 40 H 7.123141 9.273426 8.913073 9.030840 9.981010 41 H 4.918536 7.250941 6.642392 6.581312 7.521473 42 H 5.267475 6.497750 2.223918 3.351864 3.512632 43 H 4.666308 6.967002 3.798553 2.601281 2.690456 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197790 6.630624 6.149570 0.000000 10 N 15.698819 14.237263 13.665012 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431814 12 C 1.321305 2.197955 1.339576 7.200838 14.602658 13 C 3.608948 2.433211 1.453655 4.892256 12.323710 14 C 4.483190 2.890336 2.442518 3.774900 11.368316 15 C 4.964556 3.795851 3.315032 3.604268 10.971823 16 C 5.587176 4.289730 4.231781 4.024581 11.128621 17 C 6.168129 5.235844 5.155989 4.838934 11.391331 18 C 6.431871 5.899137 5.522096 5.126787 11.275000 19 C 5.688337 5.399732 4.754696 5.073144 11.463745 20 C 4.802529 4.315971 3.553867 4.522289 11.463119 21 C 5.792965 4.353255 3.768779 2.409295 9.945579 22 C 7.090659 5.402205 5.044669 1.299105 8.870257 23 C 9.187262 7.247411 7.169116 2.303202 7.766191 24 C 9.310067 7.570346 7.251762 1.377653 6.860295 25 C 10.641120 8.983553 8.579174 2.458622 5.385850 26 C 11.817304 10.044951 9.752067 3.743089 4.826389 27 C 13.052226 11.344986 10.983857 4.878467 3.505832 28 C 13.232856 11.694426 11.182831 5.072184 2.591206 29 C 12.202505 10.805755 10.184528 4.219951 3.506280 30 C 10.875391 9.433792 8.845825 2.835799 4.827455 31 C 14.591871 13.099001 12.550744 6.472170 1.157525 32 H 2.150521 2.099984 3.132929 8.589193 16.196248 33 H 2.149191 3.226975 2.128950 7.345689 14.520845 34 H 5.902456 4.280871 4.497685 4.101679 11.203262 35 H 7.463912 6.980630 6.605412 5.586047 11.055753 36 H 6.046469 4.896412 4.044287 2.566760 9.704607 37 H 10.040480 8.017378 8.055470 3.346273 7.734409 38 H 11.857229 9.960718 9.809701 4.102906 5.626906 39 H 13.960138 12.182616 11.890702 5.843229 3.488312 40 H 12.521689 11.278941 10.552413 4.848549 3.489127 41 H 10.100613 8.806552 8.111316 2.457409 5.644116 42 H 3.934461 3.309119 2.068723 4.954283 12.123438 43 H 4.151327 2.778073 2.083241 5.079183 12.380175 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070877 3.611973 1.516218 0.000000 15 C 4.720407 4.144176 2.695960 1.568029 0.000000 16 C 5.116114 5.057263 3.898163 2.589647 1.478376 17 C 5.834089 5.739306 4.984113 3.819860 2.449499 18 C 6.396795 5.871442 5.300930 4.368287 2.816579 19 C 5.874134 4.961421 4.502991 3.884631 2.437680 20 C 4.942288 3.921695 3.176061 2.672463 1.468741 21 C 5.500245 4.800075 2.594257 1.467357 1.580396 22 C 6.622995 6.176977 3.871094 2.617111 2.687369 23 C 8.502924 8.397722 6.064538 4.789385 4.902355 24 C 8.808754 8.382770 6.024630 4.833283 4.740769 25 C 10.211153 9.655180 7.301409 6.185112 5.972660 26 C 11.292215 10.882416 8.499438 7.339252 7.181329 27 C 12.584873 12.072708 9.697356 8.585148 8.354897 28 C 12.902895 12.175625 9.859325 8.844171 8.507559 29 C 11.977555 11.100234 8.855154 7.920851 7.522615 30 C 10.613630 9.797185 7.528494 6.552869 6.197485 31 C 14.299352 13.510934 11.215781 10.236604 9.862945 32 H 1.080589 3.137197 4.464567 4.892094 5.500275 33 H 3.150964 1.079889 2.879938 4.054626 4.431483 34 H 5.195462 5.483863 4.174848 2.766726 2.218490 35 H 7.452637 6.918508 6.345356 5.378026 3.813725 36 H 5.973168 4.902595 2.750845 2.174911 2.208851 37 H 9.268206 9.315228 7.001958 5.728534 5.882086 38 H 11.217595 11.003680 8.618660 7.404146 7.349978 39 H 13.432577 13.013951 10.621396 9.482137 9.287118 40 H 12.407871 11.373680 9.223794 8.393312 7.924238 41 H 9.942429 8.981334 6.797570 5.919200 5.502533 42 H 4.148714 2.668300 1.085132 2.174787 2.907817 43 H 3.892975 3.180756 1.092709 2.117050 3.557992 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743038 4.083672 3.662321 2.647692 22 C 3.118497 4.179498 4.711679 4.634070 3.879970 23 C 4.785097 5.670687 6.420044 6.697615 6.157697 24 C 4.861922 5.630214 6.080712 6.236825 5.774339 25 C 6.107127 6.701642 6.966610 7.141372 6.828159 26 C 7.154774 7.721319 8.096243 8.395762 8.118045 27 C 8.359750 8.825024 9.067429 9.361508 9.174362 28 C 8.657903 9.038307 9.058827 9.245230 9.130351 29 C 7.822401 8.191486 8.070594 8.128143 8.011243 30 C 6.521022 6.991174 6.966788 7.000787 6.782266 31 C 10.017365 10.326072 10.263266 10.451487 10.405911 32 H 5.663521 6.312474 7.000437 6.629557 5.798397 33 H 5.513528 6.102877 5.985977 4.898889 3.914074 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160209 3.324107 36 H 3.477832 4.397214 4.403813 3.725950 2.718603 37 H 5.620952 6.456385 7.292878 7.671617 7.171154 38 H 7.189832 7.816950 8.373372 8.753901 8.426078 39 H 9.206814 9.664265 9.977379 10.338798 10.161090 40 H 8.326506 8.617520 8.319991 8.282450 8.231942 41 H 5.995532 6.455114 6.287834 6.172244 5.937193 42 H 4.304684 5.236433 5.258282 4.251747 2.951547 43 H 4.680523 5.870301 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615456 2.219634 1.365238 0.000000 25 C 4.864293 3.588323 2.539039 1.474582 0.000000 26 C 6.102828 4.727181 3.023613 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269107 2.794645 29 C 6.478542 5.512641 4.953625 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331457 7.342474 9.050905 9.478808 10.911658 33 H 5.010648 6.458454 8.786977 8.609231 9.786004 34 H 2.952326 3.073055 4.321931 4.696869 6.031554 35 H 4.930409 5.374491 6.848298 6.425991 7.132693 36 H 1.084756 2.125581 4.475313 3.907887 4.939802 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852665 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629253 3.402385 41 H 4.457907 3.726152 4.039144 2.673909 2.143539 42 H 2.759941 4.148495 6.475200 6.207035 7.351449 43 H 3.058116 4.073787 6.035792 6.087850 7.361714 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398512 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384276 0.000000 31 C 3.716904 2.452468 1.433680 2.452534 3.717610 32 H 11.926119 13.247653 13.643675 12.776296 11.401879 33 H 11.074099 12.194446 12.175027 11.023313 9.775567 34 H 6.936850 8.213825 8.682462 7.986636 6.666513 35 H 8.197698 9.056113 8.980404 8.024344 7.046519 36 H 6.270712 7.329770 7.304838 6.205643 4.916483 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631944 9.740299 9.747647 8.640827 7.374792 43 H 8.487835 9.693714 9.917520 8.980647 7.666744 31 32 33 34 35 31 C 0.000000 32 H 15.054342 0.000000 33 H 13.461818 4.166409 0.000000 34 H 10.072744 5.610051 6.085712 0.000000 35 H 10.099187 8.022415 6.978588 4.187793 0.000000 36 H 8.618909 6.900816 4.882185 3.961368 5.185154 37 H 6.628382 9.737054 9.759606 5.032184 7.665979 38 H 4.579107 11.772855 11.295697 6.812290 8.525509 39 H 2.673611 14.052486 13.176715 8.981285 9.940995 40 H 2.673770 13.255150 11.196342 8.609954 8.218273 41 H 4.593538 10.782901 8.885327 6.287632 6.417454 42 H 11.050187 5.198669 2.576495 4.789661 6.249067 43 H 11.272973 4.796780 3.545913 4.768875 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634074 2.243045 0.000000 39 H 8.333345 4.693583 2.450805 0.000000 40 H 6.514244 6.336645 4.950920 4.297965 0.000000 41 H 4.097768 4.789958 4.289936 4.949507 2.475359 42 H 2.495237 7.476680 8.882295 10.717227 8.887329 43 H 3.194525 6.906373 8.551591 10.578286 9.394851 41 42 43 41 H 0.000000 42 H 6.536304 0.000000 43 H 7.010394 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202185 0.0637651 0.0616389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4148146461 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000005 -0.000001 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2884 950. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2849 1854. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001004 0.000000206 -0.000000474 2 9 0.000000635 0.000001933 -0.000000488 3 9 0.000001370 -0.000000067 0.000000634 4 8 -0.000000405 0.000000021 -0.000000288 5 1 -0.000000381 0.000000102 -0.000000126 6 7 0.000000927 -0.000000186 0.000000690 7 7 -0.000000150 -0.000000245 -0.000000070 8 7 0.000000496 -0.000000298 0.000000524 9 7 -0.000000107 -0.000000248 -0.000000152 10 7 -0.000000627 -0.000000597 -0.000000116 11 6 0.000000404 0.000000141 0.000000080 12 6 0.000000992 -0.000000438 0.000000238 13 6 0.000000210 -0.000000606 0.000000483 14 6 -0.000000081 -0.000000300 0.000000163 15 6 0.000000537 0.000000364 0.000000136 16 6 0.000000393 0.000000937 -0.000000201 17 6 0.000000652 0.000001175 -0.000000166 18 6 0.000001282 0.000001346 0.000000071 19 6 0.000001663 0.000000817 0.000000370 20 6 0.000001028 0.000000245 0.000000522 21 6 0.000000116 -0.000000223 0.000000191 22 6 -0.000000365 -0.000000128 -0.000000215 23 6 -0.000001172 0.000000018 -0.000000643 24 6 -0.000000810 -0.000000208 -0.000000218 25 6 -0.000000702 -0.000000213 -0.000000248 26 6 -0.000001193 -0.000000125 -0.000000479 27 6 -0.000001122 -0.000000022 -0.000000354 28 6 -0.000000670 -0.000000438 -0.000000202 29 6 -0.000000321 -0.000000565 0.000000264 30 6 -0.000000265 -0.000000419 0.000000083 31 6 -0.000000640 -0.000000548 -0.000000222 32 1 0.000000171 0.000000341 -0.000000003 33 1 0.000001253 -0.000000694 0.000000902 34 1 -0.000000109 0.000000949 -0.000000436 35 1 0.000001490 0.000001580 0.000000093 36 1 0.000000383 -0.000000585 0.000000409 37 1 -0.000001592 0.000000160 -0.000000792 38 1 -0.000001550 -0.000000006 -0.000000759 39 1 -0.000001493 -0.000000125 -0.000000680 40 1 0.000000132 -0.000000687 0.000000323 41 1 0.000000116 -0.000000476 0.000000205 42 1 0.000000624 -0.000000829 0.000000628 43 1 -0.000000114 -0.000001063 0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001933 RMS 0.000000658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000060 Search for a local minimum. Step number 228 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= -2.27D-12 DEPred=-1.33D-11 R= 1.71D-01 Trust test= 1.71D-01 RLast= 8.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00268 0.00308 0.00428 0.00813 0.01031 Eigenvalues --- 0.01224 0.01536 0.01579 0.01695 0.01833 Eigenvalues --- 0.01876 0.01977 0.02049 0.02079 0.02116 Eigenvalues --- 0.02138 0.02170 0.02181 0.02195 0.02220 Eigenvalues --- 0.02228 0.02235 0.02288 0.02356 0.02448 Eigenvalues --- 0.02518 0.02571 0.02598 0.02658 0.02866 Eigenvalues --- 0.03655 0.03994 0.04478 0.05527 0.05656 Eigenvalues --- 0.05926 0.05988 0.06612 0.06732 0.07592 Eigenvalues --- 0.07793 0.08734 0.09194 0.10540 0.12677 Eigenvalues --- 0.13325 0.14750 0.15781 0.15896 0.15972 Eigenvalues --- 0.15999 0.16008 0.16023 0.16055 0.16134 Eigenvalues --- 0.16921 0.17851 0.20111 0.20946 0.21638 Eigenvalues --- 0.22027 0.22550 0.22913 0.23337 0.24014 Eigenvalues --- 0.24160 0.24367 0.24606 0.24683 0.24997 Eigenvalues --- 0.25274 0.25905 0.26350 0.27711 0.28602 Eigenvalues --- 0.29581 0.29836 0.31049 0.32001 0.32468 Eigenvalues --- 0.33173 0.33967 0.34509 0.35055 0.35165 Eigenvalues --- 0.35349 0.35392 0.35431 0.35480 0.35547 Eigenvalues --- 0.35616 0.35753 0.35890 0.36009 0.36060 Eigenvalues --- 0.36157 0.36266 0.36754 0.41024 0.42480 Eigenvalues --- 0.42758 0.44233 0.44610 0.46058 0.46790 Eigenvalues --- 0.46922 0.48184 0.48413 0.49392 0.50116 Eigenvalues --- 0.51326 0.51824 0.52475 0.52836 0.53944 Eigenvalues --- 0.55489 0.56749 0.57246 0.59526 0.60788 Eigenvalues --- 0.65020 0.67703 1.42866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-5.38206351D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67763995D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002145 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 -0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 0.00000 0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 -0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49690 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 -0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 -0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96315 -0.00000 0.00000 0.00000 0.00000 2.96315 R22 2.77290 -0.00000 0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 -0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98651 0.00000 0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 -0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 0.00000 0.00000 0.00000 0.00000 2.05727 R31 2.51989 -0.00000 0.00000 0.00000 0.00000 2.51989 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64456 0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 -0.00000 0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79617 -0.00000 0.00000 0.00000 0.00000 1.79617 A5 1.90787 -0.00000 0.00000 -0.00000 -0.00000 1.90787 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99788 0.00000 0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 0.00000 0.00000 -0.00000 -0.00000 1.93104 A16 1.88966 -0.00000 0.00000 -0.00000 -0.00000 1.88966 A17 1.90191 -0.00000 0.00000 0.00000 0.00000 1.90191 A18 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A19 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A20 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A21 1.97115 -0.00000 0.00000 -0.00000 -0.00000 1.97114 A22 2.00502 -0.00000 0.00000 -0.00000 -0.00000 2.00502 A23 2.00656 0.00000 0.00000 -0.00000 -0.00000 2.00656 A24 2.12703 0.00000 0.00000 0.00000 0.00000 2.12703 A25 2.10828 -0.00000 0.00000 0.00000 0.00000 2.10828 A26 2.03169 -0.00000 0.00000 -0.00000 -0.00000 2.03169 A27 2.15129 0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94695 -0.00000 0.00000 0.00000 0.00000 1.94695 A29 2.08076 0.00000 0.00000 0.00000 0.00000 2.08076 A30 2.10293 0.00000 0.00000 -0.00000 -0.00000 2.10293 A31 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A32 2.08294 -0.00000 0.00000 0.00000 0.00000 2.08294 A33 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10749 0.00000 0.00000 0.00000 0.00000 2.10749 A35 2.07241 0.00000 0.00000 0.00000 0.00000 2.07241 A36 2.08697 -0.00000 0.00000 0.00000 0.00000 2.08697 A37 2.03479 -0.00000 0.00000 0.00000 0.00000 2.03479 A38 2.06154 -0.00000 0.00000 -0.00000 -0.00000 2.06153 A39 2.17201 0.00000 0.00000 0.00000 0.00000 2.17201 A40 2.12803 -0.00000 0.00000 -0.00000 -0.00000 2.12803 A41 2.05346 0.00000 0.00000 -0.00000 -0.00000 2.05346 A42 2.11350 -0.00000 0.00000 -0.00000 -0.00000 2.11350 A43 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A44 2.18929 -0.00000 0.00000 -0.00000 -0.00000 2.18929 A45 2.02629 0.00000 0.00000 -0.00000 -0.00000 2.02629 A46 2.14644 0.00000 0.00000 0.00000 0.00000 2.14644 A47 1.92981 0.00000 0.00000 0.00000 0.00000 1.92981 A48 1.94080 -0.00000 0.00000 -0.00000 -0.00000 1.94080 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19489 0.00000 0.00000 0.00000 0.00000 2.19489 A51 2.09906 0.00000 0.00000 -0.00000 -0.00000 2.09906 A52 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A53 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A54 2.24915 -0.00000 0.00000 -0.00000 -0.00000 2.24915 A55 1.99344 -0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 A57 2.21202 0.00000 0.00000 -0.00000 -0.00000 2.21202 A58 2.12018 0.00000 0.00000 0.00000 0.00000 2.12018 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07434 -0.00000 0.00000 -0.00000 -0.00000 2.07434 A61 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A62 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A63 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A64 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 -0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A67 2.09400 0.00000 0.00000 0.00000 0.00000 2.09400 A68 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 -0.00000 0.00000 -0.00000 -0.00000 2.09528 A70 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A72 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A73 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07645 -0.00000 0.00000 -0.00000 -0.00000 2.07645 A75 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A76 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A77 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00920 -0.00000 0.00000 0.00000 0.00000 0.00920 D2 3.12517 -0.00000 0.00000 0.00000 0.00000 3.12517 D3 -0.00783 0.00000 0.00000 -0.00000 -0.00000 -0.00783 D4 3.14006 0.00000 0.00000 -0.00000 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-0.21496 D60 -2.56676 -0.00000 0.00000 -0.00000 -0.00000 -2.56676 D61 2.31334 0.00000 0.00000 0.00000 0.00000 2.31334 D62 -0.03847 -0.00000 0.00000 0.00000 0.00000 -0.03847 D63 3.13312 -0.00000 0.00000 -0.00000 -0.00000 3.13311 D64 -0.20402 0.00000 0.00000 -0.00000 -0.00000 -0.20402 D65 -0.02306 -0.00000 0.00000 -0.00000 -0.00000 -0.02306 D66 2.92299 0.00000 0.00000 0.00000 0.00000 2.92299 D67 -2.84909 -0.00000 0.00000 -0.00000 -0.00000 -2.84909 D68 0.46852 0.00000 0.00000 -0.00000 -0.00000 0.46852 D69 0.48412 -0.00000 0.00000 -0.00000 -0.00000 0.48412 D70 -2.48146 -0.00000 0.00000 -0.00000 -0.00000 -2.48146 D71 -0.25695 0.00000 0.00000 0.00000 0.00000 -0.25695 D72 2.69625 0.00000 0.00000 0.00000 0.00000 2.69625 D73 2.76717 -0.00000 0.00000 -0.00000 -0.00000 2.76717 D74 -0.24004 -0.00000 0.00000 0.00000 0.00000 -0.24004 D75 -0.09101 0.00000 0.00000 -0.00002 -0.00002 -0.09102 D76 3.02348 -0.00000 0.00000 -0.00002 -0.00002 3.02346 D77 1.24801 -0.00000 0.00000 -0.00002 -0.00002 1.24799 D78 -1.92070 -0.00000 0.00000 -0.00002 -0.00002 -1.92071 D79 -2.68763 0.00000 0.00000 -0.00002 -0.00002 -2.68764 D80 0.42686 -0.00000 0.00000 -0.00002 -0.00002 0.42684 D81 0.00533 -0.00000 0.00000 0.00000 0.00000 0.00533 D82 -3.13557 0.00000 0.00000 -0.00000 -0.00000 -3.13557 D83 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D84 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D85 3.14099 0.00000 0.00000 0.00002 0.00002 3.14101 D86 -0.00062 0.00000 0.00000 0.00003 0.00003 -0.00059 D87 -0.00133 0.00000 0.00000 0.00003 0.00003 -0.00130 D88 3.14025 0.00000 0.00000 0.00003 0.00003 3.14028 D89 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D90 0.00022 0.00000 0.00000 0.00000 0.00000 0.00023 D91 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D92 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14135 D93 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D94 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D95 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D96 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D98 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D100 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D101 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D103 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D104 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D105 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 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 0.000101 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.750359D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733232 5.276121 7.319203 2 9 0 -1.124127 7.878249 3.771787 3 9 0 3.834231 9.718503 3.961285 4 8 0 3.139177 5.677384 4.877628 5 1 0 3.376281 5.429706 3.957927 6 7 0 5.318392 7.406735 0.969501 7 7 0 4.494893 6.002113 2.518938 8 7 0 4.996978 7.113155 3.110081 9 7 0 2.017019 7.547527 8.471830 10 7 0 -0.448310 9.374274 15.437635 11 6 0 4.707974 6.228393 1.237037 12 6 0 5.478169 7.936528 2.169350 13 6 0 4.934101 7.260031 4.554930 14 6 0 3.530495 6.987242 5.059303 15 6 0 2.380838 8.044482 4.920567 16 6 0 1.044649 7.520199 4.566559 17 6 0 0.090935 8.347714 4.105433 18 6 0 0.283517 9.778237 4.193616 19 6 0 1.558975 10.217519 4.182505 20 6 0 2.589608 9.395829 4.384398 21 6 0 3.039691 7.615086 6.291399 22 6 0 2.290606 6.927855 7.363303 23 6 0 1.090206 5.482067 8.895661 24 6 0 1.333291 6.743648 9.357392 25 6 0 0.942630 7.293549 10.668647 26 6 0 0.246484 6.522504 11.606356 27 6 0 -0.113384 7.052211 12.832505 28 6 0 0.221022 8.374224 13.142805 29 6 0 0.916180 9.154760 12.215216 30 6 0 1.270919 8.614293 10.991175 31 6 0 -0.149411 8.927597 14.412450 32 1 0 4.413013 5.519323 0.476846 33 1 0 5.925095 8.892362 2.399132 34 1 0 0.837729 6.466632 4.694948 35 1 0 -0.579352 10.398472 4.430142 36 1 0 3.646760 8.420255 6.691233 37 1 0 0.580692 4.667199 9.387372 38 1 0 -0.020528 5.496297 11.382963 39 1 0 -0.652466 6.446805 13.551750 40 1 0 1.175185 10.179297 12.455990 41 1 0 1.809329 9.212524 10.267243 42 1 0 5.278836 8.256607 4.810872 43 1 0 5.595448 6.522488 5.016084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245926 0.000000 3 F 5.951855 5.292236 0.000000 4 O 2.845871 4.923662 4.201598 0.000000 5 H 3.744513 5.126762 4.313179 0.981536 0.000000 6 N 7.596816 7.041390 4.061746 4.797197 4.075676 7 N 5.585372 6.054990 4.040841 2.739860 1.910401 8 N 5.634132 6.204123 2.977309 2.938892 2.485860 9 N 2.562883 5.662736 5.325449 4.204159 5.167985 10 N 9.352161 11.780782 12.254193 11.749502 12.726775 11 C 6.837299 6.569656 4.512850 4.002329 3.132818 12 C 6.900965 6.794226 3.014796 4.231949 3.728418 13 C 4.671474 6.139840 2.757936 2.414676 2.476551 14 C 3.356373 4.910916 2.959338 1.379081 1.913826 15 C 3.719768 3.692168 2.415558 2.485976 2.958824 16 C 3.617607 2.337402 3.602870 2.807094 3.190157 17 C 4.739213 1.344653 3.988998 4.125376 4.396593 18 C 5.669217 2.401948 3.558809 5.043775 5.341392 19 C 5.855481 3.583282 2.339818 4.857269 5.126031 20 C 5.130152 4.058346 1.353599 3.791060 4.065817 21 C 2.869491 4.873918 3.238068 2.400695 3.214696 22 C 1.743800 5.046051 4.663070 2.909009 3.875529 23 C 1.714968 6.074459 7.058692 4.514535 5.441517 24 C 2.543188 6.206868 6.649995 4.946355 5.920682 25 C 3.989215 7.223575 7.696133 6.400992 7.377691 26 C 4.705695 8.068276 9.029587 7.372766 8.335964 27 C 6.079554 9.154264 10.069325 8.703411 9.673077 28 C 6.767523 9.480053 9.958046 9.170699 10.148292 29 C 6.299394 8.779740 8.772697 8.418673 9.386743 30 C 4.984025 7.641830 7.563676 7.035004 8.002545 31 C 8.197058 10.736615 11.212572 10.596769 11.574229 32 H 7.352430 6.861566 5.487205 4.584160 3.633286 33 H 7.406485 7.252870 2.737616 4.923451 4.573432 34 H 3.017608 2.587232 4.482404 2.439866 2.839483 35 H 6.319273 2.661153 4.490200 6.026307 6.368568 36 H 3.733834 5.619457 3.028731 3.327183 4.060481 37 H 2.444679 6.689697 8.095901 5.282434 6.154316 38 H 4.431512 8.051188 9.368431 7.234356 8.165409 39 H 6.775448 9.895412 11.082034 9.497839 10.454986 40 H 7.123141 9.273459 8.913073 9.030839 9.981008 41 H 4.918536 7.250958 6.642390 6.581311 7.521471 42 H 5.267478 6.497752 2.223920 3.351864 3.512634 43 H 4.666316 6.966997 3.798552 2.601276 2.690459 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197794 6.630617 6.149567 0.000000 10 N 15.698820 14.237255 13.665006 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830937 15.431811 12 C 1.321305 2.197955 1.339576 7.200842 14.602659 13 C 3.608948 2.433213 1.453656 4.892251 12.323702 14 C 4.483195 2.890328 2.442518 3.774899 11.368314 15 C 4.964561 3.795829 3.315029 3.604275 10.971834 16 C 5.587181 4.289700 4.231775 4.024598 11.128647 17 C 6.168129 5.235805 5.155979 4.838958 11.391374 18 C 6.431866 5.899097 5.522086 5.126813 11.275048 19 C 5.688332 5.399696 4.754686 5.073161 11.463777 20 C 4.802528 4.315943 3.553859 4.522298 11.463134 21 C 5.792969 4.353246 3.768778 2.409295 9.945578 22 C 7.090664 5.402198 5.044669 1.299105 8.870257 23 C 9.187270 7.247409 7.169118 2.303203 7.766191 24 C 9.310072 7.570341 7.251761 1.377653 6.860294 25 C 10.641125 8.983547 8.579172 2.458622 5.385850 26 C 11.817309 10.044946 9.752063 3.743090 4.826389 27 C 13.052231 11.344980 10.983853 4.878467 3.505831 28 C 13.232859 11.694419 11.182826 5.072184 2.591206 29 C 12.202507 10.805747 10.184525 4.219951 3.506280 30 C 10.875394 9.433784 8.845822 2.835799 4.827455 31 C 14.591873 13.098993 12.550739 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589188 16.196243 33 H 2.149191 3.226975 2.128950 7.345699 14.520849 34 H 5.902465 4.280846 4.497682 4.101693 11.203285 35 H 7.463907 6.980590 6.605401 5.586078 11.055815 36 H 6.046470 4.896405 4.044286 2.566755 9.704601 37 H 10.040489 8.017378 8.055474 3.346273 7.734409 38 H 11.857236 9.960714 9.809698 4.102906 5.626906 39 H 13.960144 12.182610 11.890697 5.843229 3.488311 40 H 12.521689 11.278933 10.552409 4.848550 3.489126 41 H 10.100614 8.806544 8.111314 2.457409 5.644116 42 H 3.934461 3.309119 2.068724 4.954276 12.123426 43 H 4.151324 2.778083 2.083242 5.079177 12.380162 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481928 2.538632 0.000000 14 C 4.070875 3.611981 1.516218 0.000000 15 C 4.720395 4.144190 2.695961 1.568029 0.000000 16 C 5.116095 5.057277 3.898161 2.589647 1.478376 17 C 5.834060 5.739319 4.984110 3.819859 2.449499 18 C 6.396762 5.871452 5.300928 4.368287 2.816579 19 C 5.874104 4.961431 4.502990 3.884631 2.437680 20 C 4.942267 3.921706 3.176061 2.672462 1.468741 21 C 5.500241 4.800082 2.594258 1.467357 1.580395 22 C 6.622994 6.176984 3.871093 2.617110 2.687370 23 C 8.502927 8.397730 6.064539 4.789385 4.902355 24 C 8.808753 8.382776 6.024627 4.833282 4.740775 25 C 10.211152 9.655184 7.301403 6.185111 5.972668 26 C 11.292217 10.882420 8.499430 7.339251 7.181341 27 C 12.584873 12.072711 9.697347 8.585146 8.354909 28 C 12.902892 12.175627 9.859317 8.844169 8.507570 29 C 11.977551 11.100237 8.855149 7.920850 7.522623 30 C 10.613626 9.797189 7.528491 6.552868 6.197491 31 C 14.299349 13.510935 11.215773 10.236602 9.862956 32 H 1.080589 3.137197 4.464568 4.892089 5.500256 33 H 3.150964 1.079889 2.879937 4.054639 4.431511 34 H 5.195450 5.483878 4.174847 2.766727 2.218490 35 H 7.452602 6.918519 6.345356 5.378027 3.813726 36 H 5.973163 4.902599 2.750846 2.174911 2.208852 37 H 9.268211 9.315237 7.001960 5.728535 5.882084 38 H 11.217598 11.003684 8.618651 7.404145 7.349991 39 H 13.432578 13.013954 10.621386 9.482135 9.287132 40 H 12.407866 11.373682 9.223790 8.393311 7.924244 41 H 9.942424 8.981338 6.797569 5.919200 5.502535 42 H 4.148714 2.668300 1.085132 2.174787 2.907821 43 H 3.892980 3.180748 1.092709 2.117049 3.557992 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638990 3.743041 4.083676 3.662323 2.647692 22 C 3.118502 4.179506 4.711687 4.634075 3.879971 23 C 4.785100 5.670693 6.420051 6.697619 6.157698 24 C 4.861936 5.630235 6.080735 6.236840 5.774346 25 C 6.107147 6.701673 6.966644 7.141395 6.828170 26 C 7.154802 7.721362 8.096288 8.395792 8.118060 27 C 8.359779 8.825070 9.067477 9.361541 9.174378 28 C 8.657928 9.038347 9.058871 9.245260 9.130365 29 C 7.822420 8.191516 8.070629 8.128166 8.011254 30 C 6.521037 6.991200 6.966817 7.000807 6.782274 31 C 10.017390 10.326114 10.263312 10.451519 10.405925 32 H 5.663492 6.312432 7.000390 6.629517 5.798368 33 H 5.513558 6.102911 5.986013 4.898925 3.914107 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324108 36 H 3.477833 4.397217 4.403818 3.725953 2.718604 37 H 5.620951 6.456387 7.292881 7.671618 7.171153 38 H 7.189864 7.816997 8.373420 8.753934 8.426095 39 H 9.206846 9.664316 9.977433 10.338835 10.161109 40 H 8.326521 8.617546 8.320021 8.282470 8.231950 41 H 5.995539 6.455128 6.287851 6.172254 5.937196 42 H 4.304687 5.236436 5.258287 4.251752 2.951551 43 H 4.680521 5.870298 6.284343 5.535452 4.205971 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615456 2.219634 1.365238 0.000000 25 C 4.864293 3.588324 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507567 1.399439 27 C 7.283185 5.975517 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269107 2.794645 29 C 6.478542 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484442 1.398630 31 C 8.822954 7.722896 6.621426 5.702775 4.228325 32 H 6.331450 7.342470 9.050905 9.478806 10.911656 33 H 5.010661 6.458466 8.786988 8.609241 9.786012 34 H 2.952327 3.073059 4.321933 4.696882 6.031573 35 H 4.930414 5.374502 6.848308 6.426020 7.132736 36 H 1.084756 2.125580 4.475313 3.907884 4.939798 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869495 5.064266 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457907 3.726152 4.039144 2.673909 2.143539 42 H 2.759941 4.148494 6.475199 6.207030 7.351441 43 H 3.058119 4.073787 6.035794 6.087845 7.361706 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406282 1.398511 0.000000 29 C 2.783519 2.421107 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452467 1.433680 2.452534 3.717609 32 H 11.926119 13.247653 13.643671 12.776290 11.401873 33 H 11.074106 12.194451 12.175033 11.023320 9.775575 34 H 6.936876 8.213851 8.682484 7.986652 6.666526 35 H 8.197755 9.056174 8.980461 8.024389 7.046556 36 H 6.270707 7.329764 7.304833 6.205639 4.916480 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083715 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631934 9.740287 9.747637 8.640819 7.374787 43 H 8.487821 9.693699 9.917509 8.980641 7.666741 31 32 33 34 35 31 C 0.000000 32 H 15.054338 0.000000 33 H 13.461822 4.166409 0.000000 34 H 10.072766 5.610030 6.085739 0.000000 35 H 10.099247 8.022365 6.978624 4.187792 0.000000 36 H 8.618903 6.900808 4.882195 3.961370 5.185162 37 H 6.628382 9.737057 9.759618 5.032183 7.665985 38 H 4.579107 11.772859 11.295703 6.812320 8.525569 39 H 2.673611 14.052488 13.176720 8.981314 9.941064 40 H 2.673770 13.255141 11.196349 8.609967 8.218313 41 H 4.593537 10.782893 8.885336 6.287638 6.417477 42 H 11.050176 5.198669 2.576495 4.789664 6.249072 43 H 11.272961 4.796787 3.545900 4.768872 7.314009 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634068 2.243046 0.000000 39 H 8.333339 4.693583 2.450806 0.000000 40 H 6.514241 6.336645 4.950920 4.297964 0.000000 41 H 4.097767 4.789959 4.289936 4.949507 2.475359 42 H 2.495237 7.476681 8.882283 10.717214 8.887323 43 H 3.194531 6.906377 8.551574 10.578268 9.394849 41 42 43 41 H 0.000000 42 H 6.536302 0.000000 43 H 7.010397 1.774690 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202182 0.0637650 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4145582501 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000018 0.000010 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1730. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1762 1300. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2645. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2844 2665. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001034 -0.000000052 -0.000000537 2 9 0.000000540 0.000001878 -0.000000476 3 9 0.000001283 -0.000000112 0.000000704 4 8 -0.000000474 0.000000059 -0.000000255 5 1 -0.000000368 -0.000000015 -0.000000250 6 7 0.000000855 -0.000000069 0.000000210 7 7 0.000000253 -0.000000002 0.000000119 8 7 0.000000441 -0.000000394 0.000000370 9 7 -0.000000435 -0.000000245 0.000000023 10 7 -0.000000593 -0.000000698 -0.000000309 11 6 0.000000295 -0.000000063 0.000000290 12 6 0.000000768 -0.000000536 0.000000844 13 6 0.000000169 -0.000000674 0.000000309 14 6 -0.000000049 -0.000000220 0.000000026 15 6 0.000000632 0.000000376 0.000000018 16 6 0.000000238 0.000000960 -0.000000147 17 6 0.000000937 0.000001443 -0.000000176 18 6 0.000001376 0.000001241 0.000000158 19 6 0.000001434 0.000000732 0.000000410 20 6 0.000001101 0.000000313 0.000000348 21 6 0.000000216 -0.000000282 0.000000245 22 6 -0.000000324 -0.000000114 0.000000004 23 6 -0.000001068 0.000000135 -0.000000598 24 6 -0.000000716 -0.000000046 -0.000000277 25 6 -0.000000726 -0.000000177 -0.000000240 26 6 -0.000001123 -0.000000093 -0.000000636 27 6 -0.000001182 -0.000000288 -0.000000483 28 6 -0.000000725 -0.000000453 -0.000000110 29 6 -0.000000159 -0.000000415 0.000000008 30 6 -0.000000250 -0.000000579 -0.000000017 31 6 -0.000000734 -0.000000308 0.000000222 32 1 0.000000233 0.000000323 -0.000000074 33 1 0.000001244 -0.000000586 0.000000848 34 1 -0.000000085 0.000000924 -0.000000443 35 1 0.000001561 0.000001597 0.000000108 36 1 0.000000369 -0.000000536 0.000000392 37 1 -0.000001566 0.000000148 -0.000000826 38 1 -0.000001561 0.000000036 -0.000000738 39 1 -0.000001528 -0.000000142 -0.000000653 40 1 0.000000149 -0.000000657 0.000000345 41 1 0.000000107 -0.000000499 0.000000265 42 1 0.000000583 -0.000000885 0.000000618 43 1 -0.000000086 -0.000001027 0.000000361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001878 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000055 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= -4.55D-12 DEPred=-1.75D-11 R= 2.60D-01 Trust test= 2.60D-01 RLast= 9.70D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00268 0.00308 0.00428 0.00813 0.01031 Eigenvalues --- 0.01224 0.01536 0.01579 0.01695 0.01833 Eigenvalues --- 0.01876 0.01977 0.02049 0.02079 0.02116 Eigenvalues --- 0.02138 0.02170 0.02181 0.02195 0.02220 Eigenvalues --- 0.02228 0.02235 0.02288 0.02356 0.02448 Eigenvalues --- 0.02518 0.02571 0.02598 0.02658 0.02866 Eigenvalues --- 0.03655 0.03994 0.04478 0.05527 0.05656 Eigenvalues --- 0.05926 0.05988 0.06612 0.06732 0.07592 Eigenvalues --- 0.07793 0.08734 0.09194 0.10540 0.12677 Eigenvalues --- 0.13325 0.14750 0.15781 0.15896 0.15972 Eigenvalues --- 0.15999 0.16008 0.16023 0.16055 0.16134 Eigenvalues --- 0.16921 0.17851 0.20111 0.20946 0.21638 Eigenvalues --- 0.22027 0.22550 0.22913 0.23337 0.24014 Eigenvalues --- 0.24160 0.24367 0.24606 0.24683 0.24997 Eigenvalues --- 0.25274 0.25905 0.26350 0.27711 0.28602 Eigenvalues --- 0.29581 0.29836 0.31049 0.32001 0.32468 Eigenvalues --- 0.33173 0.33967 0.34509 0.35055 0.35165 Eigenvalues --- 0.35349 0.35392 0.35431 0.35480 0.35547 Eigenvalues --- 0.35616 0.35753 0.35890 0.36009 0.36060 Eigenvalues --- 0.36157 0.36266 0.36754 0.41024 0.42480 Eigenvalues --- 0.42758 0.44233 0.44610 0.46058 0.46790 Eigenvalues --- 0.46922 0.48184 0.48413 0.49392 0.50116 Eigenvalues --- 0.51326 0.51824 0.52475 0.52836 0.53944 Eigenvalues --- 0.55489 0.56749 0.57246 0.59526 0.60788 Eigenvalues --- 0.65020 0.67703 1.42866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-4.13797106D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67764008D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001910 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R4 2.55793 -0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 0.00000 0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49690 0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 -0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 -0.00000 0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96315 -0.00000 0.00000 -0.00000 -0.00000 2.96314 R22 2.77290 0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 -0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 -0.00000 0.00000 -0.00000 -0.00000 2.77552 R25 2.98651 0.00000 0.00000 0.00000 0.00000 2.98651 R26 2.54025 -0.00000 0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 -0.00000 0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 -0.00000 0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 -0.00000 0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 -0.00000 0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 0.00000 0.00000 2.70926 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 -0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79617 0.00000 0.00000 -0.00000 -0.00000 1.79617 A5 1.90787 0.00000 0.00000 0.00000 0.00000 1.90787 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 -0.00000 0.00000 0.00000 0.00000 1.99788 A10 2.15941 -0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 -0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 -0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93104 -0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88966 0.00000 0.00000 0.00000 0.00000 1.88966 A17 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A18 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A19 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A20 1.90505 -0.00000 0.00000 -0.00000 -0.00000 1.90505 A21 1.97114 0.00000 0.00000 0.00000 0.00000 1.97115 A22 2.00502 0.00000 0.00000 0.00000 0.00000 2.00502 A23 2.00656 0.00000 0.00000 0.00000 0.00000 2.00656 A24 2.12703 -0.00000 0.00000 -0.00000 -0.00000 2.12703 A25 2.10828 -0.00000 0.00000 -0.00000 -0.00000 2.10828 A26 2.03169 0.00000 0.00000 0.00000 0.00000 2.03169 A27 2.15129 -0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94695 -0.00000 0.00000 -0.00000 -0.00000 1.94695 A29 2.08076 -0.00000 0.00000 -0.00000 -0.00000 2.08076 A30 2.10293 -0.00000 0.00000 0.00000 0.00000 2.10293 A31 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A32 2.08294 0.00000 0.00000 -0.00000 -0.00000 2.08294 A33 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10749 -0.00000 0.00000 -0.00000 -0.00000 2.10749 A35 2.07241 0.00000 0.00000 0.00000 0.00000 2.07241 A36 2.08697 0.00000 0.00000 -0.00000 -0.00000 2.08697 A37 2.03479 0.00000 0.00000 -0.00000 -0.00000 2.03479 A38 2.06153 0.00000 0.00000 0.00000 0.00000 2.06154 A39 2.17201 -0.00000 0.00000 -0.00000 -0.00000 2.17201 A40 2.12803 -0.00000 0.00000 0.00000 0.00000 2.12803 A41 2.05346 -0.00000 0.00000 0.00000 0.00000 2.05346 A42 2.11350 -0.00000 0.00000 0.00000 0.00000 2.11350 A43 2.10873 0.00000 0.00000 -0.00000 -0.00000 2.10873 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0.00000 2.10157 A63 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 0.00000 0.00000 -0.00000 -0.00000 2.09876 A66 2.09413 -0.00000 0.00000 0.00000 0.00000 2.09413 A67 2.09400 -0.00000 0.00000 -0.00000 -0.00000 2.09400 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09528 0.00000 0.00000 -0.00000 -0.00000 2.09528 A70 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A71 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A72 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 0.00000 0.00000 0.00000 2.07645 A75 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A76 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A77 3.14184 -0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00920 -0.00000 0.00000 -0.00000 -0.00000 0.00920 D2 3.12517 -0.00000 0.00000 -0.00000 -0.00000 3.12517 D3 -0.00783 0.00000 0.00000 0.00000 0.00000 -0.00783 D4 3.14005 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-0.00000 -2.56368 D41 2.45032 0.00000 0.00000 0.00001 0.00001 2.45032 D42 -0.07523 0.00000 0.00000 0.00000 0.00000 -0.07523 D43 0.10053 -0.00000 0.00000 -0.00000 -0.00000 0.10053 D44 2.67384 0.00000 0.00000 0.00000 0.00000 2.67384 D45 -2.36174 -0.00000 0.00000 -0.00000 -0.00000 -2.36174 D46 0.21157 -0.00000 0.00000 0.00000 0.00000 0.21157 D47 -2.85262 -0.00000 0.00000 -0.00001 -0.00001 -2.85263 D48 0.30341 -0.00000 0.00000 -0.00001 -0.00001 0.30341 D49 -0.25728 -0.00000 0.00000 -0.00000 -0.00000 -0.25728 D50 2.89876 0.00000 0.00000 -0.00000 -0.00000 2.89876 D51 2.32186 -0.00000 0.00000 -0.00001 -0.00001 2.32185 D52 -0.80529 -0.00000 0.00000 -0.00000 -0.00000 -0.80530 D53 0.03045 0.00000 0.00000 0.00000 0.00000 0.03046 D54 3.04216 0.00000 0.00000 0.00001 0.00001 3.04216 D55 -2.52106 -0.00000 0.00000 0.00000 0.00000 -2.52106 D56 0.49064 0.00000 0.00000 0.00000 0.00000 0.49064 D57 1.19108 0.00000 0.00000 0.00001 0.00001 1.19109 D58 -2.08040 0.00000 0.00000 0.00001 0.00001 -2.08039 D59 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0.00000 0.00015 D96 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14123 D100 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D103 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D104 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 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 0.000100 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.537674D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733261 5.276111 7.319210 2 9 0 -1.124132 7.878268 3.771825 3 9 0 3.834233 9.718506 3.961283 4 8 0 3.139177 5.677385 4.877621 5 1 0 3.376290 5.429702 3.957924 6 7 0 5.318365 7.406729 0.969488 7 7 0 4.494915 6.002092 2.518939 8 7 0 4.996977 7.113149 3.110073 9 7 0 2.017023 7.547526 8.471827 10 7 0 -0.448336 9.374279 15.437619 11 6 0 4.707979 6.228373 1.237035 12 6 0 5.478138 7.936531 2.169334 13 6 0 4.934103 7.260030 4.554921 14 6 0 3.530499 6.987242 5.059299 15 6 0 2.380844 8.044485 4.920572 16 6 0 1.044650 7.520207 4.566574 17 6 0 0.090935 8.347727 4.105461 18 6 0 0.283521 9.778249 4.193651 19 6 0 1.558980 10.217528 4.182528 20 6 0 2.589614 9.395834 4.384407 21 6 0 3.039704 7.615083 6.291399 22 6 0 2.290620 6.927851 7.363304 23 6 0 1.090228 5.482059 8.895665 24 6 0 1.333299 6.743645 9.357391 25 6 0 0.942630 7.293548 10.668641 26 6 0 0.246475 6.522505 11.606346 27 6 0 -0.113399 7.052214 12.832492 28 6 0 0.221008 8.374227 13.142794 29 6 0 0.916174 9.154761 12.215209 30 6 0 1.270920 8.614292 10.991171 31 6 0 -0.149432 8.927601 14.412437 32 1 0 4.413031 5.519292 0.476849 33 1 0 5.925042 8.892377 2.399108 34 1 0 0.837730 6.466641 4.694959 35 1 0 -0.579342 10.398487 4.430189 36 1 0 3.646777 8.420249 6.691233 37 1 0 0.580721 4.667188 9.387378 38 1 0 -0.020539 5.496299 11.382952 39 1 0 -0.652488 6.446810 13.551734 40 1 0 1.175180 10.179297 12.455984 41 1 0 1.809335 9.212521 10.267242 42 1 0 5.278838 8.256607 4.810859 43 1 0 5.595453 6.522490 5.016075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245937 0.000000 3 F 5.951859 5.292236 0.000000 4 O 2.845870 4.923665 4.201600 0.000000 5 H 3.744513 5.126783 4.313185 0.981536 0.000000 6 N 7.596807 7.041392 4.061748 4.797186 4.075664 7 N 5.585372 6.055035 4.040865 2.739862 1.910401 8 N 5.634127 6.204135 2.977317 2.938889 2.485854 9 N 2.562883 5.662708 5.325450 4.204161 5.167988 10 N 9.352161 11.780727 12.254191 11.749504 12.726777 11 C 6.837295 6.569690 4.512869 4.002324 3.132811 12 C 6.900954 6.794214 3.014787 4.231939 3.728406 13 C 4.671469 6.139843 2.757939 2.414676 2.476548 14 C 3.356372 4.910917 2.959341 1.379081 1.913828 15 C 3.719775 3.692168 2.415558 2.485976 2.958833 16 C 3.617617 2.337403 3.602870 2.807096 3.190174 17 C 4.739224 1.344653 3.988998 4.125378 4.396612 18 C 5.669225 2.401948 3.558809 5.043776 5.341409 19 C 5.855488 3.583281 2.339818 4.857270 5.126045 20 C 5.130158 4.058346 1.353599 3.791061 4.065827 21 C 2.869491 4.873915 3.238072 2.400695 3.214699 22 C 1.743800 5.046043 4.663073 2.909009 3.875532 23 C 1.714968 6.074450 7.058695 4.514534 5.441517 24 C 2.543188 6.206842 6.649996 4.946356 5.920684 25 C 3.989215 7.223537 7.696132 6.400993 7.377693 26 C 4.705695 8.068233 9.029586 7.372767 8.335965 27 C 6.079554 9.154215 10.069324 8.703412 9.673078 28 C 6.767523 9.480003 9.958044 9.170701 10.148294 29 C 6.299394 8.779694 8.772695 8.418674 9.386746 30 C 4.984025 7.641790 7.563675 7.035005 8.002547 31 C 8.197059 10.736562 11.212570 10.596771 11.574232 32 H 7.352428 6.861618 5.487230 4.584157 3.633282 33 H 7.406471 7.252835 2.737583 4.923438 4.573419 34 H 3.017620 2.587232 4.482404 2.439867 2.839498 35 H 6.319280 2.661154 4.490200 6.026308 6.368586 36 H 3.733832 5.619454 3.028735 3.327183 4.060482 37 H 2.444679 6.689693 8.095904 5.282433 6.154316 38 H 4.431512 8.051146 9.368429 7.234357 8.165410 39 H 6.775448 9.895360 11.082031 9.497840 10.454987 40 H 7.123141 9.273413 8.913071 9.030840 9.981010 41 H 4.918537 7.250924 6.642390 6.581313 7.521473 42 H 5.267475 6.497750 2.223918 3.351864 3.512631 43 H 4.666307 6.967002 3.798553 2.601281 2.690456 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197790 6.630625 6.149570 0.000000 10 N 15.698819 14.237264 13.665012 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830940 15.431815 12 C 1.321305 2.197955 1.339576 7.200838 14.602658 13 C 3.608948 2.433211 1.453655 4.892255 12.323710 14 C 4.483189 2.890337 2.442518 3.774900 11.368316 15 C 4.964557 3.795853 3.315033 3.604268 10.971823 16 C 5.587176 4.289733 4.231782 4.024581 11.128622 17 C 6.168130 5.235847 5.155990 4.838934 11.391331 18 C 6.431873 5.899140 5.522098 5.126787 11.275001 19 C 5.688338 5.399735 4.754697 5.073144 11.463745 20 C 4.802530 4.315973 3.553868 4.522290 11.463119 21 C 5.792965 4.353256 3.768779 2.409295 9.945579 22 C 7.090659 5.402205 5.044668 1.299105 8.870257 23 C 9.187262 7.247411 7.169116 2.303202 7.766191 24 C 9.310067 7.570346 7.251762 1.377653 6.860294 25 C 10.641120 8.983553 8.579174 2.458622 5.385850 26 C 11.817304 10.044951 9.752065 3.743089 4.826389 27 C 13.052227 11.344986 10.983856 4.878467 3.505832 28 C 13.232856 11.694426 11.182830 5.072183 2.591206 29 C 12.202506 10.805756 10.184529 4.219951 3.506280 30 C 10.875392 9.433793 8.845826 2.835799 4.827455 31 C 14.591872 13.099002 12.550744 6.472170 1.157525 32 H 2.150521 2.099984 3.132929 8.589194 16.196248 33 H 2.149191 3.226975 2.128950 7.345689 14.520845 34 H 5.902456 4.280873 4.497685 4.101680 11.203262 35 H 7.463914 6.980633 6.605413 5.586047 11.055753 36 H 6.046469 4.896412 4.044287 2.566760 9.704607 37 H 10.040479 8.017377 8.055470 3.346273 7.734409 38 H 11.857228 9.960716 9.809699 4.102906 5.626906 39 H 13.960138 12.182615 11.890700 5.843229 3.488312 40 H 12.521689 11.278942 10.552414 4.848549 3.489127 41 H 10.100614 8.806554 8.111319 2.457409 5.644116 42 H 3.934462 3.309119 2.068723 4.954282 12.123438 43 H 4.151327 2.778072 2.083241 5.079182 12.380173 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070877 3.611973 1.516218 0.000000 15 C 4.720409 4.144176 2.695960 1.568029 0.000000 16 C 5.116116 5.057262 3.898163 2.589647 1.478376 17 C 5.834092 5.739306 4.984113 3.819860 2.449499 18 C 6.396798 5.871442 5.300930 4.368287 2.816579 19 C 5.874137 4.961421 4.502990 3.884631 2.437680 20 C 4.942290 3.921695 3.176061 2.672463 1.468741 21 C 5.500246 4.800075 2.594257 1.467357 1.580396 22 C 6.622995 6.176977 3.871093 2.617111 2.687369 23 C 8.502924 8.397721 6.064538 4.789385 4.902355 24 C 8.808754 8.382770 6.024629 4.833283 4.740770 25 C 10.211153 9.655180 7.301408 6.185112 5.972661 26 C 11.292216 10.882416 8.499435 7.339252 7.181332 27 C 12.584873 12.072707 9.697353 8.585147 8.354900 28 C 12.902895 12.175625 9.859324 8.844171 8.507560 29 C 11.977556 11.100235 8.855155 7.920851 7.522613 30 C 10.613630 9.797186 7.528496 6.552869 6.197482 31 C 14.299352 13.510934 11.215780 10.236604 9.862945 32 H 1.080589 3.137197 4.464567 4.892094 5.500278 33 H 3.150964 1.079889 2.879939 4.054626 4.431482 34 H 5.195463 5.483863 4.174848 2.766726 2.218490 35 H 7.452640 6.918509 6.345356 5.378026 3.813725 36 H 5.973169 4.902595 2.750844 2.174911 2.208851 37 H 9.268206 9.315227 7.001957 5.728534 5.882086 38 H 11.217595 11.003678 8.618656 7.404145 7.349983 39 H 13.432577 13.013950 10.621392 9.482136 9.287122 40 H 12.407872 11.373681 9.223796 8.393312 7.924234 41 H 9.942430 8.981335 6.797573 5.919201 5.502528 42 H 4.148715 2.668300 1.085132 2.174787 2.907817 43 H 3.892975 3.180756 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378497 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743038 4.083672 3.662321 2.647692 22 C 3.118497 4.179498 4.711679 4.634070 3.879970 23 C 4.785097 5.670688 6.420044 6.697615 6.157698 24 C 4.861923 5.630214 6.080713 6.236826 5.774340 25 C 6.107128 6.701643 6.966611 7.141373 6.828160 26 C 7.154780 7.721328 8.096252 8.395768 8.118049 27 C 8.359755 8.825032 9.067436 9.361514 9.174366 28 C 8.657904 9.038308 9.058828 9.245231 9.130352 29 C 7.822397 8.191480 8.070588 8.128138 8.011241 30 C 6.521017 6.991167 6.966781 7.000782 6.782263 31 C 10.017365 10.326072 10.263266 10.451488 10.405911 32 H 5.663524 6.312479 7.000442 6.629561 5.798400 33 H 5.513527 6.102875 5.985976 4.898888 3.914072 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181819 1.088659 2.160209 3.324107 36 H 3.477832 4.397214 4.403813 3.725950 2.718604 37 H 5.620952 6.456385 7.292878 7.671617 7.171155 38 H 7.189843 7.816965 8.373386 8.753912 8.426084 39 H 9.206822 9.664276 9.977391 10.338806 10.161095 40 H 8.326499 8.617509 8.319979 8.282441 8.231937 41 H 5.995522 6.455099 6.287819 6.172232 5.937187 42 H 4.304684 5.236433 5.258282 4.251746 2.951546 43 H 4.680524 5.870301 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615456 2.219634 1.365238 0.000000 25 C 4.864294 3.588323 2.539039 1.474582 0.000000 26 C 6.102828 4.727181 3.023613 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269106 2.794645 29 C 6.478542 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331458 7.342474 9.050904 9.478808 10.911659 33 H 5.010647 6.458454 8.786976 8.609230 9.786003 34 H 2.952326 3.073055 4.321931 4.696870 6.031555 35 H 4.930409 5.374491 6.848299 6.425992 7.132694 36 H 1.084756 2.125581 4.475313 3.907887 4.939802 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852665 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629253 3.402385 41 H 4.457907 3.726152 4.039144 2.673909 2.143539 42 H 2.759941 4.148495 6.475199 6.207035 7.351448 43 H 3.058115 4.073786 6.035791 6.087848 7.361712 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384276 0.000000 31 C 3.716904 2.452468 1.433680 2.452534 3.717610 32 H 11.926119 13.247654 13.643676 12.776296 11.401879 33 H 11.074098 12.194445 12.175027 11.023314 9.775568 34 H 6.936856 8.213830 8.682463 7.986633 6.666509 35 H 8.197709 9.056122 8.980405 8.024335 7.046509 36 H 6.270711 7.329769 7.304838 6.205644 4.916484 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631942 9.740297 9.747647 8.640828 7.374795 43 H 8.487829 9.693709 9.917518 8.980648 7.666747 31 32 33 34 35 31 C 0.000000 32 H 15.054343 0.000000 33 H 13.461817 4.166409 0.000000 34 H 10.072745 5.610053 6.085710 0.000000 35 H 10.099187 8.022420 6.978586 4.187793 0.000000 36 H 8.618909 6.900816 4.882185 3.961368 5.185154 37 H 6.628382 9.737053 9.759606 5.032184 7.665979 38 H 4.579107 11.772856 11.295695 6.812300 8.525527 39 H 2.673611 14.052487 13.176713 8.981292 9.941010 40 H 2.673770 13.255150 11.196343 8.609948 8.218258 41 H 4.593538 10.782901 8.885328 6.287624 6.417435 42 H 11.050187 5.198669 2.576495 4.789661 6.249066 43 H 11.272971 4.796780 3.545914 4.768875 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634072 2.243046 0.000000 39 H 8.333344 4.693583 2.450805 0.000000 40 H 6.514246 6.336645 4.950920 4.297965 0.000000 41 H 4.097771 4.789958 4.289936 4.949507 2.475359 42 H 2.495237 7.476680 8.882291 10.717224 8.887332 43 H 3.194524 6.906372 8.551582 10.578279 9.394856 41 42 43 41 H 0.000000 42 H 6.536309 0.000000 43 H 7.010401 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202185 0.0637651 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4147455287 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000006 -0.000002 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 922. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2867 931. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2774 120. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001027 0.000000138 -0.000000509 2 9 0.000000599 0.000001916 -0.000000502 3 9 0.000001480 -0.000000044 0.000000608 4 8 -0.000000387 0.000000008 -0.000000281 5 1 -0.000000397 0.000000110 -0.000000132 6 7 0.000001015 -0.000000130 0.000000649 7 7 -0.000000197 -0.000000133 -0.000000009 8 7 0.000000475 -0.000000375 0.000000350 9 7 -0.000000129 -0.000000318 -0.000000089 10 7 -0.000000595 -0.000000628 -0.000000189 11 6 0.000000340 0.000000043 0.000000132 12 6 0.000001038 -0.000000389 0.000000412 13 6 0.000000235 -0.000000613 0.000000415 14 6 -0.000000082 -0.000000296 0.000000199 15 6 0.000000456 0.000000319 0.000000131 16 6 0.000000402 0.000000921 -0.000000193 17 6 0.000000778 0.000001203 -0.000000138 18 6 0.000001364 0.000001369 0.000000061 19 6 0.000001548 0.000000804 0.000000358 20 6 0.000000907 0.000000215 0.000000571 21 6 0.000000133 -0.000000203 0.000000108 22 6 -0.000000381 -0.000000074 -0.000000135 23 6 -0.000001191 0.000000041 -0.000000613 24 6 -0.000000744 -0.000000127 -0.000000287 25 6 -0.000000718 -0.000000224 -0.000000243 26 6 -0.000001159 -0.000000112 -0.000000524 27 6 -0.000001166 -0.000000231 -0.000000419 28 6 -0.000000646 -0.000000460 -0.000000265 29 6 -0.000000211 -0.000000470 0.000000101 30 6 -0.000000273 -0.000000452 0.000000040 31 6 -0.000000747 -0.000000410 0.000000110 32 1 0.000000155 0.000000333 -0.000000027 33 1 0.000001261 -0.000000732 0.000000877 34 1 -0.000000100 0.000000990 -0.000000433 35 1 0.000001493 0.000001570 0.000000079 36 1 0.000000374 -0.000000578 0.000000426 37 1 -0.000001591 0.000000164 -0.000000800 38 1 -0.000001548 0.000000008 -0.000000745 39 1 -0.000001501 -0.000000122 -0.000000647 40 1 0.000000129 -0.000000663 0.000000350 41 1 0.000000099 -0.000000487 0.000000228 42 1 0.000000630 -0.000000825 0.000000644 43 1 -0.000000121 -0.000001056 0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001916 RMS 0.000000658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000073 Search for a local minimum. Step number 230 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= 2.96D-11 DEPred=-1.54D-11 R=-1.92D+00 Trust test=-1.92D+00 RLast= 8.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00268 0.00308 0.00428 0.00813 0.01031 Eigenvalues --- 0.01224 0.01536 0.01579 0.01695 0.01833 Eigenvalues --- 0.01876 0.01977 0.02049 0.02079 0.02116 Eigenvalues --- 0.02138 0.02170 0.02181 0.02195 0.02220 Eigenvalues --- 0.02228 0.02235 0.02288 0.02356 0.02448 Eigenvalues --- 0.02518 0.02571 0.02598 0.02658 0.02866 Eigenvalues --- 0.03655 0.03994 0.04478 0.05527 0.05656 Eigenvalues --- 0.05926 0.05988 0.06612 0.06732 0.07592 Eigenvalues --- 0.07793 0.08734 0.09194 0.10540 0.12677 Eigenvalues --- 0.13325 0.14750 0.15781 0.15896 0.15972 Eigenvalues --- 0.15999 0.16008 0.16023 0.16055 0.16134 Eigenvalues --- 0.16921 0.17851 0.20111 0.20946 0.21638 Eigenvalues --- 0.22027 0.22550 0.22913 0.23337 0.24014 Eigenvalues --- 0.24160 0.24367 0.24606 0.24683 0.24997 Eigenvalues --- 0.25274 0.25905 0.26350 0.27711 0.28602 Eigenvalues --- 0.29581 0.29836 0.31049 0.32001 0.32468 Eigenvalues --- 0.33173 0.33967 0.34509 0.35055 0.35165 Eigenvalues --- 0.35349 0.35392 0.35431 0.35480 0.35547 Eigenvalues --- 0.35616 0.35753 0.35890 0.36009 0.36060 Eigenvalues --- 0.36157 0.36266 0.36754 0.41024 0.42480 Eigenvalues --- 0.42758 0.44233 0.44610 0.46058 0.46790 Eigenvalues --- 0.46922 0.48184 0.48413 0.49392 0.50116 Eigenvalues --- 0.51326 0.51824 0.52475 0.52836 0.53944 Eigenvalues --- 0.55489 0.56749 0.57246 0.59526 0.60788 Eigenvalues --- 0.65020 0.67703 1.42866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-1.08699839D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67763994D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003316 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 -0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 0.00000 0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 -0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 -0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 -0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96314 -0.00000 0.00000 0.00000 0.00000 2.96315 R22 2.77290 -0.00000 0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 -0.00000 0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 -0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98651 0.00000 0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 -0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 0.00000 0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 0.00000 0.00000 0.00000 0.00000 2.05727 R31 2.51989 0.00000 0.00000 0.00000 0.00000 2.51989 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64456 0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 -0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 0.00000 0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86979 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79617 -0.00000 0.00000 0.00000 0.00000 1.79617 A5 1.90787 0.00000 0.00000 0.00000 0.00000 1.90787 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 -0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99788 0.00000 0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 0.00000 0.00000 -0.00000 -0.00000 1.93104 A16 1.88966 -0.00000 0.00000 -0.00000 -0.00000 1.88966 A17 1.90191 -0.00000 0.00000 0.00000 0.00000 1.90191 A18 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A19 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87387 A20 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A21 1.97115 -0.00000 0.00000 -0.00000 -0.00000 1.97114 A22 2.00502 -0.00000 0.00000 -0.00000 -0.00000 2.00502 A23 2.00656 0.00000 0.00000 -0.00000 -0.00000 2.00656 A24 2.12703 0.00000 0.00000 0.00000 0.00000 2.12703 A25 2.10828 -0.00000 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2.18929 -0.00000 0.00000 -0.00000 -0.00000 2.18929 A45 2.02629 0.00000 0.00000 -0.00000 -0.00000 2.02629 A46 2.14644 0.00000 0.00000 0.00000 0.00000 2.14644 A47 1.92981 0.00000 0.00000 0.00000 0.00000 1.92981 A48 1.94080 -0.00000 0.00000 -0.00000 -0.00000 1.94080 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19489 -0.00000 0.00000 0.00000 0.00000 2.19489 A51 2.09906 0.00000 0.00000 -0.00000 -0.00000 2.09906 A52 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A53 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A54 2.24915 -0.00000 0.00000 -0.00000 -0.00000 2.24915 A55 1.99344 -0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 A57 2.21202 -0.00000 0.00000 -0.00000 -0.00000 2.21202 A58 2.12018 -0.00000 0.00000 0.00000 0.00000 2.12018 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07434 -0.00000 0.00000 -0.00000 -0.00000 2.07434 A61 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A62 2.10157 -0.00000 0.00000 -0.00000 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0.00000 -0.00001 -0.00001 2.45032 D42 -0.07523 0.00000 0.00000 -0.00000 -0.00000 -0.07523 D43 0.10053 0.00000 0.00000 0.00001 0.00001 0.10053 D44 2.67384 -0.00000 0.00000 -0.00000 -0.00000 2.67384 D45 -2.36174 0.00000 0.00000 0.00000 0.00000 -2.36174 D46 0.21157 0.00000 0.00000 -0.00000 -0.00000 0.21157 D47 -2.85263 0.00000 0.00000 0.00001 0.00001 -2.85262 D48 0.30341 -0.00000 0.00000 0.00001 0.00001 0.30341 D49 -0.25728 0.00000 0.00000 0.00000 0.00000 -0.25728 D50 2.89876 -0.00000 0.00000 0.00000 0.00000 2.89876 D51 2.32185 0.00000 0.00000 0.00001 0.00001 2.32186 D52 -0.80530 0.00000 0.00000 0.00001 0.00001 -0.80529 D53 0.03046 -0.00000 0.00000 -0.00001 -0.00001 0.03045 D54 3.04216 -0.00000 0.00000 -0.00001 -0.00001 3.04215 D55 -2.52106 0.00000 0.00000 -0.00000 -0.00000 -2.52106 D56 0.49064 -0.00000 0.00000 -0.00000 -0.00000 0.49064 D57 1.19109 -0.00000 0.00000 -0.00001 -0.00001 1.19108 D58 -2.08039 -0.00000 0.00000 -0.00001 -0.00001 -2.08040 D59 -0.21495 -0.00000 0.00000 -0.00000 -0.00000 -0.21496 D60 -2.56676 -0.00000 0.00000 -0.00000 -0.00000 -2.56676 D61 2.31334 0.00000 0.00000 0.00000 0.00000 2.31334 D62 -0.03847 -0.00000 0.00000 0.00000 0.00000 -0.03846 D63 3.13312 -0.00000 0.00000 -0.00000 -0.00000 3.13311 D64 -0.20402 -0.00000 0.00000 -0.00000 -0.00000 -0.20402 D65 -0.02306 -0.00000 0.00000 -0.00000 -0.00000 -0.02306 D66 2.92299 0.00000 0.00000 -0.00000 -0.00000 2.92299 D67 -2.84909 0.00000 0.00000 -0.00000 -0.00000 -2.84909 D68 0.46852 0.00000 0.00000 -0.00000 -0.00000 0.46851 D69 0.48412 -0.00000 0.00000 -0.00000 -0.00000 0.48412 D70 -2.48146 -0.00000 0.00000 -0.00000 -0.00000 -2.48146 D71 -0.25695 0.00000 0.00000 0.00000 0.00000 -0.25695 D72 2.69625 0.00000 0.00000 0.00000 0.00000 2.69625 D73 2.76717 -0.00000 0.00000 -0.00000 -0.00000 2.76717 D74 -0.24004 -0.00000 0.00000 0.00000 0.00000 -0.24004 D75 -0.09101 0.00000 0.00000 -0.00003 -0.00003 -0.09103 D76 3.02348 -0.00000 0.00000 -0.00003 -0.00003 3.02345 D77 1.24801 -0.00000 0.00000 -0.00003 -0.00003 1.24798 D78 -1.92070 -0.00000 0.00000 -0.00003 -0.00003 -1.92072 D79 -2.68763 0.00000 0.00000 -0.00002 -0.00002 -2.68765 D80 0.42686 -0.00000 0.00000 -0.00002 -0.00002 0.42683 D81 0.00533 -0.00000 0.00000 0.00000 0.00000 0.00533 D82 -3.13557 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D84 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D85 3.14100 0.00000 0.00000 0.00003 0.00003 3.14103 D86 -0.00061 0.00000 0.00000 0.00003 0.00003 -0.00057 D87 -0.00131 0.00000 0.00000 0.00004 0.00004 -0.00128 D88 3.14027 0.00000 0.00000 0.00004 0.00004 3.14030 D89 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D90 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00023 D91 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D92 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14135 D93 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D94 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D95 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D96 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D98 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D100 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D101 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D103 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D104 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D105 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 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 0.000162 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.123851D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733211 5.276127 7.319198 2 9 0 -1.124123 7.878248 3.771763 3 9 0 3.834234 9.718501 3.961288 4 8 0 3.139172 5.677384 4.877631 5 1 0 3.376272 5.429708 3.957928 6 7 0 5.318410 7.406735 0.969509 7 7 0 4.494881 6.002122 2.518939 8 7 0 4.996979 7.113155 3.110087 9 7 0 2.017014 7.547528 8.471831 10 7 0 -0.448292 9.374269 15.437646 11 6 0 4.707972 6.228402 1.237040 12 6 0 5.478188 7.936523 2.169360 13 6 0 4.934098 7.260029 4.554936 14 6 0 3.530491 6.987242 5.059305 15 6 0 2.380834 8.044482 4.920564 16 6 0 1.044647 7.520199 4.566550 17 6 0 0.090937 8.347713 4.105415 18 6 0 0.283518 9.778236 4.193595 19 6 0 1.558976 10.217518 4.182492 20 6 0 2.589608 9.395828 4.384393 21 6 0 3.039683 7.615088 6.291398 22 6 0 2.290595 6.927858 7.363302 23 6 0 1.090189 5.482072 8.895658 24 6 0 1.333283 6.743650 9.357392 25 6 0 0.942629 7.293549 10.668649 26 6 0 0.246503 6.522497 11.606368 27 6 0 -0.113360 7.052202 12.832519 28 6 0 0.221031 8.374222 13.142812 29 6 0 0.916169 9.154764 12.215214 30 6 0 1.270903 8.614299 10.991171 31 6 0 -0.149397 8.927592 14.412459 32 1 0 4.413005 5.519338 0.476845 33 1 0 5.925128 8.892349 2.399147 34 1 0 0.837726 6.466633 4.694941 35 1 0 -0.579352 10.398472 4.430113 36 1 0 3.646751 8.420256 6.691234 37 1 0 0.580669 4.667207 9.387366 38 1 0 -0.020495 5.496285 11.382982 39 1 0 -0.652426 6.446791 13.551771 40 1 0 1.175163 10.179305 12.455983 41 1 0 1.809297 9.212535 10.267232 42 1 0 5.278835 8.256603 4.810881 43 1 0 5.595442 6.522483 5.016091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245921 0.000000 3 F 5.951852 5.292236 0.000000 4 O 2.845871 4.923660 4.201598 0.000000 5 H 3.744512 5.126750 4.313176 0.981536 0.000000 6 N 7.596821 7.041391 4.061746 4.797202 4.075682 7 N 5.585371 6.054966 4.040828 2.739859 1.910401 8 N 5.634134 6.204118 2.977305 2.938893 2.485863 9 N 2.562883 5.662752 5.325449 4.204159 5.167984 10 N 9.352161 11.780817 12.254195 11.749501 12.726774 11 C 6.837300 6.569638 4.512841 4.002331 3.132821 12 C 6.900970 6.794233 3.014802 4.231954 3.728424 13 C 4.671476 6.139838 2.757935 2.414675 2.476553 14 C 3.356373 4.910915 2.959337 1.379081 1.913826 15 C 3.719765 3.692168 2.415558 2.485976 2.958819 16 C 3.617602 2.337402 3.602870 2.807094 3.190149 17 C 4.739209 1.344653 3.988998 4.125374 4.396582 18 C 5.669214 2.401948 3.558809 5.043774 5.341382 19 C 5.855479 3.583282 2.339818 4.857269 5.126024 20 C 5.130149 4.058346 1.353599 3.791060 4.065812 21 C 2.869491 4.873920 3.238066 2.400695 3.214695 22 C 1.743800 5.046057 4.663068 2.909008 3.875528 23 C 1.714968 6.074465 7.058691 4.514534 5.441516 24 C 2.543188 6.206884 6.649995 4.946355 5.920681 25 C 3.989215 7.223599 7.696133 6.400991 7.377690 26 C 4.705695 8.068315 9.029590 7.372764 8.335963 27 C 6.079554 9.154305 10.069329 8.703410 9.673075 28 C 6.767523 9.480084 9.958047 9.170698 10.148291 29 C 6.299394 8.779758 8.772696 8.418673 9.386742 30 C 4.984025 7.641844 7.563675 7.035004 8.002544 31 C 8.197059 10.736649 11.212575 10.596768 11.574228 32 H 7.352430 6.861539 5.487193 4.584162 3.633288 33 H 7.406492 7.252890 2.737635 4.923457 4.573439 34 H 3.017602 2.587231 4.482405 2.439866 2.839475 35 H 6.319271 2.661153 4.490200 6.026306 6.368559 36 H 3.733835 5.619460 3.028728 3.327183 4.060480 37 H 2.444679 6.689701 8.095899 5.282434 6.154316 38 H 4.431511 8.051235 9.368435 7.234354 8.165408 39 H 6.775448 9.895460 11.082038 9.497838 10.454984 40 H 7.123141 9.273470 8.913071 9.030839 9.981007 41 H 4.918537 7.250958 6.642386 6.581312 7.521470 42 H 5.267480 6.497753 2.223921 3.351863 3.512636 43 H 4.666319 6.966994 3.798551 2.601274 2.690461 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197796 6.630612 6.149566 0.000000 10 N 15.698822 14.237250 13.665003 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830935 15.431809 12 C 1.321305 2.197955 1.339576 7.200845 14.602660 13 C 3.608948 2.433213 1.453656 4.892249 12.323696 14 C 4.483198 2.890323 2.442518 3.774899 11.368313 15 C 4.964565 3.795817 3.315028 3.604279 10.971841 16 C 5.587184 4.289683 4.231772 4.024607 11.128664 17 C 6.168129 5.235783 5.155973 4.838973 11.391402 18 C 6.431864 5.899075 5.522079 5.126828 11.275079 19 C 5.688330 5.399676 4.754680 5.073173 11.463799 20 C 4.802529 4.315927 3.553855 4.522303 11.463145 21 C 5.792971 4.353241 3.768778 2.409295 9.945578 22 C 7.090668 5.402195 5.044668 1.299105 8.870257 23 C 9.187274 7.247408 7.169119 2.303203 7.766191 24 C 9.310075 7.570337 7.251760 1.377653 6.860295 25 C 10.641127 8.983543 8.579170 2.458622 5.385850 26 C 11.817312 10.044942 9.752060 3.743090 4.826389 27 C 13.052234 11.344976 10.983850 4.878467 3.505832 28 C 13.232861 11.694414 11.182823 5.072184 2.591206 29 C 12.202508 10.805743 10.184523 4.219951 3.506280 30 C 10.875395 9.433780 8.845821 2.835799 4.827455 31 C 14.591875 13.098989 12.550736 6.472170 1.157525 32 H 2.150522 2.099984 3.132928 8.589186 16.196241 33 H 2.149191 3.226975 2.128950 7.345705 14.520852 34 H 5.902471 4.280834 4.497681 4.101701 11.203298 35 H 7.463904 6.980567 6.605395 5.586098 11.055856 36 H 6.046470 4.896401 4.044285 2.566753 9.704599 37 H 10.040494 8.017377 8.055475 3.346273 7.734409 38 H 11.857240 9.960709 9.809694 4.102906 5.626906 39 H 13.960147 12.182606 11.890693 5.843229 3.488312 40 H 12.521690 11.278928 10.552408 4.848550 3.489126 41 H 10.100615 8.806540 8.111315 2.457409 5.644116 42 H 3.934461 3.309119 2.068723 4.954272 12.123419 43 H 4.151321 2.778089 2.083242 5.079173 12.380154 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481928 2.538632 0.000000 14 C 4.070874 3.611986 1.516217 0.000000 15 C 4.720388 4.144198 2.695961 1.568029 0.000000 16 C 5.116086 5.057285 3.898161 2.589647 1.478376 17 C 5.834044 5.739326 4.984109 3.819858 2.449499 18 C 6.396744 5.871459 5.300927 4.368287 2.816579 19 C 5.874088 4.961437 4.502989 3.884631 2.437681 20 C 4.942256 3.921713 3.176060 2.672462 1.468741 21 C 5.500239 4.800086 2.594258 1.467357 1.580395 22 C 6.622993 6.176988 3.871093 2.617110 2.687371 23 C 8.502928 8.397734 6.064539 4.789385 4.902355 24 C 8.808753 8.382779 6.024625 4.833281 4.740778 25 C 10.211151 9.655186 7.301400 6.185110 5.972673 26 C 11.292217 10.882422 8.499423 7.339250 7.181350 27 C 12.584873 12.072712 9.697340 8.585145 8.354918 28 C 12.902891 12.175628 9.859312 8.844169 8.507576 29 C 11.977549 11.100239 8.855147 7.920850 7.522626 30 C 10.613624 9.797192 7.528490 6.552868 6.197492 31 C 14.299347 13.510936 11.215768 10.236602 9.862963 32 H 1.080589 3.137197 4.464568 4.892087 5.500246 33 H 3.150964 1.079889 2.879937 4.054647 4.431527 34 H 5.195444 5.483888 4.174847 2.766727 2.218490 35 H 7.452583 6.918525 6.345356 5.378027 3.813727 36 H 5.973161 4.902601 2.750847 2.174911 2.208851 37 H 9.268213 9.315241 7.001960 5.728535 5.882083 38 H 11.217599 11.003685 8.618642 7.404143 7.350003 39 H 13.432579 13.013954 10.621377 9.482134 9.287143 40 H 12.407863 11.373684 9.223790 8.393311 7.924245 41 H 9.942421 8.981341 6.797572 5.919200 5.502532 42 H 4.148714 2.668300 1.085132 2.174788 2.907823 43 H 3.892982 3.180744 1.092709 2.117048 3.557993 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638991 3.743042 4.083678 3.662325 2.647692 22 C 3.118505 4.179511 4.711693 4.634079 3.879972 23 C 4.785102 5.670699 6.420057 6.697622 6.157699 24 C 4.861945 5.630249 6.080750 6.236850 5.774350 25 C 6.107159 6.701693 6.966665 7.141409 6.828176 26 C 7.154822 7.721393 8.096321 8.395815 8.118072 27 C 8.359799 8.825102 9.067512 9.361566 9.174391 28 C 8.657942 9.038372 9.058899 9.245279 9.130375 29 C 7.822427 8.191531 8.070647 8.128178 8.011259 30 C 6.521043 6.991210 6.966830 7.000815 6.782277 31 C 10.017406 10.326140 10.263342 10.451540 10.405936 32 H 5.663476 6.312408 7.000364 6.629494 5.798352 33 H 5.513576 6.102931 5.986033 4.898946 3.914126 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324108 36 H 3.477834 4.397219 4.403821 3.725955 2.718603 37 H 5.620952 6.456389 7.292885 7.671620 7.171153 38 H 7.189888 7.817035 8.373459 8.753961 8.426109 39 H 9.206870 9.664354 9.977474 10.338863 10.161123 40 H 8.326525 8.617555 8.320032 8.282477 8.231953 41 H 5.995537 6.455127 6.287852 6.172254 5.937194 42 H 4.304688 5.236437 5.258289 4.251754 2.951553 43 H 4.680519 5.870296 6.284343 5.535452 4.205971 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615456 2.219634 1.365237 0.000000 25 C 4.864293 3.588324 2.539039 1.474583 0.000000 26 C 6.102828 4.727181 3.023613 2.507566 1.399438 27 C 7.283185 5.975517 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269107 2.794645 29 C 6.478542 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484442 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331446 7.342468 9.050906 9.478805 10.911654 33 H 5.010669 6.458473 8.786994 8.609246 9.786016 34 H 2.952328 3.073061 4.321934 4.696889 6.031582 35 H 4.930418 5.374510 6.848317 6.426039 7.132764 36 H 1.084756 2.125579 4.475313 3.907882 4.939796 37 H 4.931711 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869495 5.064265 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457907 3.726152 4.039144 2.673909 2.143539 42 H 2.759941 4.148493 6.475197 6.207026 7.351436 43 H 3.058121 4.073787 6.035794 6.087842 7.361701 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717609 32 H 11.926120 13.247653 13.643670 12.776286 11.401869 33 H 11.074109 12.194454 12.175036 11.023325 9.775581 34 H 6.936893 8.213868 8.682496 7.986658 6.666530 35 H 8.197796 9.056219 8.980498 8.024413 7.046574 36 H 6.270703 7.329760 7.304830 6.205638 4.916479 37 H 2.911656 4.247230 5.289109 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631925 9.740278 9.747630 8.640816 7.374784 43 H 8.487809 9.693687 9.917502 8.980639 7.666741 31 32 33 34 35 31 C 0.000000 32 H 15.054336 0.000000 33 H 13.461826 4.166409 0.000000 34 H 10.072780 5.610019 6.085756 0.000000 35 H 10.099287 8.022337 6.978644 4.187792 0.000000 36 H 8.618901 6.900804 4.882200 3.961370 5.185167 37 H 6.628382 9.737058 9.759624 5.032183 7.665991 38 H 4.579107 11.772861 11.295705 6.812342 8.525618 39 H 2.673611 14.052489 13.176721 8.981336 9.941116 40 H 2.673770 13.255137 11.196355 8.609969 8.218330 41 H 4.593538 10.782887 8.885344 6.287635 6.417480 42 H 11.050169 5.198668 2.576495 4.789665 6.249075 43 H 11.272953 4.796791 3.545892 4.768870 7.314010 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634064 2.243045 0.000000 39 H 8.333335 4.693583 2.450806 0.000000 40 H 6.514241 6.336645 4.950920 4.297964 0.000000 41 H 4.097768 4.789958 4.289936 4.949507 2.475359 42 H 2.495237 7.476680 8.882272 10.717203 8.887322 43 H 3.194534 6.906377 8.551557 10.578253 9.394850 41 42 43 41 H 0.000000 42 H 6.536303 0.000000 43 H 7.010403 1.774690 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202180 0.0637649 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4143571196 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000023 0.000013 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1913. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1770 1270. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2813. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3399 2653. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001029 -0.000000041 -0.000000517 2 9 0.000000586 0.000001901 -0.000000455 3 9 0.000001192 -0.000000138 0.000000732 4 8 -0.000000510 0.000000060 -0.000000241 5 1 -0.000000344 -0.000000007 -0.000000262 6 7 0.000000799 -0.000000075 0.000000200 7 7 0.000000329 -0.000000061 0.000000093 8 7 0.000000437 -0.000000374 0.000000433 9 7 -0.000000460 -0.000000233 -0.000000022 10 7 -0.000000575 -0.000000747 -0.000000412 11 6 0.000000316 -0.000000027 0.000000305 12 6 0.000000727 -0.000000562 0.000000789 13 6 0.000000150 -0.000000687 0.000000331 14 6 -0.000000061 -0.000000211 -0.000000020 15 6 0.000000717 0.000000416 0.000000009 16 6 0.000000213 0.000000939 -0.000000135 17 6 0.000000802 0.000001428 -0.000000230 18 6 0.000001315 0.000001217 0.000000161 19 6 0.000001521 0.000000745 0.000000418 20 6 0.000001214 0.000000361 0.000000297 21 6 0.000000227 -0.000000324 0.000000338 22 6 -0.000000286 -0.000000103 -0.000000047 23 6 -0.000001045 0.000000127 -0.000000615 24 6 -0.000000748 -0.000000075 -0.000000231 25 6 -0.000000720 -0.000000179 -0.000000241 26 6 -0.000001128 -0.000000083 -0.000000632 27 6 -0.000001167 -0.000000217 -0.000000473 28 6 -0.000000721 -0.000000496 -0.000000164 29 6 -0.000000192 -0.000000442 0.000000055 30 6 -0.000000250 -0.000000584 0.000000001 31 6 -0.000000745 -0.000000247 0.000000325 32 1 0.000000253 0.000000336 -0.000000068 33 1 0.000001234 -0.000000567 0.000000847 34 1 -0.000000079 0.000000904 -0.000000447 35 1 0.000001558 0.000001618 0.000000132 36 1 0.000000371 -0.000000536 0.000000374 37 1 -0.000001568 0.000000148 -0.000000827 38 1 -0.000001570 0.000000029 -0.000000739 39 1 -0.000001534 -0.000000142 -0.000000655 40 1 0.000000150 -0.000000657 0.000000345 41 1 0.000000119 -0.000000486 0.000000256 42 1 0.000000572 -0.000000893 0.000000618 43 1 -0.000000069 -0.000001034 0.000000370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001901 RMS 0.000000658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000380 RMS 0.000000071 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= -4.09D-12 DEPred=-4.12D-11 R= 9.92D-02 Trust test= 9.92D-02 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00268 0.00308 0.00428 0.00813 0.01031 Eigenvalues --- 0.01224 0.01536 0.01579 0.01695 0.01833 Eigenvalues --- 0.01876 0.01977 0.02049 0.02079 0.02116 Eigenvalues --- 0.02138 0.02170 0.02181 0.02195 0.02220 Eigenvalues --- 0.02228 0.02235 0.02288 0.02356 0.02448 Eigenvalues --- 0.02518 0.02571 0.02598 0.02658 0.02866 Eigenvalues --- 0.03655 0.03994 0.04478 0.05527 0.05656 Eigenvalues --- 0.05926 0.05988 0.06612 0.06732 0.07592 Eigenvalues --- 0.07793 0.08734 0.09194 0.10540 0.12677 Eigenvalues --- 0.13325 0.14750 0.15781 0.15896 0.15972 Eigenvalues --- 0.15999 0.16008 0.16023 0.16055 0.16134 Eigenvalues --- 0.16921 0.17851 0.20111 0.20946 0.21638 Eigenvalues --- 0.22027 0.22550 0.22913 0.23337 0.24014 Eigenvalues --- 0.24160 0.24367 0.24606 0.24683 0.24997 Eigenvalues --- 0.25274 0.25905 0.26350 0.27711 0.28602 Eigenvalues --- 0.29581 0.29836 0.31049 0.32001 0.32468 Eigenvalues --- 0.33173 0.33967 0.34509 0.35055 0.35165 Eigenvalues --- 0.35349 0.35392 0.35431 0.35480 0.35547 Eigenvalues --- 0.35616 0.35753 0.35890 0.36009 0.36060 Eigenvalues --- 0.36157 0.36266 0.36754 0.41024 0.42480 Eigenvalues --- 0.42758 0.44233 0.44610 0.46058 0.46790 Eigenvalues --- 0.46922 0.48184 0.48413 0.49392 0.50116 Eigenvalues --- 0.51326 0.51824 0.52475 0.52836 0.53944 Eigenvalues --- 0.55489 0.56749 0.57246 0.59526 0.60788 Eigenvalues --- 0.65020 0.67703 1.42866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-9.13326472D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67764015D-03 Quartic linear search produced a step of -0.47028. Iteration 1 RMS(Cart)= 0.00001571 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 -0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R4 2.55793 -0.00000 0.00000 -0.00000 0.00000 2.55793 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 0.00000 -0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 -0.00000 0.00000 -0.00000 0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 -0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 -0.00000 -0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 -0.00000 -0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 0.00000 2.86524 R19 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 0.00000 -0.00000 0.00000 0.00000 2.06492 R21 2.96315 -0.00000 -0.00000 -0.00000 -0.00000 2.96315 R22 2.77290 0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 -0.00000 -0.00000 0.00000 -0.00000 2.77552 R25 2.98651 0.00000 0.00000 0.00000 0.00000 2.98651 R26 2.54025 0.00000 -0.00000 0.00000 0.00000 2.54025 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 -0.00000 0.00000 -0.00000 0.00000 2.73277 R29 2.54930 -0.00000 -0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 0.00000 -0.00000 0.00000 -0.00000 2.05727 R31 2.51989 -0.00000 -0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 0.00000 2.57992 R35 2.04002 0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 -0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 -0.00000 -0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 -0.00000 -0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 0.00000 0.00000 2.70926 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 -0.00000 -0.00000 -0.00000 -0.00000 1.55365 A2 1.86979 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 -0.00000 -0.00000 -0.00000 -0.00000 1.79679 A4 1.79617 0.00000 -0.00000 0.00000 -0.00000 1.79617 A5 1.90787 -0.00000 -0.00000 -0.00000 -0.00000 1.90787 A6 2.09492 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 -0.00000 0.00000 0.00000 1.95486 A9 1.99788 0.00000 0.00000 0.00000 0.00000 1.99788 A10 2.15941 -0.00000 -0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 -0.00000 -0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 -0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93104 -0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88966 0.00000 0.00000 0.00000 0.00000 1.88966 A17 1.90191 -0.00000 -0.00000 -0.00000 -0.00000 1.90191 A18 1.96153 -0.00000 -0.00000 -0.00000 -0.00000 1.96153 A19 1.87387 0.00000 0.00000 0.00000 0.00000 1.87388 A20 1.90505 -0.00000 -0.00000 -0.00000 -0.00000 1.90505 A21 1.97114 0.00000 0.00000 0.00000 0.00000 1.97114 A22 2.00502 0.00000 0.00000 0.00000 0.00000 2.00502 A23 2.00656 -0.00000 0.00000 0.00000 0.00000 2.00656 A24 2.12703 -0.00000 -0.00000 -0.00000 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0.00000 -3.14143 D94 0.00010 -0.00000 0.00000 -0.00000 0.00000 0.00010 D95 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D96 -3.14151 0.00000 0.00000 -0.00000 0.00000 -3.14151 D97 -0.00022 -0.00000 0.00000 -0.00000 0.00000 -0.00022 D98 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14122 0.00000 0.00000 -0.00000 0.00000 3.14122 D100 -0.00025 0.00000 0.00000 -0.00000 0.00000 -0.00025 D101 0.00012 0.00000 0.00000 -0.00000 0.00000 0.00012 D102 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D103 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D104 0.00020 0.00000 0.00000 -0.00000 0.00000 0.00020 D105 0.00012 -0.00000 -0.00000 0.00000 -0.00000 0.00012 D106 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 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 0.000082 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.908271D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733234 5.276119 7.319203 2 9 0 -1.124128 7.878262 3.771794 3 9 0 3.834236 9.718503 3.961286 4 8 0 3.139173 5.677384 4.877625 5 1 0 3.376280 5.429705 3.957925 6 7 0 5.318388 7.406730 0.969499 7 7 0 4.494899 6.002106 2.518939 8 7 0 4.996978 7.113150 3.110080 9 7 0 2.017018 7.547526 8.471829 10 7 0 -0.448313 9.374273 15.437633 11 6 0 4.707977 6.228385 1.237038 12 6 0 5.478163 7.936526 2.169347 13 6 0 4.934101 7.260028 4.554929 14 6 0 3.530494 6.987242 5.059302 15 6 0 2.380840 8.044484 4.920568 16 6 0 1.044648 7.520205 4.566562 17 6 0 0.090936 8.347723 4.105438 18 6 0 0.283522 9.778246 4.193624 19 6 0 1.558981 10.217525 4.182511 20 6 0 2.589613 9.395832 4.384401 21 6 0 3.039693 7.615085 6.291399 22 6 0 2.290607 6.927854 7.363302 23 6 0 1.090206 5.482066 8.895660 24 6 0 1.333290 6.743647 9.357391 25 6 0 0.942629 7.293548 10.668645 26 6 0 0.246495 6.522498 11.606359 27 6 0 -0.113373 7.052205 12.832509 28 6 0 0.221019 8.374224 13.142803 29 6 0 0.916165 9.154764 12.215209 30 6 0 1.270905 8.614297 10.991168 31 6 0 -0.149414 8.927596 14.412448 32 1 0 4.413019 5.519313 0.476848 33 1 0 5.925084 8.892362 2.399128 34 1 0 0.837727 6.466639 4.694950 35 1 0 -0.579344 10.398483 4.430152 36 1 0 3.646765 8.420251 6.691234 37 1 0 0.580692 4.667198 9.387370 38 1 0 -0.020505 5.496287 11.382972 39 1 0 -0.652446 6.446796 13.551758 40 1 0 1.175160 10.179305 12.455978 41 1 0 1.809305 9.212532 10.267232 42 1 0 5.278837 8.256604 4.810870 43 1 0 5.595447 6.522485 5.016083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245929 0.000000 3 F 5.951856 5.292236 0.000000 4 O 2.845871 4.923663 4.201599 0.000000 5 H 3.744513 5.126768 4.313181 0.981536 0.000000 6 N 7.596813 7.041392 4.061747 4.797194 4.075672 7 N 5.585372 6.055003 4.040848 2.739860 1.910401 8 N 5.634130 6.204127 2.977312 2.938891 2.485858 9 N 2.562883 5.662730 5.325450 4.204160 5.167986 10 N 9.352161 11.780771 12.254193 11.749503 12.726776 11 C 6.837297 6.569667 4.512856 4.002327 3.132816 12 C 6.900961 6.794224 3.014794 4.231946 3.728415 13 C 4.671472 6.139841 2.757937 2.414676 2.476550 14 C 3.356373 4.910916 2.959339 1.379081 1.913827 15 C 3.719770 3.692168 2.415558 2.485976 2.958827 16 C 3.617610 2.337402 3.602870 2.807095 3.190163 17 C 4.739217 1.344653 3.988998 4.125376 4.396598 18 C 5.669220 2.401948 3.558809 5.043775 5.341397 19 C 5.855483 3.583282 2.339818 4.857269 5.126035 20 C 5.130154 4.058346 1.353599 3.791060 4.065820 21 C 2.869491 4.873918 3.238069 2.400695 3.214697 22 C 1.743800 5.046050 4.663071 2.909009 3.875530 23 C 1.714968 6.074458 7.058693 4.514534 5.441517 24 C 2.543188 6.206863 6.649996 4.946356 5.920683 25 C 3.989215 7.223568 7.696133 6.400992 7.377691 26 C 4.705695 8.068278 9.029589 7.372765 8.335964 27 C 6.079554 9.154264 10.069327 8.703411 9.673077 28 C 6.767523 9.480043 9.958046 9.170700 10.148293 29 C 6.299394 8.779721 8.772695 8.418674 9.386744 30 C 4.984025 7.641812 7.563675 7.035005 8.002546 31 C 8.197059 10.736605 11.212573 10.596770 11.574231 32 H 7.352429 6.861582 5.487213 4.584159 3.633285 33 H 7.406481 7.252861 2.737607 4.923447 4.573428 34 H 3.017611 2.587232 4.482404 2.439866 2.839488 35 H 6.319275 2.661154 4.490200 6.026307 6.368573 36 H 3.733833 5.619456 3.028732 3.327183 4.060481 37 H 2.444679 6.689696 8.095901 5.282433 6.154316 38 H 4.431511 8.051200 9.368434 7.234355 8.165409 39 H 6.775448 9.895417 11.082036 9.497839 10.454986 40 H 7.123141 9.273434 8.913070 9.030840 9.981009 41 H 4.918537 7.250932 6.642387 6.581313 7.521472 42 H 5.267477 6.497751 2.223919 3.351864 3.512633 43 H 4.666313 6.966999 3.798552 2.601278 2.690459 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197793 6.630619 6.149568 0.000000 10 N 15.698821 14.237258 13.665007 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830938 15.431812 12 C 1.321305 2.197955 1.339576 7.200841 14.602659 13 C 3.608948 2.433212 1.453655 4.892252 12.323703 14 C 4.483193 2.890331 2.442518 3.774900 11.368315 15 C 4.964561 3.795837 3.315031 3.604274 10.971832 16 C 5.587181 4.289710 4.231778 4.024594 11.128642 17 C 6.168131 5.235818 5.155982 4.838953 11.391366 18 C 6.431869 5.899110 5.522089 5.126808 11.275040 19 C 5.688335 5.399708 4.754690 5.073158 11.463772 20 C 4.802530 4.315952 3.553862 4.522296 11.463132 21 C 5.792968 4.353249 3.768778 2.409295 9.945579 22 C 7.090663 5.402200 5.044668 1.299105 8.870257 23 C 9.187268 7.247409 7.169117 2.303202 7.766191 24 C 9.310071 7.570342 7.251761 1.377653 6.860295 25 C 10.641124 8.983549 8.579172 2.458622 5.385850 26 C 11.817308 10.044946 9.752062 3.743089 4.826389 27 C 13.052230 11.344981 10.983852 4.878467 3.505832 28 C 13.232859 11.694421 11.182827 5.072184 2.591206 29 C 12.202507 10.805750 10.184527 4.219951 3.506280 30 C 10.875394 9.433787 8.845824 2.835799 4.827455 31 C 14.591874 13.098996 12.550740 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589190 16.196246 33 H 2.149191 3.226975 2.128950 7.345696 14.520849 34 H 5.902464 4.280855 4.497684 4.101690 11.203280 35 H 7.463910 6.980603 6.605405 5.586072 11.055804 36 H 6.046470 4.896407 4.044286 2.566757 9.704603 37 H 10.040486 8.017377 8.055472 3.346273 7.734409 38 H 11.857234 9.960713 9.809695 4.102906 5.626906 39 H 13.960142 12.182610 11.890696 5.843229 3.488312 40 H 12.521690 11.278936 10.552412 4.848550 3.489127 41 H 10.100615 8.806548 8.111318 2.457409 5.644116 42 H 3.934461 3.309119 2.068723 4.954277 12.123428 43 H 4.151325 2.778080 2.083242 5.079177 12.380163 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481928 2.538632 0.000000 14 C 4.070876 3.611979 1.516217 0.000000 15 C 4.720400 4.144186 2.695961 1.568029 0.000000 16 C 5.116102 5.057273 3.898162 2.589647 1.478376 17 C 5.834070 5.739316 4.984111 3.819859 2.449499 18 C 6.396773 5.871450 5.300929 4.368287 2.816579 19 C 5.874114 4.961429 4.502990 3.884631 2.437680 20 C 4.942274 3.921704 3.176061 2.672463 1.468741 21 C 5.500243 4.800080 2.594258 1.467357 1.580395 22 C 6.622994 6.176982 3.871093 2.617110 2.687370 23 C 8.502926 8.397727 6.064538 4.789385 4.902355 24 C 8.808754 8.382774 6.024627 4.833282 4.740774 25 C 10.211152 9.655183 7.301404 6.185111 5.972667 26 C 11.292216 10.882418 8.499427 7.339251 7.181343 27 C 12.584873 12.072709 9.697345 8.585146 8.354910 28 C 12.902893 12.175626 9.859318 8.844170 8.507568 29 C 11.977553 11.100237 8.855152 7.920851 7.522618 30 C 10.613627 9.797189 7.528494 6.552869 6.197486 31 C 14.299350 13.510935 11.215774 10.236603 9.862954 32 H 1.080589 3.137197 4.464568 4.892091 5.500263 33 H 3.150964 1.079889 2.879938 4.054636 4.431503 34 H 5.195455 5.483875 4.174847 2.766727 2.218490 35 H 7.452614 6.918516 6.345356 5.378027 3.813726 36 H 5.973165 4.902598 2.750845 2.174911 2.208851 37 H 9.268209 9.315234 7.001959 5.728535 5.882085 38 H 11.217597 11.003681 8.618647 7.404144 7.349996 39 H 13.432578 13.013951 10.621383 9.482135 9.287135 40 H 12.407868 11.373683 9.223795 8.393312 7.924237 41 H 9.942426 8.981339 6.797575 5.919201 5.502527 42 H 4.148714 2.668300 1.085132 2.174787 2.907819 43 H 3.892978 3.180750 1.092709 2.117049 3.557992 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638990 3.743040 4.083675 3.662323 2.647692 22 C 3.118501 4.179504 4.711686 4.634074 3.879971 23 C 4.785100 5.670693 6.420051 6.697619 6.157698 24 C 4.861934 5.630232 6.080732 6.236838 5.774345 25 C 6.107143 6.701668 6.966638 7.141391 6.828168 26 C 7.154804 7.721364 8.096290 8.395795 8.118062 27 C 8.359779 8.825070 9.067478 9.361542 9.174380 28 C 8.657923 9.038340 9.058863 9.245255 9.130363 29 C 7.822409 8.191501 8.070613 8.128155 8.011248 30 C 6.521027 6.991184 6.966800 7.000795 6.782268 31 C 10.017385 10.326106 10.263304 10.451514 10.405924 32 H 5.663502 6.312447 7.000406 6.629530 5.798378 33 H 5.513550 6.102902 5.986003 4.898915 3.914098 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477833 4.397216 4.403817 3.725953 2.718604 37 H 5.620952 6.456387 7.292882 7.671619 7.171154 38 H 7.189871 7.817007 8.373430 8.753942 8.426100 39 H 9.206850 9.664321 9.977438 10.338839 10.161112 40 H 8.326508 8.617525 8.319998 8.282454 8.231942 41 H 5.995523 6.455105 6.287826 6.172236 5.937186 42 H 4.304686 5.236435 5.258285 4.251750 2.951549 43 H 4.680522 5.870299 6.284343 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615456 2.219634 1.365237 0.000000 25 C 4.864293 3.588323 2.539039 1.474583 0.000000 26 C 6.102828 4.727181 3.023613 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269107 2.794645 29 C 6.478542 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331453 7.342471 9.050905 9.478807 10.911657 33 H 5.010657 6.458463 8.786985 8.609238 9.786009 34 H 2.952327 3.073058 4.321933 4.696880 6.031569 35 H 4.930413 5.374500 6.848308 6.426016 7.132729 36 H 1.084756 2.125580 4.475313 3.907884 4.939799 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869495 5.064265 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457907 3.726152 4.039144 2.673909 2.143539 42 H 2.759941 4.148494 6.475198 6.207030 7.351442 43 H 3.058118 4.073786 6.035792 6.087844 7.361706 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398512 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716904 2.452468 1.433681 2.452535 3.717610 32 H 11.926120 13.247654 13.643673 12.776291 11.401875 33 H 11.074102 12.194448 12.175031 11.023319 9.775574 34 H 6.936877 8.213851 8.682479 7.986643 6.666517 35 H 8.197757 9.056175 8.980451 8.024369 7.046536 36 H 6.270707 7.329764 7.304834 6.205641 4.916482 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631932 9.740286 9.747638 8.640823 7.374791 43 H 8.487817 9.693696 9.917509 8.980645 7.666745 31 32 33 34 35 31 C 0.000000 32 H 15.054340 0.000000 33 H 13.461821 4.166409 0.000000 34 H 10.072762 5.610038 6.085732 0.000000 35 H 10.099237 8.022382 6.978614 4.187793 0.000000 36 H 8.618905 6.900811 4.882192 3.961369 5.185160 37 H 6.628382 9.737055 9.759614 5.032183 7.665985 38 H 4.579107 11.772859 11.295699 6.812326 8.525581 39 H 2.673611 14.052489 13.176716 8.981317 9.941070 40 H 2.673770 13.255144 11.196349 8.609954 8.218285 41 H 4.593538 10.782895 8.885336 6.287624 6.417447 42 H 11.050178 5.198669 2.576495 4.789663 6.249070 43 H 11.272962 4.796785 3.545904 4.768873 7.314009 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634067 2.243045 0.000000 39 H 8.333339 4.693583 2.450806 0.000000 40 H 6.514244 6.336645 4.950920 4.297965 0.000000 41 H 4.097771 4.789959 4.289936 4.949507 2.475359 42 H 2.495236 7.476680 8.882279 10.717212 8.887329 43 H 3.194528 6.906375 8.551566 10.578263 9.394856 41 42 43 41 H 0.000000 42 H 6.536308 0.000000 43 H 7.010406 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202182 0.0637650 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4145092520 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000006 -0.000002 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1480. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2068 296. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1480. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2333 1819. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001047 0.000000075 -0.000000520 2 9 0.000000592 0.000001907 -0.000000493 3 9 0.000001371 -0.000000077 0.000000663 4 8 -0.000000431 0.000000032 -0.000000269 5 1 -0.000000380 0.000000057 -0.000000184 6 7 0.000000984 -0.000000128 0.000000456 7 7 -0.000000061 -0.000000041 0.000000040 8 7 0.000000469 -0.000000387 0.000000368 9 7 -0.000000224 -0.000000271 -0.000000058 10 7 -0.000000631 -0.000000596 -0.000000087 11 6 0.000000317 -0.000000001 0.000000204 12 6 0.000000929 -0.000000470 0.000000599 13 6 0.000000197 -0.000000636 0.000000366 14 6 -0.000000070 -0.000000273 0.000000119 15 6 0.000000537 0.000000366 0.000000095 16 6 0.000000321 0.000000935 -0.000000161 17 6 0.000000824 0.000001301 -0.000000165 18 6 0.000001361 0.000001306 0.000000102 19 6 0.000001508 0.000000775 0.000000373 20 6 0.000001028 0.000000261 0.000000466 21 6 0.000000170 -0.000000253 0.000000202 22 6 -0.000000357 -0.000000093 -0.000000098 23 6 -0.000001144 0.000000065 -0.000000629 24 6 -0.000000738 -0.000000119 -0.000000283 25 6 -0.000000716 -0.000000201 -0.000000255 26 6 -0.000001178 -0.000000119 -0.000000503 27 6 -0.000001110 -0.000000011 -0.000000365 28 6 -0.000000725 -0.000000398 -0.000000046 29 6 -0.000000323 -0.000000571 0.000000246 30 6 -0.000000267 -0.000000441 0.000000060 31 6 -0.000000592 -0.000000588 -0.000000365 32 1 0.000000183 0.000000337 -0.000000049 33 1 0.000001273 -0.000000676 0.000000865 34 1 -0.000000091 0.000000961 -0.000000437 35 1 0.000001523 0.000001591 0.000000080 36 1 0.000000374 -0.000000559 0.000000407 37 1 -0.000001588 0.000000155 -0.000000809 38 1 -0.000001549 -0.000000002 -0.000000754 39 1 -0.000001485 -0.000000138 -0.000000687 40 1 0.000000137 -0.000000687 0.000000311 41 1 0.000000104 -0.000000485 0.000000217 42 1 0.000000611 -0.000000853 0.000000633 43 1 -0.000000104 -0.000001047 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001907 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000056 Search for a local minimum. Step number 232 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 DE= 1.36D-12 DEPred=-2.91D-11 R=-4.69D-02 Trust test=-4.69D-02 RLast= 7.30D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00268 0.00308 0.00428 0.00813 0.01031 Eigenvalues --- 0.01224 0.01536 0.01579 0.01695 0.01833 Eigenvalues --- 0.01876 0.01977 0.02049 0.02079 0.02116 Eigenvalues --- 0.02138 0.02170 0.02181 0.02195 0.02220 Eigenvalues --- 0.02228 0.02235 0.02288 0.02356 0.02448 Eigenvalues --- 0.02518 0.02571 0.02598 0.02658 0.02866 Eigenvalues --- 0.03655 0.03994 0.04478 0.05527 0.05656 Eigenvalues --- 0.05926 0.05988 0.06612 0.06732 0.07592 Eigenvalues --- 0.07793 0.08734 0.09194 0.10540 0.12677 Eigenvalues --- 0.13325 0.14750 0.15781 0.15896 0.15972 Eigenvalues --- 0.15999 0.16008 0.16023 0.16055 0.16134 Eigenvalues --- 0.16921 0.17851 0.20111 0.20946 0.21638 Eigenvalues --- 0.22027 0.22550 0.22913 0.23337 0.24014 Eigenvalues --- 0.24160 0.24367 0.24606 0.24683 0.24997 Eigenvalues --- 0.25274 0.25905 0.26350 0.27711 0.28602 Eigenvalues --- 0.29581 0.29836 0.31049 0.32001 0.32468 Eigenvalues --- 0.33173 0.33967 0.34509 0.35055 0.35165 Eigenvalues --- 0.35349 0.35392 0.35431 0.35480 0.35547 Eigenvalues --- 0.35616 0.35753 0.35890 0.36009 0.36060 Eigenvalues --- 0.36157 0.36266 0.36754 0.41024 0.42480 Eigenvalues --- 0.42758 0.44233 0.44610 0.46058 0.46790 Eigenvalues --- 0.46922 0.48184 0.48413 0.49392 0.50116 Eigenvalues --- 0.51326 0.51824 0.52475 0.52836 0.53944 Eigenvalues --- 0.55489 0.56749 0.57246 0.59526 0.60788 Eigenvalues --- 0.65020 0.67703 1.42866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-5.68893999D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67764004D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 -0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 0.00000 0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 -0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 -0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 -0.00000 0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 -0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 -0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 -0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96315 -0.00000 0.00000 0.00000 0.00000 2.96315 R22 2.77290 -0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 -0.00000 0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 -0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98651 0.00000 0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 -0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 0.00000 0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 -0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 0.00000 0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 -0.00000 0.00000 0.00000 0.00000 2.51989 R32 2.79168 -0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64456 -0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 -0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 -0.00000 0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55365 -0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86979 A3 1.79679 -0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79617 -0.00000 0.00000 0.00000 0.00000 1.79617 A5 1.90787 0.00000 0.00000 0.00000 0.00000 1.90787 A6 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 -0.00000 0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 -0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 -0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93104 0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88966 -0.00000 0.00000 -0.00000 -0.00000 1.88966 A17 1.90191 -0.00000 0.00000 0.00000 0.00000 1.90191 A18 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A19 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87387 A20 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A21 1.97114 -0.00000 0.00000 -0.00000 -0.00000 1.97114 A22 2.00502 0.00000 0.00000 -0.00000 -0.00000 2.00502 A23 2.00656 0.00000 0.00000 -0.00000 -0.00000 2.00656 A24 2.12703 0.00000 0.00000 0.00000 0.00000 2.12703 A25 2.10828 -0.00000 0.00000 0.00000 0.00000 2.10828 A26 2.03169 -0.00000 0.00000 -0.00000 -0.00000 2.03169 A27 2.15129 0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94695 -0.00000 0.00000 0.00000 0.00000 1.94695 A29 2.08076 0.00000 0.00000 0.00000 0.00000 2.08076 A30 2.10293 0.00000 0.00000 -0.00000 -0.00000 2.10293 A31 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A32 2.08294 -0.00000 0.00000 0.00000 0.00000 2.08294 A33 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10749 -0.00000 0.00000 -0.00000 -0.00000 2.10749 A35 2.07241 0.00000 0.00000 -0.00000 -0.00000 2.07241 A36 2.08697 -0.00000 0.00000 0.00000 0.00000 2.08697 A37 2.03479 -0.00000 0.00000 0.00000 0.00000 2.03479 A38 2.06154 -0.00000 0.00000 -0.00000 -0.00000 2.06153 A39 2.17201 0.00000 0.00000 0.00000 0.00000 2.17201 A40 2.12803 -0.00000 0.00000 -0.00000 -0.00000 2.12803 A41 2.05346 0.00000 0.00000 -0.00000 -0.00000 2.05346 A42 2.11350 -0.00000 0.00000 -0.00000 -0.00000 2.11350 A43 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A44 2.18929 -0.00000 0.00000 -0.00000 -0.00000 2.18929 A45 2.02629 0.00000 0.00000 -0.00000 -0.00000 2.02629 A46 2.14644 0.00000 0.00000 0.00000 0.00000 2.14644 A47 1.92981 0.00000 0.00000 0.00000 0.00000 1.92981 A48 1.94080 -0.00000 0.00000 -0.00000 -0.00000 1.94080 A49 1.98896 0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19489 -0.00000 0.00000 0.00000 0.00000 2.19489 A51 2.09906 0.00000 0.00000 -0.00000 -0.00000 2.09906 A52 1.93382 0.00000 0.00000 -0.00000 -0.00000 1.93382 A53 2.10020 -0.00000 0.00000 0.00000 0.00000 2.10020 A54 2.24915 -0.00000 0.00000 0.00000 0.00000 2.24915 A55 1.99344 -0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 A57 2.21202 -0.00000 0.00000 -0.00000 -0.00000 2.21202 A58 2.12018 0.00000 0.00000 -0.00000 -0.00000 2.12018 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07434 -0.00000 0.00000 -0.00000 -0.00000 2.07434 A61 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A62 2.10157 -0.00000 0.00000 -0.00000 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-0.21496 D60 -2.56676 -0.00000 0.00000 -0.00000 -0.00000 -2.56676 D61 2.31334 0.00000 0.00000 0.00000 0.00000 2.31334 D62 -0.03847 -0.00000 0.00000 0.00000 0.00000 -0.03846 D63 3.13311 -0.00000 0.00000 -0.00000 -0.00000 3.13311 D64 -0.20402 -0.00000 0.00000 -0.00000 -0.00000 -0.20402 D65 -0.02306 0.00000 0.00000 -0.00000 -0.00000 -0.02306 D66 2.92299 0.00000 0.00000 -0.00000 -0.00000 2.92299 D67 -2.84909 0.00000 0.00000 -0.00000 -0.00000 -2.84909 D68 0.46852 0.00000 0.00000 -0.00000 -0.00000 0.46851 D69 0.48412 -0.00000 0.00000 -0.00000 -0.00000 0.48412 D70 -2.48146 -0.00000 0.00000 -0.00000 -0.00000 -2.48146 D71 -0.25695 0.00000 0.00000 0.00000 0.00000 -0.25695 D72 2.69625 0.00000 0.00000 0.00000 0.00000 2.69625 D73 2.76717 -0.00000 0.00000 -0.00000 -0.00000 2.76717 D74 -0.24004 -0.00000 0.00000 0.00000 0.00000 -0.24004 D75 -0.09102 0.00000 0.00000 -0.00002 -0.00002 -0.09104 D76 3.02346 -0.00000 0.00000 -0.00002 -0.00002 3.02345 D77 1.24799 0.00000 0.00000 -0.00002 -0.00002 1.24798 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0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D100 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D101 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D103 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D104 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D105 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 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 0.000022 0.000004 NO Predicted change in Energy=-1.731761D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733202 5.276129 7.319195 2 9 0 -1.124123 7.878255 3.771757 3 9 0 3.834238 9.718500 3.961289 4 8 0 3.139167 5.677384 4.877630 5 1 0 3.376268 5.429708 3.957927 6 7 0 5.318416 7.406731 0.969512 7 7 0 4.494879 6.002121 2.518941 8 7 0 4.996980 7.113152 3.110089 9 7 0 2.017012 7.547528 8.471831 10 7 0 -0.448286 9.374265 15.437649 11 6 0 4.707974 6.228400 1.237042 12 6 0 5.478193 7.936518 2.169363 13 6 0 4.934097 7.260026 4.554938 14 6 0 3.530488 6.987242 5.059305 15 6 0 2.380834 8.044484 4.920563 16 6 0 1.044646 7.520203 4.566548 17 6 0 0.090938 8.347719 4.105411 18 6 0 0.283522 9.778241 4.193591 19 6 0 1.558981 10.217521 4.182489 20 6 0 2.589611 9.395830 4.384392 21 6 0 3.039680 7.615088 6.291398 22 6 0 2.290591 6.927859 7.363301 23 6 0 1.090181 5.482074 8.895655 24 6 0 1.333280 6.743651 9.357392 25 6 0 0.942628 7.293548 10.668650 26 6 0 0.246518 6.522490 11.606375 27 6 0 -0.113343 7.052195 12.832527 28 6 0 0.221033 8.374220 13.142814 29 6 0 0.916156 9.154768 12.215209 30 6 0 1.270888 8.614304 10.991165 31 6 0 -0.149393 8.927589 14.412462 32 1 0 4.413006 5.519336 0.476847 33 1 0 5.925136 8.892343 2.399151 34 1 0 0.837723 6.466638 4.694938 35 1 0 -0.579347 10.398480 4.430107 36 1 0 3.646749 8.420256 6.691234 37 1 0 0.580659 4.667210 9.387362 38 1 0 -0.020467 5.496274 11.382995 39 1 0 -0.652396 6.446779 13.551785 40 1 0 1.175138 10.179313 12.455973 41 1 0 1.809270 9.212544 10.267221 42 1 0 5.278835 8.256600 4.810883 43 1 0 5.595439 6.522480 5.016094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245920 0.000000 3 F 5.951851 5.292236 0.000000 4 O 2.845871 4.923660 4.201597 0.000000 5 H 3.744512 5.126749 4.313175 0.981536 0.000000 6 N 7.596821 7.041393 4.061747 4.797202 4.075682 7 N 5.585370 6.054966 4.040827 2.739858 1.910401 8 N 5.634133 6.204118 2.977305 2.938893 2.485864 9 N 2.562883 5.662755 5.325450 4.204159 5.167984 10 N 9.352161 11.780825 12.254198 11.749500 12.726773 11 C 6.837300 6.569639 4.512841 4.002331 3.132821 12 C 6.900970 6.794236 3.014804 4.231954 3.728425 13 C 4.671476 6.139838 2.757934 2.414676 2.476554 14 C 3.356373 4.910915 2.959336 1.379081 1.913826 15 C 3.719765 3.692168 2.415558 2.485976 2.958819 16 C 3.617602 2.337402 3.602870 2.807094 3.190149 17 C 4.739209 1.344653 3.988998 4.125374 4.396582 18 C 5.669214 2.401948 3.558809 5.043774 5.341381 19 C 5.855478 3.583282 2.339818 4.857268 5.126023 20 C 5.130149 4.058346 1.353598 3.791059 4.065811 21 C 2.869491 4.873920 3.238066 2.400695 3.214695 22 C 1.743800 5.046058 4.663068 2.909008 3.875528 23 C 1.714968 6.074468 7.058691 4.514534 5.441515 24 C 2.543188 6.206888 6.649996 4.946354 5.920681 25 C 3.989215 7.223605 7.696135 6.400991 7.377689 26 C 4.705695 8.068333 9.029593 7.372763 8.335962 27 C 6.079554 9.154322 10.069332 8.703409 9.673075 28 C 6.767523 9.480091 9.958049 9.170698 10.148291 29 C 6.299394 8.779755 8.772697 8.418673 9.386742 30 C 4.984025 7.641838 7.563675 7.035004 8.002544 31 C 8.197058 10.736656 11.212577 10.596768 11.574228 32 H 7.352430 6.861540 5.487192 4.584162 3.633288 33 H 7.406493 7.252894 2.737638 4.923458 4.573440 34 H 3.017601 2.587231 4.482405 2.439866 2.839475 35 H 6.319271 2.661153 4.490200 6.026306 6.368558 36 H 3.733835 5.619460 3.028728 3.327183 4.060480 37 H 2.444679 6.689702 8.095899 5.282433 6.154315 38 H 4.431511 8.051262 9.368440 7.234353 8.165407 39 H 6.775447 9.895484 11.082043 9.497836 10.454983 40 H 7.123141 9.273460 8.913070 9.030839 9.981007 41 H 4.918537 7.250942 6.642384 6.581313 7.521470 42 H 5.267480 6.497753 2.223920 3.351863 3.512636 43 H 4.666319 6.966994 3.798550 2.601275 2.690462 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197797 6.630611 6.149566 0.000000 10 N 15.698823 14.237249 13.665002 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830935 15.431809 12 C 1.321305 2.197955 1.339576 7.200846 14.602660 13 C 3.608948 2.433213 1.453656 4.892248 12.323695 14 C 4.483198 2.890323 2.442518 3.774899 11.368313 15 C 4.964567 3.795816 3.315028 3.604280 10.971843 16 C 5.587187 4.289683 4.231773 4.024609 11.128667 17 C 6.168132 5.235782 5.155974 4.838976 11.391408 18 C 6.431867 5.899074 5.522080 5.126832 11.275087 19 C 5.688332 5.399675 4.754680 5.073175 11.463805 20 C 4.802531 4.315926 3.553856 4.522305 11.463148 21 C 5.792972 4.353240 3.768778 2.409295 9.945578 22 C 7.090668 5.402194 5.044668 1.299105 8.870257 23 C 9.187275 7.247407 7.169118 2.303203 7.766191 24 C 9.310076 7.570336 7.251759 1.377653 6.860294 25 C 10.641128 8.983542 8.579169 2.458622 5.385850 26 C 11.817313 10.044940 9.752058 3.743090 4.826389 27 C 13.052235 11.344974 10.983848 4.878467 3.505832 28 C 13.232862 11.694413 11.182823 5.072184 2.591206 29 C 12.202510 10.805743 10.184524 4.219951 3.506280 30 C 10.875397 9.433780 8.845822 2.835799 4.827455 31 C 14.591876 13.098988 12.550735 6.472170 1.157526 32 H 2.150522 2.099984 3.132928 8.589186 16.196242 33 H 2.149191 3.226975 2.128950 7.345706 14.520853 34 H 5.902473 4.280834 4.497682 4.101702 11.203301 35 H 7.463906 6.980566 6.605395 5.586102 11.055866 36 H 6.046471 4.896400 4.044285 2.566753 9.704598 37 H 10.040494 8.017376 8.055475 3.346273 7.734408 38 H 11.857240 9.960707 9.809690 4.102906 5.626906 39 H 13.960147 12.182603 11.890690 5.843229 3.488311 40 H 12.521691 11.278928 10.552410 4.848550 3.489126 41 H 10.100617 8.806541 8.111317 2.457410 5.644116 42 H 3.934461 3.309118 2.068723 4.954272 12.123417 43 H 4.151321 2.778089 2.083243 5.079171 12.380150 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481928 2.538632 0.000000 14 C 4.070874 3.611986 1.516217 0.000000 15 C 4.720389 4.144200 2.695962 1.568029 0.000000 16 C 5.116086 5.057287 3.898161 2.589647 1.478376 17 C 5.834045 5.739328 4.984109 3.819858 2.449499 18 C 6.396744 5.871461 5.300927 4.368287 2.816580 19 C 5.874088 4.961439 4.502989 3.884630 2.437680 20 C 4.942256 3.921715 3.176060 2.672462 1.468741 21 C 5.500239 4.800087 2.594258 1.467357 1.580395 22 C 6.622993 6.176988 3.871093 2.617110 2.687371 23 C 8.502928 8.397735 6.064538 4.789385 4.902355 24 C 8.808753 8.382780 6.024623 4.833281 4.740779 25 C 10.211151 9.655187 7.301398 6.185110 5.972675 26 C 11.292217 10.882421 8.499419 7.339249 7.181355 27 C 12.584873 12.072712 9.697336 8.585144 8.354923 28 C 12.902891 12.175629 9.859311 8.844168 8.507578 29 C 11.977549 11.100241 8.855148 7.920850 7.522625 30 C 10.613624 9.797193 7.528491 6.552868 6.197491 31 C 14.299347 13.510937 11.215766 10.236601 9.862965 32 H 1.080589 3.137197 4.464568 4.892087 5.500246 33 H 3.150964 1.079889 2.879937 4.054648 4.431530 34 H 5.195446 5.483890 4.174847 2.766727 2.218490 35 H 7.452583 6.918527 6.345356 5.378027 3.813727 36 H 5.973161 4.902602 2.750847 2.174911 2.208851 37 H 9.268212 9.315242 7.001960 5.728535 5.882083 38 H 11.217599 11.003684 8.618636 7.404142 7.350010 39 H 13.432579 13.013953 10.621372 9.482133 9.287150 40 H 12.407863 11.373687 9.223793 8.393312 7.924242 41 H 9.942421 8.981344 6.797576 5.919202 5.502527 42 H 4.148714 2.668300 1.085132 2.174787 2.907823 43 H 3.892982 3.180743 1.092709 2.117048 3.557992 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638991 3.743042 4.083679 3.662325 2.647692 22 C 3.118505 4.179512 4.711695 4.634080 3.879972 23 C 4.785103 5.670701 6.420059 6.697624 6.157699 24 C 4.861947 5.630253 6.080754 6.236853 5.774352 25 C 6.107162 6.701698 6.966671 7.141414 6.828179 26 C 7.154831 7.721407 8.096336 8.395826 8.118079 27 C 8.359808 8.825116 9.067527 9.361577 9.174397 28 C 8.657946 9.038378 9.058906 9.245285 9.130378 29 C 7.822425 8.191529 8.070645 8.128177 8.011258 30 C 6.521039 6.991206 6.966826 7.000813 6.782276 31 C 10.017409 10.326147 10.263350 10.451546 10.405939 32 H 5.663477 6.312408 7.000364 6.629493 5.798352 33 H 5.513580 6.102934 5.986037 4.898949 3.914129 34 H 1.081342 2.108008 3.394880 3.853822 3.427203 35 H 3.307634 2.181818 1.088659 2.160210 3.324108 36 H 3.477834 4.397219 4.403822 3.725955 2.718603 37 H 5.620952 6.456390 7.292886 7.671621 7.171153 38 H 7.189903 7.817056 8.373481 8.753977 8.426119 39 H 9.206882 9.664373 9.977494 10.338878 10.161132 40 H 8.326519 8.617547 8.320024 8.282471 8.231950 41 H 5.995527 6.455113 6.287838 6.172243 5.937188 42 H 4.304688 5.236437 5.258288 4.251753 2.951553 43 H 4.680520 5.870296 6.284343 5.535452 4.205971 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615456 2.219634 1.365237 0.000000 25 C 4.864293 3.588324 2.539039 1.474583 0.000000 26 C 6.102828 4.727181 3.023613 2.507566 1.399438 27 C 7.283185 5.975517 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269106 2.794645 29 C 6.478542 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484442 1.398630 31 C 8.822954 7.722896 6.621425 5.702775 4.228324 32 H 6.331446 7.342468 9.050905 9.478805 10.911655 33 H 5.010670 6.458475 8.786995 8.609247 9.786017 34 H 2.952328 3.073062 4.321935 4.696891 6.031585 35 H 4.930419 5.374512 6.848320 6.426044 7.132771 36 H 1.084756 2.125579 4.475313 3.907882 4.939795 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228584 6.869495 5.064265 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457908 3.726152 4.039145 2.673909 2.143539 42 H 2.759941 4.148493 6.475197 6.207025 7.351434 43 H 3.058120 4.073786 6.035792 6.087839 7.361697 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406282 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452467 1.433680 2.452534 3.717609 32 H 11.926120 13.247654 13.643670 12.776286 11.401869 33 H 11.074108 12.194454 12.175037 11.023328 9.775584 34 H 6.936901 8.213876 8.682499 7.986656 6.666526 35 H 8.197815 9.056238 8.980507 8.024411 7.046569 36 H 6.270701 7.329759 7.304830 6.205639 4.916480 37 H 2.911655 4.247230 5.289109 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083715 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631921 9.740274 9.747629 8.640817 7.374786 43 H 8.487801 9.693680 9.917498 8.980640 7.666743 31 32 33 34 35 31 C 0.000000 32 H 15.054336 0.000000 33 H 13.461827 4.166409 0.000000 34 H 10.072782 5.610020 6.085759 0.000000 35 H 10.099296 8.022337 6.978648 4.187792 0.000000 36 H 8.618900 6.900804 4.882201 3.961370 5.185167 37 H 6.628381 9.737057 9.759625 5.032182 7.665993 38 H 4.579107 11.772862 11.295704 6.812356 8.525645 39 H 2.673611 14.052490 13.176720 8.981346 9.941141 40 H 2.673770 13.255136 11.196358 8.609963 8.218319 41 H 4.593537 10.782887 8.885348 6.287626 6.417463 42 H 11.050167 5.198668 2.576495 4.789665 6.249075 43 H 11.272949 4.796792 3.545891 4.768871 7.314010 36 37 38 39 40 36 H 0.000000 37 H 5.545753 0.000000 38 H 6.634061 2.243045 0.000000 39 H 8.333332 4.693582 2.450805 0.000000 40 H 6.514243 6.336645 4.950920 4.297964 0.000000 41 H 4.097772 4.789959 4.289936 4.949507 2.475359 42 H 2.495237 7.476680 8.882266 10.717198 8.887325 43 H 3.194533 6.906376 8.551545 10.578242 9.394855 41 42 43 41 H 0.000000 42 H 6.536309 0.000000 43 H 7.010411 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202178 0.0637649 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4142524465 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000021 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1770 1270. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3270 1784. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001029 -0.000000026 -0.000000494 2 9 0.000000607 0.000001918 -0.000000450 3 9 0.000001299 -0.000000097 0.000000674 4 8 -0.000000479 0.000000070 -0.000000290 5 1 -0.000000341 0.000000009 -0.000000207 6 7 0.000000839 -0.000000005 0.000000337 7 7 0.000000271 -0.000000131 0.000000062 8 7 0.000000470 -0.000000337 0.000000370 9 7 -0.000000404 -0.000000255 -0.000000053 10 7 -0.000000568 -0.000000751 -0.000000436 11 6 0.000000303 -0.000000077 0.000000309 12 6 0.000000776 -0.000000507 0.000000690 13 6 0.000000163 -0.000000663 0.000000329 14 6 -0.000000156 -0.000000277 0.000000035 15 6 0.000000680 0.000000390 0.000000013 16 6 0.000000261 0.000000953 -0.000000158 17 6 0.000000769 0.000001306 -0.000000206 18 6 0.000001327 0.000001272 0.000000140 19 6 0.000001543 0.000000825 0.000000397 20 6 0.000001092 0.000000291 0.000000390 21 6 0.000000236 -0.000000294 0.000000304 22 6 -0.000000312 -0.000000081 -0.000000062 23 6 -0.000001041 0.000000121 -0.000000635 24 6 -0.000000770 -0.000000087 -0.000000233 25 6 -0.000000708 -0.000000185 -0.000000252 26 6 -0.000001129 -0.000000101 -0.000000641 27 6 -0.000001183 -0.000000247 -0.000000456 28 6 -0.000000724 -0.000000493 -0.000000160 29 6 -0.000000169 -0.000000413 0.000000034 30 6 -0.000000243 -0.000000585 -0.000000017 31 6 -0.000000777 -0.000000218 0.000000422 32 1 0.000000234 0.000000327 -0.000000069 33 1 0.000001210 -0.000000617 0.000000855 34 1 -0.000000078 0.000000934 -0.000000451 35 1 0.000001547 0.000001605 0.000000138 36 1 0.000000378 -0.000000546 0.000000398 37 1 -0.000001573 0.000000154 -0.000000817 38 1 -0.000001568 0.000000027 -0.000000744 39 1 -0.000001535 -0.000000138 -0.000000652 40 1 0.000000146 -0.000000655 0.000000348 41 1 0.000000119 -0.000000491 0.000000244 42 1 0.000000588 -0.000000870 0.000000632 43 1 -0.000000072 -0.000001056 0.000000363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001918 RMS 0.000000658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000405 RMS 0.000000065 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= 5.91D-12 DEPred=-1.73D-11 R=-3.41D-01 Trust test=-3.41D-01 RLast= 9.44D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00268 0.00308 0.00428 0.00813 0.01031 Eigenvalues --- 0.01224 0.01536 0.01579 0.01695 0.01833 Eigenvalues --- 0.01876 0.01977 0.02049 0.02079 0.02116 Eigenvalues --- 0.02138 0.02170 0.02181 0.02195 0.02220 Eigenvalues --- 0.02228 0.02235 0.02288 0.02356 0.02448 Eigenvalues --- 0.02518 0.02571 0.02598 0.02658 0.02866 Eigenvalues --- 0.03655 0.03994 0.04478 0.05527 0.05656 Eigenvalues --- 0.05926 0.05988 0.06612 0.06732 0.07592 Eigenvalues --- 0.07793 0.08734 0.09194 0.10540 0.12677 Eigenvalues --- 0.13325 0.14750 0.15781 0.15896 0.15972 Eigenvalues --- 0.15999 0.16008 0.16023 0.16055 0.16134 Eigenvalues --- 0.16921 0.17851 0.20111 0.20946 0.21638 Eigenvalues --- 0.22027 0.22550 0.22913 0.23337 0.24014 Eigenvalues --- 0.24160 0.24367 0.24606 0.24683 0.24997 Eigenvalues --- 0.25274 0.25905 0.26350 0.27711 0.28602 Eigenvalues --- 0.29581 0.29836 0.31049 0.32001 0.32468 Eigenvalues --- 0.33173 0.33967 0.34509 0.35055 0.35165 Eigenvalues --- 0.35349 0.35392 0.35431 0.35480 0.35547 Eigenvalues --- 0.35616 0.35753 0.35890 0.36009 0.36060 Eigenvalues --- 0.36157 0.36266 0.36754 0.41024 0.42480 Eigenvalues --- 0.42758 0.44233 0.44610 0.46058 0.46790 Eigenvalues --- 0.46922 0.48184 0.48413 0.49392 0.50116 Eigenvalues --- 0.51326 0.51824 0.52475 0.52836 0.53944 Eigenvalues --- 0.55489 0.56749 0.57246 0.59526 0.60788 Eigenvalues --- 0.65020 0.67703 1.42866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-7.50082528D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67764016D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002846 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R4 2.55793 -0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 -0.00000 0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 -0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 -0.00000 0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96315 -0.00000 0.00000 -0.00000 -0.00000 2.96314 R22 2.77290 0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 0.00000 0.00000 -0.00000 -0.00000 2.77552 R25 2.98651 0.00000 0.00000 0.00000 0.00000 2.98652 R26 2.54025 -0.00000 0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 -0.00000 0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 0.00000 0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 -0.00000 0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 0.00000 0.00000 2.70926 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.86979 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 -0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79617 0.00000 0.00000 -0.00000 -0.00000 1.79617 A5 1.90787 0.00000 0.00000 0.00000 0.00000 1.90787 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99788 -0.00000 0.00000 0.00000 0.00000 1.99788 A10 2.15941 -0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 -0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 -0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93104 -0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88966 0.00000 0.00000 0.00000 0.00000 1.88966 A17 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A18 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A19 1.87387 0.00000 0.00000 0.00000 0.00000 1.87388 A20 1.90505 -0.00000 0.00000 -0.00000 -0.00000 1.90505 A21 1.97114 0.00000 0.00000 0.00000 0.00000 1.97115 A22 2.00502 0.00000 0.00000 0.00000 0.00000 2.00502 A23 2.00656 0.00000 0.00000 0.00000 0.00000 2.00656 A24 2.12703 -0.00000 0.00000 -0.00000 -0.00000 2.12703 A25 2.10828 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.18929 A45 2.02629 -0.00000 0.00000 0.00000 0.00000 2.02629 A46 2.14644 0.00000 0.00000 -0.00000 -0.00000 2.14644 A47 1.92981 -0.00000 0.00000 -0.00000 -0.00000 1.92981 A48 1.94080 0.00000 0.00000 0.00000 0.00000 1.94080 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19489 0.00000 0.00000 -0.00000 -0.00000 2.19489 A51 2.09906 -0.00000 0.00000 0.00000 0.00000 2.09906 A52 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A53 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A54 2.24915 -0.00000 0.00000 -0.00000 -0.00000 2.24915 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07772 -0.00000 0.00000 -0.00000 -0.00000 2.07772 A57 2.21202 0.00000 0.00000 0.00000 0.00000 2.21202 A58 2.12018 0.00000 0.00000 0.00000 0.00000 2.12018 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07434 0.00000 0.00000 0.00000 0.00000 2.07434 A61 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A62 2.10157 -0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 0.00000 0.00000 -0.00000 -0.00000 2.09876 A66 2.09413 -0.00000 0.00000 0.00000 0.00000 2.09413 A67 2.09400 -0.00000 0.00000 -0.00000 -0.00000 2.09400 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09017 -0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A72 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 0.00000 0.00000 0.00000 2.07645 A75 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A76 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A77 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00920 -0.00000 0.00000 -0.00000 -0.00000 0.00920 D2 3.12517 0.00000 0.00000 -0.00000 -0.00000 3.12517 D3 -0.00783 0.00000 0.00000 0.00000 0.00000 -0.00783 D4 3.14005 -0.00000 0.00000 0.00000 0.00000 3.14005 D5 -0.81327 0.00000 0.00000 0.00002 0.00002 -0.81324 D6 1.73348 -0.00000 0.00000 0.00003 0.00003 1.73350 D7 2.95446 0.00000 0.00000 0.00003 0.00003 2.95449 D8 -0.00820 0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D10 0.00769 -0.00000 0.00000 0.00000 0.00000 0.00769 D11 -3.13189 0.00000 0.00000 0.00000 0.00000 -3.13188 D12 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 D13 3.12650 -0.00000 0.00000 -0.00001 -0.00001 3.12650 D14 0.00525 -0.00000 0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00505 0.00000 0.00000 -0.00000 -0.00000 -0.00505 D17 3.13461 -0.00000 0.00000 -0.00000 -0.00000 3.13461 D18 -3.12953 0.00000 0.00000 0.00001 0.00001 -3.12953 D19 0.01013 -0.00000 0.00000 0.00001 0.00001 0.01013 D20 -0.87095 -0.00000 0.00000 -0.00003 -0.00003 -0.87098 D21 -3.02764 -0.00000 0.00000 -0.00003 -0.00003 -3.02767 D22 1.18545 -0.00000 0.00000 -0.00003 -0.00003 1.18542 D23 2.25199 -0.00000 0.00000 -0.00004 -0.00004 2.25195 D24 0.09530 -0.00000 0.00000 -0.00004 -0.00004 0.09526 D25 -1.97480 -0.00000 0.00000 -0.00004 -0.00004 -1.97484 D26 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D27 -3.12538 -0.00000 0.00000 0.00000 0.00000 -3.12538 D28 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D29 -3.14060 0.00000 0.00000 -0.00000 -0.00000 -3.14060 D30 1.15003 -0.00000 0.00000 -0.00001 -0.00001 1.15002 D31 -1.34978 -0.00000 0.00000 -0.00001 -0.00001 -1.34979 D32 -2.65834 0.00000 0.00000 -0.00001 -0.00001 -2.65835 D33 -3.01848 -0.00000 0.00000 -0.00001 -0.00001 -3.01849 D34 0.76489 -0.00000 0.00000 -0.00001 -0.00001 0.76487 D35 -0.54367 0.00000 0.00000 -0.00001 -0.00001 -0.54368 D36 -0.92344 -0.00000 0.00000 -0.00001 -0.00001 -0.92345 D37 2.85993 -0.00000 0.00000 -0.00001 -0.00001 2.85992 D38 1.55137 0.00000 0.00000 -0.00001 -0.00001 1.55136 D39 -0.03814 0.00000 0.00000 0.00001 0.00001 -0.03814 D40 -2.56368 -0.00000 0.00000 -0.00000 -0.00000 -2.56368 D41 2.45032 0.00000 0.00000 0.00001 0.00001 2.45032 D42 -0.07523 0.00000 0.00000 0.00000 0.00000 -0.07522 D43 0.10053 -0.00000 0.00000 -0.00001 -0.00001 0.10053 D44 2.67384 -0.00000 0.00000 -0.00000 -0.00000 2.67384 D45 -2.36174 -0.00000 0.00000 -0.00000 -0.00000 -2.36174 D46 0.21157 -0.00000 0.00000 0.00000 0.00000 0.21157 D47 -2.85262 -0.00000 0.00000 -0.00001 -0.00001 -2.85263 D48 0.30341 -0.00000 0.00000 -0.00001 -0.00001 0.30341 D49 -0.25728 -0.00000 0.00000 -0.00000 -0.00000 -0.25728 D50 2.89876 0.00000 0.00000 -0.00000 -0.00000 2.89876 D51 2.32186 -0.00000 0.00000 -0.00001 -0.00001 2.32186 D52 -0.80529 -0.00000 0.00000 -0.00001 -0.00001 -0.80530 D53 0.03045 0.00000 0.00000 0.00001 0.00001 0.03046 D54 3.04215 0.00000 0.00000 0.00001 0.00001 3.04216 D55 -2.52106 -0.00000 0.00000 0.00000 0.00000 -2.52106 D56 0.49064 0.00000 0.00000 0.00000 0.00000 0.49064 D57 1.19108 0.00000 0.00000 0.00001 0.00001 1.19109 D58 -2.08040 0.00000 0.00000 0.00001 0.00001 -2.08039 D59 -0.21496 0.00000 0.00000 0.00000 0.00000 -0.21495 D60 -2.56676 0.00000 0.00000 0.00000 0.00000 -2.56676 D61 2.31334 -0.00000 0.00000 -0.00000 -0.00000 2.31334 D62 -0.03846 0.00000 0.00000 -0.00000 -0.00000 -0.03847 D63 3.13311 0.00000 0.00000 0.00000 0.00000 3.13312 D64 -0.20402 0.00000 0.00000 0.00000 0.00000 -0.20402 D65 -0.02306 0.00000 0.00000 0.00000 0.00000 -0.02306 D66 2.92299 -0.00000 0.00000 0.00000 0.00000 2.92299 D67 -2.84909 -0.00000 0.00000 0.00000 0.00000 -2.84909 D68 0.46851 0.00000 0.00000 0.00000 0.00000 0.46852 D69 0.48412 0.00000 0.00000 0.00000 0.00000 0.48412 D70 -2.48146 0.00000 0.00000 0.00000 0.00000 -2.48146 D71 -0.25695 -0.00000 0.00000 -0.00000 -0.00000 -0.25695 D72 2.69625 -0.00000 0.00000 -0.00000 -0.00000 2.69625 D73 2.76717 0.00000 0.00000 -0.00000 -0.00000 2.76717 D74 -0.24004 0.00000 0.00000 0.00000 0.00000 -0.24004 D75 -0.09104 0.00000 0.00000 0.00003 0.00003 -0.09101 D76 3.02345 0.00000 0.00000 0.00003 0.00003 3.02347 D77 1.24798 0.00000 0.00000 0.00002 0.00002 1.24800 D78 -1.92073 0.00000 0.00000 0.00002 0.00002 -1.92070 D79 -2.68765 0.00000 0.00000 0.00002 0.00002 -2.68763 D80 0.42683 0.00000 0.00000 0.00002 0.00002 0.42685 D81 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D82 -3.13557 -0.00000 0.00000 -0.00000 -0.00000 -3.13557 D83 3.13996 0.00000 0.00000 -0.00000 -0.00000 3.13995 D84 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D85 3.14105 -0.00000 0.00000 -0.00002 -0.00002 3.14103 D86 -0.00055 -0.00000 0.00000 -0.00002 -0.00002 -0.00057 D87 -0.00126 -0.00000 0.00000 -0.00002 -0.00002 -0.00128 D88 3.14032 -0.00000 0.00000 -0.00002 -0.00002 3.14030 D89 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D90 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D91 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D92 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D93 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D94 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D95 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D96 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D98 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D100 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D103 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D104 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.166135D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733243 5.276115 7.319204 2 9 0 -1.124130 7.878281 3.771815 3 9 0 3.834240 9.718504 3.961285 4 8 0 3.139169 5.677385 4.877619 5 1 0 3.376282 5.429703 3.957922 6 7 0 5.318377 7.406724 0.969493 7 7 0 4.494910 6.002092 2.518939 8 7 0 4.996978 7.113144 3.110076 9 7 0 2.017020 7.547525 8.471827 10 7 0 -0.448327 9.374276 15.437625 11 6 0 4.707981 6.228372 1.237037 12 6 0 5.478149 7.936524 2.169340 13 6 0 4.934101 7.260024 4.554925 14 6 0 3.530495 6.987241 5.059299 15 6 0 2.380844 8.044487 4.920570 16 6 0 1.044649 7.520214 4.566569 17 6 0 0.090937 8.347737 4.105454 18 6 0 0.283528 9.778259 4.193644 19 6 0 1.558988 10.217533 4.182525 20 6 0 2.589619 9.395836 4.384406 21 6 0 3.039699 7.615082 6.291399 22 6 0 2.290612 6.927852 7.363302 23 6 0 1.090214 5.482062 8.895660 24 6 0 1.333293 6.743645 9.357390 25 6 0 0.942628 7.293547 10.668642 26 6 0 0.246504 6.522494 11.606361 27 6 0 -0.113368 7.052201 12.832508 28 6 0 0.221012 8.374225 13.142798 29 6 0 0.916148 9.154769 12.215199 30 6 0 1.270891 8.614301 10.991159 31 6 0 -0.149425 8.927598 14.412441 32 1 0 4.413031 5.519294 0.476849 33 1 0 5.925059 8.892367 2.399117 34 1 0 0.837725 6.466648 4.694954 35 1 0 -0.579334 10.398498 4.430180 36 1 0 3.646774 8.420246 6.691234 37 1 0 0.580700 4.667194 9.387370 38 1 0 -0.020485 5.496279 11.382978 39 1 0 -0.652432 6.446789 13.551761 40 1 0 1.175132 10.179313 12.455964 41 1 0 1.809284 9.212538 10.267220 42 1 0 5.278838 8.256600 4.810864 43 1 0 5.595448 6.522481 5.016079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245934 0.000000 3 F 5.951859 5.292236 0.000000 4 O 2.845871 4.923664 4.201599 0.000000 5 H 3.744514 5.126781 4.313184 0.981536 0.000000 6 N 7.596809 7.041397 4.061749 4.797188 4.075666 7 N 5.585373 6.055031 4.040862 2.739861 1.910400 8 N 5.634128 6.204136 2.977316 2.938889 2.485854 9 N 2.562883 5.662715 5.325451 4.204161 5.167988 10 N 9.352161 11.780740 12.254193 11.749504 12.726778 11 C 6.837296 6.569690 4.512868 4.002324 3.132812 12 C 6.900956 6.794219 3.014789 4.231940 3.728408 13 C 4.671469 6.139843 2.757938 2.414676 2.476548 14 C 3.356372 4.910917 2.959340 1.379081 1.913828 15 C 3.719773 3.692168 2.415558 2.485976 2.958832 16 C 3.617615 2.337402 3.602870 2.807096 3.190173 17 C 4.739221 1.344653 3.988998 4.125377 4.396611 18 C 5.669223 2.401948 3.558809 5.043776 5.341407 19 C 5.855487 3.583281 2.339818 4.857270 5.126043 20 C 5.130157 4.058346 1.353599 3.791061 4.065826 21 C 2.869491 4.873916 3.238072 2.400695 3.214699 22 C 1.743800 5.046044 4.663073 2.909009 3.875532 23 C 1.714968 6.074453 7.058696 4.514535 5.441518 24 C 2.543188 6.206849 6.649998 4.946356 5.920684 25 C 3.989215 7.223547 7.696134 6.400993 7.377693 26 C 4.705695 8.068266 9.029591 7.372766 8.335965 27 C 6.079554 9.154246 10.069329 8.703412 9.673078 28 C 6.767523 9.480015 9.958046 9.170701 10.148295 29 C 6.299394 8.779686 8.772694 8.418675 9.386746 30 C 4.984025 7.641779 7.563673 7.035006 8.002548 31 C 8.197059 10.736575 11.212573 10.596771 11.574232 32 H 7.352430 6.861616 5.487227 4.584157 3.633283 33 H 7.406473 7.252843 2.737589 4.923440 4.573421 34 H 3.017617 2.587232 4.482404 2.439867 2.839498 35 H 6.319279 2.661154 4.490200 6.026307 6.368584 36 H 3.733832 5.619454 3.028735 3.327183 4.060481 37 H 2.444679 6.689693 8.095904 5.282434 6.154317 38 H 4.431511 8.051197 9.368437 7.234356 8.165410 39 H 6.775448 9.895404 11.082039 9.497839 10.454987 40 H 7.123141 9.273392 8.913067 9.030842 9.981011 41 H 4.918537 7.250893 6.642384 6.581314 7.521474 42 H 5.267475 6.497750 2.223918 3.351864 3.512631 43 H 4.666308 6.967002 3.798552 2.601281 2.690457 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197792 6.630624 6.149569 0.000000 10 N 15.698820 14.237263 13.665010 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830940 15.431815 12 C 1.321305 2.197955 1.339576 7.200839 14.602658 13 C 3.608948 2.433211 1.453655 4.892253 12.323707 14 C 4.483191 2.890336 2.442518 3.774900 11.368316 15 C 4.964560 3.795851 3.315033 3.604270 10.971827 16 C 5.587181 4.289730 4.231782 4.024586 11.128628 17 C 6.168134 5.235844 5.155990 4.838941 11.391342 18 C 6.431876 5.899136 5.522098 5.126794 11.275013 19 C 5.688341 5.399731 4.754697 5.073150 11.463755 20 C 4.802532 4.315970 3.553868 4.522293 11.463124 21 C 5.792967 4.353255 3.768779 2.409295 9.945579 22 C 7.090661 5.402204 5.044668 1.299105 8.870257 23 C 9.187264 7.247411 7.169116 2.303202 7.766191 24 C 9.310068 7.570345 7.251761 1.377653 6.860295 25 C 10.641122 8.983553 8.579173 2.458622 5.385850 26 C 11.817305 10.044949 9.752062 3.743089 4.826389 27 C 13.052228 11.344984 10.983853 4.878467 3.505832 28 C 13.232858 11.694425 11.182829 5.072184 2.591206 29 C 12.202507 10.805756 10.184530 4.219951 3.506281 30 C 10.875393 9.433793 8.845827 2.835799 4.827456 31 C 14.591873 13.099001 12.550743 6.472170 1.157525 32 H 2.150521 2.099984 3.132929 8.589195 16.196250 33 H 2.149191 3.226975 2.128950 7.345691 14.520846 34 H 5.902461 4.280871 4.497686 4.101683 11.203267 35 H 7.463917 6.980629 6.605413 5.586055 11.055769 36 H 6.046470 4.896411 4.044286 2.566759 9.704606 37 H 10.040481 8.017377 8.055471 3.346273 7.734409 38 H 11.857230 9.960714 9.809694 4.102906 5.626906 39 H 13.960140 12.182612 11.890696 5.843229 3.488312 40 H 12.521690 11.278943 10.552417 4.848549 3.489127 41 H 10.100615 8.806555 8.111323 2.457409 5.644116 42 H 3.934462 3.309119 2.068723 4.954280 12.123434 43 H 4.151326 2.778074 2.083241 5.079178 12.380168 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070877 3.611974 1.516218 0.000000 15 C 4.720409 4.144180 2.695960 1.568029 0.000000 16 C 5.116116 5.057267 3.898163 2.589647 1.478376 17 C 5.834092 5.739311 4.984113 3.819860 2.449499 18 C 6.396797 5.871446 5.300930 4.368287 2.816579 19 C 5.874135 4.961425 4.502990 3.884631 2.437680 20 C 4.942289 3.921698 3.176061 2.672463 1.468741 21 C 5.500246 4.800076 2.594257 1.467357 1.580396 22 C 6.622996 6.176978 3.871093 2.617111 2.687370 23 C 8.502925 8.397723 6.064537 4.789385 4.902356 24 C 8.808755 8.382771 6.024628 4.833282 4.740772 25 C 10.211154 9.655180 7.301405 6.185112 5.972663 26 C 11.292217 10.882415 8.499428 7.339251 7.181341 27 C 12.584874 12.072707 9.697346 8.585146 8.354908 28 C 12.902896 12.175625 9.859321 8.844171 8.507563 29 C 11.977556 11.100237 8.855157 7.920852 7.522610 30 C 10.613630 9.797188 7.528498 6.552870 6.197478 31 C 14.299353 13.510934 11.215778 10.236604 9.862949 32 H 1.080589 3.137197 4.464567 4.892094 5.500277 33 H 3.150964 1.079889 2.879938 4.054628 4.431488 34 H 5.195465 5.483867 4.174848 2.766726 2.218490 35 H 7.452639 6.918513 6.345356 5.378026 3.813726 36 H 5.973168 4.902596 2.750844 2.174911 2.208851 37 H 9.268207 9.315229 7.001957 5.728535 5.882086 38 H 11.217597 11.003677 8.618645 7.404144 7.349997 39 H 13.432579 13.013948 10.621383 9.482135 9.287134 40 H 12.407872 11.373684 9.223801 8.393313 7.924227 41 H 9.942429 8.981339 6.797581 5.919203 5.502517 42 H 4.148714 2.668300 1.085132 2.174787 2.907817 43 H 3.892975 3.180754 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772645 2.378497 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743038 4.083673 3.662322 2.647693 22 C 3.118498 4.179500 4.711681 4.634071 3.879971 23 C 4.785099 5.670690 6.420047 6.697617 6.157699 24 C 4.861927 5.630221 6.080720 6.236831 5.774343 25 C 6.107134 6.701652 6.966621 7.141380 6.828164 26 C 7.154799 7.721355 8.096280 8.395789 8.118061 27 C 8.359772 8.825057 9.067464 9.361534 9.174377 28 C 8.657910 9.038319 9.058840 9.245240 9.130357 29 C 7.822392 8.191473 8.070582 8.128134 8.011238 30 C 6.521010 6.991158 6.966771 7.000775 6.782258 31 C 10.017371 10.326083 10.263279 10.451497 10.405916 32 H 5.663523 6.312477 7.000439 6.629558 5.798398 33 H 5.513534 6.102883 5.985984 4.898895 3.914079 34 H 1.081342 2.108008 3.394880 3.853821 3.427202 35 H 3.307634 2.181819 1.088659 2.160209 3.324107 36 H 3.477832 4.397214 4.403814 3.725951 2.718604 37 H 5.620951 6.456385 7.292879 7.671618 7.171155 38 H 7.189871 7.817006 8.373428 8.753942 8.426102 39 H 9.206845 9.664312 9.977428 10.338833 10.161111 40 H 8.326487 8.617492 8.319960 8.282427 8.231929 41 H 5.995502 6.455072 6.287790 6.172210 5.937173 42 H 4.304684 5.236433 5.258282 4.251747 2.951546 43 H 4.680523 5.870301 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615456 2.219634 1.365237 0.000000 25 C 4.864294 3.588323 2.539039 1.474582 0.000000 26 C 6.102828 4.727181 3.023613 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269107 2.794645 29 C 6.478542 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331458 7.342475 9.050906 9.478809 10.911660 33 H 5.010650 6.458456 8.786978 8.609232 9.786005 34 H 2.952326 3.073056 4.321932 4.696874 6.031560 35 H 4.930410 5.374494 6.848303 6.426001 7.132707 36 H 1.084756 2.125580 4.475313 3.907886 4.939801 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629253 3.402385 41 H 4.457908 3.726152 4.039144 2.673909 2.143539 42 H 2.759940 4.148494 6.475198 6.207032 7.351445 43 H 3.058115 4.073785 6.035790 6.087845 7.361708 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398512 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384276 0.000000 31 C 3.716904 2.452468 1.433680 2.452534 3.717610 32 H 11.926122 13.247657 13.643677 12.776296 11.401879 33 H 11.074097 12.194444 12.175028 11.023317 9.775571 34 H 6.936873 8.213845 8.682468 7.986628 6.666502 35 H 8.197743 9.056155 8.980420 8.024328 7.046499 36 H 6.270708 7.329766 7.304837 6.205645 4.916486 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631934 9.740289 9.747643 8.640830 7.374797 43 H 8.487815 9.693696 9.917513 8.980652 7.666752 31 32 33 34 35 31 C 0.000000 32 H 15.054344 0.000000 33 H 13.461818 4.166409 0.000000 34 H 10.072750 5.610054 6.085717 0.000000 35 H 10.099203 8.022417 6.978594 4.187793 0.000000 36 H 8.618908 6.900815 4.882187 3.961368 5.185156 37 H 6.628383 9.737055 9.759608 5.032183 7.665981 38 H 4.579107 11.772861 11.295692 6.812327 8.525577 39 H 2.673612 14.052491 13.176711 8.981314 9.941056 40 H 2.673770 13.255148 11.196348 8.609936 8.218236 41 H 4.593538 10.782900 8.885334 6.287606 6.417401 42 H 11.050183 5.198669 2.576495 4.789661 6.249066 43 H 11.272966 4.796781 3.545912 4.768875 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634067 2.243046 0.000000 39 H 8.333339 4.693583 2.450805 0.000000 40 H 6.514249 6.336645 4.950920 4.297965 0.000000 41 H 4.097777 4.789959 4.289936 4.949507 2.475359 42 H 2.495236 7.476680 8.882279 10.717213 8.887337 43 H 3.194523 6.906372 8.551561 10.578261 9.394865 41 42 43 41 H 0.000000 42 H 6.536317 0.000000 43 H 7.010415 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202182 0.0637651 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4145155058 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000011 -0.000005 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2845. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2227 184. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2242 2122. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000997 0.000000212 -0.000000530 2 9 0.000000491 0.000001887 -0.000000546 3 9 0.000001583 -0.000000002 0.000000584 4 8 -0.000000360 -0.000000014 -0.000000288 5 1 -0.000000417 0.000000096 -0.000000122 6 7 0.000000990 -0.000000200 0.000000815 7 7 -0.000000330 -0.000000286 -0.000000047 8 7 0.000000524 -0.000000290 0.000000460 9 7 -0.000000087 -0.000000298 -0.000000182 10 7 -0.000000619 -0.000000578 -0.000000066 11 6 0.000000426 0.000000193 0.000000011 12 6 0.000001085 -0.000000387 0.000000142 13 6 0.000000227 -0.000000607 0.000000528 14 6 -0.000000125 -0.000000277 0.000000247 15 6 0.000000336 0.000000303 0.000000132 16 6 0.000000448 0.000000952 -0.000000185 17 6 0.000001006 0.000001162 -0.000000053 18 6 0.000001401 0.000001410 0.000000080 19 6 0.000001533 0.000000805 0.000000342 20 6 0.000000751 0.000000116 0.000000611 21 6 0.000000079 -0.000000198 0.000000091 22 6 -0.000000363 -0.000000101 -0.000000145 23 6 -0.000001216 -0.000000004 -0.000000631 24 6 -0.000000742 -0.000000123 -0.000000256 25 6 -0.000000728 -0.000000205 -0.000000230 26 6 -0.000001180 -0.000000121 -0.000000475 27 6 -0.000001138 -0.000000125 -0.000000387 28 6 -0.000000655 -0.000000424 -0.000000207 29 6 -0.000000274 -0.000000533 0.000000182 30 6 -0.000000279 -0.000000407 0.000000069 31 6 -0.000000673 -0.000000544 -0.000000195 32 1 0.000000149 0.000000338 0.000000012 33 1 0.000001260 -0.000000758 0.000000903 34 1 -0.000000102 0.000001050 -0.000000439 35 1 0.000001486 0.000001573 0.000000055 36 1 0.000000367 -0.000000587 0.000000424 37 1 -0.000001601 0.000000148 -0.000000783 38 1 -0.000001541 -0.000000002 -0.000000753 39 1 -0.000001486 -0.000000125 -0.000000666 40 1 0.000000130 -0.000000680 0.000000332 41 1 0.000000100 -0.000000490 0.000000219 42 1 0.000000649 -0.000000806 0.000000632 43 1 -0.000000112 -0.000001073 0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001887 RMS 0.000000664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000385 RMS 0.000000098 Search for a local minimum. Step number 234 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= -2.46D-11 DEPred=-3.17D-11 R= 7.76D-01 Trust test= 7.76D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00268 0.00308 0.00428 0.00813 0.01031 Eigenvalues --- 0.01224 0.01536 0.01579 0.01695 0.01833 Eigenvalues --- 0.01876 0.01977 0.02049 0.02079 0.02116 Eigenvalues --- 0.02138 0.02170 0.02181 0.02195 0.02220 Eigenvalues --- 0.02228 0.02235 0.02288 0.02356 0.02448 Eigenvalues --- 0.02518 0.02571 0.02598 0.02658 0.02866 Eigenvalues --- 0.03655 0.03994 0.04478 0.05527 0.05656 Eigenvalues --- 0.05926 0.05988 0.06612 0.06732 0.07592 Eigenvalues --- 0.07793 0.08734 0.09194 0.10540 0.12677 Eigenvalues --- 0.13325 0.14750 0.15781 0.15896 0.15972 Eigenvalues --- 0.15999 0.16008 0.16023 0.16055 0.16134 Eigenvalues --- 0.16921 0.17851 0.20111 0.20946 0.21638 Eigenvalues --- 0.22027 0.22550 0.22913 0.23337 0.24014 Eigenvalues --- 0.24160 0.24367 0.24606 0.24683 0.24997 Eigenvalues --- 0.25274 0.25905 0.26350 0.27711 0.28602 Eigenvalues --- 0.29581 0.29836 0.31049 0.32001 0.32468 Eigenvalues --- 0.33173 0.33967 0.34509 0.35055 0.35165 Eigenvalues --- 0.35349 0.35392 0.35431 0.35480 0.35547 Eigenvalues --- 0.35616 0.35753 0.35890 0.36009 0.36060 Eigenvalues --- 0.36157 0.36266 0.36754 0.41024 0.42480 Eigenvalues --- 0.42758 0.44233 0.44610 0.46058 0.46790 Eigenvalues --- 0.46922 0.48184 0.48413 0.49392 0.50116 Eigenvalues --- 0.51326 0.51824 0.52475 0.52836 0.53944 Eigenvalues --- 0.55489 0.56749 0.57246 0.59526 0.60788 Eigenvalues --- 0.65020 0.67703 1.42866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-1.74562011D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41452 0.58548 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001703 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 -0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 -0.00000 0.00000 -0.00000 0.00000 3.24082 R3 2.54103 0.00000 -0.00000 0.00000 -0.00000 2.54103 R4 2.55793 0.00000 -0.00000 0.00000 -0.00000 2.55793 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 -0.00000 0.00000 -0.00000 0.00000 2.60609 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 -0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 0.00000 -0.00000 0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 0.00000 -0.00000 0.00000 0.00000 2.53143 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 0.00000 2.45495 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 0.00000 0.00000 -0.00000 0.00000 2.18741 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 0.00000 2.04069 R18 2.86524 0.00000 -0.00000 0.00000 -0.00000 2.86524 R19 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 0.00000 -0.00000 0.00000 0.00000 2.06492 R21 2.96314 -0.00000 0.00000 0.00000 0.00000 2.96315 R22 2.77290 -0.00000 -0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 -0.00000 -0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 -0.00000 0.00000 -0.00000 -0.00000 2.77552 R25 2.98652 -0.00000 -0.00000 0.00000 -0.00000 2.98651 R26 2.54025 -0.00000 0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 0.00000 -0.00000 0.00000 -0.00000 2.73277 R29 2.54930 -0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 0.00000 0.00000 0.00000 0.00000 2.05727 R31 2.51989 0.00000 0.00000 0.00000 0.00000 2.51989 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64456 0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 0.00000 0.00000 -0.00000 0.00000 2.64303 R39 2.61407 0.00000 -0.00000 0.00000 -0.00000 2.61407 R40 2.04780 0.00000 0.00000 -0.00000 0.00000 2.04780 R41 2.64280 -0.00000 -0.00000 0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 -0.00000 0.00000 -0.00000 2.64082 R44 2.70926 -0.00000 -0.00000 0.00000 -0.00000 2.70926 R45 2.61590 0.00000 -0.00000 0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 0.00000 2.04566 A1 1.55365 0.00000 0.00000 -0.00000 0.00000 1.55365 A2 1.86980 -0.00000 -0.00000 0.00000 -0.00000 1.86980 A3 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-0.00026 0.00000 -0.00000 0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 -0.00000 0.00000 0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 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 0.000082 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.110302D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733219 5.276123 7.319198 2 9 0 -1.124126 7.878271 3.771782 3 9 0 3.834241 9.718501 3.961288 4 8 0 3.139166 5.677384 4.877624 5 1 0 3.376273 5.429706 3.957924 6 7 0 5.318399 7.406727 0.969504 7 7 0 4.494893 6.002107 2.518940 8 7 0 4.996979 7.113147 3.110084 9 7 0 2.017015 7.547526 8.471829 10 7 0 -0.448304 9.374269 15.437638 11 6 0 4.707978 6.228386 1.237039 12 6 0 5.478174 7.936520 2.169353 13 6 0 4.934099 7.260024 4.554933 14 6 0 3.530490 6.987241 5.059302 15 6 0 2.380838 8.044486 4.920566 16 6 0 1.044647 7.520210 4.566557 17 6 0 0.090938 8.347730 4.105430 18 6 0 0.283527 9.778252 4.193614 19 6 0 1.558987 10.217528 4.182505 20 6 0 2.589616 9.395833 4.384399 21 6 0 3.039688 7.615085 6.291398 22 6 0 2.290599 6.927856 7.363301 23 6 0 1.090194 5.482069 8.895657 24 6 0 1.333285 6.743648 9.357391 25 6 0 0.942628 7.293547 10.668646 26 6 0 0.246518 6.522489 11.606372 27 6 0 -0.113347 7.052195 12.832522 28 6 0 0.221024 8.374222 13.142807 29 6 0 0.916146 9.154770 12.215202 30 6 0 1.270883 8.614304 10.991160 31 6 0 -0.149407 8.927593 14.412453 32 1 0 4.413017 5.519317 0.476847 33 1 0 5.925102 8.892352 2.399137 34 1 0 0.837722 6.466644 4.694945 35 1 0 -0.579339 10.398492 4.430139 36 1 0 3.646761 8.420250 6.691234 37 1 0 0.580674 4.667203 9.387365 38 1 0 -0.020463 5.496271 11.382993 39 1 0 -0.652400 6.446779 13.551780 40 1 0 1.175124 10.179317 12.455963 41 1 0 1.809264 9.212545 10.267215 42 1 0 5.278837 8.256598 4.810876 43 1 0 5.595442 6.522478 5.016087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245927 0.000000 3 F 5.951855 5.292236 0.000000 4 O 2.845871 4.923662 4.201598 0.000000 5 H 3.744513 5.126764 4.313179 0.981536 0.000000 6 N 7.596816 7.041395 4.061748 4.797196 4.075675 7 N 5.585372 6.054996 4.040843 2.739860 1.910401 8 N 5.634131 6.204126 2.977310 2.938891 2.485859 9 N 2.562883 5.662737 5.325450 4.204160 5.167986 10 N 9.352161 11.780787 12.254195 11.749502 12.726775 11 C 6.837298 6.569663 4.512854 4.002328 3.132817 12 C 6.900964 6.794228 3.014797 4.231948 3.728417 13 C 4.671473 6.139840 2.757936 2.414676 2.476551 14 C 3.356373 4.910916 2.959338 1.379081 1.913827 15 C 3.719769 3.692168 2.415558 2.485976 2.958825 16 C 3.617608 2.337402 3.602870 2.807094 3.190160 17 C 4.739215 1.344653 3.988998 4.125375 4.396595 18 C 5.669219 2.401948 3.558809 5.043774 5.341393 19 C 5.855483 3.583282 2.339818 4.857269 5.126032 20 C 5.130153 4.058346 1.353599 3.791060 4.065818 21 C 2.869491 4.873918 3.238068 2.400695 3.214697 22 C 1.743800 5.046052 4.663070 2.909009 3.875530 23 C 1.714968 6.074462 7.058693 4.514534 5.441517 24 C 2.543188 6.206872 6.649996 4.946355 5.920683 25 C 3.989215 7.223580 7.696134 6.400992 7.377691 26 C 4.705695 8.068309 9.029593 7.372764 8.335964 27 C 6.079554 9.154293 10.069331 8.703410 9.673076 28 C 6.767523 9.480058 9.958048 9.170699 10.148293 29 C 6.299394 8.779720 8.772694 8.418674 9.386744 30 C 4.984025 7.641807 7.563673 7.035005 8.002546 31 C 8.197059 10.736620 11.212575 10.596769 11.574230 32 H 7.352430 6.861575 5.487209 4.584160 3.633286 33 H 7.406484 7.252870 2.737615 4.923450 4.573431 34 H 3.017608 2.587232 4.482404 2.439866 2.839486 35 H 6.319275 2.661153 4.490200 6.026307 6.368570 36 H 3.733834 5.619457 3.028731 3.327183 4.060481 37 H 2.444679 6.689698 8.095901 5.282433 6.154316 38 H 4.431511 8.051244 9.368440 7.234354 8.165408 39 H 6.775448 9.895456 11.082042 9.497838 10.454985 40 H 7.123141 9.273422 8.913067 9.030841 9.981009 41 H 4.918537 7.250911 6.642382 6.581314 7.521472 42 H 5.267477 6.497752 2.223919 3.351864 3.512634 43 H 4.666314 6.966998 3.798551 2.601278 2.690459 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197795 6.630617 6.149567 0.000000 10 N 15.698822 14.237256 13.665006 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830938 15.431812 12 C 1.321305 2.197955 1.339576 7.200842 14.602659 13 C 3.608948 2.433212 1.453655 4.892250 12.323700 14 C 4.483195 2.890329 2.442518 3.774899 11.368314 15 C 4.964564 3.795833 3.315031 3.604276 10.971836 16 C 5.587184 4.289705 4.231778 4.024598 11.128650 17 C 6.168133 5.235811 5.155981 4.838960 11.391379 18 C 6.431871 5.899102 5.522088 5.126816 11.275055 19 C 5.688336 5.399701 4.754688 5.073164 11.463783 20 C 4.802532 4.315946 3.553861 4.522299 11.463138 21 C 5.792969 4.353247 3.768778 2.409295 9.945578 22 C 7.090665 5.402199 5.044668 1.299105 8.870257 23 C 9.187270 7.247409 7.169117 2.303202 7.766191 24 C 9.310073 7.570341 7.251760 1.377653 6.860295 25 C 10.641125 8.983547 8.579171 2.458622 5.385850 26 C 11.817310 10.044944 9.752059 3.743090 4.826389 27 C 13.052232 11.344979 10.983850 4.878467 3.505832 28 C 13.232860 11.694419 11.182826 5.072184 2.591206 29 C 12.202508 10.805749 10.184527 4.219951 3.506280 30 C 10.875395 9.433786 8.845825 2.835799 4.827455 31 C 14.591875 13.098994 12.550739 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589190 16.196246 33 H 2.149191 3.226975 2.128950 7.345699 14.520850 34 H 5.902468 4.280852 4.497684 4.101693 11.203286 35 H 7.463911 6.980595 6.605403 5.586082 11.055824 36 H 6.046470 4.896405 4.044285 2.566756 9.704602 37 H 10.040488 8.017377 8.055473 3.346273 7.734409 38 H 11.857236 9.960710 9.809691 4.102906 5.626906 39 H 13.960144 12.182607 11.890692 5.843229 3.488312 40 H 12.521691 11.278936 10.552414 4.848550 3.489127 41 H 10.100616 8.806548 8.111321 2.457409 5.644116 42 H 3.934461 3.309119 2.068723 4.954275 12.123424 43 H 4.151323 2.778082 2.083242 5.079174 12.380158 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481928 2.538632 0.000000 14 C 4.070876 3.611981 1.516217 0.000000 15 C 4.720399 4.144191 2.695961 1.568029 0.000000 16 C 5.116101 5.057278 3.898162 2.589647 1.478376 17 C 5.834067 5.739320 4.984111 3.819859 2.449499 18 C 6.396768 5.871454 5.300929 4.368287 2.816579 19 C 5.874109 4.961432 4.502989 3.884631 2.437680 20 C 4.942271 3.921708 3.176061 2.672462 1.468741 21 C 5.500242 4.800082 2.594257 1.467357 1.580395 22 C 6.622994 6.176984 3.871092 2.617110 2.687371 23 C 8.502927 8.397729 6.064537 4.789385 4.902356 24 C 8.808754 8.382776 6.024625 4.833282 4.740776 25 C 10.211153 9.655184 7.301401 6.185111 5.972670 26 C 11.292217 10.882418 8.499421 7.339250 7.181350 27 C 12.584874 12.072709 9.697339 8.585145 8.354918 28 C 12.902894 12.175627 9.859315 8.844169 8.507571 29 C 11.977552 11.100239 8.855153 7.920851 7.522617 30 C 10.613627 9.797191 7.528496 6.552869 6.197483 31 C 14.299350 13.510935 11.215771 10.236603 9.862958 32 H 1.080589 3.137197 4.464568 4.892090 5.500261 33 H 3.150964 1.079889 2.879937 4.054639 4.431511 34 H 5.195455 5.483880 4.174848 2.766727 2.218490 35 H 7.452609 6.918520 6.345356 5.378027 3.813726 36 H 5.973164 4.902599 2.750845 2.174911 2.208851 37 H 9.268210 9.315236 7.001958 5.728535 5.882085 38 H 11.217598 11.003680 8.618637 7.404142 7.350007 39 H 13.432579 13.013950 10.621375 9.482133 9.287145 40 H 12.407867 11.373686 9.223798 8.393313 7.924233 41 H 9.942425 8.981342 6.797581 5.919202 5.502519 42 H 4.148714 2.668300 1.085132 2.174787 2.907820 43 H 3.892979 3.180748 1.092709 2.117049 3.557992 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638990 3.743041 4.083677 3.662324 2.647692 22 C 3.118502 4.179507 4.711689 4.634076 3.879972 23 C 4.785102 5.670697 6.420055 6.697622 6.157700 24 C 4.861938 5.630239 6.080740 6.236844 5.774348 25 C 6.107150 6.701678 6.966650 7.141400 6.828172 26 C 7.154820 7.721388 8.096316 8.395813 8.118073 27 C 8.359794 8.825094 9.067504 9.361561 9.174390 28 C 8.657930 9.038352 9.058877 9.245265 9.130368 29 C 7.822408 8.191500 8.070613 8.128156 8.011247 30 C 6.521023 6.991180 6.966797 7.000793 6.782266 31 C 10.017392 10.326119 10.263319 10.451525 10.405929 32 H 5.663499 6.312440 7.000398 6.629523 5.798373 33 H 5.513559 6.102911 5.986012 4.898924 3.914106 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477833 4.397217 4.403819 3.725954 2.718604 37 H 5.620952 6.456389 7.292884 7.671621 7.171154 38 H 7.189894 7.817042 8.373466 8.753968 8.426115 39 H 9.206870 9.664352 9.977472 10.338863 10.161125 40 H 8.326500 8.617516 8.319989 8.282447 8.231937 41 H 5.995510 6.455087 6.287808 6.172222 5.937177 42 H 4.304686 5.236435 5.258286 4.251750 2.951550 43 H 4.680521 5.870298 6.284343 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615456 2.219634 1.365238 0.000000 25 C 4.864293 3.588324 2.539039 1.474583 0.000000 26 C 6.102828 4.727181 3.023613 2.507566 1.399438 27 C 7.283185 5.975517 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269107 2.794645 29 C 6.478542 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484442 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331452 7.342471 9.050906 9.478807 10.911657 33 H 5.010661 6.458466 8.786987 8.609240 9.786011 34 H 2.952327 3.073059 4.321934 4.696883 6.031574 35 H 4.930415 5.374504 6.848314 6.426026 7.132744 36 H 1.084756 2.125580 4.475312 3.907884 4.939798 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869495 5.064265 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457908 3.726152 4.039144 2.673909 2.143539 42 H 2.759940 4.148493 6.475197 6.207028 7.351439 43 H 3.058118 4.073785 6.035790 6.087841 7.361701 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717609 32 H 11.926122 13.247656 13.643674 12.776291 11.401874 33 H 11.074102 12.194449 12.175033 11.023323 9.775578 34 H 6.936891 8.213864 8.682485 7.986641 6.666512 35 H 8.197789 9.056207 8.980469 8.024370 7.046533 36 H 6.270704 7.329761 7.304833 6.205642 4.916484 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631925 9.740279 9.747635 8.640824 7.374792 43 H 8.487805 9.693685 9.917504 8.980647 7.666749 31 32 33 34 35 31 C 0.000000 32 H 15.054340 0.000000 33 H 13.461823 4.166409 0.000000 34 H 10.072768 5.610037 6.085740 0.000000 35 H 10.099256 8.022374 6.978623 4.187792 0.000000 36 H 8.618904 6.900809 4.882194 3.961369 5.185162 37 H 6.628382 9.737057 9.759617 5.032183 7.665989 38 H 4.579107 11.772863 11.295697 6.812348 8.525625 39 H 2.673611 14.052491 13.176715 8.981335 9.941112 40 H 2.673770 13.255142 11.196354 8.609947 8.218274 41 H 4.593537 10.782893 8.885342 6.287612 6.417425 42 H 11.050174 5.198668 2.576495 4.789663 6.249071 43 H 11.272957 4.796786 3.545900 4.768872 7.314009 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634062 2.243045 0.000000 39 H 8.333335 4.693583 2.450805 0.000000 40 H 6.514247 6.336645 4.950920 4.297965 0.000000 41 H 4.097776 4.789959 4.289936 4.949507 2.475359 42 H 2.495236 7.476679 8.882269 10.717202 8.887332 43 H 3.194529 6.906374 8.551548 10.578247 9.394862 41 42 43 41 H 0.000000 42 H 6.536315 0.000000 43 H 7.010417 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202179 0.0637650 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4143268546 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000012 0.000007 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1084. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1084. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2225 2132. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000995 0.000000051 -0.000000490 2 9 0.000000640 0.000001927 -0.000000453 3 9 0.000001241 -0.000000122 0.000000690 4 8 -0.000000449 0.000000035 -0.000000287 5 1 -0.000000377 0.000000035 -0.000000179 6 7 0.000000811 -0.000000109 0.000000388 7 7 0.000000199 -0.000000121 0.000000059 8 7 0.000000434 -0.000000399 0.000000466 9 7 -0.000000329 -0.000000230 -0.000000069 10 7 -0.000000618 -0.000000654 -0.000000242 11 6 0.000000363 0.000000030 0.000000184 12 6 0.000000836 -0.000000474 0.000000592 13 6 0.000000194 -0.000000639 0.000000359 14 6 -0.000000054 -0.000000230 0.000000108 15 6 0.000000651 0.000000373 0.000000065 16 6 0.000000300 0.000000948 -0.000000200 17 6 0.000000691 0.000001324 -0.000000201 18 6 0.000001333 0.000001274 0.000000132 19 6 0.000001543 0.000000800 0.000000414 20 6 0.000001176 0.000000308 0.000000382 21 6 0.000000181 -0.000000256 0.000000195 22 6 -0.000000343 -0.000000126 -0.000000098 23 6 -0.000001100 0.000000081 -0.000000616 24 6 -0.000000769 -0.000000127 -0.000000247 25 6 -0.000000715 -0.000000199 -0.000000239 26 6 -0.000001150 -0.000000097 -0.000000575 27 6 -0.000001172 -0.000000182 -0.000000435 28 6 -0.000000701 -0.000000450 -0.000000170 29 6 -0.000000219 -0.000000472 0.000000112 30 6 -0.000000251 -0.000000519 0.000000031 31 6 -0.000000697 -0.000000401 0.000000070 32 1 0.000000214 0.000000324 -0.000000041 33 1 0.000001223 -0.000000614 0.000000872 34 1 -0.000000101 0.000000908 -0.000000439 35 1 0.000001531 0.000001583 0.000000120 36 1 0.000000376 -0.000000560 0.000000412 37 1 -0.000001571 0.000000156 -0.000000809 38 1 -0.000001562 0.000000020 -0.000000747 39 1 -0.000001525 -0.000000126 -0.000000666 40 1 0.000000144 -0.000000670 0.000000341 41 1 0.000000123 -0.000000491 0.000000244 42 1 0.000000602 -0.000000866 0.000000625 43 1 -0.000000110 -0.000001043 0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001927 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000039 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= -1.09D-11 DEPred=-4.11D-11 R= 2.66D-01 Trust test= 2.66D-01 RLast= 7.60D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00268 0.00308 0.00428 0.00813 0.01031 Eigenvalues --- 0.01224 0.01536 0.01579 0.01695 0.01833 Eigenvalues --- 0.01876 0.01977 0.02049 0.02079 0.02116 Eigenvalues --- 0.02138 0.02170 0.02181 0.02195 0.02220 Eigenvalues --- 0.02228 0.02235 0.02288 0.02356 0.02448 Eigenvalues --- 0.02518 0.02571 0.02598 0.02658 0.02866 Eigenvalues --- 0.03655 0.03994 0.04478 0.05527 0.05656 Eigenvalues --- 0.05926 0.05988 0.06612 0.06732 0.07592 Eigenvalues --- 0.07793 0.08734 0.09194 0.10540 0.12677 Eigenvalues --- 0.13325 0.14750 0.15781 0.15896 0.15972 Eigenvalues --- 0.15999 0.16008 0.16023 0.16055 0.16134 Eigenvalues --- 0.16921 0.17851 0.20111 0.20946 0.21638 Eigenvalues --- 0.22027 0.22550 0.22913 0.23337 0.24014 Eigenvalues --- 0.24160 0.24367 0.24606 0.24683 0.24997 Eigenvalues --- 0.25274 0.25905 0.26350 0.27711 0.28602 Eigenvalues --- 0.29581 0.29836 0.31049 0.32001 0.32468 Eigenvalues --- 0.33173 0.33967 0.34509 0.35055 0.35165 Eigenvalues --- 0.35349 0.35392 0.35431 0.35480 0.35547 Eigenvalues --- 0.35616 0.35753 0.35890 0.36009 0.36060 Eigenvalues --- 0.36157 0.36266 0.36754 0.41024 0.42480 Eigenvalues --- 0.42758 0.44233 0.44610 0.46058 0.46790 Eigenvalues --- 0.46922 0.48184 0.48413 0.49392 0.50116 Eigenvalues --- 0.51326 0.51824 0.52475 0.52836 0.53944 Eigenvalues --- 0.55489 0.56749 0.57246 0.59526 0.60788 Eigenvalues --- 0.65020 0.67703 1.42866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-3.21384073D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67764007D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001941 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 -0.00000 0.00000 0.00000 0.00000 2.54103 R4 2.55793 -0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 0.00000 0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 -0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 -0.00000 0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96315 -0.00000 0.00000 -0.00000 -0.00000 2.96314 R22 2.77290 0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 -0.00000 0.00000 -0.00000 -0.00000 2.77552 R25 2.98651 0.00000 0.00000 0.00000 0.00000 2.98652 R26 2.54025 0.00000 0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 0.00000 0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 0.00000 0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 -0.00000 0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 -0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 -0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 0.00000 0.00000 2.70926 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 -0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79617 0.00000 0.00000 -0.00000 -0.00000 1.79617 A5 1.90787 -0.00000 0.00000 -0.00000 -0.00000 1.90787 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99788 0.00000 0.00000 0.00000 0.00000 1.99788 A10 2.15941 -0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 -0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88966 0.00000 0.00000 0.00000 0.00000 1.88966 A17 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A18 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A19 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A20 1.90505 -0.00000 0.00000 -0.00000 -0.00000 1.90505 A21 1.97114 0.00000 0.00000 0.00000 0.00000 1.97115 A22 2.00502 0.00000 0.00000 0.00000 0.00000 2.00502 A23 2.00656 -0.00000 0.00000 0.00000 0.00000 2.00656 A24 2.12703 -0.00000 0.00000 -0.00000 -0.00000 2.12703 A25 2.10828 -0.00000 0.00000 -0.00000 -0.00000 2.10828 A26 2.03169 0.00000 0.00000 0.00000 0.00000 2.03169 A27 2.15129 -0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94695 0.00000 0.00000 -0.00000 -0.00000 1.94695 A29 2.08076 -0.00000 0.00000 -0.00000 -0.00000 2.08076 A30 2.10293 -0.00000 0.00000 0.00000 0.00000 2.10293 A31 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A32 2.08294 0.00000 0.00000 -0.00000 -0.00000 2.08294 A33 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10749 0.00000 0.00000 0.00000 0.00000 2.10749 A35 2.07241 0.00000 0.00000 0.00000 0.00000 2.07241 A36 2.08697 -0.00000 0.00000 -0.00000 -0.00000 2.08697 A37 2.03479 0.00000 0.00000 -0.00000 -0.00000 2.03479 A38 2.06154 -0.00000 0.00000 0.00000 0.00000 2.06154 A39 2.17201 -0.00000 0.00000 -0.00000 -0.00000 2.17201 A40 2.12803 -0.00000 0.00000 0.00000 0.00000 2.12803 A41 2.05346 0.00000 0.00000 0.00000 0.00000 2.05346 A42 2.11350 -0.00000 0.00000 0.00000 0.00000 2.11350 A43 2.10873 0.00000 0.00000 -0.00000 -0.00000 2.10873 A44 2.18929 0.00000 0.00000 0.00000 0.00000 2.18929 A45 2.02629 -0.00000 0.00000 0.00000 0.00000 2.02629 A46 2.14644 0.00000 0.00000 -0.00000 -0.00000 2.14644 A47 1.92981 -0.00000 0.00000 -0.00000 -0.00000 1.92981 A48 1.94080 0.00000 0.00000 0.00000 0.00000 1.94080 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19489 0.00000 0.00000 -0.00000 -0.00000 2.19489 A51 2.09906 -0.00000 0.00000 0.00000 0.00000 2.09906 A52 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A53 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A54 2.24915 -0.00000 0.00000 -0.00000 -0.00000 2.24915 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07772 -0.00000 0.00000 -0.00000 -0.00000 2.07772 A57 2.21202 0.00000 0.00000 0.00000 0.00000 2.21202 A58 2.12018 0.00000 0.00000 0.00000 0.00000 2.12018 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07434 -0.00000 0.00000 -0.00000 -0.00000 2.07434 A61 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A62 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A67 2.09400 -0.00000 0.00000 -0.00000 -0.00000 2.09400 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09528 0.00000 0.00000 -0.00000 -0.00000 2.09528 A70 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A71 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A72 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 0.00000 0.00000 0.00000 2.07645 A75 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A76 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A77 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00920 -0.00000 0.00000 -0.00000 -0.00000 0.00920 D2 3.12517 0.00000 0.00000 -0.00000 -0.00000 3.12517 D3 -0.00783 0.00000 0.00000 0.00000 0.00000 -0.00783 D4 3.14005 -0.00000 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-0.00000 -2.56368 D41 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 D42 -0.07523 -0.00000 0.00000 0.00000 0.00000 -0.07522 D43 0.10053 -0.00000 0.00000 -0.00000 -0.00000 0.10053 D44 2.67384 -0.00000 0.00000 -0.00000 -0.00000 2.67384 D45 -2.36174 -0.00000 0.00000 -0.00000 -0.00000 -2.36174 D46 0.21157 -0.00000 0.00000 0.00000 0.00000 0.21157 D47 -2.85262 -0.00000 0.00000 -0.00001 -0.00001 -2.85263 D48 0.30341 -0.00000 0.00000 -0.00001 -0.00001 0.30341 D49 -0.25728 -0.00000 0.00000 -0.00000 -0.00000 -0.25728 D50 2.89876 0.00000 0.00000 -0.00000 -0.00000 2.89876 D51 2.32186 -0.00000 0.00000 -0.00001 -0.00001 2.32185 D52 -0.80529 -0.00000 0.00000 -0.00001 -0.00001 -0.80530 D53 0.03045 0.00000 0.00000 0.00001 0.00001 0.03046 D54 3.04216 0.00000 0.00000 0.00001 0.00001 3.04216 D55 -2.52106 -0.00000 0.00000 0.00000 0.00000 -2.52106 D56 0.49064 0.00000 0.00000 0.00000 0.00000 0.49064 D57 1.19108 0.00000 0.00000 0.00001 0.00001 1.19109 D58 -2.08040 0.00000 0.00000 0.00001 0.00001 -2.08039 D59 -0.21496 0.00000 0.00000 0.00000 0.00000 -0.21495 D60 -2.56676 0.00000 0.00000 0.00000 0.00000 -2.56676 D61 2.31334 0.00000 0.00000 -0.00000 -0.00000 2.31334 D62 -0.03846 0.00000 0.00000 -0.00000 -0.00000 -0.03847 D63 3.13311 0.00000 0.00000 0.00000 0.00000 3.13312 D64 -0.20402 0.00000 0.00000 0.00000 0.00000 -0.20402 D65 -0.02306 0.00000 0.00000 0.00000 0.00000 -0.02306 D66 2.92299 -0.00000 0.00000 0.00000 0.00000 2.92299 D67 -2.84909 -0.00000 0.00000 0.00000 0.00000 -2.84909 D68 0.46852 0.00000 0.00000 0.00000 0.00000 0.46852 D69 0.48412 0.00000 0.00000 0.00000 0.00000 0.48412 D70 -2.48146 0.00000 0.00000 0.00000 0.00000 -2.48146 D71 -0.25695 -0.00000 0.00000 -0.00000 -0.00000 -0.25695 D72 2.69625 -0.00000 0.00000 -0.00000 -0.00000 2.69625 D73 2.76717 0.00000 0.00000 -0.00000 -0.00000 2.76717 D74 -0.24004 -0.00000 0.00000 -0.00000 -0.00000 -0.24004 D75 -0.09102 0.00000 0.00000 0.00002 0.00002 -0.09101 D76 3.02346 0.00000 0.00000 0.00002 0.00002 3.02347 D77 1.24799 0.00000 0.00000 0.00002 0.00002 1.24801 D78 -1.92071 0.00000 0.00000 0.00002 0.00002 -1.92070 D79 -2.68764 0.00000 0.00000 0.00002 0.00002 -2.68763 D80 0.42684 0.00000 0.00000 0.00001 0.00001 0.42685 D81 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D82 -3.13557 -0.00000 0.00000 -0.00000 -0.00000 -3.13557 D83 3.13996 0.00000 0.00000 -0.00000 -0.00000 3.13995 D84 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D85 3.14105 -0.00000 0.00000 -0.00001 -0.00001 3.14104 D86 -0.00056 -0.00000 0.00000 -0.00001 -0.00001 -0.00057 D87 -0.00126 -0.00000 0.00000 -0.00001 -0.00001 -0.00127 D88 3.14032 -0.00000 0.00000 -0.00001 -0.00001 3.14031 D89 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D90 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D91 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D92 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D93 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D94 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D95 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D96 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D98 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D100 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D101 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D103 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D104 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.382640D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733247 5.276114 7.319205 2 9 0 -1.124130 7.878289 3.771821 3 9 0 3.834244 9.718504 3.961286 4 8 0 3.139168 5.677385 4.877618 5 1 0 3.376283 5.429702 3.957921 6 7 0 5.318371 7.406723 0.969491 7 7 0 4.494912 6.002088 2.518939 8 7 0 4.996977 7.113142 3.110075 9 7 0 2.017021 7.547524 8.471826 10 7 0 -0.448334 9.374277 15.437621 11 6 0 4.707980 6.228369 1.237036 12 6 0 5.478144 7.936524 2.169337 13 6 0 4.934102 7.260022 4.554923 14 6 0 3.530495 6.987240 5.059298 15 6 0 2.380846 8.044488 4.920571 16 6 0 1.044650 7.520217 4.566572 17 6 0 0.090938 8.347742 4.105459 18 6 0 0.283532 9.778263 4.193650 19 6 0 1.558993 10.217535 4.182530 20 6 0 2.589622 9.395837 4.384409 21 6 0 3.039702 7.615081 6.291399 22 6 0 2.290614 6.927851 7.363302 23 6 0 1.090217 5.482061 8.895661 24 6 0 1.333295 6.743644 9.357390 25 6 0 0.942629 7.293546 10.668641 26 6 0 0.246509 6.522491 11.606362 27 6 0 -0.113364 7.052200 12.832509 28 6 0 0.221008 8.374225 13.142795 29 6 0 0.916140 9.154771 12.215194 30 6 0 1.270885 8.614302 10.991156 31 6 0 -0.149431 8.927599 14.412438 32 1 0 4.413030 5.519290 0.476848 33 1 0 5.925050 8.892368 2.399113 34 1 0 0.837725 6.466651 4.694955 35 1 0 -0.579329 10.398504 4.430189 36 1 0 3.646779 8.420243 6.691235 37 1 0 0.580703 4.667193 9.387371 38 1 0 -0.020475 5.496274 11.382982 39 1 0 -0.652425 6.446786 13.551763 40 1 0 1.175119 10.179317 12.455957 41 1 0 1.809273 9.212541 10.267215 42 1 0 5.278840 8.256597 4.810863 43 1 0 5.595448 6.522478 5.016076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245937 0.000000 3 F 5.951860 5.292236 0.000000 4 O 2.845870 4.923665 4.201600 0.000000 5 H 3.744514 5.126785 4.313185 0.981536 0.000000 6 N 7.596807 7.041395 4.061749 4.797186 4.075664 7 N 5.585373 6.055037 4.040866 2.739862 1.910400 8 N 5.634127 6.204137 2.977318 2.938888 2.485853 9 N 2.562883 5.662711 5.325451 4.204161 5.167989 10 N 9.352161 11.780729 12.254192 11.749504 12.726778 11 C 6.837295 6.569694 4.512871 4.002324 3.132811 12 C 6.900954 6.794216 3.014788 4.231938 3.728406 13 C 4.671469 6.139843 2.757939 2.414676 2.476547 14 C 3.356372 4.910917 2.959341 1.379081 1.913828 15 C 3.719775 3.692168 2.415558 2.485976 2.958834 16 C 3.617617 2.337403 3.602870 2.807096 3.190176 17 C 4.739224 1.344653 3.988998 4.125378 4.396614 18 C 5.669225 2.401948 3.558809 5.043776 5.341410 19 C 5.855488 3.583281 2.339818 4.857270 5.126046 20 C 5.130158 4.058346 1.353599 3.791061 4.065828 21 C 2.869491 4.873915 3.238072 2.400695 3.214699 22 C 1.743800 5.046043 4.663073 2.909009 3.875532 23 C 1.714968 6.074453 7.058696 4.514535 5.441518 24 C 2.543188 6.206846 6.649997 4.946356 5.920685 25 C 3.989215 7.223541 7.696134 6.400993 7.377693 26 C 4.705695 8.068263 9.029591 7.372766 8.335966 27 C 6.079554 9.154242 10.069329 8.703412 9.673079 28 C 6.767523 9.480006 9.958045 9.170701 10.148295 29 C 6.299394 8.779673 8.772692 8.418676 9.386747 30 C 4.984025 7.641767 7.563672 7.035006 8.002548 31 C 8.197059 10.736565 11.212571 10.596771 11.574233 32 H 7.352429 6.861623 5.487231 4.584157 3.633282 33 H 7.406471 7.252836 2.737583 4.923438 4.573418 34 H 3.017619 2.587232 4.482404 2.439866 2.839500 35 H 6.319280 2.661154 4.490200 6.026307 6.368587 36 H 3.733832 5.619454 3.028736 3.327183 4.060481 37 H 2.444679 6.689693 8.095904 5.282433 6.154317 38 H 4.431512 8.051200 9.368438 7.234356 8.165410 39 H 6.775448 9.895402 11.082039 9.497840 10.454987 40 H 7.123141 9.273376 8.913065 9.030842 9.981011 41 H 4.918537 7.250878 6.642382 6.581315 7.521475 42 H 5.267475 6.497750 2.223918 3.351864 3.512631 43 H 4.666307 6.967002 3.798553 2.601282 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197791 6.630625 6.149570 0.000000 10 N 15.698820 14.237264 13.665012 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830940 15.431816 12 C 1.321305 2.197955 1.339576 7.200838 14.602658 13 C 3.608948 2.433211 1.453655 4.892254 12.323709 14 C 4.483190 2.890337 2.442518 3.774900 11.368316 15 C 4.964558 3.795855 3.315034 3.604269 10.971824 16 C 5.587179 4.289735 4.231783 4.024583 11.128623 17 C 6.168133 5.235850 5.155991 4.838937 11.391333 18 C 6.431875 5.899143 5.522099 5.126790 11.275003 19 C 5.688340 5.399737 4.754698 5.073147 11.463748 20 C 4.802532 4.315975 3.553869 4.522291 11.463121 21 C 5.792966 4.353256 3.768779 2.409295 9.945579 22 C 7.090660 5.402206 5.044668 1.299105 8.870257 23 C 9.187262 7.247411 7.169115 2.303202 7.766191 24 C 9.310067 7.570346 7.251761 1.377653 6.860295 25 C 10.641121 8.983554 8.579174 2.458622 5.385850 26 C 11.817304 10.044950 9.752062 3.743089 4.826389 27 C 13.052227 11.344985 10.983853 4.878467 3.505832 28 C 13.232857 11.694427 11.182830 5.072184 2.591206 29 C 12.202507 10.805758 10.184532 4.219951 3.506281 30 C 10.875393 9.433794 8.845829 2.835799 4.827456 31 C 14.591873 13.099002 12.550744 6.472170 1.157525 32 H 2.150521 2.099984 3.132929 8.589195 16.196250 33 H 2.149191 3.226975 2.128950 7.345689 14.520845 34 H 5.902458 4.280875 4.497686 4.101681 11.203263 35 H 7.463917 6.980636 6.605414 5.586050 11.055757 36 H 6.046470 4.896413 4.044287 2.566760 9.704607 37 H 10.040480 8.017377 8.055470 3.346273 7.734409 38 H 11.857229 9.960714 9.809693 4.102906 5.626906 39 H 13.960139 12.182613 11.890696 5.843229 3.488312 40 H 12.521690 11.278945 10.552419 4.848549 3.489127 41 H 10.100615 8.806557 8.111324 2.457409 5.644116 42 H 3.934462 3.309119 2.068723 4.954281 12.123437 43 H 4.151327 2.778072 2.083241 5.079179 12.380171 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070878 3.611973 1.516218 0.000000 15 C 4.720411 4.144177 2.695960 1.568029 0.000000 16 C 5.116119 5.057264 3.898163 2.589647 1.478376 17 C 5.834095 5.739308 4.984113 3.819860 2.449499 18 C 6.396801 5.871443 5.300930 4.368287 2.816579 19 C 5.874139 4.961422 4.502990 3.884631 2.437680 20 C 4.942292 3.921696 3.176061 2.672463 1.468741 21 C 5.500247 4.800075 2.594257 1.467357 1.580396 22 C 6.622996 6.176977 3.871093 2.617111 2.687370 23 C 8.502925 8.397721 6.064537 4.789384 4.902356 24 C 8.808755 8.382770 6.024628 4.833282 4.740771 25 C 10.211154 9.655180 7.301407 6.185112 5.972662 26 C 11.292217 10.882414 8.499428 7.339251 7.181341 27 C 12.584874 12.072706 9.697347 8.585147 8.354907 28 C 12.902896 12.175625 9.859323 8.844171 8.507561 29 C 11.977556 11.100237 8.855160 7.920852 7.522607 30 C 10.613631 9.797188 7.528501 6.552870 6.197475 31 C 14.299353 13.510934 11.215780 10.236604 9.862946 32 H 1.080589 3.137197 4.464567 4.892095 5.500280 33 H 3.150964 1.079889 2.879939 4.054626 4.431482 34 H 5.195465 5.483864 4.174848 2.766726 2.218490 35 H 7.452643 6.918510 6.345356 5.378026 3.813725 36 H 5.973169 4.902595 2.750844 2.174911 2.208852 37 H 9.268206 9.315228 7.001957 5.728534 5.882086 38 H 11.217596 11.003675 8.618644 7.404143 7.349999 39 H 13.432579 13.013947 10.621383 9.482135 9.287134 40 H 12.407872 11.373684 9.223805 8.393314 7.924223 41 H 9.942430 8.981339 6.797585 5.919203 5.502512 42 H 4.148715 2.668300 1.085132 2.174787 2.907816 43 H 3.892974 3.180756 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378497 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743038 4.083673 3.662322 2.647693 22 C 3.118498 4.179499 4.711680 4.634070 3.879970 23 C 4.785099 5.670690 6.420047 6.697617 6.157699 24 C 4.861925 5.630218 6.080717 6.236829 5.774342 25 C 6.107131 6.701647 6.966616 7.141377 6.828162 26 C 7.154798 7.721353 8.096278 8.395788 8.118060 27 C 8.359770 8.825054 9.067460 9.361531 9.174376 28 C 8.657905 9.038311 9.058831 9.245234 9.130353 29 C 7.822385 8.191463 8.070570 8.128126 8.011233 30 C 6.521003 6.991148 6.966760 7.000767 6.782254 31 C 10.017366 10.326075 10.263269 10.451491 10.405913 32 H 5.663527 6.312483 7.000445 6.629564 5.798402 33 H 5.513527 6.102876 5.985976 4.898888 3.914072 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181819 1.088659 2.160210 3.324107 36 H 3.477832 4.397214 4.403814 3.725951 2.718604 37 H 5.620952 6.456385 7.292879 7.671618 7.171155 38 H 7.189873 7.817008 8.373430 8.753944 8.426103 39 H 9.206845 9.664310 9.977426 10.338832 10.161110 40 H 8.326478 8.617478 8.319945 8.282416 8.231923 41 H 5.995493 6.455059 6.287775 6.172199 5.937166 42 H 4.304684 5.236432 5.258282 4.251746 2.951546 43 H 4.680523 5.870301 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615456 2.219634 1.365238 0.000000 25 C 4.864294 3.588323 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975517 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211362 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331459 7.342475 9.050905 9.478810 10.911660 33 H 5.010647 6.458454 8.786976 8.609230 9.786003 34 H 2.952326 3.073055 4.321932 4.696872 6.031558 35 H 4.930409 5.374492 6.848302 6.425997 7.132700 36 H 1.084756 2.125581 4.475312 3.907886 4.939802 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869495 5.064266 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457908 3.726152 4.039144 2.673909 2.143539 42 H 2.759940 4.148495 6.475198 6.207033 7.351447 43 H 3.058115 4.073785 6.035789 6.087846 7.361709 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384276 0.000000 31 C 3.716904 2.452468 1.433680 2.452534 3.717610 32 H 11.926122 13.247657 13.643677 12.776296 11.401879 33 H 11.074095 12.194442 12.175027 11.023316 9.775570 34 H 6.936872 8.213843 8.682464 7.986622 6.666496 35 H 8.197740 9.056150 8.980409 8.024314 7.046485 36 H 6.270708 7.329766 7.304838 6.205647 4.916488 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631934 9.740290 9.747646 8.640833 7.374800 43 H 8.487815 9.693697 9.917516 8.980656 7.666756 31 32 33 34 35 31 C 0.000000 32 H 15.054344 0.000000 33 H 13.461817 4.166409 0.000000 34 H 10.072746 5.610056 6.085711 0.000000 35 H 10.099191 8.022424 6.978586 4.187793 0.000000 36 H 8.618909 6.900817 4.882185 3.961368 5.185155 37 H 6.628383 9.737054 9.759606 5.032184 7.665980 38 H 4.579107 11.772861 11.295690 6.812330 8.525579 39 H 2.673612 14.052491 13.176709 8.981314 9.941053 40 H 2.673770 13.255149 11.196347 8.609929 8.218217 41 H 4.593538 10.782900 8.885334 6.287598 6.417383 42 H 11.050186 5.198669 2.576495 4.789661 6.249066 43 H 11.272970 4.796779 3.545915 4.768875 7.314008 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634066 2.243046 0.000000 39 H 8.333339 4.693583 2.450805 0.000000 40 H 6.514251 6.336645 4.950920 4.297965 0.000000 41 H 4.097779 4.789959 4.289936 4.949507 2.475359 42 H 2.495236 7.476680 8.882278 10.717214 8.887342 43 H 3.194523 6.906372 8.551559 10.578261 9.394871 41 42 43 41 H 0.000000 42 H 6.536321 0.000000 43 H 7.010421 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202183 0.0637651 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4145876207 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000009 -0.000004 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1465. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1770 1270. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3195. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3120 508. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001024 0.000000091 -0.000000533 2 9 0.000000557 0.000001903 -0.000000515 3 9 0.000001546 -0.000000037 0.000000601 4 8 -0.000000382 -0.000000024 -0.000000268 5 1 -0.000000425 0.000000084 -0.000000160 6 7 0.000001040 -0.000000060 0.000000545 7 7 -0.000000125 -0.000000026 0.000000058 8 7 0.000000453 -0.000000413 0.000000205 9 7 -0.000000196 -0.000000294 -0.000000014 10 7 -0.000000657 -0.000000529 0.000000040 11 6 0.000000285 -0.000000064 0.000000191 12 6 0.000000992 -0.000000392 0.000000639 13 6 0.000000280 -0.000000629 0.000000356 14 6 -0.000000010 -0.000000241 0.000000201 15 6 0.000000392 0.000000234 0.000000134 16 6 0.000000375 0.000000932 -0.000000193 17 6 0.000000918 0.000001255 -0.000000100 18 6 0.000001408 0.000001371 0.000000088 19 6 0.000001451 0.000000766 0.000000372 20 6 0.000000849 0.000000224 0.000000547 21 6 0.000000110 -0.000000166 0.000000036 22 6 -0.000000395 -0.000000115 -0.000000050 23 6 -0.000001199 0.000000057 -0.000000583 24 6 -0.000000684 -0.000000092 -0.000000369 25 6 -0.000000723 -0.000000228 -0.000000265 26 6 -0.000001187 -0.000000129 -0.000000477 27 6 -0.000001132 -0.000000087 -0.000000387 28 6 -0.000000687 -0.000000369 -0.000000096 29 6 -0.000000296 -0.000000565 0.000000208 30 6 -0.000000265 -0.000000395 0.000000065 31 6 -0.000000598 -0.000000650 -0.000000433 32 1 0.000000164 0.000000319 -0.000000053 33 1 0.000001259 -0.000000735 0.000000850 34 1 -0.000000097 0.000001014 -0.000000430 35 1 0.000001506 0.000001564 0.000000066 36 1 0.000000375 -0.000000559 0.000000434 37 1 -0.000001583 0.000000160 -0.000000805 38 1 -0.000001545 0.000000002 -0.000000753 39 1 -0.000001492 -0.000000134 -0.000000682 40 1 0.000000142 -0.000000680 0.000000319 41 1 0.000000102 -0.000000497 0.000000231 42 1 0.000000633 -0.000000831 0.000000642 43 1 -0.000000136 -0.000001037 0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001903 RMS 0.000000658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000067 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=-1.38D-11 R=-1.12D+00 Trust test=-1.12D+00 RLast= 8.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00268 0.00308 0.00428 0.00813 0.01031 Eigenvalues --- 0.01224 0.01536 0.01579 0.01695 0.01833 Eigenvalues --- 0.01876 0.01977 0.02049 0.02079 0.02116 Eigenvalues --- 0.02138 0.02170 0.02181 0.02195 0.02220 Eigenvalues --- 0.02228 0.02235 0.02288 0.02356 0.02448 Eigenvalues --- 0.02518 0.02571 0.02598 0.02658 0.02866 Eigenvalues --- 0.03655 0.03994 0.04478 0.05527 0.05656 Eigenvalues --- 0.05926 0.05988 0.06612 0.06732 0.07592 Eigenvalues --- 0.07793 0.08734 0.09194 0.10540 0.12677 Eigenvalues --- 0.13325 0.14750 0.15781 0.15896 0.15972 Eigenvalues --- 0.15999 0.16008 0.16023 0.16055 0.16134 Eigenvalues --- 0.16921 0.17851 0.20111 0.20946 0.21638 Eigenvalues --- 0.22027 0.22550 0.22913 0.23337 0.24014 Eigenvalues --- 0.24160 0.24367 0.24606 0.24683 0.24997 Eigenvalues --- 0.25274 0.25905 0.26350 0.27711 0.28602 Eigenvalues --- 0.29581 0.29836 0.31049 0.32001 0.32468 Eigenvalues --- 0.33173 0.33967 0.34509 0.35055 0.35165 Eigenvalues --- 0.35349 0.35392 0.35431 0.35480 0.35547 Eigenvalues --- 0.35616 0.35753 0.35890 0.36009 0.36060 Eigenvalues --- 0.36157 0.36266 0.36754 0.41024 0.42480 Eigenvalues --- 0.42758 0.44233 0.44610 0.46058 0.46790 Eigenvalues --- 0.46922 0.48184 0.48413 0.49392 0.50116 Eigenvalues --- 0.51326 0.51824 0.52475 0.52836 0.53944 Eigenvalues --- 0.55489 0.56749 0.57246 0.59526 0.60788 Eigenvalues --- 0.65020 0.67703 1.42866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-8.44222758D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67763994D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002887 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 -0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 -0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 -0.00000 0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 -0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96314 0.00000 0.00000 0.00000 0.00000 2.96315 R22 2.77290 -0.00000 0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 -0.00000 0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 -0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98652 -0.00000 0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 -0.00000 0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 0.00000 0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 -0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 0.00000 0.00000 0.00000 0.00000 2.05727 R31 2.51989 0.00000 0.00000 0.00000 0.00000 2.51989 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64456 0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 -0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 -0.00000 0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 -0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86979 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79617 -0.00000 0.00000 0.00000 0.00000 1.79617 A5 1.90787 0.00000 0.00000 0.00000 0.00000 1.90787 A6 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 -0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 -0.00000 0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93104 0.00000 0.00000 -0.00000 -0.00000 1.93104 A16 1.88966 -0.00000 0.00000 -0.00000 -0.00000 1.88966 A17 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A18 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A19 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87387 A20 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A21 1.97115 -0.00000 0.00000 -0.00000 -0.00000 1.97114 A22 2.00502 -0.00000 0.00000 -0.00000 -0.00000 2.00502 A23 2.00656 0.00000 0.00000 -0.00000 -0.00000 2.00656 A24 2.12703 0.00000 0.00000 0.00000 0.00000 2.12703 A25 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A26 2.03169 -0.00000 0.00000 -0.00000 -0.00000 2.03169 A27 2.15129 0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94695 -0.00000 0.00000 0.00000 0.00000 1.94695 A29 2.08076 0.00000 0.00000 0.00000 0.00000 2.08076 A30 2.10293 0.00000 0.00000 -0.00000 -0.00000 2.10293 A31 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A32 2.08294 -0.00000 0.00000 0.00000 0.00000 2.08294 A33 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10749 -0.00000 0.00000 -0.00000 -0.00000 2.10749 A35 2.07241 -0.00000 0.00000 -0.00000 -0.00000 2.07241 A36 2.08697 0.00000 0.00000 0.00000 0.00000 2.08697 A37 2.03479 -0.00000 0.00000 0.00000 0.00000 2.03479 A38 2.06154 -0.00000 0.00000 -0.00000 -0.00000 2.06153 A39 2.17201 0.00000 0.00000 0.00000 0.00000 2.17201 A40 2.12803 -0.00000 0.00000 -0.00000 -0.00000 2.12803 A41 2.05346 0.00000 0.00000 -0.00000 -0.00000 2.05346 A42 2.11350 -0.00000 0.00000 -0.00000 -0.00000 2.11350 A43 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A44 2.18929 -0.00000 0.00000 -0.00000 -0.00000 2.18929 A45 2.02629 0.00000 0.00000 0.00000 0.00000 2.02629 A46 2.14644 0.00000 0.00000 0.00000 0.00000 2.14644 A47 1.92981 0.00000 0.00000 0.00000 0.00000 1.92981 A48 1.94080 -0.00000 0.00000 -0.00000 -0.00000 1.94080 A49 1.98896 0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19489 -0.00000 0.00000 0.00000 0.00000 2.19489 A51 2.09906 0.00000 0.00000 -0.00000 -0.00000 2.09906 A52 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A53 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A54 2.24915 -0.00000 0.00000 0.00000 0.00000 2.24915 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 A57 2.21202 -0.00000 0.00000 -0.00000 -0.00000 2.21202 A58 2.12018 -0.00000 0.00000 0.00000 0.00000 2.12018 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07434 -0.00000 0.00000 -0.00000 -0.00000 2.07434 A61 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A62 2.10157 -0.00000 0.00000 -0.00000 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-0.21496 D60 -2.56676 -0.00000 0.00000 -0.00000 -0.00000 -2.56676 D61 2.31334 0.00000 0.00000 0.00000 0.00000 2.31334 D62 -0.03847 -0.00000 0.00000 0.00000 0.00000 -0.03846 D63 3.13312 -0.00000 0.00000 -0.00000 -0.00000 3.13311 D64 -0.20402 -0.00000 0.00000 -0.00000 -0.00000 -0.20402 D65 -0.02306 -0.00000 0.00000 -0.00000 -0.00000 -0.02306 D66 2.92299 0.00000 0.00000 -0.00000 -0.00000 2.92299 D67 -2.84909 0.00000 0.00000 -0.00000 -0.00000 -2.84909 D68 0.46852 0.00000 0.00000 -0.00000 -0.00000 0.46851 D69 0.48412 -0.00000 0.00000 -0.00000 -0.00000 0.48412 D70 -2.48146 -0.00000 0.00000 -0.00000 -0.00000 -2.48146 D71 -0.25695 0.00000 0.00000 0.00000 0.00000 -0.25695 D72 2.69625 0.00000 0.00000 0.00000 0.00000 2.69625 D73 2.76717 -0.00000 0.00000 0.00000 0.00000 2.76717 D74 -0.24004 0.00000 0.00000 0.00000 0.00000 -0.24004 D75 -0.09101 0.00000 0.00000 -0.00002 -0.00002 -0.09103 D76 3.02347 -0.00000 0.00000 -0.00002 -0.00002 3.02345 D77 1.24801 -0.00000 0.00000 -0.00002 -0.00002 1.24798 D78 -1.92070 -0.00000 0.00000 -0.00002 -0.00002 -1.92072 D79 -2.68763 0.00000 0.00000 -0.00002 -0.00002 -2.68765 D80 0.42685 -0.00000 0.00000 -0.00002 -0.00002 0.42683 D81 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D82 -3.13557 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13996 D84 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D85 3.14104 0.00000 0.00000 0.00003 0.00003 3.14107 D86 -0.00057 0.00000 0.00000 0.00003 0.00003 -0.00054 D87 -0.00127 0.00000 0.00000 0.00003 0.00003 -0.00124 D88 3.14031 0.00000 0.00000 0.00003 0.00003 3.14034 D89 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D90 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D91 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D92 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D93 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D94 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D95 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D96 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D98 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D100 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D101 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D103 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D104 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D105 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 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 0.000142 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.151127D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733205 5.276127 7.319195 2 9 0 -1.124122 7.878271 3.771767 3 9 0 3.834245 9.718499 3.961291 4 8 0 3.139163 5.677384 4.877626 5 1 0 3.376266 5.429707 3.957925 6 7 0 5.318410 7.406727 0.969509 7 7 0 4.494882 6.002114 2.518939 8 7 0 4.996979 7.113147 3.110087 9 7 0 2.017013 7.547526 8.471830 10 7 0 -0.448295 9.374267 15.437644 11 6 0 4.707973 6.228394 1.237040 12 6 0 5.478187 7.936516 2.169360 13 6 0 4.934098 7.260021 4.554936 14 6 0 3.530488 6.987240 5.059304 15 6 0 2.380837 8.044486 4.920565 16 6 0 1.044647 7.520210 4.566552 17 6 0 0.090940 8.347730 4.105419 18 6 0 0.283529 9.778252 4.193602 19 6 0 1.558989 10.217528 4.182498 20 6 0 2.589617 9.395832 4.384397 21 6 0 3.039684 7.615086 6.291398 22 6 0 2.290593 6.927857 7.363300 23 6 0 1.090183 5.482072 8.895655 24 6 0 1.333281 6.743649 9.357391 25 6 0 0.942627 7.293547 10.668648 26 6 0 0.246534 6.522484 11.606381 27 6 0 -0.113330 7.052189 12.832532 28 6 0 0.221028 8.374220 13.142811 29 6 0 0.916135 9.154774 12.215199 30 6 0 1.270870 8.614309 10.991156 31 6 0 -0.149401 8.927590 14.412457 32 1 0 4.413007 5.519329 0.476845 33 1 0 5.925126 8.892342 2.399147 34 1 0 0.837721 6.466645 4.694940 35 1 0 -0.579337 10.398492 4.430122 36 1 0 3.646756 8.420250 6.691235 37 1 0 0.580659 4.667208 9.387361 38 1 0 -0.020436 5.496262 11.383007 39 1 0 -0.652371 6.446769 13.551796 40 1 0 1.175103 10.179324 12.455956 41 1 0 1.809240 9.212554 10.267206 42 1 0 5.278838 8.256594 4.810881 43 1 0 5.595438 6.522473 5.016090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245924 0.000000 3 F 5.951853 5.292236 0.000000 4 O 2.845871 4.923661 4.201598 0.000000 5 H 3.744512 5.126755 4.313177 0.981536 0.000000 6 N 7.596819 7.041394 4.061748 4.797200 4.075679 7 N 5.585371 6.054977 4.040834 2.739859 1.910401 8 N 5.634132 6.204121 2.977307 2.938893 2.485862 9 N 2.562883 5.662748 5.325450 4.204159 5.167985 10 N 9.352161 11.780807 12.254196 11.749501 12.726774 11 C 6.837299 6.569648 4.512846 4.002330 3.132820 12 C 6.900968 6.794232 3.014801 4.231952 3.728422 13 C 4.671474 6.139838 2.757935 2.414676 2.476552 14 C 3.356373 4.910915 2.959337 1.379081 1.913826 15 C 3.719767 3.692168 2.415558 2.485976 2.958822 16 C 3.617605 2.337402 3.602870 2.807094 3.190153 17 C 4.739212 1.344653 3.988998 4.125375 4.396587 18 C 5.669217 2.401948 3.558809 5.043774 5.341387 19 C 5.855481 3.583282 2.339818 4.857269 5.126027 20 C 5.130151 4.058346 1.353599 3.791060 4.065814 21 C 2.869491 4.873919 3.238066 2.400695 3.214696 22 C 1.743800 5.046056 4.663069 2.909008 3.875529 23 C 1.714968 6.074466 7.058692 4.514534 5.441516 24 C 2.543188 6.206882 6.649996 4.946355 5.920681 25 C 3.989215 7.223595 7.696134 6.400991 7.377690 26 C 4.705695 8.068335 9.029595 7.372763 8.335962 27 C 6.079554 9.154320 10.069333 8.703409 9.673075 28 C 6.767523 9.480076 9.958048 9.170699 10.148291 29 C 6.299394 8.779729 8.772693 8.418674 9.386743 30 C 4.984025 7.641813 7.563671 7.035005 8.002545 31 C 8.197058 10.736640 11.212575 10.596768 11.574229 32 H 7.352430 6.861554 5.487199 4.584161 3.633288 33 H 7.406489 7.252884 2.737629 4.923455 4.573436 34 H 3.017604 2.587231 4.482405 2.439866 2.839480 35 H 6.319274 2.661153 4.490200 6.026307 6.368563 36 H 3.733835 5.619459 3.028729 3.327183 4.060481 37 H 2.444679 6.689701 8.095900 5.282433 6.154315 38 H 4.431511 8.051277 9.368443 7.234352 8.165407 39 H 6.775447 9.895489 11.082045 9.497836 10.454984 40 H 7.123141 9.273425 8.913065 9.030841 9.981008 41 H 4.918537 7.250907 6.642378 6.581314 7.521472 42 H 5.267479 6.497753 2.223920 3.351863 3.512635 43 H 4.666317 6.966995 3.798551 2.601275 2.690460 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197796 6.630614 6.149566 0.000000 10 N 15.698822 14.237252 13.665004 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830936 15.431811 12 C 1.321305 2.197955 1.339576 7.200845 14.602660 13 C 3.608948 2.433213 1.453656 4.892249 12.323697 14 C 4.483197 2.890325 2.442518 3.774899 11.368314 15 C 4.964565 3.795823 3.315029 3.604278 10.971840 16 C 5.587186 4.289691 4.231775 4.024604 11.128659 17 C 6.168132 5.235793 5.155976 4.838969 11.391394 18 C 6.431868 5.899085 5.522082 5.126825 11.275072 19 C 5.688333 5.399685 4.754683 5.073171 11.463795 20 C 4.802531 4.315934 3.553858 4.522302 11.463143 21 C 5.792971 4.353243 3.768778 2.409295 9.945578 22 C 7.090667 5.402196 5.044668 1.299105 8.870257 23 C 9.187273 7.247408 7.169118 2.303202 7.766191 24 C 9.310075 7.570338 7.251760 1.377653 6.860294 25 C 10.641127 8.983544 8.579170 2.458622 5.385850 26 C 11.817312 10.044941 9.752057 3.743090 4.826389 27 C 13.052234 11.344975 10.983847 4.878467 3.505831 28 C 13.232861 11.694416 11.182824 5.072184 2.591206 29 C 12.202509 10.805746 10.184527 4.219951 3.506280 30 C 10.875396 9.433783 8.845825 2.835799 4.827455 31 C 14.591876 13.098990 12.550737 6.472170 1.157526 32 H 2.150522 2.099984 3.132929 8.589188 16.196243 33 H 2.149191 3.226975 2.128950 7.345703 14.520852 34 H 5.902471 4.280841 4.497683 4.101698 11.203293 35 H 7.463908 6.980577 6.605398 5.586094 11.055847 36 H 6.046471 4.896402 4.044285 2.566754 9.704600 37 H 10.040492 8.017376 8.055474 3.346273 7.734408 38 H 11.857238 9.960707 9.809688 4.102906 5.626906 39 H 13.960146 12.182604 11.890689 5.843229 3.488311 40 H 12.521691 11.278932 10.552414 4.848550 3.489126 41 H 10.100617 8.806545 8.111322 2.457410 5.644116 42 H 3.934461 3.309119 2.068724 4.954273 12.123421 43 H 4.151322 2.778086 2.083242 5.079173 12.380154 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481928 2.538632 0.000000 14 C 4.070875 3.611984 1.516218 0.000000 15 C 4.720393 4.144196 2.695961 1.568029 0.000000 16 C 5.116092 5.057284 3.898161 2.589647 1.478376 17 C 5.834053 5.739325 4.984109 3.819858 2.449499 18 C 6.396754 5.871458 5.300928 4.368287 2.816579 19 C 5.874097 4.961436 4.502989 3.884631 2.437681 20 C 4.942262 3.921712 3.176060 2.672462 1.468741 21 C 5.500240 4.800085 2.594258 1.467357 1.580395 22 C 6.622994 6.176987 3.871093 2.617110 2.687371 23 C 8.502928 8.397732 6.064538 4.789385 4.902356 24 C 8.808754 8.382778 6.024624 4.833281 4.740778 25 C 10.211152 9.655186 7.301400 6.185111 5.972673 26 C 11.292217 10.882419 8.499417 7.339249 7.181357 27 C 12.584873 12.072710 9.697335 8.585144 8.354924 28 C 12.902892 12.175628 9.859313 8.844169 8.507575 29 C 11.977551 11.100241 8.855153 7.920851 7.522618 30 C 10.613626 9.797193 7.528496 6.552869 6.197484 31 C 14.299349 13.510936 11.215769 10.236602 9.862961 32 H 1.080589 3.137197 4.464568 4.892088 5.500252 33 H 3.150964 1.079889 2.879937 4.054644 4.431522 34 H 5.195449 5.483886 4.174847 2.766727 2.218490 35 H 7.452593 6.918524 6.345356 5.378027 3.813727 36 H 5.973162 4.902601 2.750846 2.174911 2.208851 37 H 9.268212 9.315239 7.001959 5.728535 5.882084 38 H 11.217599 11.003681 8.618631 7.404141 7.350015 39 H 13.432579 13.013951 10.621369 9.482132 9.287152 40 H 12.407865 11.373688 9.223800 8.393313 7.924232 41 H 9.942423 8.981345 6.797584 5.919203 5.502516 42 H 4.148714 2.668300 1.085132 2.174787 2.907822 43 H 3.892981 3.180745 1.092709 2.117049 3.557992 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638990 3.743042 4.083678 3.662325 2.647692 22 C 3.118504 4.179509 4.711692 4.634078 3.879972 23 C 4.785103 5.670700 6.420058 6.697624 6.157700 24 C 4.861944 5.630248 6.080749 6.236850 5.774351 25 C 6.107157 6.701690 6.966663 7.141408 6.828176 26 C 7.154833 7.721409 8.096338 8.395828 8.118080 27 C 8.359808 8.825115 9.067526 9.361576 9.174398 28 C 8.657939 9.038367 9.058893 9.245276 9.130374 29 C 7.822411 8.191507 8.070622 8.128161 8.011249 30 C 6.521025 6.991185 6.966803 7.000796 6.782266 31 C 10.017401 10.326134 10.263336 10.451536 10.405934 32 H 5.663486 6.312421 7.000378 6.629505 5.798360 33 H 5.513571 6.102924 5.986027 4.898939 3.914120 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324108 36 H 3.477834 4.397218 4.403821 3.725955 2.718604 37 H 5.620952 6.456390 7.292886 7.671621 7.171154 38 H 7.189912 7.817069 8.373493 8.753986 8.426125 39 H 9.206886 9.664377 9.977499 10.338882 10.161135 40 H 8.326500 8.617518 8.319992 8.282448 8.231937 41 H 5.995506 6.455082 6.287804 6.172218 5.937173 42 H 4.304687 5.236436 5.258287 4.251753 2.951552 43 H 4.680520 5.870297 6.284343 5.535452 4.205971 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615456 2.219634 1.365238 0.000000 25 C 4.864293 3.588324 2.539039 1.474583 0.000000 26 C 6.102828 4.727181 3.023613 2.507566 1.399438 27 C 7.283185 5.975517 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484442 1.398630 31 C 8.822955 7.722896 6.621425 5.702775 4.228324 32 H 6.331448 7.342469 9.050906 9.478806 10.911656 33 H 5.010666 6.458471 8.786992 8.609244 9.786015 34 H 2.952327 3.073060 4.321935 4.696888 6.031580 35 H 4.930417 5.374509 6.848319 6.426038 7.132761 36 H 1.084756 2.125580 4.475312 3.907882 4.939796 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228584 6.869494 5.064265 4.650159 3.401998 40 H 6.932081 6.144225 5.894670 4.629254 3.402385 41 H 4.457908 3.726152 4.039145 2.673909 2.143539 42 H 2.759941 4.148493 6.475197 6.207026 7.351436 43 H 3.058119 4.073786 6.035791 6.087840 7.361699 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406282 1.398511 0.000000 29 C 2.783519 2.421107 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452467 1.433680 2.452534 3.717609 32 H 11.926122 13.247656 13.643671 12.776287 11.401871 33 H 11.074105 12.194451 12.175035 11.023327 9.775583 34 H 6.936904 8.213876 8.682492 7.986644 6.666514 35 H 8.197817 9.056236 8.980491 8.024382 7.046541 36 H 6.270701 7.329759 7.304831 6.205642 4.916484 37 H 2.911655 4.247230 5.289109 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083715 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631920 9.740274 9.747632 8.640823 7.374792 43 H 8.487798 9.693678 9.917502 8.980649 7.666751 31 32 33 34 35 31 C 0.000000 32 H 15.054338 0.000000 33 H 13.461825 4.166409 0.000000 34 H 10.072775 5.610027 6.085751 0.000000 35 H 10.099278 8.022352 6.978637 4.187792 0.000000 36 H 8.618902 6.900806 4.882198 3.961369 5.185165 37 H 6.628381 9.737057 9.759621 5.032183 7.665992 38 H 4.579107 11.772864 11.295699 6.812365 8.525659 39 H 2.673611 14.052492 13.176716 8.981350 9.941146 40 H 2.673770 13.255138 11.196358 8.609947 8.218279 41 H 4.593537 10.782888 8.885348 6.287608 6.417422 42 H 11.050171 5.198668 2.576495 4.789664 6.249074 43 H 11.272953 4.796789 3.545894 4.768871 7.314010 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634059 2.243045 0.000000 39 H 8.333331 4.693582 2.450805 0.000000 40 H 6.514247 6.336645 4.950920 4.297964 0.000000 41 H 4.097777 4.789959 4.289936 4.949507 2.475359 42 H 2.495237 7.476680 8.882262 10.717196 8.887334 43 H 3.194532 6.906375 8.551537 10.578238 9.394867 41 42 43 41 H 0.000000 42 H 6.536318 0.000000 43 H 7.010425 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202179 0.0637649 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4143000493 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000020 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1917. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2220 2134. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1917. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2571 1356. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001007 0.000000041 -0.000000492 2 9 0.000000631 0.000001920 -0.000000439 3 9 0.000001138 -0.000000158 0.000000734 4 8 -0.000000494 0.000000059 -0.000000233 5 1 -0.000000351 0.000000022 -0.000000246 6 7 0.000000764 -0.000000141 0.000000277 7 7 0.000000290 -0.000000118 0.000000068 8 7 0.000000418 -0.000000399 0.000000539 9 7 -0.000000382 -0.000000221 -0.000000086 10 7 -0.000000595 -0.000000715 -0.000000367 11 6 0.000000370 0.000000076 0.000000223 12 6 0.000000766 -0.000000542 0.000000627 13 6 0.000000146 -0.000000679 0.000000380 14 6 -0.000000033 -0.000000201 0.000000015 15 6 0.000000723 0.000000425 0.000000041 16 6 0.000000252 0.000000919 -0.000000156 17 6 0.000000667 0.000001410 -0.000000257 18 6 0.000001273 0.000001213 0.000000124 19 6 0.000001581 0.000000781 0.000000430 20 6 0.000001292 0.000000353 0.000000319 21 6 0.000000214 -0.000000306 0.000000300 22 6 -0.000000286 -0.000000122 -0.000000120 23 6 -0.000001067 0.000000076 -0.000000616 24 6 -0.000000791 -0.000000125 -0.000000196 25 6 -0.000000711 -0.000000191 -0.000000241 26 6 -0.000001161 -0.000000116 -0.000000586 27 6 -0.000001166 -0.000000215 -0.000000479 28 6 -0.000000725 -0.000000466 -0.000000138 29 6 -0.000000197 -0.000000460 0.000000064 30 6 -0.000000231 -0.000000521 0.000000015 31 6 -0.000000730 -0.000000289 0.000000272 32 1 0.000000243 0.000000343 -0.000000041 33 1 0.000001238 -0.000000562 0.000000862 34 1 -0.000000088 0.000000886 -0.000000443 35 1 0.000001545 0.000001606 0.000000141 36 1 0.000000365 -0.000000556 0.000000377 37 1 -0.000001571 0.000000156 -0.000000818 38 1 -0.000001569 0.000000031 -0.000000747 39 1 -0.000001538 -0.000000143 -0.000000664 40 1 0.000000153 -0.000000656 0.000000337 41 1 0.000000124 -0.000000488 0.000000246 42 1 0.000000575 -0.000000889 0.000000615 43 1 -0.000000076 -0.000001038 0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001920 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000324 RMS 0.000000064 Search for a local minimum. Step number 237 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 237 DE= 2.09D-11 DEPred=-3.15D-11 R=-6.64D-01 Trust test=-6.64D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00268 0.00308 0.00428 0.00813 0.01031 Eigenvalues --- 0.01224 0.01536 0.01579 0.01695 0.01833 Eigenvalues --- 0.01876 0.01977 0.02049 0.02079 0.02116 Eigenvalues --- 0.02138 0.02170 0.02181 0.02195 0.02220 Eigenvalues --- 0.02228 0.02235 0.02288 0.02356 0.02448 Eigenvalues --- 0.02518 0.02571 0.02598 0.02658 0.02866 Eigenvalues --- 0.03655 0.03994 0.04478 0.05527 0.05656 Eigenvalues --- 0.05926 0.05988 0.06612 0.06732 0.07592 Eigenvalues --- 0.07793 0.08734 0.09194 0.10540 0.12677 Eigenvalues --- 0.13325 0.14750 0.15781 0.15896 0.15972 Eigenvalues --- 0.15999 0.16008 0.16023 0.16055 0.16134 Eigenvalues --- 0.16921 0.17851 0.20111 0.20946 0.21638 Eigenvalues --- 0.22027 0.22550 0.22913 0.23337 0.24014 Eigenvalues --- 0.24160 0.24367 0.24606 0.24683 0.24997 Eigenvalues --- 0.25274 0.25905 0.26350 0.27711 0.28602 Eigenvalues --- 0.29581 0.29836 0.31049 0.32001 0.32468 Eigenvalues --- 0.33173 0.33967 0.34509 0.35055 0.35165 Eigenvalues --- 0.35349 0.35392 0.35431 0.35480 0.35547 Eigenvalues --- 0.35616 0.35753 0.35890 0.36009 0.36060 Eigenvalues --- 0.36157 0.36266 0.36754 0.41024 0.42480 Eigenvalues --- 0.42758 0.44233 0.44610 0.46058 0.46790 Eigenvalues --- 0.46922 0.48184 0.48413 0.49392 0.50116 Eigenvalues --- 0.51326 0.51824 0.52475 0.52836 0.53944 Eigenvalues --- 0.55489 0.56749 0.57246 0.59526 0.60788 Eigenvalues --- 0.65020 0.67703 1.42866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-7.69424807D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67764013D-03 Quartic linear search produced a step of -0.70874. Iteration 1 RMS(Cart)= 0.00002106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 0.00000 -0.00000 0.00000 -0.00000 3.24082 R3 2.54103 -0.00000 0.00000 0.00000 0.00000 2.54103 R4 2.55793 -0.00000 -0.00000 0.00000 0.00000 2.55793 R5 1.85483 0.00000 0.00000 -0.00000 0.00000 1.85483 R6 2.60609 0.00000 -0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 -0.00000 -0.00000 0.00000 0.00000 2.55824 R8 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 -0.00000 0.00000 -0.00000 0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 0.00000 -0.00000 2.49263 R11 2.53143 0.00000 0.00000 -0.00000 0.00000 2.53143 R12 2.74701 -0.00000 -0.00000 0.00000 -0.00000 2.74701 R13 2.45495 0.00000 -0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 -0.00000 -0.00000 0.00000 -0.00000 2.18741 R16 2.04202 -0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05060 -0.00000 -0.00000 0.00000 -0.00000 2.05060 R20 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96315 -0.00000 -0.00000 0.00000 -0.00000 2.96315 R22 2.77290 0.00000 0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 0.00000 0.00000 -0.00000 0.00000 2.79373 R24 2.77552 -0.00000 -0.00000 -0.00000 -0.00000 2.77552 R25 2.98651 0.00000 0.00000 -0.00000 0.00000 2.98651 R26 2.54025 0.00000 0.00000 -0.00000 0.00000 2.54025 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73277 0.00000 0.00000 -0.00000 0.00000 2.73277 R29 2.54930 0.00000 -0.00000 0.00000 -0.00000 2.54930 R30 2.05727 0.00000 -0.00000 0.00000 -0.00000 2.05727 R31 2.51989 -0.00000 -0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 -0.00000 -0.00000 0.00000 0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57993 R35 2.04002 0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 -0.00000 0.00000 -0.00000 2.64456 R38 2.64303 -0.00000 -0.00000 0.00000 -0.00000 2.64303 R39 2.61407 0.00000 0.00000 -0.00000 0.00000 2.61407 R40 2.04780 -0.00000 -0.00000 0.00000 -0.00000 2.04780 R41 2.64280 0.00000 0.00000 -0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 -0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 -0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 -0.00000 0.00000 2.70926 R45 2.61590 0.00000 0.00000 -0.00000 0.00000 2.61590 R46 2.04818 0.00000 0.00000 -0.00000 0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 -0.00000 -0.00000 -0.00000 -0.00000 1.55365 A2 1.86979 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 -0.00000 -0.00000 0.00000 -0.00000 1.79679 A4 1.79617 0.00000 -0.00000 -0.00000 -0.00000 1.79617 A5 1.90787 -0.00000 -0.00000 0.00000 -0.00000 1.90787 A6 2.09492 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 -0.00000 0.00000 2.28028 A8 1.95486 0.00000 0.00000 -0.00000 0.00000 1.95486 A9 1.99788 0.00000 0.00000 -0.00000 0.00000 1.99788 A10 2.15941 -0.00000 -0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 0.00000 0.00000 -0.00000 0.00000 1.92604 A13 2.21201 -0.00000 -0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 -0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93104 -0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88966 0.00000 0.00000 0.00000 0.00000 1.88966 A17 1.90191 -0.00000 -0.00000 -0.00000 -0.00000 1.90191 A18 1.96153 -0.00000 -0.00000 0.00000 0.00000 1.96153 A19 1.87387 0.00000 0.00000 -0.00000 0.00000 1.87388 A20 1.90505 -0.00000 -0.00000 -0.00000 -0.00000 1.90505 A21 1.97114 0.00000 0.00000 -0.00000 0.00000 1.97114 A22 2.00502 0.00000 0.00000 -0.00000 0.00000 2.00502 A23 2.00656 -0.00000 0.00000 0.00000 0.00000 2.00656 A24 2.12703 -0.00000 -0.00000 0.00000 -0.00000 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2.10873 A62 2.10157 0.00000 0.00000 -0.00000 0.00000 2.10157 A63 2.07288 -0.00000 -0.00000 0.00000 -0.00000 2.07288 A64 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A66 2.09413 -0.00000 -0.00000 0.00000 0.00000 2.09413 A67 2.09400 -0.00000 -0.00000 0.00000 -0.00000 2.09400 A68 2.09391 0.00000 0.00000 -0.00000 0.00000 2.09391 A69 2.09528 0.00000 -0.00000 -0.00000 -0.00000 2.09528 A70 2.09017 0.00000 -0.00000 0.00000 0.00000 2.09017 A71 2.09369 -0.00000 -0.00000 0.00000 -0.00000 2.09369 A72 2.09932 -0.00000 0.00000 -0.00000 0.00000 2.09932 A73 2.10883 0.00000 0.00000 -0.00000 0.00000 2.10883 A74 2.07645 -0.00000 0.00000 0.00000 0.00000 2.07645 A75 2.09790 -0.00000 -0.00000 0.00000 -0.00000 2.09790 A76 3.14156 -0.00000 -0.00000 0.00000 -0.00000 3.14156 A77 3.14184 -0.00000 -0.00000 0.00000 0.00000 3.14184 D1 0.00920 -0.00000 -0.00000 -0.00000 -0.00000 0.00920 D2 3.12517 0.00000 -0.00000 -0.00000 -0.00000 3.12516 D3 -0.00783 0.00000 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0.00000 0.00000 0.00000 -0.03814 D40 -2.56368 -0.00000 -0.00000 0.00000 0.00000 -2.56368 D41 2.45032 0.00000 0.00000 0.00000 0.00001 2.45032 D42 -0.07523 0.00000 0.00000 0.00000 0.00000 -0.07522 D43 0.10053 -0.00000 -0.00000 0.00000 -0.00000 0.10053 D44 2.67384 0.00000 -0.00000 -0.00000 -0.00000 2.67384 D45 -2.36174 -0.00000 -0.00000 0.00000 -0.00000 -2.36174 D46 0.21157 -0.00000 0.00000 0.00000 0.00000 0.21157 D47 -2.85262 -0.00000 -0.00001 0.00000 -0.00000 -2.85263 D48 0.30341 -0.00000 -0.00001 0.00000 -0.00000 0.30341 D49 -0.25728 -0.00000 -0.00000 0.00000 -0.00000 -0.25728 D50 2.89876 0.00000 -0.00000 0.00000 -0.00000 2.89876 D51 2.32186 -0.00000 -0.00001 0.00000 -0.00000 2.32186 D52 -0.80529 -0.00000 -0.00000 0.00000 -0.00000 -0.80529 D53 0.03045 0.00000 0.00001 -0.00000 0.00000 0.03046 D54 3.04215 0.00000 0.00001 -0.00000 0.00000 3.04216 D55 -2.52106 -0.00000 0.00000 0.00000 0.00000 -2.52106 D56 0.49064 0.00000 0.00000 -0.00000 0.00000 0.49064 D57 1.19108 0.00000 0.00001 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.804775D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733241 5.276116 7.319204 2 9 0 -1.124128 7.878287 3.771806 3 9 0 3.834245 9.718503 3.961287 4 8 0 3.139164 5.677386 4.877619 5 1 0 3.376277 5.429704 3.957921 6 7 0 5.318382 7.406722 0.969496 7 7 0 4.494902 6.002095 2.518938 8 7 0 4.996977 7.113142 3.110078 9 7 0 2.017017 7.547526 8.471826 10 7 0 -0.448324 9.374273 15.437627 11 6 0 4.707977 6.228374 1.237037 12 6 0 5.478157 7.936519 2.169343 13 6 0 4.934100 7.260021 4.554926 14 6 0 3.530492 6.987240 5.059299 15 6 0 2.380843 8.044489 4.920570 16 6 0 1.044648 7.520217 4.566567 17 6 0 0.090939 8.347741 4.105448 18 6 0 0.283532 9.778263 4.193636 19 6 0 1.558993 10.217535 4.182520 20 6 0 2.589621 9.395837 4.384406 21 6 0 3.039697 7.615083 6.291399 22 6 0 2.290608 6.927853 7.363302 23 6 0 1.090213 5.482062 8.895661 24 6 0 1.333291 6.743646 9.357390 25 6 0 0.942628 7.293546 10.668643 26 6 0 0.246517 6.522488 11.606368 27 6 0 -0.113354 7.052196 12.832516 28 6 0 0.221013 8.374223 13.142799 29 6 0 0.916135 9.154772 12.215195 30 6 0 1.270878 8.614305 10.991155 31 6 0 -0.149424 8.927596 14.412443 32 1 0 4.413022 5.519300 0.476847 33 1 0 5.925073 8.892358 2.399122 34 1 0 0.837722 6.466652 4.694952 35 1 0 -0.579330 10.398504 4.430168 36 1 0 3.646774 8.420245 6.691235 37 1 0 0.580699 4.667194 9.387371 38 1 0 -0.020462 5.496269 11.382990 39 1 0 -0.652408 6.446779 13.551773 40 1 0 1.175110 10.179320 12.455955 41 1 0 1.809260 9.212546 10.267211 42 1 0 5.278840 8.256595 4.810868 43 1 0 5.595443 6.522475 5.016080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245940 0.000000 3 F 5.951859 5.292236 0.000000 4 O 2.845870 4.923662 4.201598 0.000000 5 H 3.744513 5.126777 4.313182 0.981536 0.000000 6 N 7.596810 7.041396 4.061750 4.797190 4.075667 7 N 5.585371 6.055021 4.040857 2.739861 1.910399 8 N 5.634127 6.204133 2.977316 2.938889 2.485855 9 N 2.562883 5.662719 5.325450 4.204160 5.167988 10 N 9.352161 11.780750 12.254194 11.749503 12.726777 11 C 6.837296 6.569682 4.512865 4.002325 3.132813 12 C 6.900957 6.794221 3.014793 4.231942 3.728409 13 C 4.671467 6.139842 2.757938 2.414676 2.476548 14 C 3.356371 4.910916 2.959339 1.379081 1.913828 15 C 3.719775 3.692168 2.415558 2.485976 2.958832 16 C 3.617619 2.337402 3.602870 2.807094 3.190171 17 C 4.739227 1.344653 3.988998 4.125376 4.396607 18 C 5.669229 2.401948 3.558809 5.043774 5.341404 19 C 5.855491 3.583282 2.339818 4.857269 5.126041 20 C 5.130159 4.058346 1.353599 3.791060 4.065825 21 C 2.869491 4.873917 3.238070 2.400695 3.214698 22 C 1.743800 5.046047 4.663072 2.909009 3.875531 23 C 1.714968 6.074462 7.058696 4.514534 5.441517 24 C 2.543188 6.206857 6.649997 4.946356 5.920684 25 C 3.989215 7.223556 7.696134 6.400993 7.377692 26 C 4.705695 8.068284 9.029593 7.372765 8.335965 27 C 6.079554 9.154264 10.069331 8.703411 9.673078 28 C 6.767523 9.480025 9.958047 9.170700 10.148294 29 C 6.299394 8.779687 8.772693 8.418675 9.386746 30 C 4.984026 7.641778 7.563672 7.035006 8.002547 31 C 8.197059 10.736585 11.212573 10.596770 11.574232 32 H 7.352429 6.861604 5.487223 4.584158 3.633283 33 H 7.406475 7.252851 2.737597 4.923442 4.573422 34 H 3.017620 2.587232 4.482404 2.439865 2.839496 35 H 6.319286 2.661154 4.490200 6.026307 6.368581 36 H 3.733832 5.619456 3.028734 3.327183 4.060481 37 H 2.444679 6.689703 8.095904 5.282433 6.154316 38 H 4.431511 8.051224 9.368440 7.234354 8.165409 39 H 6.775448 9.895428 11.082041 9.497838 10.454986 40 H 7.123141 9.273387 8.913065 9.030842 9.981011 41 H 4.918537 7.250883 6.642381 6.581315 7.521474 42 H 5.267474 6.497752 2.223919 3.351864 3.512631 43 H 4.666304 6.966999 3.798553 2.601279 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197793 6.630622 6.149569 0.000000 10 N 15.698821 14.237261 13.665010 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830940 15.431815 12 C 1.321305 2.197955 1.339576 7.200840 14.602660 13 C 3.608948 2.433212 1.453655 4.892253 12.323706 14 C 4.483192 2.890334 2.442518 3.774900 11.368316 15 C 4.964562 3.795847 3.315034 3.604270 10.971828 16 C 5.587183 4.289724 4.231782 4.024587 11.128631 17 C 6.168134 5.235835 5.155988 4.838944 11.391350 18 C 6.431874 5.899127 5.522095 5.126799 11.275024 19 C 5.688340 5.399723 4.754695 5.073153 11.463762 20 C 4.802533 4.315965 3.553867 4.522294 11.463127 21 C 5.792968 4.353253 3.768779 2.409295 9.945579 22 C 7.090662 5.402203 5.044668 1.299105 8.870257 23 C 9.187265 7.247409 7.169115 2.303202 7.766191 24 C 9.310070 7.570344 7.251761 1.377653 6.860294 25 C 10.641123 8.983551 8.579173 2.458622 5.385850 26 C 11.817307 10.044947 9.752061 3.743090 4.826389 27 C 13.052230 11.344982 10.983852 4.878467 3.505832 28 C 13.232859 11.694424 11.182829 5.072184 2.591206 29 C 12.202509 10.805755 10.184532 4.219951 3.506280 30 C 10.875395 9.433792 8.845829 2.835799 4.827455 31 C 14.591874 13.098999 12.550743 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589193 16.196248 33 H 2.149191 3.226975 2.128950 7.345694 14.520849 34 H 5.902464 4.280867 4.497686 4.101683 11.203269 35 H 7.463915 6.980620 6.605411 5.586063 11.055784 36 H 6.046470 4.896410 4.044286 2.566759 9.704606 37 H 10.040483 8.017376 8.055470 3.346273 7.734409 38 H 11.857232 9.960711 9.809691 4.102906 5.626906 39 H 13.960141 12.182610 11.890694 5.843229 3.488311 40 H 12.521692 11.278942 10.552419 4.848550 3.489127 41 H 10.100617 8.806555 8.111325 2.457410 5.644116 42 H 3.934461 3.309119 2.068723 4.954280 12.123433 43 H 4.151326 2.778075 2.083241 5.079177 12.380166 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070877 3.611976 1.516218 0.000000 15 C 4.720408 4.144184 2.695961 1.568029 0.000000 16 C 5.116113 5.057271 3.898163 2.589647 1.478376 17 C 5.834085 5.739314 4.984112 3.819859 2.449499 18 C 6.396789 5.871449 5.300930 4.368287 2.816579 19 C 5.874128 4.961427 4.502991 3.884631 2.437680 20 C 4.942285 3.921702 3.176062 2.672463 1.468741 21 C 5.500245 4.800078 2.594257 1.467357 1.580396 22 C 6.622995 6.176980 3.871092 2.617110 2.687370 23 C 8.502925 8.397724 6.064535 4.789384 4.902358 24 C 8.808754 8.382772 6.024626 4.833282 4.740773 25 C 10.211153 9.655182 7.301405 6.185112 5.972665 26 C 11.292217 10.882415 8.499424 7.339250 7.181346 27 C 12.584874 12.072707 9.697343 8.585146 8.354912 28 C 12.902895 12.175627 9.859321 8.844170 8.507564 29 C 11.977555 11.100239 8.855159 7.920852 7.522609 30 C 10.613630 9.797191 7.528501 6.552870 6.197476 31 C 14.299352 13.510936 11.215777 10.236604 9.862950 32 H 1.080589 3.137197 4.464567 4.892093 5.500274 33 H 3.150964 1.079889 2.879938 4.054631 4.431495 34 H 5.195463 5.483871 4.174848 2.766726 2.218490 35 H 7.452630 6.918515 6.345357 5.378026 3.813726 36 H 5.973167 4.902597 2.750844 2.174911 2.208852 37 H 9.268207 9.315230 7.001955 5.728534 5.882088 38 H 11.217597 11.003677 8.618639 7.404142 7.350004 39 H 13.432579 13.013948 10.621379 9.482134 9.287139 40 H 12.407871 11.373687 9.223805 8.393314 7.924224 41 H 9.942429 8.981342 6.797586 5.919204 5.502512 42 H 4.148715 2.668300 1.085132 2.174788 2.907819 43 H 3.892976 3.180753 1.092709 2.117049 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743039 4.083675 3.662323 2.647693 22 C 3.118499 4.179502 4.711685 4.634074 3.879971 23 C 4.785103 5.670697 6.420056 6.697623 6.157701 24 C 4.861930 5.630227 6.080728 6.236836 5.774345 25 C 6.107137 6.701659 6.966630 7.141387 6.828166 26 C 7.154807 7.721370 8.096297 8.395801 8.118067 27 C 8.359780 8.825071 9.067481 9.361546 9.174383 28 C 8.657913 9.038326 9.058850 9.245247 9.130359 29 C 7.822390 8.191474 8.070585 8.128136 8.011238 30 C 6.521007 6.991157 6.966772 7.000776 6.782257 31 C 10.017375 10.326091 10.263289 10.451505 10.405919 32 H 5.663517 6.312466 7.000427 6.629548 5.798392 33 H 5.513541 6.102891 5.985992 4.898904 3.914088 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477832 4.397216 4.403817 3.725954 2.718605 37 H 5.620956 6.456393 7.292888 7.671624 7.171157 38 H 7.189885 7.817027 8.373451 8.753958 8.426110 39 H 9.206856 9.664330 9.977449 10.338849 10.161118 40 H 8.326482 8.617487 8.319957 8.282425 8.231926 41 H 5.995494 6.455063 6.287782 6.172204 5.937168 42 H 4.304686 5.236435 5.258285 4.251750 2.951549 43 H 4.680522 5.870299 6.284343 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615456 2.219634 1.365238 0.000000 25 C 4.864294 3.588323 2.539039 1.474583 0.000000 26 C 6.102828 4.727181 3.023613 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484442 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331457 7.342474 9.050905 9.478809 10.911659 33 H 5.010653 6.458459 8.786980 8.609234 9.786007 34 H 2.952326 3.073056 4.321935 4.696875 6.031562 35 H 4.930413 5.374499 6.848314 6.426012 7.132719 36 H 1.084756 2.125580 4.475312 3.907886 4.939801 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932082 6.144225 5.894670 4.629254 3.402385 41 H 4.457908 3.726152 4.039145 2.673909 2.143539 42 H 2.759941 4.148494 6.475197 6.207031 7.351445 43 H 3.058115 4.073783 6.035785 6.087842 7.361705 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406282 1.398511 0.000000 29 C 2.783519 2.421107 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452467 1.433680 2.452534 3.717609 32 H 11.926122 13.247656 13.643676 12.776294 11.401877 33 H 11.074098 12.194445 12.175030 11.023321 9.775575 34 H 6.936880 8.213851 8.682469 7.986625 6.666498 35 H 8.197765 9.056178 8.980434 8.024333 7.046501 36 H 6.270706 7.329765 7.304837 6.205647 4.916488 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631931 9.740286 9.747643 8.640832 7.374800 43 H 8.487808 9.693690 9.917511 8.980655 7.666755 31 32 33 34 35 31 C 0.000000 32 H 15.054343 0.000000 33 H 13.461821 4.166409 0.000000 34 H 10.072751 5.610050 6.085723 0.000000 35 H 10.099218 8.022404 6.978602 4.187793 0.000000 36 H 8.618908 6.900814 4.882189 3.961368 5.185160 37 H 6.628382 9.737054 9.759609 5.032187 7.665993 38 H 4.579107 11.772861 11.295693 6.812339 8.525606 39 H 2.673611 14.052491 13.176712 8.981323 9.941084 40 H 2.673770 13.255146 11.196353 8.609930 8.218233 41 H 4.593537 10.782897 8.885340 6.287598 6.417392 42 H 11.050183 5.198669 2.576495 4.789662 6.249070 43 H 11.272964 4.796782 3.545909 4.768873 7.314009 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634064 2.243045 0.000000 39 H 8.333338 4.693583 2.450805 0.000000 40 H 6.514252 6.336645 4.950920 4.297964 0.000000 41 H 4.097781 4.789959 4.289936 4.949507 2.475359 42 H 2.495236 7.476678 8.882273 10.717209 8.887342 43 H 3.194524 6.906367 8.551550 10.578252 9.394871 41 42 43 41 H 0.000000 42 H 6.536323 0.000000 43 H 7.010424 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202181 0.0637651 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4143794863 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000013 0.000002 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000015 -0.000008 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1497. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3290 2478. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1497. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2465 2408. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001045 -0.000000045 -0.000000463 2 9 0.000000805 0.000001998 -0.000000386 3 9 0.000001201 -0.000000164 0.000000708 4 8 -0.000000392 -0.000000039 -0.000000241 5 1 -0.000000450 0.000000068 -0.000000209 6 7 0.000000849 -0.000000006 0.000000302 7 7 0.000000220 0.000000088 0.000000121 8 7 0.000000338 -0.000000461 0.000000303 9 7 -0.000000350 -0.000000229 0.000000140 10 7 -0.000000663 -0.000000620 -0.000000232 11 6 0.000000251 -0.000000100 0.000000258 12 6 0.000000915 -0.000000540 0.000000834 13 6 0.000000290 -0.000000675 0.000000247 14 6 0.000000057 -0.000000237 0.000000074 15 6 0.000000786 0.000000380 0.000000103 16 6 0.000000273 0.000000901 -0.000000235 17 6 0.000000366 0.000001290 -0.000000309 18 6 0.000001442 0.000001371 0.000000157 19 6 0.000001611 0.000000629 0.000000496 20 6 0.000001115 0.000000482 0.000000246 21 6 0.000000164 -0.000000163 0.000000056 22 6 -0.000000340 -0.000000164 -0.000000047 23 6 -0.000001123 0.000000154 -0.000000594 24 6 -0.000000719 -0.000000169 -0.000000343 25 6 -0.000000705 -0.000000233 -0.000000263 26 6 -0.000001076 -0.000000124 -0.000000568 27 6 -0.000001177 -0.000000267 -0.000000451 28 6 -0.000000707 -0.000000430 -0.000000187 29 6 -0.000000219 -0.000000431 0.000000038 30 6 -0.000000295 -0.000000502 -0.000000009 31 6 -0.000000695 -0.000000400 0.000000145 32 1 0.000000195 0.000000323 -0.000000072 33 1 0.000001242 -0.000000626 0.000000847 34 1 -0.000000113 0.000000830 -0.000000411 35 1 0.000001504 0.000001572 0.000000137 36 1 0.000000362 -0.000000521 0.000000440 37 1 -0.000001561 0.000000193 -0.000000833 38 1 -0.000001515 0.000000012 -0.000000722 39 1 -0.000001505 -0.000000139 -0.000000644 40 1 0.000000104 -0.000000639 0.000000329 41 1 0.000000095 -0.000000489 0.000000242 42 1 0.000000557 -0.000000862 0.000000649 43 1 -0.000000095 -0.000001016 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001998 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000083 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= -5.91D-12 DEPred=-2.80D-11 R= 2.11D-01 Trust test= 2.11D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00268 0.00308 0.00428 0.00813 0.01031 Eigenvalues --- 0.01224 0.01536 0.01579 0.01695 0.01833 Eigenvalues --- 0.01876 0.01977 0.02049 0.02079 0.02116 Eigenvalues --- 0.02138 0.02170 0.02181 0.02195 0.02220 Eigenvalues --- 0.02228 0.02235 0.02288 0.02356 0.02448 Eigenvalues --- 0.02518 0.02571 0.02598 0.02658 0.02866 Eigenvalues --- 0.03655 0.03994 0.04478 0.05527 0.05656 Eigenvalues --- 0.05926 0.05988 0.06612 0.06732 0.07592 Eigenvalues --- 0.07793 0.08734 0.09194 0.10540 0.12677 Eigenvalues --- 0.13325 0.14750 0.15781 0.15896 0.15972 Eigenvalues --- 0.15999 0.16008 0.16023 0.16055 0.16134 Eigenvalues --- 0.16921 0.17851 0.20111 0.20946 0.21638 Eigenvalues --- 0.22027 0.22550 0.22913 0.23337 0.24014 Eigenvalues --- 0.24160 0.24367 0.24606 0.24683 0.24997 Eigenvalues --- 0.25274 0.25905 0.26350 0.27711 0.28602 Eigenvalues --- 0.29581 0.29836 0.31049 0.32001 0.32468 Eigenvalues --- 0.33173 0.33967 0.34509 0.35055 0.35165 Eigenvalues --- 0.35349 0.35392 0.35431 0.35480 0.35547 Eigenvalues --- 0.35616 0.35753 0.35890 0.36009 0.36060 Eigenvalues --- 0.36157 0.36266 0.36754 0.41024 0.42480 Eigenvalues --- 0.42758 0.44233 0.44610 0.46058 0.46790 Eigenvalues --- 0.46922 0.48184 0.48413 0.49392 0.50116 Eigenvalues --- 0.51326 0.51824 0.52475 0.52836 0.53944 Eigenvalues --- 0.55489 0.56749 0.57246 0.59526 0.60788 Eigenvalues --- 0.65020 0.67703 1.42866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-1.42944806D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67763998D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003102 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 -0.00000 0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 -0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 -0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96315 0.00000 0.00000 -0.00000 -0.00000 2.96314 R22 2.77290 0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98651 -0.00000 0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 -0.00000 0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 0.00000 0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 -0.00000 0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57993 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 -0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 0.00000 0.00000 2.70926 R45 2.61590 0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 -0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79617 0.00000 0.00000 0.00000 0.00000 1.79617 A5 1.90787 0.00000 0.00000 0.00000 0.00000 1.90787 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 -0.00000 0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 -0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 -0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93104 -0.00000 0.00000 -0.00000 -0.00000 1.93104 A16 1.88966 0.00000 0.00000 0.00000 0.00000 1.88966 A17 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A18 1.96153 0.00000 0.00000 -0.00000 -0.00000 1.96153 A19 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A20 1.90505 -0.00000 0.00000 0.00000 0.00000 1.90505 A21 1.97114 -0.00000 0.00000 0.00000 0.00000 1.97115 A22 2.00502 0.00000 0.00000 0.00000 0.00000 2.00502 A23 2.00656 -0.00000 0.00000 -0.00000 -0.00000 2.00656 A24 2.12703 -0.00000 0.00000 -0.00000 -0.00000 2.12703 A25 2.10828 0.00000 0.00000 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2.45032 -0.00000 0.00000 0.00000 0.00000 2.45033 D42 -0.07522 -0.00000 0.00000 -0.00000 -0.00000 -0.07522 D43 0.10053 0.00000 0.00000 -0.00000 -0.00000 0.10052 D44 2.67384 0.00000 0.00000 -0.00000 -0.00000 2.67384 D45 -2.36174 -0.00000 0.00000 -0.00000 -0.00000 -2.36174 D46 0.21157 -0.00000 0.00000 -0.00000 -0.00000 0.21157 D47 -2.85263 -0.00000 0.00000 -0.00001 -0.00001 -2.85264 D48 0.30341 0.00000 0.00000 -0.00001 -0.00001 0.30340 D49 -0.25728 -0.00000 0.00000 -0.00001 -0.00001 -0.25728 D50 2.89876 0.00000 0.00000 -0.00000 -0.00000 2.89875 D51 2.32186 -0.00000 0.00000 -0.00001 -0.00001 2.32185 D52 -0.80529 -0.00000 0.00000 -0.00001 -0.00001 -0.80530 D53 0.03046 0.00000 0.00000 0.00001 0.00001 0.03047 D54 3.04216 0.00000 0.00000 0.00001 0.00001 3.04217 D55 -2.52106 -0.00000 0.00000 0.00001 0.00001 -2.52105 D56 0.49064 0.00000 0.00000 0.00001 0.00001 0.49065 D57 1.19108 0.00000 0.00000 0.00001 0.00001 1.19110 D58 -2.08040 0.00000 0.00000 0.00001 0.00001 -2.08039 D59 -0.21496 0.00000 0.00000 0.00000 0.00000 -0.21495 D60 -2.56676 0.00000 0.00000 0.00000 0.00000 -2.56675 D61 2.31334 0.00000 0.00000 -0.00000 -0.00000 2.31334 D62 -0.03847 0.00000 0.00000 -0.00000 -0.00000 -0.03847 D63 3.13311 0.00000 0.00000 0.00000 0.00000 3.13312 D64 -0.20402 0.00000 0.00000 0.00000 0.00000 -0.20402 D65 -0.02306 0.00000 0.00000 -0.00000 -0.00000 -0.02306 D66 2.92299 -0.00000 0.00000 -0.00000 -0.00000 2.92299 D67 -2.84909 -0.00000 0.00000 0.00000 0.00000 -2.84909 D68 0.46852 -0.00000 0.00000 0.00000 0.00000 0.46852 D69 0.48412 0.00000 0.00000 0.00000 0.00000 0.48412 D70 -2.48146 0.00000 0.00000 0.00000 0.00000 -2.48146 D71 -0.25695 -0.00000 0.00000 -0.00000 -0.00000 -0.25695 D72 2.69625 -0.00000 0.00000 -0.00000 -0.00000 2.69625 D73 2.76717 0.00000 0.00000 -0.00000 -0.00000 2.76717 D74 -0.24004 -0.00000 0.00000 -0.00000 -0.00000 -0.24004 D75 -0.09101 0.00000 0.00000 0.00001 0.00001 -0.09100 D76 3.02347 0.00000 0.00000 0.00002 0.00002 3.02349 D77 1.24801 0.00000 0.00000 0.00001 0.00001 1.24802 D78 -1.92070 0.00000 0.00000 0.00001 0.00001 -1.92069 D79 -2.68762 0.00000 0.00000 0.00001 0.00001 -2.68762 D80 0.42685 0.00000 0.00000 0.00001 0.00001 0.42687 D81 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D82 -3.13557 -0.00000 0.00000 -0.00001 -0.00001 -3.13558 D83 3.13995 0.00000 0.00000 0.00000 0.00000 3.13996 D84 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D85 3.14104 0.00000 0.00000 0.00003 0.00003 3.14107 D86 -0.00056 0.00000 0.00000 0.00003 0.00003 -0.00053 D87 -0.00127 0.00000 0.00000 0.00003 0.00003 -0.00123 D88 3.14031 0.00000 0.00000 0.00004 0.00004 3.14035 D89 -3.14151 0.00000 0.00000 0.00001 0.00001 -3.14151 D90 0.00023 0.00000 0.00000 0.00001 0.00001 0.00024 D91 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D92 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D93 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D94 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D95 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D96 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D100 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D101 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D103 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D104 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D105 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 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 0.000149 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.012812D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733261 5.276105 7.319208 2 9 0 -1.124129 7.878321 3.771859 3 9 0 3.834259 9.718497 3.961284 4 8 0 3.139165 5.677380 4.877612 5 1 0 3.376271 5.429700 3.957912 6 7 0 5.318357 7.406722 0.969480 7 7 0 4.494895 6.002087 2.518926 8 7 0 4.996973 7.113134 3.110064 9 7 0 2.017034 7.547516 8.471828 10 7 0 -0.448380 9.374293 15.437595 11 6 0 4.707957 6.228372 1.237023 12 6 0 5.478142 7.936515 2.169328 13 6 0 4.934107 7.260008 4.554913 14 6 0 3.530502 6.987232 5.059295 15 6 0 2.380859 8.044488 4.920579 16 6 0 1.044656 7.520228 4.566587 17 6 0 0.090945 8.347763 4.105489 18 6 0 0.283550 9.778283 4.193689 19 6 0 1.559014 10.217544 4.182559 20 6 0 2.589640 9.395838 4.384421 21 6 0 3.039719 7.615071 6.291402 22 6 0 2.290629 6.927842 7.363305 23 6 0 1.090227 5.482054 8.895662 24 6 0 1.333305 6.743638 9.357390 25 6 0 0.942632 7.293542 10.668639 26 6 0 0.246546 6.522476 11.606375 27 6 0 -0.113339 7.052189 12.832516 28 6 0 0.220988 8.374231 13.142782 29 6 0 0.916087 9.154788 12.215166 30 6 0 1.270844 8.614315 10.991133 31 6 0 -0.149465 8.927610 14.412418 32 1 0 4.412996 5.519299 0.476834 33 1 0 5.925059 8.892354 2.399106 34 1 0 0.837724 6.466663 4.694966 35 1 0 -0.579304 10.398528 4.430242 36 1 0 3.646802 8.420228 6.691238 37 1 0 0.580708 4.667188 9.387370 38 1 0 -0.020400 5.496245 11.383012 39 1 0 -0.652374 6.446765 13.551782 40 1 0 1.175031 10.179347 12.455913 41 1 0 1.809207 9.212562 10.267181 42 1 0 5.278853 8.256580 4.810855 43 1 0 5.595451 6.522458 5.016060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245940 0.000000 3 F 5.951864 5.292234 0.000000 4 O 2.845870 4.923668 4.201599 0.000000 5 H 3.744513 5.126789 4.313182 0.981536 0.000000 6 N 7.596807 7.041404 4.061742 4.797187 4.075664 7 N 5.585371 6.055041 4.040858 2.739861 1.910399 8 N 5.634126 6.204142 2.977314 2.938889 2.485854 9 N 2.562883 5.662690 5.325455 4.204162 5.167989 10 N 9.352161 11.780661 12.254191 11.749506 12.726779 11 C 6.837295 6.569700 4.512862 4.002323 3.132810 12 C 6.900955 6.794224 3.014783 4.231939 3.728406 13 C 4.671467 6.139846 2.757939 2.414677 2.476548 14 C 3.356372 4.910919 2.959342 1.379081 1.913828 15 C 3.719778 3.692169 2.415559 2.485976 2.958832 16 C 3.617622 2.337403 3.602869 2.807097 3.190176 17 C 4.739227 1.344653 3.988997 4.125380 4.396616 18 C 5.669227 2.401948 3.558809 5.043777 5.341412 19 C 5.855489 3.583280 2.339818 4.857269 5.126045 20 C 5.130162 4.058346 1.353599 3.791061 4.065827 21 C 2.869491 4.873913 3.238077 2.400695 3.214699 22 C 1.743800 5.046035 4.663078 2.909010 3.875532 23 C 1.714968 6.074441 7.058700 4.514535 5.441518 24 C 2.543188 6.206823 6.650001 4.946357 5.920685 25 C 3.989215 7.223506 7.696137 6.400994 7.377693 26 C 4.705695 8.068253 9.029598 7.372766 8.335965 27 C 6.079554 9.154218 10.069334 8.703412 9.673078 28 C 6.767523 9.479950 9.958046 9.170703 10.148295 29 C 6.299394 8.779595 8.772689 8.418678 9.386748 30 C 4.984025 7.641695 7.563669 7.035009 8.002549 31 C 8.197059 10.736502 11.212571 10.596773 11.574233 32 H 7.352428 6.861628 5.487221 4.584156 3.633281 33 H 7.406472 7.252846 2.737582 4.923439 4.573419 34 H 3.017625 2.587233 4.482403 2.439868 2.839500 35 H 6.319280 2.661155 4.490200 6.026308 6.368588 36 H 3.733831 5.619451 3.028744 3.327183 4.060482 37 H 2.444679 6.689679 8.095908 5.282434 6.154317 38 H 4.431511 8.051220 9.368449 7.234354 8.165409 39 H 6.775448 9.895393 11.082047 9.497839 10.454987 40 H 7.123141 9.273276 8.913057 9.030845 9.981013 41 H 4.918537 7.250784 6.642374 6.581318 7.521476 42 H 5.267474 6.497751 2.223921 3.351864 3.512631 43 H 4.666304 6.967005 3.798554 2.601282 2.690457 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197792 6.630625 6.149572 0.000000 10 N 15.698820 14.237266 13.665019 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830940 15.431814 12 C 1.321305 2.197955 1.339576 7.200840 14.602664 13 C 3.608948 2.433211 1.453655 4.892259 12.323722 14 C 4.483190 2.890336 2.442518 3.774902 11.368319 15 C 4.964558 3.795851 3.315033 3.604264 10.971809 16 C 5.587181 4.289734 4.231784 4.024571 11.128591 17 C 6.168140 5.235852 5.155995 4.838918 11.391280 18 C 6.431883 5.899145 5.522103 5.126769 11.274944 19 C 5.688344 5.399736 4.754700 5.073132 11.463706 20 C 4.802531 4.315971 3.553868 4.522286 11.463102 21 C 5.792966 4.353255 3.768779 2.409296 9.945579 22 C 7.090660 5.402205 5.044669 1.299105 8.870257 23 C 9.187263 7.247410 7.169116 2.303202 7.766191 24 C 9.310068 7.570346 7.251763 1.377652 6.860295 25 C 10.641121 8.983554 8.579177 2.458621 5.385850 26 C 11.817305 10.044949 9.752063 3.743089 4.826390 27 C 13.052228 11.344985 10.983855 4.878467 3.505832 28 C 13.232858 11.694428 11.182836 5.072183 2.591206 29 C 12.202507 10.805760 10.184541 4.219951 3.506280 30 C 10.875393 9.433797 8.845837 2.835799 4.827455 31 C 14.591873 13.099004 12.550751 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589193 16.196245 33 H 2.149191 3.226975 2.128950 7.345693 14.520854 34 H 5.902459 4.280873 4.497687 4.101671 11.203235 35 H 7.463926 6.980638 6.605418 5.586024 11.055679 36 H 6.046471 4.896412 4.044288 2.566763 9.704614 37 H 10.040480 8.017377 8.055471 3.346272 7.734409 38 H 11.857229 9.960711 9.809690 4.102906 5.626906 39 H 13.960139 12.182612 11.890696 5.843229 3.488312 40 H 12.521691 11.278949 10.552430 4.848549 3.489127 41 H 10.100616 8.806561 8.111336 2.457409 5.644116 42 H 3.934461 3.309119 2.068723 4.954286 12.123452 43 H 4.151327 2.778073 2.083242 5.079187 12.380196 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070877 3.611974 1.516218 0.000000 15 C 4.720408 4.144178 2.695960 1.568028 0.000000 16 C 5.116118 5.057267 3.898164 2.589648 1.478377 17 C 5.834099 5.739315 4.984115 3.819861 2.449500 18 C 6.396805 5.871451 5.300931 4.368287 2.816579 19 C 5.874140 4.961427 4.502990 3.884630 2.437678 20 C 4.942289 3.921697 3.176061 2.672463 1.468742 21 C 5.500246 4.800076 2.594257 1.467357 1.580395 22 C 6.622995 6.176978 3.871095 2.617111 2.687368 23 C 8.502924 8.397723 6.064539 4.789385 4.902355 24 C 8.808754 8.382772 6.024633 4.833284 4.740767 25 C 10.211153 9.655183 7.301413 6.185114 5.972654 26 C 11.292216 10.882415 8.499429 7.339251 7.181342 27 C 12.584873 12.072708 9.697351 8.585147 8.354904 28 C 12.902895 12.175629 9.859334 8.844173 8.507548 29 C 11.977555 11.100243 8.855176 7.920855 7.522587 30 C 10.613630 9.797194 7.528517 6.552873 6.197456 31 C 14.299352 13.510939 11.215792 10.236607 9.862932 32 H 1.080589 3.137197 4.464567 4.892094 5.500276 33 H 3.150964 1.079889 2.879938 4.054627 4.431485 34 H 5.195464 5.483866 4.174849 2.766727 2.218490 35 H 7.452649 6.918518 6.345357 5.378025 3.813725 36 H 5.973169 4.902597 2.750845 2.174911 2.208852 37 H 9.268206 9.315229 7.001959 5.728535 5.882084 38 H 11.217596 11.003674 8.618638 7.404143 7.350008 39 H 13.432578 13.013948 10.621383 9.482135 9.287135 40 H 12.407871 11.373693 9.223827 8.393318 7.924196 41 H 9.942429 8.981347 6.797607 5.919207 5.502484 42 H 4.148714 2.668300 1.085132 2.174787 2.907816 43 H 3.892976 3.180755 1.092709 2.117050 3.557990 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772644 2.378497 1.349031 0.000000 20 C 2.436816 2.723920 2.345356 1.333469 0.000000 21 C 2.638988 3.743035 4.083668 3.662318 2.647693 22 C 3.118494 4.179491 4.711671 4.634064 3.879970 23 C 4.785094 5.670680 6.420036 6.697610 6.157698 24 C 4.861914 5.630199 6.080696 6.236814 5.774337 25 C 6.107113 6.701618 6.966584 7.141355 6.828153 26 C 7.154796 7.721345 8.096268 8.395782 8.118061 27 C 8.359761 8.825035 9.067439 9.361517 9.174372 28 C 8.657879 9.038267 9.058782 9.245200 9.130338 29 C 7.822345 8.191398 8.070498 8.128074 8.011208 30 C 6.520964 6.991087 6.966693 7.000719 6.782230 31 C 10.017336 10.326025 10.263214 10.451452 10.405895 32 H 5.663525 6.312485 7.000449 6.629564 5.798398 33 H 5.513532 6.102885 5.985986 4.898896 3.914076 34 H 1.081343 2.108008 3.394881 3.853820 3.427202 35 H 3.307634 2.181819 1.088659 2.160210 3.324108 36 H 3.477831 4.397211 4.403809 3.725947 2.718605 37 H 5.620946 6.456374 7.292867 7.671610 7.171153 38 H 7.189888 7.817025 8.373446 8.753956 8.426115 39 H 9.206844 9.664304 9.977418 10.338828 10.161112 40 H 8.326426 8.617396 8.319852 8.282348 8.231888 41 H 5.995440 6.454978 6.287684 6.172132 5.937131 42 H 4.304684 5.236434 5.258282 4.251745 2.951545 43 H 4.680525 5.870303 6.284344 5.535450 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615457 2.219634 1.365237 0.000000 25 C 4.864294 3.588323 2.539039 1.474582 0.000000 26 C 6.102828 4.727181 3.023613 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447347 6.306965 5.211361 4.269107 2.794645 29 C 6.478543 5.512641 4.953625 3.762260 2.420059 30 C 5.120047 4.128594 3.772887 2.484441 1.398630 31 C 8.822956 7.722896 6.621426 5.702775 4.228325 32 H 6.331458 7.342474 9.050903 9.478807 10.911657 33 H 5.010649 6.458456 8.786978 8.609234 9.786008 34 H 2.952326 3.073053 4.321928 4.696863 6.031543 35 H 4.930403 5.374480 6.848287 6.425970 7.132658 36 H 1.084756 2.125581 4.475313 3.907888 4.939805 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932082 6.144224 5.894670 4.629253 3.402385 41 H 4.457909 3.726152 4.039144 2.673909 2.143539 42 H 2.759941 4.148497 6.475201 6.207038 7.351454 43 H 3.058115 4.073787 6.035793 6.087853 7.361721 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398512 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716904 2.452468 1.433680 2.452534 3.717610 32 H 11.926121 13.247655 13.643673 12.776291 11.401874 33 H 11.074097 12.194446 12.175034 11.023326 9.775579 34 H 6.936871 8.213835 8.682441 7.986587 6.666463 35 H 8.197725 9.056121 8.980345 8.024221 7.046400 36 H 6.270708 7.329768 7.304843 6.205656 4.916497 37 H 2.911655 4.247230 5.289109 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631935 9.740294 9.747658 8.640852 7.374818 43 H 8.487816 9.693703 9.917536 8.980687 7.666784 31 32 33 34 35 31 C 0.000000 32 H 15.054339 0.000000 33 H 13.461825 4.166409 0.000000 34 H 10.072720 5.610054 6.085715 0.000000 35 H 10.099118 8.022429 6.978597 4.187793 0.000000 36 H 8.618915 6.900816 4.882187 3.961369 5.185147 37 H 6.628382 9.737052 9.759608 5.032179 7.665964 38 H 4.579107 11.772861 11.295689 6.812345 8.525594 39 H 2.673611 14.052489 13.176711 8.981314 9.941040 40 H 2.673770 13.255142 11.196360 8.609884 8.218097 41 H 4.593537 10.782894 8.885346 6.287553 6.417270 42 H 11.050200 5.198669 2.576495 4.789661 6.249064 43 H 11.272992 4.796781 3.545913 4.768876 7.314007 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634062 2.243045 0.000000 39 H 8.333339 4.693582 2.450805 0.000000 40 H 6.514263 6.336644 4.950920 4.297965 0.000000 41 H 4.097794 4.789958 4.289936 4.949507 2.475359 42 H 2.495237 7.476683 8.882272 10.717214 8.887367 43 H 3.194523 6.906375 8.551547 10.578260 9.394911 41 42 43 41 H 0.000000 42 H 6.536347 0.000000 43 H 7.010461 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202192 0.0637653 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4152703356 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000006 0.000008 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2532. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2024 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3022. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2333 1819. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000957 0.000000145 -0.000000558 2 9 0.000000499 0.000001862 -0.000000506 3 9 0.000001425 -0.000000046 0.000000621 4 8 -0.000000416 -0.000000024 -0.000000282 5 1 -0.000000400 0.000000053 -0.000000163 6 7 0.000000887 -0.000000140 0.000000480 7 7 -0.000000025 -0.000000173 0.000000012 8 7 0.000000487 -0.000000381 0.000000453 9 7 -0.000000240 -0.000000318 -0.000000249 10 7 -0.000000550 -0.000000740 -0.000000381 11 6 0.000000408 0.000000051 0.000000141 12 6 0.000000911 -0.000000420 0.000000482 13 6 0.000000157 -0.000000620 0.000000433 14 6 -0.000000066 -0.000000175 0.000000258 15 6 0.000000328 0.000000192 0.000000035 16 6 0.000000341 0.000000982 -0.000000202 17 6 0.000001051 0.000001325 -0.000000084 18 6 0.000001283 0.000001137 0.000000113 19 6 0.000001425 0.000001052 0.000000303 20 6 0.000001078 0.000000112 0.000000585 21 6 0.000000175 -0.000000291 0.000000251 22 6 -0.000000376 -0.000000074 -0.000000113 23 6 -0.000001133 0.000000031 -0.000000635 24 6 -0.000000735 -0.000000028 -0.000000231 25 6 -0.000000742 -0.000000175 -0.000000213 26 6 -0.000001164 -0.000000084 -0.000000555 27 6 -0.000001158 -0.000000136 -0.000000434 28 6 -0.000000695 -0.000000476 -0.000000171 29 6 -0.000000230 -0.000000498 0.000000145 30 6 -0.000000257 -0.000000512 0.000000041 31 6 -0.000000750 -0.000000317 0.000000192 32 1 0.000000206 0.000000352 -0.000000032 33 1 0.000001227 -0.000000675 0.000000858 34 1 -0.000000075 0.000001056 -0.000000451 35 1 0.000001543 0.000001593 0.000000091 36 1 0.000000369 -0.000000556 0.000000408 37 1 -0.000001576 0.000000104 -0.000000782 38 1 -0.000001564 0.000000004 -0.000000750 39 1 -0.000001522 -0.000000129 -0.000000666 40 1 0.000000157 -0.000000681 0.000000346 41 1 0.000000130 -0.000000490 0.000000244 42 1 0.000000632 -0.000000829 0.000000647 43 1 -0.000000088 -0.000001061 0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001862 RMS 0.000000657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000357 RMS 0.000000051 Search for a local minimum. Step number 239 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= -3.32D-11 DEPred=-3.01D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 8.20D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00268 0.00308 0.00428 0.00813 0.01031 Eigenvalues --- 0.01224 0.01536 0.01579 0.01695 0.01833 Eigenvalues --- 0.01876 0.01977 0.02049 0.02079 0.02116 Eigenvalues --- 0.02138 0.02170 0.02181 0.02195 0.02220 Eigenvalues --- 0.02228 0.02235 0.02288 0.02356 0.02448 Eigenvalues --- 0.02518 0.02571 0.02598 0.02658 0.02866 Eigenvalues --- 0.03655 0.03994 0.04478 0.05527 0.05656 Eigenvalues --- 0.05926 0.05988 0.06612 0.06732 0.07592 Eigenvalues --- 0.07793 0.08734 0.09194 0.10540 0.12677 Eigenvalues --- 0.13325 0.14750 0.15781 0.15896 0.15972 Eigenvalues --- 0.15999 0.16008 0.16023 0.16055 0.16134 Eigenvalues --- 0.16921 0.17851 0.20111 0.20946 0.21638 Eigenvalues --- 0.22027 0.22550 0.22913 0.23337 0.24014 Eigenvalues --- 0.24160 0.24367 0.24606 0.24683 0.24997 Eigenvalues --- 0.25274 0.25905 0.26350 0.27711 0.28602 Eigenvalues --- 0.29581 0.29836 0.31049 0.32001 0.32468 Eigenvalues --- 0.33173 0.33967 0.34509 0.35055 0.35165 Eigenvalues --- 0.35349 0.35392 0.35431 0.35480 0.35547 Eigenvalues --- 0.35616 0.35753 0.35890 0.36009 0.36060 Eigenvalues --- 0.36157 0.36266 0.36754 0.41024 0.42480 Eigenvalues --- 0.42758 0.44233 0.44610 0.46058 0.46790 Eigenvalues --- 0.46922 0.48184 0.48413 0.49392 0.50116 Eigenvalues --- 0.51326 0.51824 0.52475 0.52836 0.53944 Eigenvalues --- 0.55489 0.56749 0.57246 0.59526 0.60788 Eigenvalues --- 0.65020 0.67703 1.42866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-1.97164439D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67763984D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000698 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R4 2.55793 0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 0.00000 0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 -0.00000 0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96314 0.00000 0.00000 0.00000 0.00000 2.96314 R22 2.77290 -0.00000 0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 -0.00000 0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 0.00000 0.00000 -0.00000 -0.00000 2.77552 R25 2.98651 0.00000 0.00000 0.00000 0.00000 2.98651 R26 2.54025 -0.00000 0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 -0.00000 0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 -0.00000 0.00000 0.00000 0.00000 2.05727 R31 2.51989 0.00000 0.00000 0.00000 0.00000 2.51989 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64456 -0.00000 0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 0.00000 0.00000 0.00000 0.00000 2.70926 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79617 -0.00000 0.00000 -0.00000 -0.00000 1.79617 A5 1.90787 -0.00000 0.00000 -0.00000 -0.00000 1.90787 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99788 0.00000 0.00000 0.00000 0.00000 1.99788 A10 2.15941 -0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 -0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88966 -0.00000 0.00000 0.00000 0.00000 1.88966 A17 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A18 1.96153 -0.00000 0.00000 0.00000 0.00000 1.96153 A19 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A20 1.90505 0.00000 0.00000 -0.00000 -0.00000 1.90505 A21 1.97115 -0.00000 0.00000 -0.00000 -0.00000 1.97114 A22 2.00502 0.00000 0.00000 -0.00000 -0.00000 2.00502 A23 2.00656 0.00000 0.00000 0.00000 0.00000 2.00656 A24 2.12703 0.00000 0.00000 -0.00000 -0.00000 2.12703 A25 2.10828 -0.00000 0.00000 0.00000 0.00000 2.10828 A26 2.03169 -0.00000 0.00000 -0.00000 -0.00000 2.03169 A27 2.15129 0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94695 -0.00000 0.00000 0.00000 0.00000 1.94695 A29 2.08076 0.00000 0.00000 0.00000 0.00000 2.08076 A30 2.10293 -0.00000 0.00000 -0.00000 -0.00000 2.10293 A31 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A32 2.08294 -0.00000 0.00000 0.00000 0.00000 2.08294 A33 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10749 -0.00000 0.00000 -0.00000 -0.00000 2.10749 A35 2.07241 -0.00000 0.00000 -0.00000 -0.00000 2.07241 A36 2.08697 0.00000 0.00000 0.00000 0.00000 2.08697 A37 2.03479 0.00000 0.00000 0.00000 0.00000 2.03479 A38 2.06154 0.00000 0.00000 -0.00000 -0.00000 2.06154 A39 2.17201 -0.00000 0.00000 -0.00000 -0.00000 2.17201 A40 2.12804 -0.00000 0.00000 -0.00000 -0.00000 2.12803 A41 2.05346 0.00000 0.00000 -0.00000 -0.00000 2.05346 A42 2.11350 -0.00000 0.00000 -0.00000 -0.00000 2.11350 A43 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A44 2.18929 -0.00000 0.00000 -0.00000 -0.00000 2.18929 A45 2.02629 0.00000 0.00000 0.00000 0.00000 2.02629 A46 2.14644 -0.00000 0.00000 0.00000 0.00000 2.14644 A47 1.92981 0.00000 0.00000 -0.00000 -0.00000 1.92981 A48 1.94080 0.00000 0.00000 0.00000 0.00000 1.94080 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19489 -0.00000 0.00000 -0.00000 -0.00000 2.19489 A51 2.09906 -0.00000 0.00000 -0.00000 -0.00000 2.09906 A52 1.93382 -0.00000 0.00000 0.00000 0.00000 1.93382 A53 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A54 2.24915 0.00000 0.00000 0.00000 0.00000 2.24915 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 A57 2.21202 0.00000 0.00000 0.00000 0.00000 2.21202 A58 2.12018 0.00000 0.00000 -0.00000 -0.00000 2.12018 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07434 -0.00000 0.00000 -0.00000 -0.00000 2.07434 A61 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A62 2.10157 -0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A67 2.09400 -0.00000 0.00000 -0.00000 -0.00000 2.09400 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A72 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 0.00000 -0.00000 -0.00000 2.07645 A75 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A76 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00920 -0.00000 0.00000 -0.00000 -0.00000 0.00920 D2 3.12517 -0.00000 0.00000 -0.00000 -0.00000 3.12517 D3 -0.00783 -0.00000 0.00000 0.00000 0.00000 -0.00783 D4 3.14005 0.00000 0.00000 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0.00000 -0.00000 -0.00000 2.45032 D42 -0.07522 -0.00000 0.00000 -0.00000 -0.00000 -0.07523 D43 0.10052 0.00000 0.00000 0.00000 0.00000 0.10052 D44 2.67384 -0.00000 0.00000 0.00000 0.00000 2.67384 D45 -2.36174 0.00000 0.00000 0.00000 0.00000 -2.36174 D46 0.21157 0.00000 0.00000 0.00000 0.00000 0.21157 D47 -2.85264 -0.00000 0.00000 0.00000 0.00000 -2.85263 D48 0.30340 -0.00000 0.00000 0.00000 0.00000 0.30340 D49 -0.25728 0.00000 0.00000 0.00000 0.00000 -0.25728 D50 2.89875 0.00000 0.00000 0.00000 0.00000 2.89876 D51 2.32185 0.00000 0.00000 0.00000 0.00000 2.32185 D52 -0.80530 0.00000 0.00000 0.00000 0.00000 -0.80530 D53 0.03047 0.00000 0.00000 -0.00000 -0.00000 0.03046 D54 3.04217 -0.00000 0.00000 -0.00000 -0.00000 3.04216 D55 -2.52105 0.00000 0.00000 -0.00000 -0.00000 -2.52106 D56 0.49065 -0.00000 0.00000 -0.00000 -0.00000 0.49065 D57 1.19110 -0.00000 0.00000 -0.00000 -0.00000 1.19109 D58 -2.08039 -0.00000 0.00000 -0.00000 -0.00000 -2.08039 D59 -0.21495 -0.00000 0.00000 -0.00000 -0.00000 -0.21495 D60 -2.56675 -0.00000 0.00000 -0.00000 -0.00000 -2.56676 D61 2.31334 0.00000 0.00000 0.00000 0.00000 2.31334 D62 -0.03847 -0.00000 0.00000 0.00000 0.00000 -0.03847 D63 3.13312 -0.00000 0.00000 -0.00000 -0.00000 3.13312 D64 -0.20402 -0.00000 0.00000 -0.00000 -0.00000 -0.20402 D65 -0.02306 0.00000 0.00000 0.00000 0.00000 -0.02306 D66 2.92299 0.00000 0.00000 -0.00000 -0.00000 2.92299 D67 -2.84909 0.00000 0.00000 -0.00000 -0.00000 -2.84909 D68 0.46852 0.00000 0.00000 -0.00000 -0.00000 0.46852 D69 0.48412 0.00000 0.00000 -0.00000 -0.00000 0.48412 D70 -2.48146 0.00000 0.00000 -0.00000 -0.00000 -2.48146 D71 -0.25695 0.00000 0.00000 0.00000 0.00000 -0.25695 D72 2.69625 0.00000 0.00000 0.00000 0.00000 2.69625 D73 2.76717 -0.00000 0.00000 0.00000 0.00000 2.76717 D74 -0.24004 0.00000 0.00000 0.00000 0.00000 -0.24004 D75 -0.09100 -0.00000 0.00000 0.00000 0.00000 -0.09099 D76 3.02349 -0.00000 0.00000 -0.00000 -0.00000 3.02348 D77 1.24802 -0.00000 0.00000 0.00000 0.00000 1.24802 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-3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D100 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D103 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D104 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 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 0.000040 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.761426D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733261 5.276106 7.319208 2 9 0 -1.124128 7.878314 3.771846 3 9 0 3.834257 9.718499 3.961288 4 8 0 3.139164 5.677381 4.877614 5 1 0 3.376271 5.429701 3.957915 6 7 0 5.318361 7.406722 0.969483 7 7 0 4.494894 6.002089 2.518928 8 7 0 4.996973 7.113136 3.110067 9 7 0 2.017029 7.547519 8.471827 10 7 0 -0.448369 9.374288 15.437603 11 6 0 4.707959 6.228373 1.237025 12 6 0 5.478144 7.936516 2.169331 13 6 0 4.934105 7.260010 4.554916 14 6 0 3.530500 6.987234 5.059297 15 6 0 2.380855 8.044489 4.920578 16 6 0 1.044655 7.520226 4.566583 17 6 0 0.090945 8.347759 4.105479 18 6 0 0.283547 9.778278 4.193675 19 6 0 1.559011 10.217543 4.182549 20 6 0 2.589636 9.395838 4.384418 21 6 0 3.039714 7.615074 6.291402 22 6 0 2.290625 6.927845 7.363305 23 6 0 1.090228 5.482055 8.895663 24 6 0 1.333302 6.743640 9.357390 25 6 0 0.942630 7.293544 10.668640 26 6 0 0.246539 6.522479 11.606373 27 6 0 -0.113343 7.052190 12.832516 28 6 0 0.220992 8.374229 13.142786 29 6 0 0.916096 9.154784 12.215173 30 6 0 1.270850 8.614313 10.991138 31 6 0 -0.149457 8.927606 14.412424 32 1 0 4.412999 5.519300 0.476836 33 1 0 5.925061 8.892354 2.399109 34 1 0 0.837724 6.466661 4.694964 35 1 0 -0.579309 10.398523 4.430221 36 1 0 3.646796 8.420232 6.691238 37 1 0 0.580713 4.667187 9.387373 38 1 0 -0.020414 5.496251 11.383006 39 1 0 -0.652382 6.446768 13.551780 40 1 0 1.175047 10.179341 12.455923 41 1 0 1.809218 9.212559 10.267188 42 1 0 5.278851 8.256582 4.810859 43 1 0 5.595449 6.522460 5.016064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245945 0.000000 3 F 5.951862 5.292235 0.000000 4 O 2.845868 4.923666 4.201599 0.000000 5 H 3.744512 5.126784 4.313183 0.981536 0.000000 6 N 7.596807 7.041399 4.061745 4.797188 4.075665 7 N 5.585370 6.055033 4.040859 2.739861 1.910400 8 N 5.634125 6.204137 2.977314 2.938889 2.485854 9 N 2.562883 5.662695 5.325451 4.204161 5.167988 10 N 9.352161 11.780682 12.254190 11.749505 12.726778 11 C 6.837294 6.569692 4.512864 4.002324 3.132811 12 C 6.900954 6.794221 3.014786 4.231940 3.728407 13 C 4.671466 6.139844 2.757939 2.414676 2.476548 14 C 3.356370 4.910917 2.959341 1.379081 1.913828 15 C 3.719778 3.692168 2.415558 2.485976 2.958832 16 C 3.617624 2.337402 3.602869 2.807096 3.190174 17 C 4.739231 1.344653 3.988998 4.125378 4.396612 18 C 5.669231 2.401948 3.558809 5.043776 5.341409 19 C 5.855493 3.583281 2.339818 4.857270 5.126044 20 C 5.130162 4.058346 1.353599 3.791061 4.065826 21 C 2.869491 4.873914 3.238074 2.400695 3.214699 22 C 1.743800 5.046038 4.663075 2.909009 3.875531 23 C 1.714968 6.074449 7.058698 4.514533 5.441516 24 C 2.543188 6.206831 6.649998 4.946356 5.920683 25 C 3.989215 7.223518 7.696134 6.400993 7.377692 26 C 4.705695 8.068261 9.029595 7.372765 8.335964 27 C 6.079554 9.154229 10.069331 8.703411 9.673077 28 C 6.767523 9.479968 9.958044 9.170702 10.148295 29 C 6.299394 8.779616 8.772687 8.418677 9.386747 30 C 4.984026 7.641714 7.563668 7.035008 8.002548 31 C 8.197059 10.736521 11.212570 10.596772 11.574232 32 H 7.352428 6.861618 5.487223 4.584157 3.633282 33 H 7.406471 7.252845 2.737586 4.923440 4.573420 34 H 3.017626 2.587232 4.482403 2.439867 2.839498 35 H 6.319286 2.661154 4.490200 6.026307 6.368585 36 H 3.733830 5.619452 3.028739 3.327183 4.060482 37 H 2.444679 6.689690 8.095906 5.282432 6.154315 38 H 4.431511 8.051222 9.368445 7.234353 8.165408 39 H 6.775448 9.895402 11.082043 9.497838 10.454986 40 H 7.123141 9.273302 8.913057 9.030844 9.981012 41 H 4.918538 7.250807 6.642373 6.581317 7.521476 42 H 5.267472 6.497751 2.223920 3.351864 3.512631 43 H 4.666301 6.967003 3.798553 2.601281 2.690456 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197792 6.630624 6.149571 0.000000 10 N 15.698821 14.237265 13.665017 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431814 12 C 1.321305 2.197955 1.339576 7.200840 14.602663 13 C 3.608948 2.433211 1.453655 4.892258 12.323719 14 C 4.483191 2.890335 2.442518 3.774901 11.368318 15 C 4.964558 3.795850 3.315032 3.604264 10.971813 16 C 5.587180 4.289730 4.231782 4.024573 11.128600 17 C 6.168135 5.235845 5.155991 4.838923 11.391297 18 C 6.431877 5.899137 5.522099 5.126776 11.274965 19 C 5.688341 5.399731 4.754697 5.073137 11.463721 20 C 4.802531 4.315969 3.553867 4.522286 11.463107 21 C 5.792966 4.353254 3.768779 2.409295 9.945579 22 C 7.090660 5.402204 5.044669 1.299105 8.870257 23 C 9.187262 7.247409 7.169115 2.303202 7.766191 24 C 9.310068 7.570345 7.251762 1.377652 6.860295 25 C 10.641122 8.983553 8.579176 2.458622 5.385850 26 C 11.817305 10.044948 9.752062 3.743090 4.826389 27 C 13.052228 11.344983 10.983854 4.878467 3.505832 28 C 13.232858 11.694427 11.182835 5.072184 2.591206 29 C 12.202508 10.805759 10.184539 4.219951 3.506280 30 C 10.875394 9.433796 8.845835 2.835799 4.827455 31 C 14.591873 13.099003 12.550749 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589192 16.196245 33 H 2.149191 3.226975 2.128950 7.345693 14.520853 34 H 5.902460 4.280870 4.497686 4.101672 11.203241 35 H 7.463919 6.980630 6.605414 5.586034 11.055707 36 H 6.046471 4.896412 4.044287 2.566762 9.704612 37 H 10.040480 8.017375 8.055469 3.346273 7.734409 38 H 11.857229 9.960711 9.809690 4.102906 5.626906 39 H 13.960139 12.182611 11.890695 5.843229 3.488312 40 H 12.521692 11.278948 10.552428 4.848550 3.489127 41 H 10.100616 8.806560 8.111334 2.457410 5.644116 42 H 3.934462 3.309119 2.068724 4.954285 12.123448 43 H 4.151326 2.778073 2.083241 5.079187 12.380191 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070877 3.611974 1.516218 0.000000 15 C 4.720407 4.144178 2.695960 1.568029 0.000000 16 C 5.116115 5.057266 3.898163 2.589647 1.478376 17 C 5.834092 5.739312 4.984114 3.819860 2.449499 18 C 6.396798 5.871447 5.300930 4.368287 2.816579 19 C 5.874135 4.961425 4.502991 3.884631 2.437680 20 C 4.942288 3.921697 3.176061 2.672463 1.468741 21 C 5.500245 4.800076 2.594257 1.467357 1.580396 22 C 6.622995 6.176978 3.871094 2.617110 2.687369 23 C 8.502923 8.397722 6.064537 4.789384 4.902356 24 C 8.808753 8.382772 6.024631 4.833283 4.740768 25 C 10.211152 9.655182 7.301412 6.185113 5.972656 26 C 11.292216 10.882415 8.499428 7.339250 7.181342 27 C 12.584873 12.072708 9.697349 8.585147 8.354906 28 C 12.902895 12.175629 9.859332 8.844172 8.507552 29 C 11.977555 11.100243 8.855173 7.920855 7.522592 30 C 10.613630 9.797194 7.528514 6.552872 6.197460 31 C 14.299352 13.510939 11.215789 10.236606 9.862936 32 H 1.080589 3.137197 4.464567 4.892094 5.500275 33 H 3.150964 1.079889 2.879938 4.054628 4.431487 34 H 5.195463 5.483867 4.174848 2.766726 2.218490 35 H 7.452640 6.918514 6.345356 5.378025 3.813725 36 H 5.973169 4.902597 2.750845 2.174911 2.208852 37 H 9.268205 9.315228 7.001957 5.728534 5.882086 38 H 11.217595 11.003674 8.618638 7.404142 7.350007 39 H 13.432577 13.013948 10.621382 9.482134 9.287136 40 H 12.407871 11.373692 9.223823 8.393317 7.924203 41 H 9.942429 8.981346 6.797603 5.919207 5.502490 42 H 4.148715 2.668300 1.085132 2.174787 2.907817 43 H 3.892975 3.180754 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638988 3.743037 4.083671 3.662320 2.647693 22 C 3.118495 4.179494 4.711675 4.634068 3.879970 23 C 4.785098 5.670687 6.420044 6.697616 6.157699 24 C 4.861918 5.630206 6.080705 6.236821 5.774338 25 C 6.107118 6.701628 6.966596 7.141364 6.828156 26 C 7.154798 7.721352 8.096277 8.395788 8.118062 27 C 8.359765 8.825044 9.067450 9.361526 9.174374 28 C 8.657886 9.038281 9.058800 9.245212 9.130343 29 C 7.822355 8.191416 8.070520 8.128090 8.011215 30 C 6.520974 6.991103 6.966713 7.000734 6.782236 31 C 10.017345 10.326041 10.263233 10.451466 10.405900 32 H 5.663521 6.312477 7.000440 6.629558 5.798396 33 H 5.513533 6.102884 5.985984 4.898896 3.914078 34 H 1.081342 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181819 1.088659 2.160210 3.324107 36 H 3.477831 4.397212 4.403811 3.725949 2.718605 37 H 5.620951 6.456383 7.292877 7.671618 7.171155 38 H 7.189887 7.817027 8.373449 8.753958 8.426113 39 H 9.206846 9.664311 9.977427 10.338835 10.161113 40 H 8.326438 8.617417 8.319878 8.282367 8.231897 41 H 5.995452 6.454998 6.287708 6.172150 5.937139 42 H 4.304684 5.236434 5.258282 4.251747 2.951547 43 H 4.680523 5.870301 6.284343 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365238 0.000000 25 C 4.864294 3.588323 2.539039 1.474583 0.000000 26 C 6.102828 4.727181 3.023613 2.507566 1.399438 27 C 7.283185 5.975517 4.405986 3.776835 2.419854 28 C 7.447347 6.306965 5.211362 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120047 4.128594 3.772887 2.484442 1.398630 31 C 8.822956 7.722896 6.621426 5.702775 4.228325 32 H 6.331457 7.342473 9.050903 9.478807 10.911657 33 H 5.010650 6.458457 8.786977 8.609233 9.786008 34 H 2.952326 3.073053 4.321931 4.696864 6.031546 35 H 4.930407 5.374487 6.848298 6.425983 7.132676 36 H 1.084756 2.125581 4.475312 3.907888 4.939804 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932082 6.144225 5.894670 4.629254 3.402385 41 H 4.457909 3.726152 4.039145 2.673909 2.143539 42 H 2.759941 4.148496 6.475199 6.207036 7.351452 43 H 3.058116 4.073787 6.035790 6.087851 7.361719 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717610 32 H 11.926120 13.247654 13.643673 12.776291 11.401874 33 H 11.074097 12.194446 12.175033 11.023325 9.775579 34 H 6.936872 8.213838 8.682446 7.986594 6.666469 35 H 8.197738 9.056138 8.980369 8.024251 7.046427 36 H 6.270707 7.329767 7.304842 6.205655 4.916496 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631934 9.740293 9.747655 8.640848 7.374815 43 H 8.487815 9.693701 9.917532 8.980682 7.666780 31 32 33 34 35 31 C 0.000000 32 H 15.054340 0.000000 33 H 13.461825 4.166409 0.000000 34 H 10.072726 5.610052 6.085716 0.000000 35 H 10.099145 8.022419 6.978595 4.187793 0.000000 36 H 8.618914 6.900816 4.882188 3.961368 5.185152 37 H 6.628382 9.737052 9.759607 5.032183 7.665978 38 H 4.579107 11.772860 11.295690 6.812343 8.525601 39 H 2.673611 14.052489 13.176711 8.981314 9.941054 40 H 2.673770 13.255143 11.196359 8.609893 8.218132 41 H 4.593537 10.782895 8.885345 6.287562 6.417301 42 H 11.050197 5.198669 2.576495 4.789661 6.249066 43 H 11.272987 4.796781 3.545912 4.768875 7.314007 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634063 2.243045 0.000000 39 H 8.333339 4.693583 2.450805 0.000000 40 H 6.514261 6.336645 4.950920 4.297965 0.000000 41 H 4.097791 4.789959 4.289936 4.949507 2.475359 42 H 2.495237 7.476680 8.882272 10.717213 8.887362 43 H 3.194525 6.906371 8.551548 10.578260 9.394904 41 42 43 41 H 0.000000 42 H 6.536342 0.000000 43 H 7.010455 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202190 0.0637652 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4151140553 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2752 1316. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1177 245. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 A.U. after 2 cycles NFock= 2 Conv=0.91D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001016 0.000000063 -0.000000539 2 9 0.000000510 0.000001906 -0.000000503 3 9 0.000001526 -0.000000033 0.000000577 4 8 -0.000000430 -0.000000002 -0.000000218 5 1 -0.000000388 0.000000076 -0.000000211 6 7 0.000000860 -0.000000080 0.000000498 7 7 0.000000117 -0.000000159 0.000000044 8 7 0.000000426 -0.000000363 0.000000326 9 7 -0.000000243 -0.000000349 -0.000000044 10 7 -0.000000656 -0.000000597 -0.000000185 11 6 0.000000315 0.000000022 0.000000198 12 6 0.000000912 -0.000000417 0.000000583 13 6 0.000000271 -0.000000702 0.000000383 14 6 0.000000005 -0.000000151 0.000000046 15 6 0.000000452 0.000000070 0.000000112 16 6 0.000000278 0.000000997 -0.000000244 17 6 0.000001008 0.000001254 -0.000000080 18 6 0.000001282 0.000001374 0.000000126 19 6 0.000001419 0.000000750 0.000000428 20 6 0.000000978 0.000000295 0.000000460 21 6 0.000000097 -0.000000179 0.000000125 22 6 -0.000000337 -0.000000069 0.000000011 23 6 -0.000001191 0.000000060 -0.000000551 24 6 -0.000000690 -0.000000028 -0.000000294 25 6 -0.000000703 -0.000000241 -0.000000244 26 6 -0.000001125 -0.000000124 -0.000000552 27 6 -0.000001152 -0.000000281 -0.000000460 28 6 -0.000000680 -0.000000422 -0.000000205 29 6 -0.000000223 -0.000000457 0.000000032 30 6 -0.000000270 -0.000000475 0.000000015 31 6 -0.000000694 -0.000000432 0.000000087 32 1 0.000000199 0.000000319 -0.000000040 33 1 0.000001236 -0.000000651 0.000000858 34 1 -0.000000082 0.000000996 -0.000000441 35 1 0.000001547 0.000001563 0.000000134 36 1 0.000000387 -0.000000561 0.000000408 37 1 -0.000001599 0.000000158 -0.000000812 38 1 -0.000001528 0.000000010 -0.000000729 39 1 -0.000001505 -0.000000145 -0.000000646 40 1 0.000000113 -0.000000640 0.000000328 41 1 0.000000082 -0.000000487 0.000000243 42 1 0.000000611 -0.000000845 0.000000624 43 1 -0.000000117 -0.000001023 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001906 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000051 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= 1.82D-11 DEPred=-2.76D-12 R=-6.59D+00 Trust test=-6.59D+00 RLast= 2.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00268 0.00308 0.00428 0.00813 0.01031 Eigenvalues --- 0.01224 0.01536 0.01579 0.01695 0.01833 Eigenvalues --- 0.01876 0.01977 0.02049 0.02079 0.02116 Eigenvalues --- 0.02138 0.02170 0.02181 0.02195 0.02220 Eigenvalues --- 0.02228 0.02235 0.02288 0.02356 0.02448 Eigenvalues --- 0.02518 0.02571 0.02598 0.02658 0.02866 Eigenvalues --- 0.03655 0.03994 0.04478 0.05527 0.05656 Eigenvalues --- 0.05926 0.05988 0.06612 0.06732 0.07592 Eigenvalues --- 0.07793 0.08734 0.09194 0.10540 0.12677 Eigenvalues --- 0.13325 0.14750 0.15781 0.15896 0.15972 Eigenvalues --- 0.15999 0.16008 0.16023 0.16055 0.16134 Eigenvalues --- 0.16921 0.17851 0.20111 0.20946 0.21638 Eigenvalues --- 0.22027 0.22550 0.22913 0.23337 0.24014 Eigenvalues --- 0.24160 0.24367 0.24606 0.24683 0.24997 Eigenvalues --- 0.25274 0.25905 0.26350 0.27711 0.28602 Eigenvalues --- 0.29581 0.29836 0.31049 0.32001 0.32468 Eigenvalues --- 0.33173 0.33967 0.34509 0.35055 0.35165 Eigenvalues --- 0.35349 0.35392 0.35431 0.35480 0.35547 Eigenvalues --- 0.35616 0.35753 0.35890 0.36009 0.36060 Eigenvalues --- 0.36157 0.36266 0.36754 0.41024 0.42480 Eigenvalues --- 0.42758 0.44233 0.44610 0.46058 0.46790 Eigenvalues --- 0.46922 0.48184 0.48413 0.49392 0.50116 Eigenvalues --- 0.51326 0.51824 0.52475 0.52836 0.53944 Eigenvalues --- 0.55489 0.56749 0.57246 0.59526 0.60788 Eigenvalues --- 0.65020 0.67703 1.42866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-6.47972877D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67763992D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002189 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R4 2.55793 0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 -0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 -0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 -0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96314 0.00000 0.00000 -0.00000 -0.00000 2.96314 R22 2.77290 0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 -0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98651 -0.00000 0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 -0.00000 0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 -0.00000 0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 -0.00000 0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 0.00000 0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 -0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 0.00000 0.00000 2.70926 R45 2.61590 0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 -0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79617 -0.00000 0.00000 -0.00000 -0.00000 1.79617 A5 1.90787 0.00000 0.00000 0.00000 0.00000 1.90787 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99788 -0.00000 0.00000 0.00000 0.00000 1.99788 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93104 -0.00000 0.00000 -0.00000 -0.00000 1.93104 A16 1.88966 0.00000 0.00000 -0.00000 -0.00000 1.88966 A17 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A18 1.96153 0.00000 0.00000 -0.00000 -0.00000 1.96153 A19 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A20 1.90505 -0.00000 0.00000 0.00000 0.00000 1.90505 A21 1.97114 -0.00000 0.00000 0.00000 0.00000 1.97115 A22 2.00502 0.00000 0.00000 0.00000 0.00000 2.00502 A23 2.00656 0.00000 0.00000 -0.00000 -0.00000 2.00656 A24 2.12703 0.00000 0.00000 -0.00000 -0.00000 2.12703 A25 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A26 2.03169 0.00000 0.00000 0.00000 0.00000 2.03169 A27 2.15129 -0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94695 -0.00000 0.00000 -0.00000 -0.00000 1.94695 A29 2.08076 0.00000 0.00000 -0.00000 -0.00000 2.08076 A30 2.10293 -0.00000 0.00000 -0.00000 -0.00000 2.10293 A31 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A32 2.08294 0.00000 0.00000 -0.00000 -0.00000 2.08294 A33 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10749 0.00000 0.00000 0.00000 0.00000 2.10749 A35 2.07241 -0.00000 0.00000 -0.00000 -0.00000 2.07240 A36 2.08697 0.00000 0.00000 -0.00000 -0.00000 2.08697 A37 2.03479 -0.00000 0.00000 -0.00000 -0.00000 2.03479 A38 2.06154 0.00000 0.00000 0.00000 0.00000 2.06154 A39 2.17201 0.00000 0.00000 0.00000 0.00000 2.17201 A40 2.12803 0.00000 0.00000 0.00000 0.00000 2.12804 A41 2.05346 0.00000 0.00000 0.00000 0.00000 2.05346 A42 2.11350 -0.00000 0.00000 0.00000 0.00000 2.11350 A43 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A44 2.18929 0.00000 0.00000 0.00000 0.00000 2.18930 A45 2.02629 -0.00000 0.00000 -0.00000 -0.00000 2.02629 A46 2.14644 0.00000 0.00000 -0.00000 -0.00000 2.14644 A47 1.92981 -0.00000 0.00000 0.00000 0.00000 1.92981 A48 1.94080 0.00000 0.00000 -0.00000 -0.00000 1.94080 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19489 0.00000 0.00000 0.00000 0.00000 2.19489 A51 2.09906 -0.00000 0.00000 -0.00000 -0.00000 2.09906 A52 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A53 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A54 2.24915 0.00000 0.00000 0.00000 0.00000 2.24915 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07772 -0.00000 0.00000 -0.00000 -0.00000 2.07772 A57 2.21202 -0.00000 0.00000 -0.00000 -0.00000 2.21202 A58 2.12018 0.00000 0.00000 0.00000 0.00000 2.12018 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07434 0.00000 0.00000 0.00000 0.00000 2.07434 A61 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A62 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.07288 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0.00000 0.00000 0.00000 2.45033 D42 -0.07523 -0.00000 0.00000 -0.00000 -0.00000 -0.07523 D43 0.10052 0.00000 0.00000 -0.00000 -0.00000 0.10052 D44 2.67384 0.00000 0.00000 -0.00000 -0.00000 2.67384 D45 -2.36174 0.00000 0.00000 -0.00000 -0.00000 -2.36174 D46 0.21157 0.00000 0.00000 -0.00000 -0.00000 0.21157 D47 -2.85263 -0.00000 0.00000 -0.00001 -0.00001 -2.85264 D48 0.30340 -0.00000 0.00000 -0.00001 -0.00001 0.30340 D49 -0.25728 -0.00000 0.00000 -0.00000 -0.00000 -0.25729 D50 2.89876 0.00000 0.00000 -0.00000 -0.00000 2.89875 D51 2.32185 -0.00000 0.00000 -0.00001 -0.00001 2.32184 D52 -0.80530 -0.00000 0.00000 -0.00001 -0.00001 -0.80531 D53 0.03046 0.00000 0.00000 0.00001 0.00001 0.03047 D54 3.04216 0.00000 0.00000 0.00001 0.00001 3.04217 D55 -2.52106 -0.00000 0.00000 0.00001 0.00001 -2.52105 D56 0.49065 0.00000 0.00000 0.00001 0.00001 0.49065 D57 1.19109 0.00000 0.00000 0.00001 0.00001 1.19110 D58 -2.08039 0.00000 0.00000 0.00001 0.00001 -2.08038 D59 -0.21495 0.00000 0.00000 0.00000 0.00000 -0.21495 D60 -2.56676 0.00000 0.00000 0.00000 0.00000 -2.56675 D61 2.31334 -0.00000 0.00000 -0.00000 -0.00000 2.31333 D62 -0.03847 0.00000 0.00000 -0.00000 -0.00000 -0.03847 D63 3.13312 0.00000 0.00000 0.00000 0.00000 3.13312 D64 -0.20402 -0.00000 0.00000 0.00000 0.00000 -0.20402 D65 -0.02306 -0.00000 0.00000 -0.00000 -0.00000 -0.02306 D66 2.92299 -0.00000 0.00000 -0.00000 -0.00000 2.92299 D67 -2.84909 0.00000 0.00000 0.00000 0.00000 -2.84908 D68 0.46852 0.00000 0.00000 0.00000 0.00000 0.46852 D69 0.48412 0.00000 0.00000 0.00000 0.00000 0.48412 D70 -2.48146 0.00000 0.00000 0.00000 0.00000 -2.48146 D71 -0.25695 -0.00000 0.00000 -0.00000 -0.00000 -0.25695 D72 2.69625 -0.00000 0.00000 -0.00000 -0.00000 2.69625 D73 2.76717 0.00000 0.00000 -0.00000 -0.00000 2.76717 D74 -0.24004 0.00000 0.00000 -0.00000 -0.00000 -0.24004 D75 -0.09099 0.00000 0.00000 -0.00000 -0.00000 -0.09100 D76 3.02348 0.00000 0.00000 0.00000 0.00000 3.02349 D77 1.24802 0.00000 0.00000 -0.00000 -0.00000 1.24801 D78 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-0.00000 -0.00000 -3.14151 D97 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D100 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D103 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D104 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D105 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.908763D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733258 5.276104 7.319205 2 9 0 -1.124128 7.878338 3.771873 3 9 0 3.834266 9.718496 3.961286 4 8 0 3.139164 5.677378 4.877609 5 1 0 3.376269 5.429699 3.957909 6 7 0 5.318349 7.406720 0.969476 7 7 0 4.494896 6.002081 2.518923 8 7 0 4.996972 7.113129 3.110060 9 7 0 2.017041 7.547512 8.471829 10 7 0 -0.448397 9.374300 15.437585 11 6 0 4.707953 6.228368 1.237019 12 6 0 5.478136 7.936513 2.169324 13 6 0 4.934109 7.260002 4.554910 14 6 0 3.530504 6.987229 5.059294 15 6 0 2.380864 8.044488 4.920582 16 6 0 1.044659 7.520234 4.566591 17 6 0 0.090949 8.347774 4.105502 18 6 0 0.283558 9.778293 4.193710 19 6 0 1.559023 10.217550 4.182576 20 6 0 2.589648 9.395840 4.384428 21 6 0 3.039725 7.615067 6.291403 22 6 0 2.290633 6.927838 7.363305 23 6 0 1.090224 5.482053 8.895659 24 6 0 1.333307 6.743635 9.357389 25 6 0 0.942633 7.293541 10.668637 26 6 0 0.246567 6.522467 11.606382 27 6 0 -0.113323 7.052182 12.832522 28 6 0 0.220981 8.374233 13.142776 29 6 0 0.916061 9.154796 12.215152 30 6 0 1.270823 8.614321 10.991121 31 6 0 -0.149477 8.927614 14.412410 32 1 0 4.412993 5.519295 0.476830 33 1 0 5.925050 8.892353 2.399101 34 1 0 0.837725 6.466668 4.694964 35 1 0 -0.579292 10.398539 4.430271 36 1 0 3.646811 8.420220 6.691240 37 1 0 0.580698 4.667190 9.387364 38 1 0 -0.020359 5.496229 11.383028 39 1 0 -0.652342 6.446754 13.551795 40 1 0 1.174988 10.179361 12.455890 41 1 0 1.809172 9.212573 10.267162 42 1 0 5.278858 8.256573 4.810853 43 1 0 5.595453 6.522450 5.016055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245935 0.000000 3 F 5.951865 5.292233 0.000000 4 O 2.845871 4.923671 4.201601 0.000000 5 H 3.744514 5.126794 4.313184 0.981536 0.000000 6 N 7.596806 7.041404 4.061741 4.797185 4.075662 7 N 5.585373 6.055052 4.040864 2.739862 1.910400 8 N 5.634127 6.204145 2.977316 2.938888 2.485853 9 N 2.562883 5.662682 5.325456 4.204162 5.167989 10 N 9.352162 11.780634 12.254188 11.749507 12.726779 11 C 6.837295 6.569708 4.512865 4.002323 3.132810 12 C 6.900954 6.794221 3.014780 4.231937 3.728404 13 C 4.671469 6.139848 2.757941 2.414677 2.476548 14 C 3.356373 4.910920 2.959344 1.379081 1.913828 15 C 3.719776 3.692169 2.415560 2.485975 2.958833 16 C 3.617620 2.337403 3.602868 2.807098 3.190178 17 C 4.739222 1.344653 3.988996 4.125382 4.396621 18 C 5.669220 2.401948 3.558809 5.043779 5.341417 19 C 5.855484 3.583280 2.339819 4.857271 5.126049 20 C 5.130160 4.058346 1.353599 3.791062 4.065829 21 C 2.869491 4.873911 3.238079 2.400695 3.214699 22 C 1.743800 5.046031 4.663079 2.909010 3.875532 23 C 1.714969 6.074431 7.058701 4.514536 5.441518 24 C 2.543188 6.206813 6.650002 4.946357 5.920685 25 C 3.989215 7.223492 7.696136 6.400995 7.377694 26 C 4.705695 8.068254 9.029600 7.372766 8.335966 27 C 6.079554 9.154212 10.069335 8.703412 9.673079 28 C 6.767523 9.479929 9.958044 9.170703 10.148296 29 C 6.299394 8.779560 8.772684 8.418679 9.386748 30 C 4.984025 7.641662 7.563665 7.035009 8.002549 31 C 8.197059 10.736477 11.212569 10.596774 11.574234 32 H 7.352429 6.861640 5.487226 4.584156 3.633281 33 H 7.406470 7.252837 2.737574 4.923437 4.573417 34 H 3.017625 2.587233 4.482401 2.439868 2.839500 35 H 6.319270 2.661155 4.490201 6.026308 6.368592 36 H 3.733831 5.619448 3.028747 3.327183 4.060482 37 H 2.444679 6.689667 8.095908 5.282435 6.154318 38 H 4.431511 8.051238 9.368454 7.234354 8.165409 39 H 6.775448 9.895397 11.082049 9.497839 10.454987 40 H 7.123141 9.273230 8.913050 9.030846 9.981013 41 H 4.918537 7.250739 6.642367 6.581319 7.521477 42 H 5.267476 6.497751 2.223922 3.351864 3.512631 43 H 4.666308 6.967007 3.798556 2.601282 2.690456 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197790 6.630627 6.149573 0.000000 10 N 15.698819 14.237269 13.665021 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830940 15.431815 12 C 1.321305 2.197955 1.339576 7.200838 14.602663 13 C 3.608948 2.433211 1.453655 4.892260 12.323727 14 C 4.483188 2.890338 2.442518 3.774902 11.368319 15 C 4.964555 3.795856 3.315032 3.604263 10.971803 16 C 5.587178 4.289740 4.231784 4.024569 11.128580 17 C 6.168140 5.235862 5.155998 4.838911 11.391258 18 C 6.431887 5.899157 5.522107 5.126758 11.274914 19 C 5.688348 5.399747 4.754704 5.073123 11.463684 20 C 4.802532 4.315979 3.553870 4.522282 11.463091 21 C 5.792965 4.353257 3.768780 2.409295 9.945579 22 C 7.090659 5.402207 5.044670 1.299105 8.870257 23 C 9.187261 7.247412 7.169118 2.303202 7.766191 24 C 9.310066 7.570348 7.251764 1.377652 6.860295 25 C 10.641120 8.983556 8.579178 2.458622 5.385850 26 C 11.817303 10.044950 9.752062 3.743089 4.826390 27 C 13.052227 11.344986 10.983855 4.878467 3.505832 28 C 13.232856 11.694431 11.182838 5.072183 2.591206 29 C 12.202506 10.805764 10.184544 4.219951 3.506280 30 C 10.875392 9.433800 8.845840 2.835799 4.827455 31 C 14.591872 13.099007 12.550753 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589194 16.196245 33 H 2.149191 3.226975 2.128950 7.345690 14.520853 34 H 5.902453 4.280875 4.497685 4.101673 11.203229 35 H 7.463931 6.980650 6.605422 5.586009 11.055639 36 H 6.046471 4.896414 4.044288 2.566762 9.704615 37 H 10.040479 8.017379 8.055473 3.346273 7.734409 38 H 11.857228 9.960712 9.809688 4.102906 5.626906 39 H 13.960138 12.182613 11.890695 5.843229 3.488313 40 H 12.521689 11.278953 10.552435 4.848549 3.489127 41 H 10.100614 8.806565 8.111340 2.457409 5.644116 42 H 3.934461 3.309119 2.068723 4.954288 12.123457 43 H 4.151328 2.778071 2.083241 5.079189 12.380204 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070877 3.611972 1.516218 0.000000 15 C 4.720410 4.144173 2.695959 1.568028 0.000000 16 C 5.116121 5.057262 3.898164 2.589648 1.478376 17 C 5.834107 5.739312 4.984116 3.819861 2.449499 18 C 6.396817 5.871451 5.300932 4.368287 2.816579 19 C 5.874150 4.961427 4.502991 3.884630 2.437678 20 C 4.942295 3.921694 3.176062 2.672463 1.468742 21 C 5.500247 4.800074 2.594258 1.467357 1.580395 22 C 6.622996 6.176977 3.871096 2.617112 2.687368 23 C 8.502924 8.397722 6.064541 4.789386 4.902353 24 C 8.808754 8.382771 6.024634 4.833284 4.740765 25 C 10.211153 9.655182 7.301416 6.185114 5.972652 26 C 11.292216 10.882413 8.499428 7.339251 7.181344 27 C 12.584874 12.072706 9.697351 8.585147 8.354905 28 C 12.902895 12.175629 9.859337 8.844173 8.507544 29 C 11.977555 11.100244 8.855183 7.920856 7.522578 30 C 10.613630 9.797194 7.528523 6.552874 6.197447 31 C 14.299352 13.510939 11.215796 10.236607 9.862927 32 H 1.080589 3.137197 4.464567 4.892095 5.500280 33 H 3.150964 1.079889 2.879939 4.054624 4.431478 34 H 5.195463 5.483859 4.174848 2.766727 2.218490 35 H 7.452661 6.918518 6.345357 5.378023 3.813724 36 H 5.973170 4.902596 2.750845 2.174911 2.208852 37 H 9.268206 9.315229 7.001963 5.728536 5.882082 38 H 11.217596 11.003671 8.618634 7.404142 7.350014 39 H 13.432578 13.013946 10.621382 9.482135 9.287138 40 H 12.407871 11.373694 9.223836 8.393319 7.924184 41 H 9.942429 8.981348 6.797617 5.919209 5.502470 42 H 4.148715 2.668300 1.085132 2.174787 2.907815 43 H 3.892975 3.180757 1.092709 2.117050 3.557990 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411876 1.446120 0.000000 19 C 2.772644 2.378496 1.349031 0.000000 20 C 2.436816 2.723919 2.345356 1.333469 0.000000 21 C 2.638988 3.743033 4.083665 3.662315 2.647692 22 C 3.118493 4.179487 4.711664 4.634059 3.879967 23 C 4.785090 5.670671 6.420024 6.697601 6.157694 24 C 4.861911 5.630190 6.080683 6.236805 5.774333 25 C 6.107108 6.701605 6.966567 7.141342 6.828148 26 C 7.154799 7.721345 8.096263 8.395778 8.118061 27 C 8.359761 8.825030 9.067429 9.361510 9.174370 28 C 8.657870 9.038248 9.058757 9.245181 9.130330 29 C 7.822328 8.191368 8.070461 8.128046 8.011194 30 C 6.520948 6.991058 6.966658 7.000692 6.782216 31 C 10.017326 10.326004 10.263187 10.451431 10.405885 32 H 5.663530 6.312497 7.000464 6.629577 5.798406 33 H 5.513524 6.102876 5.985979 4.898889 3.914068 34 H 1.081342 2.108008 3.394880 3.853820 3.427202 35 H 3.307634 2.181819 1.088659 2.160210 3.324108 36 H 3.477831 4.397208 4.403804 3.725943 2.718604 37 H 5.620941 6.456363 7.292854 7.671600 7.171149 38 H 7.189901 7.817038 8.373454 8.753961 8.426120 39 H 9.206849 9.664306 9.977415 10.338826 10.161113 40 H 8.326403 8.617357 8.319803 8.282311 8.231869 41 H 5.995416 6.454938 6.287635 6.172094 5.937111 42 H 4.304684 5.236433 5.258281 4.251745 2.951545 43 H 4.680525 5.870304 6.284345 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615457 2.219634 1.365237 0.000000 25 C 4.864294 3.588323 2.539039 1.474582 0.000000 26 C 6.102828 4.727181 3.023613 2.507566 1.399438 27 C 7.283185 5.975516 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269107 2.794645 29 C 6.478543 5.512641 4.953625 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331459 7.342475 9.050904 9.478808 10.911658 33 H 5.010646 6.458454 8.786977 8.609231 9.786006 34 H 2.952328 3.073055 4.321928 4.696863 6.031542 35 H 4.930397 5.374470 6.848270 6.425951 7.132635 36 H 1.084756 2.125581 4.475313 3.907888 4.939805 37 H 4.931711 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064265 4.650159 3.401998 40 H 6.932082 6.144224 5.894670 4.629253 3.402385 41 H 4.457909 3.726152 4.039144 2.673909 2.143539 42 H 2.759942 4.148498 6.475204 6.207040 7.351457 43 H 3.058115 4.073789 6.035797 6.087856 7.361725 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398512 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384276 0.000000 31 C 3.716904 2.452468 1.433681 2.452535 3.717610 32 H 11.926122 13.247656 13.643673 12.776290 11.401874 33 H 11.074094 12.194443 12.175032 11.023325 9.775579 34 H 6.936879 8.213840 8.682437 7.986576 6.666452 35 H 8.197716 9.056105 8.980311 8.024173 7.046354 36 H 6.270706 7.329767 7.304844 6.205659 4.916500 37 H 2.911655 4.247230 5.289109 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402940 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631935 9.740295 9.747662 8.640859 7.374825 43 H 8.487814 9.693703 9.917542 8.980699 7.666796 31 32 33 34 35 31 C 0.000000 32 H 15.054340 0.000000 33 H 13.461824 4.166409 0.000000 34 H 10.072714 5.610054 6.085705 0.000000 35 H 10.099081 8.022446 6.978590 4.187793 0.000000 36 H 8.618916 6.900818 4.882186 3.961370 5.185140 37 H 6.628382 9.737052 9.759607 5.032177 7.665945 38 H 4.579107 11.772863 11.295685 6.812361 8.525601 39 H 2.673612 14.052491 13.176708 8.981322 9.941033 40 H 2.673770 13.255141 11.196361 8.609867 8.218035 41 H 4.593537 10.782893 8.885346 6.287535 6.417209 42 H 11.050205 5.198669 2.576495 4.789661 6.249063 43 H 11.273000 4.796779 3.545916 4.768877 7.314006 36 37 38 39 40 36 H 0.000000 37 H 5.545753 0.000000 38 H 6.634059 2.243045 0.000000 39 H 8.333337 4.693582 2.450805 0.000000 40 H 6.514268 6.336645 4.950920 4.297965 0.000000 41 H 4.097800 4.789959 4.289936 4.949507 2.475358 42 H 2.495238 7.476686 8.882268 10.717213 8.887377 43 H 3.194524 6.906381 8.551539 10.578257 9.394927 41 42 43 41 H 0.000000 42 H 6.536358 0.000000 43 H 7.010479 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202195 0.0637653 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4155635493 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000018 0.000014 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2477. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2227 184. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2477. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2002 760. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000986 0.000000123 -0.000000483 2 9 0.000000669 0.000001895 -0.000000454 3 9 0.000001025 -0.000000166 0.000000797 4 8 -0.000000412 0.000000029 -0.000000341 5 1 -0.000000400 0.000000026 -0.000000133 6 7 0.000000886 -0.000000168 0.000000448 7 7 -0.000000022 -0.000000097 0.000000038 8 7 0.000000499 -0.000000378 0.000000525 9 7 -0.000000293 -0.000000132 -0.000000135 10 7 -0.000000560 -0.000000730 -0.000000324 11 6 0.000000421 0.000000101 0.000000128 12 6 0.000000883 -0.000000514 0.000000471 13 6 0.000000094 -0.000000561 0.000000438 14 6 -0.000000109 -0.000000308 0.000000265 15 6 0.000000734 0.000000683 0.000000041 16 6 0.000000385 0.000000901 -0.000000131 17 6 0.000000475 0.000001374 -0.000000270 18 6 0.000001374 0.000001182 0.000000083 19 6 0.000001787 0.000000801 0.000000404 20 6 0.000001169 0.000000245 0.000000347 21 6 0.000000296 -0.000000274 0.000000207 22 6 -0.000000370 -0.000000212 -0.000000232 23 6 -0.000001070 0.000000075 -0.000000667 24 6 -0.000000828 -0.000000250 -0.000000209 25 6 -0.000000736 -0.000000151 -0.000000238 26 6 -0.000001182 -0.000000106 -0.000000529 27 6 -0.000001158 -0.000000060 -0.000000403 28 6 -0.000000712 -0.000000494 -0.000000146 29 6 -0.000000252 -0.000000505 0.000000211 30 6 -0.000000253 -0.000000489 0.000000050 31 6 -0.000000713 -0.000000358 0.000000063 32 1 0.000000199 0.000000346 -0.000000035 33 1 0.000001240 -0.000000654 0.000000880 34 1 -0.000000123 0.000000836 -0.000000436 35 1 0.000001476 0.000001617 0.000000080 36 1 0.000000337 -0.000000560 0.000000417 37 1 -0.000001535 0.000000152 -0.000000808 38 1 -0.000001558 0.000000007 -0.000000756 39 1 -0.000001507 -0.000000124 -0.000000679 40 1 0.000000157 -0.000000694 0.000000341 41 1 0.000000142 -0.000000485 0.000000230 42 1 0.000000615 -0.000000855 0.000000625 43 1 -0.000000082 -0.000001068 0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001895 RMS 0.000000659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000332 RMS 0.000000061 Search for a local minimum. Step number 241 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= -1.55D-11 DEPred=-1.91D-11 R= 8.10D-01 Trust test= 8.10D-01 RLast= 8.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00268 0.00308 0.00428 0.00813 0.01031 Eigenvalues --- 0.01224 0.01536 0.01579 0.01695 0.01833 Eigenvalues --- 0.01876 0.01977 0.02049 0.02079 0.02116 Eigenvalues --- 0.02138 0.02170 0.02181 0.02195 0.02220 Eigenvalues --- 0.02228 0.02235 0.02288 0.02356 0.02448 Eigenvalues --- 0.02518 0.02571 0.02598 0.02658 0.02866 Eigenvalues --- 0.03655 0.03994 0.04478 0.05527 0.05656 Eigenvalues --- 0.05926 0.05988 0.06612 0.06732 0.07592 Eigenvalues --- 0.07793 0.08734 0.09194 0.10540 0.12677 Eigenvalues --- 0.13325 0.14750 0.15781 0.15896 0.15972 Eigenvalues --- 0.15999 0.16008 0.16023 0.16055 0.16134 Eigenvalues --- 0.16921 0.17851 0.20111 0.20946 0.21638 Eigenvalues --- 0.22027 0.22550 0.22913 0.23337 0.24014 Eigenvalues --- 0.24160 0.24367 0.24606 0.24683 0.24997 Eigenvalues --- 0.25274 0.25905 0.26350 0.27711 0.28602 Eigenvalues --- 0.29581 0.29836 0.31049 0.32001 0.32468 Eigenvalues --- 0.33173 0.33967 0.34509 0.35055 0.35165 Eigenvalues --- 0.35349 0.35392 0.35431 0.35480 0.35547 Eigenvalues --- 0.35616 0.35753 0.35890 0.36009 0.36060 Eigenvalues --- 0.36157 0.36266 0.36754 0.41024 0.42480 Eigenvalues --- 0.42758 0.44233 0.44610 0.46058 0.46790 Eigenvalues --- 0.46922 0.48184 0.48413 0.49392 0.50116 Eigenvalues --- 0.51326 0.51824 0.52475 0.52836 0.53944 Eigenvalues --- 0.55489 0.56749 0.57246 0.59526 0.60788 Eigenvalues --- 0.65020 0.67703 1.42866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-3.88841429D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67763983D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001079 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 -0.00000 0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 -0.00000 0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 0.00000 0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 -0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 -0.00000 0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96314 -0.00000 0.00000 0.00000 0.00000 2.96314 R22 2.77290 -0.00000 0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 0.00000 0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 -0.00000 0.00000 -0.00000 -0.00000 2.77552 R25 2.98651 0.00000 0.00000 0.00000 0.00000 2.98651 R26 2.54025 0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 0.00000 0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 0.00000 0.00000 0.00000 0.00000 2.05727 R31 2.51989 -0.00000 0.00000 0.00000 0.00000 2.51989 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64456 -0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 -0.00000 0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 -0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79617 0.00000 0.00000 0.00000 0.00000 1.79617 A5 1.90787 -0.00000 0.00000 -0.00000 -0.00000 1.90787 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 0.00000 0.00000 0.00000 0.00000 1.99788 A10 2.15941 -0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 -0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88966 -0.00000 0.00000 0.00000 0.00000 1.88966 A17 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A18 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A19 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A20 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A21 1.97115 0.00000 0.00000 -0.00000 -0.00000 1.97114 A22 2.00502 0.00000 0.00000 -0.00000 -0.00000 2.00502 A23 2.00656 0.00000 0.00000 0.00000 0.00000 2.00656 A24 2.12703 -0.00000 0.00000 -0.00000 -0.00000 2.12703 A25 2.10828 -0.00000 0.00000 0.00000 0.00000 2.10828 A26 2.03169 -0.00000 0.00000 -0.00000 -0.00000 2.03169 A27 2.15129 0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94695 -0.00000 0.00000 0.00000 0.00000 1.94695 A29 2.08076 -0.00000 0.00000 0.00000 0.00000 2.08076 A30 2.10293 0.00000 0.00000 0.00000 0.00000 2.10293 A31 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A32 2.08294 0.00000 0.00000 0.00000 0.00000 2.08294 A33 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10749 0.00000 0.00000 -0.00000 -0.00000 2.10749 A35 2.07240 0.00000 0.00000 0.00000 0.00000 2.07241 A36 2.08697 -0.00000 0.00000 -0.00000 -0.00000 2.08697 A37 2.03479 0.00000 0.00000 0.00000 0.00000 2.03479 A38 2.06154 -0.00000 0.00000 -0.00000 -0.00000 2.06154 A39 2.17201 -0.00000 0.00000 -0.00000 -0.00000 2.17201 A40 2.12804 -0.00000 0.00000 -0.00000 -0.00000 2.12803 A41 2.05346 -0.00000 0.00000 -0.00000 -0.00000 2.05346 A42 2.11350 -0.00000 0.00000 -0.00000 -0.00000 2.11350 A43 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A44 2.18930 -0.00000 0.00000 -0.00000 -0.00000 2.18929 A45 2.02629 0.00000 0.00000 0.00000 0.00000 2.02629 A46 2.14644 0.00000 0.00000 0.00000 0.00000 2.14644 A47 1.92981 -0.00000 0.00000 -0.00000 -0.00000 1.92981 A48 1.94080 -0.00000 0.00000 0.00000 0.00000 1.94080 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19489 -0.00000 0.00000 -0.00000 -0.00000 2.19489 A51 2.09906 0.00000 0.00000 0.00000 0.00000 2.09906 A52 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A53 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A54 2.24915 -0.00000 0.00000 0.00000 0.00000 2.24915 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 A57 2.21202 0.00000 0.00000 0.00000 0.00000 2.21202 A58 2.12018 -0.00000 0.00000 -0.00000 -0.00000 2.12018 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07434 -0.00000 0.00000 -0.00000 -0.00000 2.07434 A61 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A62 2.10157 -0.00000 0.00000 -0.00000 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1.18541 D23 2.25194 0.00000 0.00000 0.00001 0.00001 2.25195 D24 0.09525 0.00000 0.00000 0.00001 0.00001 0.09526 D25 -1.97485 0.00000 0.00000 0.00001 0.00001 -1.97484 D26 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D27 -3.12538 0.00000 0.00000 0.00000 0.00000 -3.12538 D28 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D29 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D30 1.15002 -0.00000 0.00000 0.00000 0.00000 1.15002 D31 -1.34979 0.00000 0.00000 0.00000 0.00000 -1.34979 D32 -2.65835 -0.00000 0.00000 0.00000 0.00000 -2.65835 D33 -3.01850 0.00000 0.00000 0.00000 0.00000 -3.01849 D34 0.76487 0.00000 0.00000 0.00000 0.00000 0.76488 D35 -0.54369 0.00000 0.00000 0.00000 0.00000 -0.54368 D36 -0.92345 0.00000 0.00000 0.00000 0.00000 -0.92345 D37 2.85992 0.00000 0.00000 0.00000 0.00000 2.85992 D38 1.55136 0.00000 0.00000 0.00000 0.00000 1.55136 D39 -0.03813 0.00000 0.00000 -0.00000 -0.00000 -0.03813 D40 -2.56369 0.00000 0.00000 0.00000 0.00000 -2.56368 D41 2.45033 -0.00000 0.00000 -0.00000 -0.00000 2.45032 D42 -0.07523 -0.00000 0.00000 0.00000 0.00000 -0.07523 D43 0.10052 0.00000 0.00000 0.00000 0.00000 0.10052 D44 2.67384 -0.00000 0.00000 0.00000 0.00000 2.67384 D45 -2.36174 0.00000 0.00000 0.00000 0.00000 -2.36174 D46 0.21157 0.00000 0.00000 0.00000 0.00000 0.21157 D47 -2.85264 -0.00000 0.00000 0.00001 0.00001 -2.85263 D48 0.30340 -0.00000 0.00000 0.00001 0.00001 0.30340 D49 -0.25729 0.00000 0.00000 0.00000 0.00000 -0.25728 D50 2.89875 -0.00000 0.00000 0.00000 0.00000 2.89876 D51 2.32184 0.00000 0.00000 0.00001 0.00001 2.32185 D52 -0.80531 0.00000 0.00000 0.00001 0.00001 -0.80530 D53 0.03047 -0.00000 0.00000 -0.00001 -0.00001 0.03046 D54 3.04217 -0.00000 0.00000 -0.00001 -0.00001 3.04217 D55 -2.52105 0.00000 0.00000 -0.00001 -0.00001 -2.52106 D56 0.49065 -0.00000 0.00000 -0.00000 -0.00000 0.49065 D57 1.19110 -0.00000 0.00000 -0.00001 -0.00001 1.19109 D58 -2.08038 -0.00000 0.00000 -0.00001 -0.00001 -2.08039 D59 -0.21495 0.00000 0.00000 -0.00000 -0.00000 -0.21495 D60 -2.56675 -0.00000 0.00000 -0.00000 -0.00000 -2.56675 D61 2.31333 0.00000 0.00000 0.00000 0.00000 2.31334 D62 -0.03847 0.00000 0.00000 0.00000 0.00000 -0.03847 D63 3.13312 -0.00000 0.00000 -0.00000 -0.00000 3.13312 D64 -0.20402 0.00000 0.00000 -0.00000 -0.00000 -0.20402 D65 -0.02306 0.00000 0.00000 0.00000 0.00000 -0.02306 D66 2.92299 0.00000 0.00000 0.00000 0.00000 2.92299 D67 -2.84908 -0.00000 0.00000 -0.00000 -0.00000 -2.84909 D68 0.46852 -0.00000 0.00000 -0.00000 -0.00000 0.46852 D69 0.48412 -0.00000 0.00000 -0.00000 -0.00000 0.48412 D70 -2.48146 -0.00000 0.00000 -0.00000 -0.00000 -2.48146 D71 -0.25695 0.00000 0.00000 0.00000 0.00000 -0.25695 D72 2.69625 0.00000 0.00000 0.00000 0.00000 2.69625 D73 2.76717 -0.00000 0.00000 0.00000 0.00000 2.76717 D74 -0.24004 -0.00000 0.00000 0.00000 0.00000 -0.24004 D75 -0.09100 0.00000 0.00000 0.00000 0.00000 -0.09099 D76 3.02349 -0.00000 0.00000 -0.00000 -0.00000 3.02349 D77 1.24801 -0.00000 0.00000 0.00001 0.00001 1.24802 D78 -1.92069 -0.00000 0.00000 0.00000 0.00000 -1.92069 D79 -2.68762 0.00000 0.00000 0.00001 0.00001 -2.68761 D80 0.42687 -0.00000 0.00000 0.00000 0.00000 0.42687 D81 0.00533 0.00000 0.00000 -0.00000 -0.00000 0.00533 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D84 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D85 3.14109 0.00000 0.00000 -0.00001 -0.00001 3.14108 D86 -0.00051 -0.00000 0.00000 -0.00001 -0.00001 -0.00052 D87 -0.00121 -0.00000 0.00000 -0.00002 -0.00002 -0.00122 D88 3.14038 -0.00000 0.00000 -0.00002 -0.00002 3.14036 D89 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D90 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D91 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D92 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14143 D94 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D96 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D100 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D103 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-6.999710D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733262 5.276105 7.319208 2 9 0 -1.124126 7.878328 3.771854 3 9 0 3.834265 9.718496 3.961291 4 8 0 3.139161 5.677380 4.877613 5 1 0 3.376267 5.429700 3.957913 6 7 0 5.318355 7.406720 0.969481 7 7 0 4.494890 6.002087 2.518926 8 7 0 4.996971 7.113131 3.110065 9 7 0 2.017031 7.547517 8.471827 10 7 0 -0.448381 9.374291 15.437596 11 6 0 4.707952 6.228372 1.237022 12 6 0 5.478142 7.936512 2.169329 13 6 0 4.934107 7.260004 4.554914 14 6 0 3.530501 6.987231 5.059297 15 6 0 2.380859 8.044490 4.920580 16 6 0 1.044656 7.520232 4.566586 17 6 0 0.090949 8.347768 4.105486 18 6 0 0.283556 9.778287 4.193684 19 6 0 1.559021 10.217548 4.182557 20 6 0 2.589644 9.395839 4.384422 21 6 0 3.039718 7.615071 6.291403 22 6 0 2.290627 6.927842 7.363305 23 6 0 1.090228 5.482053 8.895663 24 6 0 1.333304 6.743638 9.357390 25 6 0 0.942630 7.293542 10.668639 26 6 0 0.246558 6.522471 11.606380 27 6 0 -0.113328 7.052184 12.832522 28 6 0 0.220986 8.374230 13.142782 29 6 0 0.916073 9.154791 12.215162 30 6 0 1.270831 8.614319 10.991128 31 6 0 -0.149466 8.927608 14.412418 32 1 0 4.412989 5.519301 0.476833 33 1 0 5.925061 8.892350 2.399108 34 1 0 0.837723 6.466667 4.694965 35 1 0 -0.579298 10.398534 4.430233 36 1 0 3.646803 8.420227 6.691239 37 1 0 0.580711 4.667187 9.387371 38 1 0 -0.020378 5.496236 11.383022 39 1 0 -0.652353 6.446757 13.551792 40 1 0 1.175009 10.179353 12.455905 41 1 0 1.809185 9.212570 10.267172 42 1 0 5.278855 8.256575 4.810858 43 1 0 5.595449 6.522452 5.016060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245947 0.000000 3 F 5.951862 5.292235 0.000000 4 O 2.845867 4.923667 4.201599 0.000000 5 H 3.744511 5.126786 4.313183 0.981536 0.000000 6 N 7.596806 7.041398 4.061744 4.797187 4.075665 7 N 5.585369 6.055035 4.040859 2.739861 1.910400 8 N 5.634124 6.204138 2.977314 2.938889 2.485854 9 N 2.562883 5.662690 5.325451 4.204161 5.167987 10 N 9.352162 11.780666 12.254188 11.749505 12.726777 11 C 6.837293 6.569693 4.512863 4.002324 3.132811 12 C 6.900953 6.794220 3.014785 4.231939 3.728407 13 C 4.671465 6.139845 2.757938 2.414676 2.476548 14 C 3.356370 4.910918 2.959341 1.379081 1.913828 15 C 3.719779 3.692168 2.415558 2.485976 2.958832 16 C 3.617626 2.337403 3.602869 2.807097 3.190174 17 C 4.739232 1.344653 3.988998 4.125379 4.396614 18 C 5.669232 2.401948 3.558809 5.043777 5.341410 19 C 5.855494 3.583281 2.339818 4.857270 5.126045 20 C 5.130163 4.058346 1.353599 3.791061 4.065826 21 C 2.869491 4.873914 3.238074 2.400695 3.214699 22 C 1.743800 5.046037 4.663075 2.909008 3.875531 23 C 1.714968 6.074448 7.058698 4.514533 5.441515 24 C 2.543188 6.206827 6.649998 4.946355 5.920683 25 C 3.989215 7.223510 7.696133 6.400993 7.377692 26 C 4.705695 8.068267 9.029597 7.372764 8.335963 27 C 6.079554 9.154230 10.069333 8.703410 9.673077 28 C 6.767523 9.479955 9.958043 9.170702 10.148294 29 C 6.299394 8.779591 8.772684 8.418678 9.386747 30 C 4.984026 7.641690 7.563664 7.035008 8.002548 31 C 8.197059 10.736506 11.212568 10.596772 11.574232 32 H 7.352427 6.861620 5.487223 4.584157 3.633282 33 H 7.406470 7.252842 2.737583 4.923439 4.573420 34 H 3.017628 2.587233 4.482403 2.439868 2.839499 35 H 6.319287 2.661154 4.490200 6.026308 6.368586 36 H 3.733830 5.619451 3.028740 3.327183 4.060482 37 H 2.444679 6.689689 8.095906 5.282431 6.154314 38 H 4.431511 8.051242 9.368449 7.234352 8.165407 39 H 6.775448 9.895411 11.082046 9.497837 10.454985 40 H 7.123142 9.273267 8.913052 9.030845 9.981012 41 H 4.918538 7.250771 6.642368 6.581318 7.521476 42 H 5.267471 6.497752 2.223920 3.351864 3.512631 43 H 4.666300 6.967004 3.798553 2.601281 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197791 6.630624 6.149572 0.000000 10 N 15.698820 14.237266 13.665019 7.611656 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431814 12 C 1.321305 2.197955 1.339576 7.200839 14.602664 13 C 3.608948 2.433212 1.453655 4.892259 12.323723 14 C 4.483190 2.890336 2.442518 3.774901 11.368318 15 C 4.964556 3.795850 3.315031 3.604263 10.971810 16 C 5.587177 4.289730 4.231782 4.024571 11.128592 17 C 6.168134 5.235847 5.155991 4.838919 11.391285 18 C 6.431876 5.899139 5.522099 5.126771 11.274950 19 C 5.688339 5.399732 4.754697 5.073133 11.463711 20 C 4.802529 4.315970 3.553866 4.522285 11.463103 21 C 5.792966 4.353255 3.768779 2.409295 9.945580 22 C 7.090659 5.402204 5.044668 1.299105 8.870257 23 C 9.187261 7.247409 7.169114 2.303202 7.766191 24 C 9.310067 7.570345 7.251762 1.377653 6.860295 25 C 10.641121 8.983553 8.579177 2.458622 5.385850 26 C 11.817304 10.044947 9.752061 3.743090 4.826389 27 C 13.052227 11.344983 10.983854 4.878467 3.505832 28 C 13.232857 11.694428 11.182836 5.072184 2.591206 29 C 12.202507 10.805761 10.184542 4.219952 3.506280 30 C 10.875393 9.433797 8.845838 2.835799 4.827455 31 C 14.591873 13.099004 12.550751 6.472170 1.157525 32 H 2.150521 2.099984 3.132929 8.589192 16.196244 33 H 2.149191 3.226975 2.128950 7.345692 14.520854 34 H 5.902457 4.280871 4.497685 4.101670 11.203235 35 H 7.463918 6.980632 6.605414 5.586028 11.055689 36 H 6.046470 4.896412 4.044288 2.566763 9.704614 37 H 10.040478 8.017375 8.055469 3.346273 7.734409 38 H 11.857228 9.960709 9.809687 4.102906 5.626906 39 H 13.960138 12.182610 11.890694 5.843229 3.488311 40 H 12.521691 11.278950 10.552433 4.848550 3.489127 41 H 10.100616 8.806562 8.111338 2.457410 5.644116 42 H 3.934462 3.309119 2.068724 4.954287 12.123453 43 H 4.151327 2.778073 2.083241 5.079189 12.380198 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070877 3.611974 1.516218 0.000000 15 C 4.720407 4.144176 2.695960 1.568028 0.000000 16 C 5.116115 5.057264 3.898163 2.589648 1.478376 17 C 5.834093 5.739310 4.984114 3.819861 2.449499 18 C 6.396799 5.871446 5.300930 4.368287 2.816579 19 C 5.874135 4.961423 4.502990 3.884631 2.437679 20 C 4.942287 3.921695 3.176061 2.672463 1.468741 21 C 5.500245 4.800075 2.594257 1.467357 1.580396 22 C 6.622994 6.176977 3.871094 2.617110 2.687368 23 C 8.502922 8.397721 6.064537 4.789383 4.902356 24 C 8.808753 8.382771 6.024632 4.833282 4.740767 25 C 10.211152 9.655182 7.301413 6.185113 5.972655 26 C 11.292215 10.882414 8.499426 7.339250 7.181345 27 C 12.584873 12.072707 9.697349 8.585146 8.354907 28 C 12.902894 12.175629 9.859334 8.844173 8.507549 29 C 11.977555 11.100244 8.855179 7.920855 7.522586 30 C 10.613629 9.797195 7.528520 6.552873 6.197453 31 C 14.299351 13.510939 11.215793 10.236606 9.862933 32 H 1.080589 3.137197 4.464567 4.892094 5.500274 33 H 3.150964 1.079889 2.879938 4.054627 4.431484 34 H 5.195462 5.483865 4.174848 2.766727 2.218490 35 H 7.452641 6.918513 6.345356 5.378025 3.813725 36 H 5.973169 4.902597 2.750845 2.174911 2.208852 37 H 9.268204 9.315227 7.001956 5.728533 5.882086 38 H 11.217595 11.003672 8.618633 7.404141 7.350013 39 H 13.432577 13.013947 10.621380 9.482134 9.287140 40 H 12.407871 11.373694 9.223831 8.393318 7.924193 41 H 9.942429 8.981349 6.797612 5.919208 5.502479 42 H 4.148715 2.668300 1.085132 2.174787 2.907817 43 H 3.892975 3.180755 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344243 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772646 2.378498 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638988 3.743036 4.083670 3.662319 2.647692 22 C 3.118494 4.179493 4.711674 4.634066 3.879969 23 C 4.785097 5.670686 6.420043 6.697615 6.157699 24 C 4.861916 5.630203 6.080701 6.236818 5.774337 25 C 6.107115 6.701622 6.966590 7.141359 6.828154 26 C 7.154803 7.721357 8.096282 8.395792 8.118065 27 C 8.359767 8.825046 9.067451 9.361527 9.174376 28 C 8.657880 9.038271 9.058788 9.245204 9.130339 29 C 7.822342 8.191396 8.070497 8.128073 8.011206 30 C 6.520961 6.991083 6.966691 7.000718 6.782227 31 C 10.017338 10.326029 10.263220 10.451457 10.405896 32 H 5.663521 6.312478 7.000441 6.629559 5.798396 33 H 5.513530 6.102881 5.985981 4.898892 3.914075 34 H 1.081343 2.108008 3.394880 3.853822 3.427202 35 H 3.307634 2.181819 1.088659 2.160210 3.324107 36 H 3.477831 4.397212 4.403810 3.725948 2.718604 37 H 5.620951 6.456382 7.292876 7.671616 7.171155 38 H 7.189900 7.817043 8.373465 8.753970 8.426121 39 H 9.206852 9.664319 9.977435 10.338840 10.161117 40 H 8.326420 8.617389 8.319845 8.282343 8.231884 41 H 5.995431 6.454967 6.287674 6.172124 5.937125 42 H 4.304685 5.236434 5.258282 4.251747 2.951547 43 H 4.680524 5.870302 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365238 0.000000 25 C 4.864294 3.588324 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975517 4.405986 3.776835 2.419854 28 C 7.447347 6.306965 5.211362 4.269107 2.794645 29 C 6.478544 5.512641 4.953626 3.762260 2.420059 30 C 5.120047 4.128594 3.772887 2.484442 1.398630 31 C 8.822956 7.722896 6.621426 5.702775 4.228325 32 H 6.331457 7.342473 9.050902 9.478806 10.911656 33 H 5.010649 6.458455 8.786976 8.609233 9.786007 34 H 2.952326 3.073052 4.321931 4.696863 6.031543 35 H 4.930405 5.374484 6.848297 6.425978 7.132667 36 H 1.084756 2.125581 4.475312 3.907888 4.939805 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869495 5.064266 4.650159 3.401998 40 H 6.932083 6.144225 5.894670 4.629254 3.402385 41 H 4.457910 3.726152 4.039145 2.673909 2.143539 42 H 2.759941 4.148496 6.475199 6.207037 7.351454 43 H 3.058116 4.073788 6.035790 6.087853 7.361722 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384276 0.000000 31 C 3.716904 2.452468 1.433680 2.452534 3.717610 32 H 11.926120 13.247654 13.643672 12.776290 11.401873 33 H 11.074096 12.194445 12.175034 11.023327 9.775580 34 H 6.936876 8.213839 8.682441 7.986583 6.666458 35 H 8.197743 9.056139 8.980355 8.024222 7.046399 36 H 6.270706 7.329767 7.304844 6.205658 4.916499 37 H 2.911656 4.247230 5.289110 5.314834 4.316035 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631933 9.740293 9.747659 8.640855 7.374821 43 H 8.487813 9.693701 9.917537 8.980692 7.666790 31 32 33 34 35 31 C 0.000000 32 H 15.054339 0.000000 33 H 13.461826 4.166409 0.000000 34 H 10.072719 5.610051 6.085713 0.000000 35 H 10.099129 8.022420 6.978592 4.187793 0.000000 36 H 8.618916 6.900816 4.882187 3.961368 5.185150 37 H 6.628382 9.737050 9.759606 5.032183 7.665976 38 H 4.579107 11.772860 11.295687 6.812355 8.525619 39 H 2.673611 14.052489 13.176709 8.981320 9.941063 40 H 2.673770 13.255141 11.196362 8.609877 8.218092 41 H 4.593537 10.782893 8.885348 6.287544 6.417260 42 H 11.050201 5.198669 2.576495 4.789662 6.249066 43 H 11.272994 4.796781 3.545913 4.768875 7.314007 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634060 2.243045 0.000000 39 H 8.333338 4.693583 2.450805 0.000000 40 H 6.514266 6.336645 4.950920 4.297965 0.000000 41 H 4.097797 4.789959 4.289936 4.949507 2.475359 42 H 2.495238 7.476680 8.882268 10.717211 8.887372 43 H 3.194526 6.906372 8.551540 10.578255 9.394919 41 42 43 41 H 0.000000 42 H 6.536353 0.000000 43 H 7.010471 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202193 0.0637653 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4153207716 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000007 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3189. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3248 1777. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3189. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2215 163. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000001039 0.000000083 -0.000000482 2 9 0.000000599 0.000001919 -0.000000484 3 9 0.000001411 -0.000000077 0.000000623 4 8 -0.000000426 0.000000032 -0.000000199 5 1 -0.000000378 0.000000068 -0.000000229 6 7 0.000000870 -0.000000082 0.000000496 7 7 0.000000147 -0.000000162 0.000000054 8 7 0.000000429 -0.000000366 0.000000293 9 7 -0.000000197 -0.000000281 -0.000000023 10 7 -0.000000684 -0.000000536 -0.000000033 11 6 0.000000310 0.000000011 0.000000218 12 6 0.000000893 -0.000000399 0.000000595 13 6 0.000000241 -0.000000706 0.000000369 14 6 -0.000000043 -0.000000160 0.000000035 15 6 0.000000497 0.000000144 0.000000085 16 6 0.000000297 0.000000947 -0.000000199 17 6 0.000000886 0.000001273 -0.000000148 18 6 0.000001329 0.000001369 0.000000131 19 6 0.000001312 0.000000760 0.000000400 20 6 0.000001153 0.000000308 0.000000475 21 6 0.000000098 -0.000000193 0.000000138 22 6 -0.000000328 -0.000000105 -0.000000069 23 6 -0.000001165 0.000000062 -0.000000596 24 6 -0.000000748 -0.000000115 -0.000000268 25 6 -0.000000684 -0.000000228 -0.000000255 26 6 -0.000001181 -0.000000136 -0.000000515 27 6 -0.000001120 -0.000000132 -0.000000412 28 6 -0.000000711 -0.000000373 -0.000000086 29 6 -0.000000285 -0.000000541 0.000000144 30 6 -0.000000248 -0.000000428 0.000000052 31 6 -0.000000592 -0.000000599 -0.000000300 32 1 0.000000205 0.000000312 -0.000000040 33 1 0.000001236 -0.000000638 0.000000862 34 1 -0.000000073 0.000001003 -0.000000447 35 1 0.000001553 0.000001555 0.000000131 36 1 0.000000387 -0.000000575 0.000000407 37 1 -0.000001614 0.000000158 -0.000000802 38 1 -0.000001541 0.000000004 -0.000000751 39 1 -0.000001501 -0.000000147 -0.000000679 40 1 0.000000125 -0.000000661 0.000000306 41 1 0.000000089 -0.000000487 0.000000227 42 1 0.000000605 -0.000000860 0.000000623 43 1 -0.000000112 -0.000001022 0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001919 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000040 Search for a local minimum. Step number 242 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 DE= 3.64D-12 DEPred=-7.00D-12 R=-5.20D-01 Trust test=-5.20D-01 RLast= 4.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00268 0.00308 0.00428 0.00813 0.01031 Eigenvalues --- 0.01224 0.01536 0.01579 0.01695 0.01833 Eigenvalues --- 0.01876 0.01977 0.02049 0.02079 0.02116 Eigenvalues --- 0.02138 0.02170 0.02181 0.02195 0.02220 Eigenvalues --- 0.02228 0.02235 0.02288 0.02356 0.02448 Eigenvalues --- 0.02518 0.02571 0.02598 0.02658 0.02866 Eigenvalues --- 0.03655 0.03994 0.04478 0.05527 0.05656 Eigenvalues --- 0.05926 0.05988 0.06612 0.06732 0.07592 Eigenvalues --- 0.07793 0.08734 0.09194 0.10540 0.12677 Eigenvalues --- 0.13325 0.14750 0.15781 0.15896 0.15972 Eigenvalues --- 0.15999 0.16008 0.16023 0.16055 0.16134 Eigenvalues --- 0.16921 0.17851 0.20111 0.20946 0.21638 Eigenvalues --- 0.22027 0.22550 0.22913 0.23337 0.24014 Eigenvalues --- 0.24160 0.24367 0.24606 0.24683 0.24997 Eigenvalues --- 0.25274 0.25905 0.26350 0.27711 0.28602 Eigenvalues --- 0.29581 0.29836 0.31049 0.32001 0.32468 Eigenvalues --- 0.33173 0.33967 0.34509 0.35055 0.35165 Eigenvalues --- 0.35349 0.35392 0.35431 0.35480 0.35547 Eigenvalues --- 0.35616 0.35753 0.35890 0.36009 0.36060 Eigenvalues --- 0.36157 0.36266 0.36754 0.41024 0.42480 Eigenvalues --- 0.42758 0.44233 0.44610 0.46058 0.46790 Eigenvalues --- 0.46922 0.48184 0.48413 0.49392 0.50116 Eigenvalues --- 0.51326 0.51824 0.52475 0.52836 0.53944 Eigenvalues --- 0.55489 0.56749 0.57246 0.59526 0.60788 Eigenvalues --- 0.65020 0.67703 1.42866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-3.46330951D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67763993D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001529 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 -0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 -0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 -0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96314 -0.00000 0.00000 -0.00000 -0.00000 2.96314 R22 2.77290 0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 -0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98651 -0.00000 0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 -0.00000 0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 -0.00000 0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 -0.00000 0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 0.00000 0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 -0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64280 -0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 -0.00000 0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 -0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79617 -0.00000 0.00000 -0.00000 -0.00000 1.79617 A5 1.90787 0.00000 0.00000 0.00000 0.00000 1.90787 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99788 -0.00000 0.00000 0.00000 0.00000 1.99788 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93104 -0.00000 0.00000 -0.00000 -0.00000 1.93104 A16 1.88966 0.00000 0.00000 -0.00000 -0.00000 1.88966 A17 1.90191 -0.00000 0.00000 0.00000 0.00000 1.90191 A18 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A19 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A20 1.90505 -0.00000 0.00000 -0.00000 -0.00000 1.90505 A21 1.97114 -0.00000 0.00000 0.00000 0.00000 1.97115 A22 2.00502 0.00000 0.00000 0.00000 0.00000 2.00502 A23 2.00656 0.00000 0.00000 -0.00000 -0.00000 2.00656 A24 2.12703 -0.00000 0.00000 0.00000 0.00000 2.12703 A25 2.10828 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.18930 A45 2.02629 -0.00000 0.00000 -0.00000 -0.00000 2.02629 A46 2.14644 0.00000 0.00000 -0.00000 -0.00000 2.14644 A47 1.92981 -0.00000 0.00000 0.00000 0.00000 1.92981 A48 1.94080 -0.00000 0.00000 -0.00000 -0.00000 1.94080 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19489 0.00000 0.00000 0.00000 0.00000 2.19489 A51 2.09906 -0.00000 0.00000 -0.00000 -0.00000 2.09906 A52 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A53 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A54 2.24915 -0.00000 0.00000 -0.00000 -0.00000 2.24915 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07772 -0.00000 0.00000 -0.00000 -0.00000 2.07772 A57 2.21202 0.00000 0.00000 0.00000 0.00000 2.21202 A58 2.12018 0.00000 0.00000 0.00000 0.00000 2.12018 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07434 -0.00000 0.00000 0.00000 0.00000 2.07434 A61 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A62 2.10157 0.00000 0.00000 -0.00000 -0.00000 2.10157 A63 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A64 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A66 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A67 2.09400 0.00000 0.00000 0.00000 0.00000 2.09400 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09528 -0.00000 0.00000 -0.00000 -0.00000 2.09528 A70 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A72 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A73 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07645 -0.00000 0.00000 0.00000 0.00000 2.07645 A75 2.09790 0.00000 0.00000 -0.00000 -0.00000 2.09790 A76 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A77 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00920 -0.00000 0.00000 0.00000 0.00000 0.00920 D2 3.12516 0.00000 0.00000 0.00000 0.00000 3.12517 D3 -0.00783 0.00000 0.00000 -0.00000 -0.00000 -0.00783 D4 3.14005 -0.00000 0.00000 -0.00000 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D41 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 D42 -0.07523 -0.00000 0.00000 -0.00000 -0.00000 -0.07523 D43 0.10052 -0.00000 0.00000 -0.00000 -0.00000 0.10052 D44 2.67384 -0.00000 0.00000 -0.00000 -0.00000 2.67384 D45 -2.36174 -0.00000 0.00000 -0.00000 -0.00000 -2.36175 D46 0.21157 -0.00000 0.00000 -0.00000 -0.00000 0.21157 D47 -2.85263 -0.00000 0.00000 -0.00001 -0.00001 -2.85264 D48 0.30340 -0.00000 0.00000 -0.00001 -0.00001 0.30340 D49 -0.25728 -0.00000 0.00000 -0.00000 -0.00000 -0.25729 D50 2.89876 0.00000 0.00000 -0.00000 -0.00000 2.89875 D51 2.32185 -0.00000 0.00000 -0.00001 -0.00001 2.32184 D52 -0.80530 -0.00000 0.00000 -0.00001 -0.00001 -0.80531 D53 0.03046 0.00000 0.00000 0.00001 0.00001 0.03047 D54 3.04217 0.00000 0.00000 0.00001 0.00001 3.04217 D55 -2.52106 -0.00000 0.00000 0.00001 0.00001 -2.52105 D56 0.49065 0.00000 0.00000 0.00000 0.00000 0.49065 D57 1.19109 0.00000 0.00000 0.00001 0.00001 1.19110 D58 -2.08039 0.00000 0.00000 0.00001 0.00001 -2.08038 D59 -0.21495 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D96 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00023 0.00000 0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D100 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D103 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D104 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D105 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 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 0.000074 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.173493D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733254 5.276104 7.319203 2 9 0 -1.124127 7.878344 3.771871 3 9 0 3.834270 9.718496 3.961290 4 8 0 3.139161 5.677378 4.877608 5 1 0 3.376268 5.429698 3.957909 6 7 0 5.318346 7.406719 0.969476 7 7 0 4.494899 6.002077 2.518924 8 7 0 4.996972 7.113127 3.110061 9 7 0 2.017040 7.547511 8.471829 10 7 0 -0.448396 9.374300 15.437585 11 6 0 4.707955 6.228365 1.237020 12 6 0 5.478132 7.936512 2.169324 13 6 0 4.934109 7.259999 4.554911 14 6 0 3.530504 6.987228 5.059294 15 6 0 2.380865 8.044489 4.920582 16 6 0 1.044659 7.520237 4.566589 17 6 0 0.090951 8.347779 4.105501 18 6 0 0.283562 9.778297 4.193711 19 6 0 1.559028 10.217553 4.182578 20 6 0 2.589651 9.395841 4.384431 21 6 0 3.039725 7.615066 6.291403 22 6 0 2.290632 6.927837 7.363304 23 6 0 1.090220 5.482053 8.895658 24 6 0 1.333306 6.743635 9.357389 25 6 0 0.942632 7.293540 10.668637 26 6 0 0.246576 6.522463 11.606387 27 6 0 -0.113313 7.052178 12.832526 28 6 0 0.220981 8.374232 13.142776 29 6 0 0.916052 9.154799 12.215148 30 6 0 1.270813 8.614324 10.991116 31 6 0 -0.149477 8.927614 14.412409 32 1 0 4.412996 5.519291 0.476831 33 1 0 5.925043 8.892354 2.399101 34 1 0 0.837724 6.466671 4.694961 35 1 0 -0.579288 10.398544 4.430272 36 1 0 3.646812 8.420218 6.691241 37 1 0 0.580692 4.667191 9.387362 38 1 0 -0.020342 5.496222 11.383037 39 1 0 -0.652325 6.446747 13.551803 40 1 0 1.174971 10.179367 12.455882 41 1 0 1.809154 9.212579 10.267154 42 1 0 5.278859 8.256570 4.810854 43 1 0 5.595452 6.522446 5.016055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245936 0.000000 3 F 5.951865 5.292233 0.000000 4 O 2.845871 4.923670 4.201601 0.000000 5 H 3.744514 5.126795 4.313186 0.981536 0.000000 6 N 7.596805 7.041399 4.061742 4.797183 4.075661 7 N 5.585374 6.055056 4.040869 2.739863 1.910401 8 N 5.634127 6.204144 2.977318 2.938888 2.485852 9 N 2.562883 5.662684 5.325454 4.204161 5.167989 10 N 9.352161 11.780636 12.254184 11.749506 12.726779 11 C 6.837295 6.569709 4.512870 4.002322 3.132809 12 C 6.900952 6.794215 3.014779 4.231936 3.728403 13 C 4.671470 6.139847 2.757942 2.414677 2.476547 14 C 3.356373 4.910919 2.959344 1.379081 1.913828 15 C 3.719777 3.692169 2.415559 2.485975 2.958834 16 C 3.617620 2.337403 3.602868 2.807098 3.190180 17 C 4.739222 1.344653 3.988997 4.125382 4.396622 18 C 5.669220 2.401948 3.558809 5.043778 5.341418 19 C 5.855484 3.583280 2.339818 4.857271 5.126051 20 C 5.130160 4.058346 1.353599 3.791062 4.065831 21 C 2.869491 4.873912 3.238078 2.400695 3.214699 22 C 1.743800 5.046032 4.663078 2.909010 3.875532 23 C 1.714969 6.074433 7.058700 4.514536 5.441519 24 C 2.543188 6.206815 6.650000 4.946357 5.920685 25 C 3.989215 7.223495 7.696134 6.400995 7.377694 26 C 4.705695 8.068264 9.029600 7.372766 8.335966 27 C 6.079554 9.154222 10.069334 8.703412 9.673079 28 C 6.767523 9.479931 9.958041 9.170703 10.148296 29 C 6.299394 8.779555 8.772680 8.418679 9.386748 30 C 4.984025 7.641656 7.563661 7.035009 8.002549 31 C 8.197059 10.736479 11.212565 10.596773 11.574234 32 H 7.352429 6.861643 5.487231 4.584156 3.633281 33 H 7.406468 7.252827 2.737568 4.923435 4.573415 34 H 3.017627 2.587233 4.482401 2.439868 2.839501 35 H 6.319269 2.661156 4.490200 6.026308 6.368594 36 H 3.733831 5.619449 3.028745 3.327183 4.060482 37 H 2.444679 6.689668 8.095907 5.282435 6.154318 38 H 4.431512 8.051255 9.368455 7.234354 8.165410 39 H 6.775448 9.895410 11.082049 9.497839 10.454987 40 H 7.123141 9.273220 8.913045 9.030846 9.981013 41 H 4.918537 7.250726 6.642361 6.581320 7.521477 42 H 5.267477 6.497751 2.223922 3.351864 3.512630 43 H 4.666308 6.967007 3.798556 2.601283 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197789 6.630628 6.149572 0.000000 10 N 15.698817 14.237270 13.665020 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830940 15.431815 12 C 1.321305 2.197955 1.339576 7.200837 14.602661 13 C 3.608948 2.433211 1.453655 4.892260 12.323726 14 C 4.483187 2.890340 2.442517 3.774901 11.368319 15 C 4.964553 3.795859 3.315032 3.604263 10.971803 16 C 5.587174 4.289743 4.231784 4.024570 11.128580 17 C 6.168136 5.235867 5.155997 4.838912 11.391258 18 C 6.431883 5.899162 5.522107 5.126758 11.274914 19 C 5.688346 5.399752 4.754705 5.073123 11.463682 20 C 4.802530 4.315984 3.553871 4.522282 11.463089 21 C 5.792964 4.353259 3.768779 2.409295 9.945578 22 C 7.090658 5.402208 5.044670 1.299105 8.870257 23 C 9.187260 7.247414 7.169117 2.303202 7.766191 24 C 9.310065 7.570349 7.251764 1.377653 6.860295 25 C 10.641119 8.983558 8.579178 2.458622 5.385850 26 C 11.817302 10.044951 9.752061 3.743090 4.826389 27 C 13.052225 11.344987 10.983855 4.878467 3.505832 28 C 13.232855 11.694432 11.182837 5.072183 2.591206 29 C 12.202504 10.805765 10.184544 4.219951 3.506280 30 C 10.875390 9.433802 8.845840 2.835799 4.827455 31 C 14.591870 13.099007 12.550752 6.472169 1.157525 32 H 2.150522 2.099984 3.132929 8.589195 16.196246 33 H 2.149191 3.226975 2.128950 7.345687 14.520849 34 H 5.902448 4.280877 4.497683 4.101674 11.203231 35 H 7.463928 6.980655 6.605422 5.586008 11.055638 36 H 6.046470 4.896416 4.044289 2.566762 9.704614 37 H 10.040478 8.017380 8.055473 3.346273 7.734410 38 H 11.857227 9.960712 9.809687 4.102906 5.626906 39 H 13.960137 12.182614 11.890694 5.843229 3.488312 40 H 12.521688 11.278955 10.552436 4.848549 3.489126 41 H 10.100613 8.806567 8.111342 2.457409 5.644116 42 H 3.934462 3.309119 2.068723 4.954288 12.123456 43 H 4.151329 2.778069 2.083241 5.079189 12.380203 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070878 3.611970 1.516218 0.000000 15 C 4.720411 4.144170 2.695959 1.568028 0.000000 16 C 5.116121 5.057257 3.898164 2.589648 1.478377 17 C 5.834108 5.739306 4.984116 3.819861 2.449500 18 C 6.396819 5.871446 5.300932 4.368287 2.816578 19 C 5.874153 4.961423 4.502991 3.884630 2.437678 20 C 4.942298 3.921691 3.176062 2.672464 1.468742 21 C 5.500247 4.800073 2.594257 1.467357 1.580396 22 C 6.622996 6.176975 3.871096 2.617111 2.687368 23 C 8.502924 8.397721 6.064541 4.789386 4.902353 24 C 8.808754 8.382769 6.024634 4.833284 4.740766 25 C 10.211154 9.655180 7.301415 6.185114 5.972652 26 C 11.292217 10.882411 8.499426 7.339251 7.181347 27 C 12.584874 12.072704 9.697349 8.585147 8.354907 28 C 12.902895 12.175627 9.859337 8.844173 8.507544 29 C 11.977555 11.100242 8.855184 7.920856 7.522576 30 C 10.613630 9.797193 7.528524 6.552874 6.197444 31 C 14.299352 13.510937 11.215795 10.236607 9.862927 32 H 1.080589 3.137197 4.464567 4.892096 5.500282 33 H 3.150964 1.079889 2.879939 4.054621 4.431471 34 H 5.195462 5.483854 4.174848 2.766727 2.218490 35 H 7.452663 6.918513 6.345357 5.378023 3.813724 36 H 5.973171 4.902595 2.750845 2.174911 2.208852 37 H 9.268206 9.315227 7.001963 5.728537 5.882082 38 H 11.217597 11.003669 8.618631 7.404142 7.350019 39 H 13.432579 13.013944 10.621379 9.482135 9.287141 40 H 12.407871 11.373692 9.223838 8.393319 7.924180 41 H 9.942429 8.981347 6.797620 5.919209 5.502465 42 H 4.148715 2.668300 1.085132 2.174787 2.907815 43 H 3.892974 3.180759 1.092709 2.117050 3.557990 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411876 1.446120 0.000000 19 C 2.772644 2.378496 1.349031 0.000000 20 C 2.436816 2.723919 2.345356 1.333469 0.000000 21 C 2.638988 3.743034 4.083665 3.662315 2.647692 22 C 3.118493 4.179487 4.711664 4.634058 3.879967 23 C 4.785092 5.670672 6.420025 6.697601 6.157694 24 C 4.861912 5.630191 6.080683 6.236804 5.774333 25 C 6.107109 6.701607 6.966567 7.141342 6.828147 26 C 7.154805 7.721353 8.096270 8.395782 8.118063 27 C 8.359766 8.825037 9.067434 9.361513 9.174371 28 C 8.657871 9.038249 9.058757 9.245180 9.130328 29 C 7.822325 8.191364 8.070455 8.128040 8.011190 30 C 6.520945 6.991053 6.966651 7.000686 6.782212 31 C 10.017327 10.326005 10.263186 10.451430 10.405884 32 H 5.663532 6.312500 7.000468 6.629582 5.798410 33 H 5.513516 6.102867 5.985969 4.898880 3.914061 34 H 1.081342 2.108008 3.394880 3.853820 3.427202 35 H 3.307634 2.181819 1.088659 2.160210 3.324107 36 H 3.477831 4.397209 4.403804 3.725942 2.718603 37 H 5.620942 6.456364 7.292854 7.671600 7.171149 38 H 7.189911 7.817051 8.373466 8.753970 8.426125 39 H 9.206856 9.664316 9.977425 10.338832 10.161116 40 H 8.326397 8.617348 8.319792 8.282302 8.231863 41 H 5.995408 6.454926 6.287622 6.172083 5.937103 42 H 4.304683 5.236433 5.258281 4.251744 2.951545 43 H 4.680525 5.870304 6.284345 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615457 2.219634 1.365237 0.000000 25 C 4.864294 3.588323 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975517 4.405987 3.776835 2.419854 28 C 7.447346 6.306965 5.211362 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120046 4.128594 3.772887 2.484441 1.398630 31 C 8.822955 7.722896 6.621426 5.702775 4.228325 32 H 6.331461 7.342476 9.050904 9.478809 10.911659 33 H 5.010643 6.458451 8.786974 8.609229 9.786003 34 H 2.952328 3.073056 4.321930 4.696865 6.031544 35 H 4.930397 5.374470 6.848271 6.425952 7.132635 36 H 1.084756 2.125581 4.475313 3.907888 4.939805 37 H 4.931711 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869495 5.064266 4.650159 3.401998 40 H 6.932081 6.144224 5.894670 4.629253 3.402385 41 H 4.457908 3.726152 4.039145 2.673909 2.143539 42 H 2.759942 4.148498 6.475204 6.207040 7.351457 43 H 3.058115 4.073789 6.035797 6.087856 7.361725 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406123 1.384276 0.000000 31 C 3.716903 2.452468 1.433680 2.452534 3.717609 32 H 11.926123 13.247657 13.643674 12.776291 11.401874 33 H 11.074090 12.194439 12.175029 11.023322 9.775576 34 H 6.936885 8.213846 8.682439 7.986575 6.666450 35 H 8.197724 9.056112 8.980311 8.024165 7.046346 36 H 6.270705 7.329765 7.304843 6.205659 4.916501 37 H 2.911656 4.247230 5.289110 5.314834 4.316035 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631933 9.740293 9.747662 8.640861 7.374827 43 H 8.487811 9.693701 9.917542 8.980701 7.666799 31 32 33 34 35 31 C 0.000000 32 H 15.054340 0.000000 33 H 13.461820 4.166409 0.000000 34 H 10.072716 5.610055 6.085698 0.000000 35 H 10.099081 8.022450 6.978580 4.187793 0.000000 36 H 8.618915 6.900819 4.882183 3.961370 5.185140 37 H 6.628382 9.737052 9.759605 5.032179 7.665945 38 H 4.579107 11.772865 11.295681 6.812372 8.525615 39 H 2.673612 14.052492 13.176704 8.981331 9.941044 40 H 2.673770 13.255142 11.196358 8.609863 8.218022 41 H 4.593537 10.782893 8.885344 6.287529 6.417193 42 H 11.050204 5.198670 2.576495 4.789660 6.249063 43 H 11.272999 4.796778 3.545919 4.768876 7.314006 36 37 38 39 40 36 H 0.000000 37 H 5.545753 0.000000 38 H 6.634057 2.243046 0.000000 39 H 8.333335 4.693583 2.450805 0.000000 40 H 6.514268 6.336645 4.950920 4.297965 0.000000 41 H 4.097801 4.789959 4.289937 4.949507 2.475358 42 H 2.495239 7.476687 8.882265 10.717210 8.887379 43 H 3.194524 6.906382 8.551534 10.578253 9.394932 41 42 43 41 H 0.000000 42 H 6.536361 0.000000 43 H 7.010485 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202195 0.0637653 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4155669467 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000017 0.000012 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3426 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1798. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2312 1533. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000951 0.000000065 -0.000000533 2 9 0.000000602 0.000001885 -0.000000481 3 9 0.000001325 -0.000000082 0.000000711 4 8 -0.000000405 0.000000007 -0.000000340 5 1 -0.000000401 0.000000037 -0.000000144 6 7 0.000000964 -0.000000158 0.000000453 7 7 -0.000000121 -0.000000047 0.000000051 8 7 0.000000493 -0.000000393 0.000000489 9 7 -0.000000386 -0.000000200 -0.000000129 10 7 -0.000000529 -0.000000753 -0.000000356 11 6 0.000000385 0.000000075 0.000000138 12 6 0.000000922 -0.000000506 0.000000499 13 6 0.000000166 -0.000000569 0.000000395 14 6 -0.000000077 -0.000000351 0.000000251 15 6 0.000000562 0.000000531 0.000000077 16 6 0.000000313 0.000000914 -0.000000131 17 6 0.000000759 0.000001322 -0.000000165 18 6 0.000001440 0.000001227 0.000000078 19 6 0.000001586 0.000000832 0.000000350 20 6 0.000000957 0.000000199 0.000000429 21 6 0.000000225 -0.000000257 0.000000175 22 6 -0.000000387 -0.000000169 -0.000000095 23 6 -0.000001058 0.000000089 -0.000000619 24 6 -0.000000761 -0.000000117 -0.000000260 25 6 -0.000000753 -0.000000173 -0.000000247 26 6 -0.000001164 -0.000000083 -0.000000620 27 6 -0.000001235 -0.000000261 -0.000000476 28 6 -0.000000672 -0.000000505 -0.000000221 29 6 -0.000000111 -0.000000429 0.000000067 30 6 -0.000000233 -0.000000552 0.000000007 31 6 -0.000000827 -0.000000226 0.000000376 32 1 0.000000186 0.000000347 -0.000000038 33 1 0.000001262 -0.000000682 0.000000875 34 1 -0.000000104 0.000000931 -0.000000420 35 1 0.000001486 0.000001606 0.000000035 36 1 0.000000350 -0.000000538 0.000000422 37 1 -0.000001526 0.000000144 -0.000000802 38 1 -0.000001598 0.000000041 -0.000000761 39 1 -0.000001558 -0.000000116 -0.000000657 40 1 0.000000193 -0.000000677 0.000000382 41 1 0.000000158 -0.000000511 0.000000267 42 1 0.000000619 -0.000000836 0.000000638 43 1 -0.000000095 -0.000001059 0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001885 RMS 0.000000661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000346 RMS 0.000000076 Search for a local minimum. Step number 243 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 DE= 1.91D-11 DEPred=-1.17D-11 R=-1.63D+00 Trust test=-1.63D+00 RLast= 6.77D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00268 0.00308 0.00428 0.00813 0.01031 Eigenvalues --- 0.01224 0.01536 0.01579 0.01695 0.01833 Eigenvalues --- 0.01876 0.01977 0.02049 0.02079 0.02116 Eigenvalues --- 0.02138 0.02170 0.02181 0.02195 0.02220 Eigenvalues --- 0.02228 0.02235 0.02288 0.02356 0.02448 Eigenvalues --- 0.02518 0.02571 0.02598 0.02658 0.02866 Eigenvalues --- 0.03655 0.03994 0.04478 0.05527 0.05656 Eigenvalues --- 0.05926 0.05988 0.06612 0.06732 0.07592 Eigenvalues --- 0.07793 0.08734 0.09194 0.10540 0.12677 Eigenvalues --- 0.13325 0.14750 0.15781 0.15896 0.15972 Eigenvalues --- 0.15999 0.16008 0.16023 0.16055 0.16134 Eigenvalues --- 0.16921 0.17851 0.20111 0.20946 0.21638 Eigenvalues --- 0.22027 0.22550 0.22913 0.23337 0.24014 Eigenvalues --- 0.24160 0.24367 0.24606 0.24683 0.24997 Eigenvalues --- 0.25274 0.25905 0.26350 0.27711 0.28602 Eigenvalues --- 0.29581 0.29836 0.31049 0.32001 0.32468 Eigenvalues --- 0.33173 0.33967 0.34509 0.35055 0.35165 Eigenvalues --- 0.35349 0.35392 0.35431 0.35480 0.35547 Eigenvalues --- 0.35616 0.35753 0.35890 0.36009 0.36060 Eigenvalues --- 0.36157 0.36266 0.36754 0.41024 0.42480 Eigenvalues --- 0.42758 0.44233 0.44610 0.46058 0.46790 Eigenvalues --- 0.46922 0.48184 0.48413 0.49392 0.50116 Eigenvalues --- 0.51326 0.51824 0.52475 0.52836 0.53944 Eigenvalues --- 0.55489 0.56749 0.57246 0.59526 0.60788 Eigenvalues --- 0.65020 0.67703 1.42866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-1.37383743D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67763985D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003124 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 -0.00000 0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R4 2.55793 -0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 0.00000 0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 -0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 0.00000 0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 -0.00000 0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96314 -0.00000 0.00000 0.00000 0.00000 2.96315 R22 2.77290 -0.00000 0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 0.00000 0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 -0.00000 0.00000 -0.00000 -0.00000 2.77552 R25 2.98651 0.00000 0.00000 0.00000 0.00000 2.98652 R26 2.54025 -0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 0.00000 0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 0.00000 0.00000 0.00000 0.00000 2.05727 R31 2.51989 -0.00000 0.00000 0.00000 0.00000 2.51989 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57993 R35 2.04002 -0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64456 -0.00000 0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64280 0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 0.00000 0.00000 2.70926 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 -0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79617 -0.00000 0.00000 0.00000 0.00000 1.79617 A5 1.90787 -0.00000 0.00000 -0.00000 -0.00000 1.90787 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 0.00000 0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 -0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 -0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88966 -0.00000 0.00000 0.00000 0.00000 1.88966 A17 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A18 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A19 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A20 1.90505 0.00000 0.00000 0.00000 0.00000 1.90505 A21 1.97115 -0.00000 0.00000 -0.00000 -0.00000 1.97114 A22 2.00502 -0.00000 0.00000 -0.00000 -0.00000 2.00502 A23 2.00656 0.00000 0.00000 0.00000 0.00000 2.00656 A24 2.12703 0.00000 0.00000 -0.00000 -0.00000 2.12703 A25 2.10828 -0.00000 0.00000 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2.18930 -0.00000 0.00000 -0.00000 -0.00000 2.18929 A45 2.02629 0.00000 0.00000 0.00000 0.00000 2.02629 A46 2.14644 -0.00000 0.00000 0.00000 0.00000 2.14644 A47 1.92981 0.00000 0.00000 -0.00000 -0.00000 1.92981 A48 1.94080 0.00000 0.00000 0.00000 0.00000 1.94080 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19489 -0.00000 0.00000 -0.00000 -0.00000 2.19489 A51 2.09906 0.00000 0.00000 0.00000 0.00000 2.09906 A52 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A53 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A54 2.24915 -0.00000 0.00000 -0.00000 -0.00000 2.24915 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 A57 2.21202 -0.00000 0.00000 0.00000 0.00000 2.21202 A58 2.12018 -0.00000 0.00000 -0.00000 -0.00000 2.12018 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07434 -0.00000 0.00000 -0.00000 -0.00000 2.07434 A61 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A62 2.10157 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00001 0.00001 3.14005 D5 -0.81324 -0.00000 0.00000 -0.00001 -0.00001 -0.81325 D6 1.73351 -0.00000 0.00000 -0.00001 -0.00001 1.73350 D7 2.95449 0.00000 0.00000 -0.00001 -0.00001 2.95449 D8 -0.00820 -0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D10 0.00769 0.00000 0.00000 -0.00000 -0.00000 0.00769 D11 -3.13188 -0.00000 0.00000 -0.00000 -0.00000 -3.13188 D12 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D13 3.12649 0.00000 0.00000 0.00000 0.00000 3.12650 D14 0.00525 0.00000 0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00506 -0.00000 0.00000 0.00000 0.00000 -0.00505 D17 3.13461 0.00000 0.00000 0.00000 0.00000 3.13461 D18 -3.12953 -0.00000 0.00000 -0.00000 -0.00000 -3.12953 D19 0.01014 0.00000 0.00000 -0.00000 -0.00000 0.01013 D20 -0.87099 0.00000 0.00000 0.00002 0.00002 -0.87097 D21 -3.02768 0.00000 0.00000 0.00002 0.00002 -3.02766 D22 1.18540 0.00000 0.00000 0.00002 0.00002 1.18542 D23 2.25193 0.00000 0.00000 0.00003 0.00003 2.25196 D24 0.09524 0.00000 0.00000 0.00002 0.00002 0.09527 D25 -1.97485 0.00000 0.00000 0.00002 0.00002 -1.97483 D26 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D27 -3.12538 0.00000 0.00000 0.00001 0.00001 -3.12537 D28 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D29 -3.14060 -0.00000 0.00000 -0.00001 -0.00001 -3.14060 D30 1.15002 0.00000 0.00000 0.00000 0.00000 1.15003 D31 -1.34979 0.00000 0.00000 0.00001 0.00001 -1.34979 D32 -2.65835 -0.00000 0.00000 0.00001 0.00001 -2.65835 D33 -3.01850 0.00000 0.00000 0.00001 0.00001 -3.01849 D34 0.76487 0.00000 0.00000 0.00001 0.00001 0.76488 D35 -0.54369 -0.00000 0.00000 0.00001 0.00001 -0.54368 D36 -0.92345 0.00000 0.00000 0.00001 0.00001 -0.92345 D37 2.85992 0.00000 0.00000 0.00001 0.00001 2.85992 D38 1.55136 -0.00000 0.00000 0.00001 0.00001 1.55137 D39 -0.03813 0.00000 0.00000 0.00000 0.00000 -0.03813 D40 -2.56369 0.00000 0.00000 0.00001 0.00001 -2.56368 D41 2.45032 0.00000 0.00000 -0.00000 -0.00000 2.45032 D42 -0.07523 0.00000 0.00000 0.00000 0.00000 -0.07522 D43 0.10052 0.00000 0.00000 0.00000 0.00000 0.10053 D44 2.67384 -0.00000 0.00000 0.00000 0.00000 2.67384 D45 -2.36175 0.00000 0.00000 0.00000 0.00000 -2.36174 D46 0.21157 0.00000 0.00000 -0.00000 -0.00000 0.21157 D47 -2.85264 0.00000 0.00000 0.00001 0.00001 -2.85263 D48 0.30340 -0.00000 0.00000 0.00001 0.00001 0.30341 D49 -0.25729 0.00000 0.00000 0.00001 0.00001 -0.25728 D50 2.89875 0.00000 0.00000 0.00001 0.00001 2.89876 D51 2.32184 0.00000 0.00000 0.00002 0.00002 2.32186 D52 -0.80531 0.00000 0.00000 0.00001 0.00001 -0.80529 D53 0.03047 -0.00000 0.00000 -0.00002 -0.00002 0.03045 D54 3.04217 -0.00000 0.00000 -0.00002 -0.00002 3.04216 D55 -2.52105 0.00000 0.00000 -0.00001 -0.00001 -2.52106 D56 0.49065 -0.00000 0.00000 -0.00001 -0.00001 0.49064 D57 1.19110 -0.00000 0.00000 -0.00002 -0.00002 1.19108 D58 -2.08038 -0.00000 0.00000 -0.00002 -0.00002 -2.08040 D59 -0.21495 -0.00000 0.00000 -0.00000 -0.00000 -0.21495 D60 -2.56675 -0.00000 0.00000 -0.00000 -0.00000 -2.56676 D61 2.31333 0.00000 0.00000 0.00001 0.00001 2.31334 D62 -0.03847 -0.00000 0.00000 0.00000 0.00000 -0.03846 D63 3.13312 -0.00000 0.00000 -0.00000 -0.00000 3.13312 D64 -0.20402 0.00000 0.00000 -0.00000 -0.00000 -0.20402 D65 -0.02306 0.00000 0.00000 0.00000 0.00000 -0.02306 D66 2.92299 0.00000 0.00000 0.00000 0.00000 2.92299 D67 -2.84908 -0.00000 0.00000 -0.00000 -0.00000 -2.84909 D68 0.46852 -0.00000 0.00000 -0.00001 -0.00001 0.46851 D69 0.48412 -0.00000 0.00000 -0.00000 -0.00000 0.48412 D70 -2.48146 -0.00000 0.00000 -0.00001 -0.00001 -2.48147 D71 -0.25695 0.00000 0.00000 0.00000 0.00000 -0.25695 D72 2.69625 0.00000 0.00000 0.00001 0.00001 2.69625 D73 2.76717 -0.00000 0.00000 0.00001 0.00001 2.76717 D74 -0.24004 0.00000 0.00000 0.00000 0.00000 -0.24004 D75 -0.09100 -0.00000 0.00000 0.00001 0.00001 -0.09099 D76 3.02349 -0.00000 0.00000 0.00000 0.00000 3.02349 D77 1.24801 -0.00000 0.00000 0.00001 0.00001 1.24802 D78 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-0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00022 D98 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D100 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D103 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.754741D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733268 5.276104 7.319213 2 9 0 -1.124126 7.878308 3.771836 3 9 0 3.834259 9.718498 3.961293 4 8 0 3.139162 5.677381 4.877616 5 1 0 3.376266 5.429702 3.957916 6 7 0 5.318367 7.406724 0.969486 7 7 0 4.494880 6.002098 2.518927 8 7 0 4.996971 7.113137 3.110069 9 7 0 2.017022 7.547522 8.471826 10 7 0 -0.448363 9.374284 15.437608 11 6 0 4.707951 6.228382 1.237025 12 6 0 5.478154 7.936513 2.169336 13 6 0 4.934103 7.260009 4.554918 14 6 0 3.530497 6.987233 5.059299 15 6 0 2.380853 8.044490 4.920578 16 6 0 1.044653 7.520226 4.566582 17 6 0 0.090946 8.347756 4.105470 18 6 0 0.283548 9.778276 4.193658 19 6 0 1.559011 10.217542 4.182536 20 6 0 2.589635 9.395837 4.384415 21 6 0 3.039712 7.615075 6.291402 22 6 0 2.290622 6.927846 7.363305 23 6 0 1.090234 5.482053 8.895668 24 6 0 1.333301 6.743641 9.357391 25 6 0 0.942628 7.293545 10.668640 26 6 0 0.246538 6.522479 11.606374 27 6 0 -0.113343 7.052190 12.832518 28 6 0 0.220994 8.374228 13.142788 29 6 0 0.916097 9.154784 12.215175 30 6 0 1.270850 8.614313 10.991140 31 6 0 -0.149453 8.927604 14.412428 32 1 0 4.412983 5.519315 0.476833 33 1 0 5.925082 8.892346 2.399118 34 1 0 0.837722 6.466661 4.694968 35 1 0 -0.579310 10.398521 4.430195 36 1 0 3.646794 8.420233 6.691238 37 1 0 0.580726 4.667183 9.387380 38 1 0 -0.020416 5.496252 11.383007 39 1 0 -0.652382 6.446768 13.551782 40 1 0 1.175049 10.179340 12.455926 41 1 0 1.809217 9.212560 10.267189 42 1 0 5.278851 8.256580 4.810863 43 1 0 5.595445 6.522457 5.016064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245956 0.000000 3 F 5.951861 5.292237 0.000000 4 O 2.845866 4.923662 4.201598 0.000000 5 H 3.744510 5.126776 4.313182 0.981536 0.000000 6 N 7.596809 7.041397 4.061747 4.797191 4.075670 7 N 5.585366 6.055012 4.040850 2.739859 1.910399 8 N 5.634123 6.204131 2.977312 2.938890 2.485856 9 N 2.562883 5.662697 5.325447 4.204161 5.167987 10 N 9.352162 11.780698 12.254188 11.749504 12.726777 11 C 6.837293 6.569676 4.512858 4.002325 3.132814 12 C 6.900955 6.794225 3.014792 4.231944 3.728412 13 C 4.671461 6.139842 2.757937 2.414676 2.476549 14 C 3.356368 4.910916 2.959340 1.379081 1.913828 15 C 3.719781 3.692168 2.415557 2.485976 2.958831 16 C 3.617630 2.337402 3.602870 2.807095 3.190170 17 C 4.739241 1.344653 3.988999 4.125376 4.396605 18 C 5.669244 2.401948 3.558808 5.043775 5.341402 19 C 5.855503 3.583283 2.339818 4.857270 5.126040 20 C 5.130166 4.058346 1.353599 3.791060 4.065823 21 C 2.869490 4.873915 3.238070 2.400696 3.214698 22 C 1.743800 5.046042 4.663071 2.909008 3.875530 23 C 1.714968 6.074462 7.058696 4.514531 5.441514 24 C 2.543188 6.206839 6.649995 4.946355 5.920682 25 C 3.989216 7.223527 7.696131 6.400992 7.377691 26 C 4.705695 8.068270 9.029592 7.372764 8.335963 27 C 6.079555 9.154240 10.069329 8.703410 9.673076 28 C 6.767524 9.479981 9.958042 9.170701 10.148294 29 C 6.299395 8.779629 8.772685 8.418677 9.386746 30 C 4.984026 7.641725 7.563665 7.035007 8.002547 31 C 8.197060 10.736536 11.212568 10.596771 11.574232 32 H 7.352427 6.861594 5.487215 4.584157 3.633284 33 H 7.406473 7.252859 2.737601 4.923445 4.573425 34 H 3.017630 2.587232 4.482405 2.439866 2.839496 35 H 6.319303 2.661153 4.490200 6.026307 6.368579 36 H 3.733829 5.619455 3.028734 3.327184 4.060482 37 H 2.444679 6.689707 8.095905 5.282430 6.154312 38 H 4.431511 8.051229 9.368442 7.234352 8.165406 39 H 6.775448 9.895413 11.082041 9.497837 10.454984 40 H 7.123142 9.273315 8.913055 9.030844 9.981012 41 H 4.918538 7.250817 6.642371 6.581317 7.521475 42 H 5.267467 6.497752 2.223919 3.351864 3.512632 43 H 4.666294 6.966999 3.798552 2.601279 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184396 1.354973 0.000000 9 N 8.197793 6.630620 6.149571 0.000000 10 N 15.698822 14.237262 13.665016 7.611656 0.000000 11 C 1.353764 1.319044 2.091559 7.830937 15.431813 12 C 1.321305 2.197955 1.339576 7.200842 14.602665 13 C 3.608948 2.433212 1.453655 4.892258 12.323718 14 C 4.483193 2.890331 2.442518 3.774900 11.368317 15 C 4.964560 3.795840 3.315031 3.604263 10.971816 16 C 5.587183 4.289716 4.231780 4.024571 11.128604 17 C 6.168134 5.235825 5.155985 4.838926 11.391311 18 C 6.431870 5.899115 5.522090 5.126784 11.274986 19 C 5.688334 5.399712 4.754690 5.073143 11.463737 20 C 4.802529 4.315955 3.553863 4.522287 11.463114 21 C 5.792968 4.353250 3.768778 2.409295 9.945580 22 C 7.090662 5.402200 5.044668 1.299105 8.870257 23 C 9.187264 7.247405 7.169113 2.303202 7.766191 24 C 9.310069 7.570341 7.251761 1.377653 6.860295 25 C 10.641123 8.983549 8.579175 2.458622 5.385850 26 C 11.817306 10.044944 9.752061 3.743090 4.826389 27 C 13.052229 11.344980 10.983853 4.878468 3.505831 28 C 13.232859 11.694424 11.182834 5.072184 2.591206 29 C 12.202509 10.805756 10.184538 4.219952 3.506281 30 C 10.875395 9.433792 8.845834 2.835800 4.827456 31 C 14.591875 13.098999 12.550748 6.472171 1.157525 32 H 2.150521 2.099984 3.132929 8.589189 16.196242 33 H 2.149191 3.226975 2.128950 7.345697 14.520857 34 H 5.902467 4.280862 4.497687 4.101666 11.203240 35 H 7.463910 6.980608 6.605406 5.586046 11.055738 36 H 6.046470 4.896408 4.044286 2.566763 9.704613 37 H 10.040481 8.017372 8.055467 3.346272 7.734409 38 H 11.857231 9.960708 9.809689 4.102906 5.626905 39 H 13.960141 12.182608 11.890694 5.843230 3.488311 40 H 12.521693 11.278944 10.552428 4.848550 3.489128 41 H 10.100617 8.806556 8.111333 2.457410 5.644117 42 H 3.934462 3.309119 2.068724 4.954285 12.123446 43 H 4.151325 2.778077 2.083241 5.079189 12.380190 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070876 3.611978 1.516218 0.000000 15 C 4.720402 4.144184 2.695960 1.568029 0.000000 16 C 5.116108 5.057274 3.898162 2.589647 1.478376 17 C 5.834077 5.739316 4.984112 3.819859 2.449499 18 C 6.396778 5.871448 5.300928 4.368287 2.816579 19 C 5.874118 4.961426 4.502990 3.884632 2.437681 20 C 4.942276 3.921701 3.176061 2.672463 1.468741 21 C 5.500243 4.800079 2.594257 1.467356 1.580396 22 C 6.622993 6.176980 3.871093 2.617109 2.687369 23 C 8.502922 8.397723 6.064533 4.789381 4.902358 24 C 8.808752 8.382774 6.024629 4.833281 4.740769 25 C 10.211151 9.655184 7.301410 6.185112 5.972657 26 C 11.292214 10.882417 8.499426 7.339249 7.181343 27 C 12.584872 12.072710 9.697348 8.585146 8.354907 28 C 12.902893 12.175631 9.859330 8.844172 8.507554 29 C 11.977553 11.100245 8.855172 7.920854 7.522594 30 C 10.613627 9.797196 7.528513 6.552872 6.197461 31 C 14.299350 13.510941 11.215788 10.236605 9.862939 32 H 1.080589 3.137197 4.464568 4.892092 5.500266 33 H 3.150964 1.079889 2.879938 4.054634 4.431499 34 H 5.195461 5.483876 4.174848 2.766725 2.218490 35 H 7.452619 6.918514 6.345356 5.378027 3.813726 36 H 5.973166 4.902598 2.750845 2.174911 2.208852 37 H 9.268205 9.315229 7.001951 5.728531 5.882090 38 H 11.217594 11.003676 8.618636 7.404140 7.350007 39 H 13.432576 13.013950 10.621381 9.482133 9.287137 40 H 12.407869 11.373694 9.223822 8.393317 7.924205 41 H 9.942427 8.981349 6.797603 5.919206 5.502491 42 H 4.148715 2.668301 1.085132 2.174788 2.907819 43 H 3.892977 3.180751 1.092709 2.117049 3.557992 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411875 1.446119 0.000000 19 C 2.772647 2.378499 1.349031 0.000000 20 C 2.436816 2.723919 2.345354 1.333469 0.000000 21 C 2.638988 3.743039 4.083675 3.662325 2.647693 22 C 3.118495 4.179498 4.711683 4.634074 3.879971 23 C 4.785102 5.670698 6.420059 6.697628 6.157703 24 C 4.861919 5.630214 6.080718 6.236831 5.774341 25 C 6.107119 6.701636 6.966611 7.141375 6.828159 26 C 7.154799 7.721360 8.096291 8.395799 8.118065 27 C 8.359767 8.825054 9.067467 9.361538 9.174378 28 C 8.657889 9.038292 9.058818 9.245226 9.130348 29 C 7.822358 8.191428 8.070539 8.128104 8.011220 30 C 6.520976 6.991113 6.966730 7.000747 6.782240 31 C 10.017349 10.326054 10.263254 10.451481 10.405906 32 H 5.663509 6.312455 7.000413 6.629535 5.798381 33 H 5.513547 6.102898 5.985997 4.898908 3.914092 34 H 1.081343 2.108008 3.394880 3.853823 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477831 4.397215 4.403817 3.725955 2.718606 37 H 5.620958 6.456397 7.292895 7.671631 7.171160 38 H 7.189888 7.817033 8.373461 8.753967 8.426115 39 H 9.206848 9.664321 9.977444 10.338847 10.161117 40 H 8.326442 8.617430 8.319897 8.282383 8.231903 41 H 5.995454 6.455008 6.287725 6.172163 5.937144 42 H 4.304686 5.236435 5.258284 4.251750 2.951549 43 H 4.680522 5.870299 6.284343 5.535452 4.205971 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890044 2.424744 0.000000 24 C 3.615456 2.219634 1.365238 0.000000 25 C 4.864294 3.588323 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975517 4.405987 3.776835 2.419854 28 C 7.447347 6.306965 5.211362 4.269107 2.794645 29 C 6.478544 5.512642 4.953626 3.762260 2.420059 30 C 5.120047 4.128594 3.772887 2.484442 1.398630 31 C 8.822956 7.722896 6.621427 5.702776 4.228325 32 H 6.331453 7.342471 9.050902 9.478804 10.911654 33 H 5.010655 6.458461 8.786980 8.609237 9.786011 34 H 2.952324 3.073049 4.321931 4.696861 6.031542 35 H 4.930414 5.374498 6.848320 6.426002 7.132698 36 H 1.084756 2.125581 4.475311 3.907887 4.939804 37 H 4.931709 3.482990 1.079534 2.208833 2.944550 38 H 6.306999 4.852665 2.724078 2.737087 2.160564 39 H 8.228585 6.869494 5.064266 4.650159 3.401998 40 H 6.932083 6.144225 5.894670 4.629254 3.402385 41 H 4.457909 3.726152 4.039145 2.673909 2.143539 42 H 2.759940 4.148494 6.475194 6.207034 7.351450 43 H 3.058117 4.073787 6.035784 6.087850 7.361719 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421107 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384277 0.000000 31 C 3.716904 2.452468 1.433680 2.452535 3.717610 32 H 11.926118 13.247652 13.643670 12.776288 11.401871 33 H 11.074101 12.194449 12.175037 11.023329 9.775583 34 H 6.936868 8.213835 8.682444 7.986593 6.666467 35 H 8.197760 9.056163 8.980397 8.024278 7.046452 36 H 6.270707 7.329767 7.304843 6.205655 4.916496 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631932 9.740290 9.747653 8.640847 7.374813 43 H 8.487815 9.693701 9.917532 8.980682 7.666780 31 32 33 34 35 31 C 0.000000 32 H 15.054337 0.000000 33 H 13.461829 4.166409 0.000000 34 H 10.072724 5.610047 6.085730 0.000000 35 H 10.099175 8.022389 6.978607 4.187793 0.000000 36 H 8.618914 6.900812 4.882191 3.961366 5.185161 37 H 6.628383 9.737051 9.759608 5.032186 7.666003 38 H 4.579107 11.772858 11.295693 6.812338 8.525620 39 H 2.673611 14.052487 13.176715 8.981311 9.941078 40 H 2.673770 13.255139 11.196364 8.609892 8.218161 41 H 4.593538 10.782891 8.885349 6.287560 6.417326 42 H 11.050195 5.198669 2.576496 4.789662 6.249069 43 H 11.272987 4.796783 3.545906 4.768873 7.314009 36 37 38 39 40 36 H 0.000000 37 H 5.545750 0.000000 38 H 6.634063 2.243045 0.000000 39 H 8.333339 4.693583 2.450806 0.000000 40 H 6.514262 6.336645 4.950920 4.297964 0.000000 41 H 4.097792 4.789959 4.289936 4.949507 2.475359 42 H 2.495236 7.476674 8.882270 10.717210 8.887361 43 H 3.194528 6.906363 8.551547 10.578258 9.394905 41 42 43 41 H 0.000000 42 H 6.536341 0.000000 43 H 7.010456 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202190 0.0637652 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4150485695 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000034 -0.000025 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1768. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1211 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1768. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1155 225. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001015 0.000000139 -0.000000438 2 9 0.000000604 0.000001945 -0.000000481 3 9 0.000001300 -0.000000155 0.000000682 4 8 -0.000000508 -0.000000004 0.000000034 5 1 -0.000000375 0.000000139 -0.000000366 6 7 0.000000807 -0.000000185 0.000000514 7 7 0.000000222 -0.000000158 0.000000088 8 7 0.000000321 -0.000000412 0.000000254 9 7 -0.000000192 -0.000000242 0.000000102 10 7 -0.000000762 -0.000000378 0.000000284 11 6 0.000000339 0.000000113 0.000000123 12 6 0.000000892 -0.000000358 0.000000684 13 6 0.000000329 -0.000000810 0.000000392 14 6 0.000000271 0.000000042 -0.000000139 15 6 0.000000403 0.000000026 0.000000194 16 6 0.000000409 0.000000817 -0.000000186 17 6 0.000000785 0.000001515 -0.000000236 18 6 0.000001176 0.000001298 0.000000119 19 6 0.000001312 0.000000668 0.000000421 20 6 0.000001442 0.000000423 0.000000423 21 6 -0.000000063 -0.000000207 0.000000079 22 6 -0.000000262 -0.000000119 -0.000000168 23 6 -0.000001269 -0.000000018 -0.000000486 24 6 -0.000000730 -0.000000179 -0.000000316 25 6 -0.000000696 -0.000000299 -0.000000256 26 6 -0.000001249 -0.000000165 -0.000000396 27 6 -0.000001131 -0.000000314 -0.000000542 28 6 -0.000000643 -0.000000324 -0.000000198 29 6 -0.000000231 -0.000000571 0.000000032 30 6 -0.000000219 -0.000000253 0.000000117 31 6 -0.000000553 -0.000000728 -0.000000506 32 1 0.000000212 0.000000293 -0.000000020 33 1 0.000001262 -0.000000606 0.000000828 34 1 -0.000000086 0.000000997 -0.000000411 35 1 0.000001572 0.000001542 0.000000118 36 1 0.000000388 -0.000000589 0.000000341 37 1 -0.000001612 0.000000196 -0.000000819 38 1 -0.000001558 0.000000042 -0.000000746 39 1 -0.000001524 -0.000000148 -0.000000676 40 1 0.000000144 -0.000000629 0.000000314 41 1 0.000000081 -0.000000491 0.000000265 42 1 0.000000568 -0.000000899 0.000000598 43 1 -0.000000163 -0.000000952 0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001945 RMS 0.000000658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000427 RMS 0.000000062 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= -4.55D-12 DEPred=-4.75D-11 R= 9.56D-02 Trust test= 9.56D-02 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00268 0.00308 0.00428 0.00813 0.01031 Eigenvalues --- 0.01224 0.01536 0.01579 0.01695 0.01833 Eigenvalues --- 0.01876 0.01977 0.02049 0.02079 0.02116 Eigenvalues --- 0.02138 0.02170 0.02181 0.02195 0.02220 Eigenvalues --- 0.02228 0.02235 0.02288 0.02356 0.02448 Eigenvalues --- 0.02518 0.02571 0.02598 0.02658 0.02866 Eigenvalues --- 0.03655 0.03994 0.04478 0.05527 0.05656 Eigenvalues --- 0.05926 0.05988 0.06612 0.06732 0.07592 Eigenvalues --- 0.07793 0.08734 0.09194 0.10540 0.12677 Eigenvalues --- 0.13325 0.14750 0.15781 0.15896 0.15972 Eigenvalues --- 0.15999 0.16008 0.16023 0.16055 0.16134 Eigenvalues --- 0.16921 0.17851 0.20111 0.20946 0.21638 Eigenvalues --- 0.22027 0.22550 0.22913 0.23337 0.24014 Eigenvalues --- 0.24160 0.24367 0.24606 0.24683 0.24997 Eigenvalues --- 0.25274 0.25905 0.26350 0.27711 0.28602 Eigenvalues --- 0.29581 0.29836 0.31049 0.32001 0.32468 Eigenvalues --- 0.33173 0.33967 0.34509 0.35055 0.35165 Eigenvalues --- 0.35349 0.35392 0.35431 0.35480 0.35547 Eigenvalues --- 0.35616 0.35753 0.35890 0.36009 0.36060 Eigenvalues --- 0.36157 0.36266 0.36754 0.41024 0.42480 Eigenvalues --- 0.42758 0.44233 0.44610 0.46058 0.46790 Eigenvalues --- 0.46922 0.48184 0.48413 0.49392 0.50116 Eigenvalues --- 0.51326 0.51824 0.52475 0.52836 0.53944 Eigenvalues --- 0.55489 0.56749 0.57246 0.59526 0.60788 Eigenvalues --- 0.65020 0.67703 1.42866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-4.11167750D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67763997D-03 Quartic linear search produced a step of -0.54915. Iteration 1 RMS(Cart)= 0.00001589 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 0.00000 -0.00000 0.00000 -0.00000 2.54103 R4 2.55793 -0.00000 -0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 -0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 0.00000 -0.00000 0.00000 -0.00000 2.49691 R9 2.56053 -0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 -0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 -0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96315 -0.00000 -0.00000 -0.00000 -0.00000 2.96314 R22 2.77290 0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 -0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98652 -0.00000 -0.00000 0.00000 -0.00000 2.98652 R26 2.54025 0.00000 -0.00000 0.00000 0.00000 2.54025 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 -0.00000 0.00000 0.00000 0.00000 2.73277 R29 2.54930 -0.00000 -0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 -0.00000 -0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 0.00000 -0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57993 -0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 -0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64082 -0.00000 -0.00000 0.00000 0.00000 2.64082 R44 2.70926 -0.00000 -0.00000 0.00000 0.00000 2.70926 R45 2.61590 -0.00000 -0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 -0.00000 0.00000 -0.00000 0.00000 1.86980 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79617 -0.00000 -0.00000 0.00000 -0.00000 1.79617 A5 1.90787 0.00000 0.00000 -0.00000 0.00000 1.90787 A6 2.09492 -0.00000 -0.00000 0.00000 -0.00000 2.09492 A7 2.28028 -0.00000 0.00000 -0.00000 0.00000 2.28028 A8 1.95486 0.00000 0.00000 -0.00000 0.00000 1.95486 A9 1.99788 -0.00000 0.00000 -0.00000 0.00000 1.99788 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 -0.00000 0.00000 -0.00000 1.92604 A13 2.21201 0.00000 -0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93104 -0.00000 -0.00000 -0.00000 -0.00000 1.93104 A16 1.88966 0.00000 -0.00000 -0.00000 -0.00000 1.88966 A17 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A18 1.96153 -0.00000 -0.00000 0.00000 -0.00000 1.96153 A19 1.87388 0.00000 0.00000 -0.00000 0.00000 1.87388 A20 1.90505 -0.00000 -0.00000 -0.00000 -0.00000 1.90505 A21 1.97114 0.00000 0.00000 -0.00000 0.00000 1.97114 A22 2.00502 -0.00000 0.00000 -0.00000 -0.00000 2.00502 A23 2.00656 -0.00000 -0.00000 -0.00000 -0.00000 2.00656 A24 2.12703 -0.00000 0.00000 0.00000 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-0.00000 0.00000 3.14148 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 0.000076 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-7.686974D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733244 5.276111 7.319202 2 9 0 -1.124126 7.878323 3.771839 3 9 0 3.834261 9.718498 3.961287 4 8 0 3.139161 5.677381 4.877614 5 1 0 3.376270 5.429700 3.957916 6 7 0 5.318363 7.406719 0.969486 7 7 0 4.494897 6.002085 2.518931 8 7 0 4.996975 7.113132 3.110070 9 7 0 2.017029 7.547518 8.471828 10 7 0 -0.448363 9.374285 15.437606 11 6 0 4.707961 6.228369 1.237028 12 6 0 5.478146 7.936512 2.169334 13 6 0 4.934105 7.260007 4.554919 14 6 0 3.530498 6.987233 5.059297 15 6 0 2.380856 8.044490 4.920575 16 6 0 1.044655 7.520230 4.566577 17 6 0 0.090948 8.347765 4.105475 18 6 0 0.283552 9.778284 4.193675 19 6 0 1.559016 10.217547 4.182550 20 6 0 2.589640 9.395839 4.384418 21 6 0 3.039711 7.615074 6.291401 22 6 0 2.290619 6.927846 7.363303 23 6 0 1.090213 5.482059 8.895657 24 6 0 1.333297 6.743641 9.357389 25 6 0 0.942629 7.293543 10.668640 26 6 0 0.246560 6.522470 11.606383 27 6 0 -0.113321 7.052181 12.832526 28 6 0 0.220995 8.374227 13.142788 29 6 0 0.916079 9.154790 12.215166 30 6 0 1.270831 8.614319 10.991130 31 6 0 -0.149452 8.927604 14.412426 32 1 0 4.413001 5.519297 0.476839 33 1 0 5.925063 8.892351 2.399113 34 1 0 0.837723 6.466665 4.694954 35 1 0 -0.579303 10.398530 4.430222 36 1 0 3.646794 8.420231 6.691238 37 1 0 0.580690 4.667195 9.387364 38 1 0 -0.020376 5.496236 11.383024 39 1 0 -0.652344 6.446754 13.551798 40 1 0 1.175016 10.179351 12.455909 41 1 0 1.809184 9.212571 10.267173 42 1 0 5.278853 8.256578 4.810862 43 1 0 5.595446 6.522455 5.016068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245937 0.000000 3 F 5.951862 5.292234 0.000000 4 O 2.845869 4.923667 4.201600 0.000000 5 H 3.744512 5.126787 4.313184 0.981536 0.000000 6 N 7.596806 7.041396 4.061743 4.797186 4.075664 7 N 5.585370 6.055036 4.040860 2.739861 1.910400 8 N 5.634126 6.204138 2.977315 2.938889 2.485854 9 N 2.562883 5.662701 5.325454 4.204160 5.167987 10 N 9.352161 11.780692 12.254193 11.749504 12.726777 11 C 6.837293 6.569692 4.512863 4.002323 3.132811 12 C 6.900953 6.794218 3.014784 4.231939 3.728406 13 C 4.671468 6.139845 2.757940 2.414676 2.476547 14 C 3.356371 4.910918 2.959342 1.379081 1.913828 15 C 3.719775 3.692168 2.415558 2.485975 2.958832 16 C 3.617619 2.337403 3.602868 2.807096 3.190175 17 C 4.739223 1.344653 3.988997 4.125379 4.396615 18 C 5.669223 2.401948 3.558808 5.043777 5.341411 19 C 5.855486 3.583281 2.339818 4.857270 5.126046 20 C 5.130159 4.058346 1.353599 3.791061 4.065827 21 C 2.869491 4.873914 3.238075 2.400695 3.214699 22 C 1.743800 5.046039 4.663076 2.909008 3.875531 23 C 1.714968 6.074446 7.058698 4.514533 5.441516 24 C 2.543188 6.206835 6.650000 4.946355 5.920683 25 C 3.989215 7.223525 7.696136 6.400993 7.377692 26 C 4.705695 8.068284 9.029600 7.372764 8.335963 27 C 6.079554 9.154250 10.069336 8.703410 9.673077 28 C 6.767523 9.479977 9.958047 9.170701 10.148294 29 C 6.299394 8.779611 8.772688 8.418677 9.386747 30 C 4.984026 7.641706 7.563668 7.035007 8.002548 31 C 8.197059 10.736531 11.212573 10.596771 11.574232 32 H 7.352426 6.861618 5.487223 4.584156 3.633282 33 H 7.406471 7.252840 2.737583 4.923439 4.573419 34 H 3.017623 2.587233 4.482402 2.439866 2.839497 35 H 6.319276 2.661155 4.490200 6.026307 6.368587 36 H 3.733831 5.619452 3.028741 3.327183 4.060482 37 H 2.444679 6.689683 8.095906 5.282432 6.154315 38 H 4.431511 8.051257 9.368452 7.234352 8.165407 39 H 6.775448 9.895432 11.082050 9.497837 10.454985 40 H 7.123141 9.273288 8.913056 9.030844 9.981012 41 H 4.918538 7.250785 6.642371 6.581318 7.521476 42 H 5.267475 6.497752 2.223922 3.351864 3.512631 43 H 4.666305 6.967003 3.798555 2.601280 2.690454 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197790 6.630624 6.149571 0.000000 10 N 15.698820 14.237265 13.665016 7.611656 0.000000 11 C 1.353764 1.319044 2.091559 7.830939 15.431814 12 C 1.321305 2.197955 1.339576 7.200838 14.602662 13 C 3.608948 2.433211 1.453655 4.892256 12.323718 14 C 4.483189 2.890336 2.442518 3.774900 11.368318 15 C 4.964555 3.795850 3.315032 3.604267 10.971817 16 C 5.587176 4.289731 4.231782 4.024579 11.128607 17 C 6.168133 5.235848 5.155992 4.838928 11.391304 18 C 6.431877 5.899142 5.522101 5.126778 11.274968 19 C 5.688341 5.399735 4.754700 5.073138 11.463723 20 C 4.802530 4.315972 3.553868 4.522288 11.463110 21 C 5.792965 4.353255 3.768779 2.409295 9.945579 22 C 7.090659 5.402204 5.044669 1.299105 8.870257 23 C 9.187261 7.247409 7.169115 2.303202 7.766191 24 C 9.310066 7.570345 7.251762 1.377653 6.860295 25 C 10.641120 8.983553 8.579175 2.458622 5.385850 26 C 11.817303 10.044947 9.752059 3.743090 4.826389 27 C 13.052227 11.344983 10.983852 4.878467 3.505832 28 C 13.232857 11.694427 11.182834 5.072184 2.591206 29 C 12.202506 10.805760 10.184540 4.219951 3.506281 30 C 10.875392 9.433797 8.845836 2.835799 4.827456 31 C 14.591872 13.099003 12.550748 6.472170 1.157525 32 H 2.150522 2.099984 3.132929 8.589192 16.196245 33 H 2.149191 3.226975 2.128950 7.345691 14.520851 34 H 5.902453 4.280868 4.497683 4.101680 11.203251 35 H 7.463920 6.980635 6.605416 5.586035 11.055710 36 H 6.046470 4.896413 4.044288 2.566761 9.704611 37 H 10.040478 8.017376 8.055470 3.346273 7.734409 38 H 11.857228 9.960709 9.809686 4.102906 5.626906 39 H 13.960138 12.182609 11.890692 5.843229 3.488312 40 H 12.521690 11.278949 10.552430 4.848550 3.489127 41 H 10.100615 8.806561 8.111337 2.457410 5.644116 42 H 3.934462 3.309119 2.068724 4.954284 12.123447 43 H 4.151328 2.778073 2.083241 5.079183 12.380187 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538633 0.000000 14 C 4.070877 3.611973 1.516218 0.000000 15 C 4.720406 4.144176 2.695960 1.568028 0.000000 16 C 5.116113 5.057263 3.898163 2.589648 1.478376 17 C 5.834093 5.739310 4.984114 3.819860 2.449499 18 C 6.396801 5.871447 5.300931 4.368287 2.816579 19 C 5.874138 4.961425 4.502991 3.884630 2.437679 20 C 4.942288 3.921696 3.176062 2.672463 1.468741 21 C 5.500245 4.800075 2.594257 1.467357 1.580396 22 C 6.622994 6.176977 3.871094 2.617110 2.687369 23 C 8.502922 8.397721 6.064538 4.789384 4.902355 24 C 8.808753 8.382771 6.024630 4.833283 4.740770 25 C 10.211152 9.655181 7.301410 6.185112 5.972660 26 C 11.292215 10.882412 8.499423 7.339250 7.181350 27 C 12.584873 12.072705 9.697345 8.585146 8.354913 28 C 12.902894 12.175628 9.859330 8.844172 8.507555 29 C 11.977555 11.100242 8.855174 7.920855 7.522592 30 C 10.613629 9.797193 7.528516 6.552873 6.197459 31 C 14.299352 13.510937 11.215787 10.236606 9.862940 32 H 1.080589 3.137197 4.464567 4.892093 5.500274 33 H 3.150964 1.079889 2.879938 4.054626 4.431483 34 H 5.195458 5.483861 4.174847 2.766726 2.218490 35 H 7.452644 6.918514 6.345357 5.378025 3.813725 36 H 5.973169 4.902596 2.750846 2.174911 2.208852 37 H 9.268204 9.315228 7.001958 5.728534 5.882085 38 H 11.217595 11.003671 8.618630 7.404141 7.350017 39 H 13.432577 13.013945 10.621376 9.482133 9.287145 40 H 12.407871 11.373692 9.223826 8.393318 7.924200 41 H 9.942429 8.981347 6.797609 5.919208 5.502484 42 H 4.148715 2.668300 1.085132 2.174787 2.907817 43 H 3.892976 3.180756 1.092709 2.117050 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411876 1.446119 0.000000 19 C 2.772645 2.378497 1.349031 0.000000 20 C 2.436816 2.723919 2.345355 1.333469 0.000000 21 C 2.638989 3.743036 4.083669 3.662318 2.647692 22 C 3.118496 4.179494 4.711673 4.634065 3.879969 23 C 4.785097 5.670683 6.420039 6.697611 6.157698 24 C 4.861921 5.630209 6.080705 6.236820 5.774339 25 C 6.107124 6.701632 6.966599 7.141364 6.828158 26 C 7.154813 7.721369 8.096292 8.395798 8.118069 27 C 8.359778 8.825060 9.067464 9.361535 9.174381 28 C 8.657893 9.038287 9.058803 9.245214 9.130345 29 C 7.822354 8.191411 8.070511 8.128083 8.011212 30 C 6.520971 6.991096 6.966702 7.000725 6.782232 31 C 10.017352 10.326047 10.263237 10.451468 10.405903 32 H 5.663520 6.312478 7.000443 6.629561 5.798397 33 H 5.513529 6.102880 5.985982 4.898893 3.914075 34 H 1.081342 2.108008 3.394880 3.853821 3.427202 35 H 3.307634 2.181819 1.088659 2.160210 3.324107 36 H 3.477832 4.397211 4.403809 3.725946 2.718604 37 H 5.620948 6.456376 7.292869 7.671611 7.171152 38 H 7.189909 7.817054 8.373473 8.753975 8.426124 39 H 9.206864 9.664334 9.977448 10.338849 10.161123 40 H 8.326432 8.617405 8.319861 8.282354 8.231890 41 H 5.995441 6.454978 6.287683 6.172130 5.937129 42 H 4.304685 5.236435 5.258283 4.251748 2.951548 43 H 4.680523 5.870302 6.284344 5.535451 4.205970 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615457 2.219634 1.365238 0.000000 25 C 4.864294 3.588324 2.539039 1.474583 0.000000 26 C 6.102828 4.727181 3.023613 2.507566 1.399438 27 C 7.283185 5.975517 4.405986 3.776835 2.419854 28 C 7.447346 6.306965 5.211361 4.269107 2.794645 29 C 6.478543 5.512641 4.953626 3.762260 2.420059 30 C 5.120047 4.128594 3.772887 2.484442 1.398630 31 C 8.822956 7.722896 6.621426 5.702775 4.228325 32 H 6.331457 7.342473 9.050902 9.478806 10.911656 33 H 5.010648 6.458455 8.786977 8.609232 9.786006 34 H 2.952328 3.073057 4.321933 4.696872 6.031555 35 H 4.930404 5.374483 6.848290 6.425981 7.132677 36 H 1.084756 2.125581 4.475313 3.907887 4.939803 37 H 4.931710 3.482991 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724078 2.737087 2.160564 39 H 8.228585 6.869495 5.064265 4.650159 3.401998 40 H 6.932082 6.144225 5.894670 4.629254 3.402385 41 H 4.457909 3.726152 4.039145 2.673909 2.143539 42 H 2.759942 4.148497 6.475200 6.207036 7.351451 43 H 3.058116 4.073786 6.035791 6.087849 7.361715 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421108 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384276 0.000000 31 C 3.716904 2.452468 1.433681 2.452535 3.717610 32 H 11.926121 13.247655 13.643673 12.776290 11.401873 33 H 11.074094 12.194442 12.175031 11.023324 9.775578 34 H 6.936889 8.213854 8.682455 7.986597 6.666470 35 H 8.197754 9.056153 8.980372 8.024238 7.046412 36 H 6.270704 7.329764 7.304841 6.205655 4.916496 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083716 2.155264 3.402939 3.867035 40 H 3.867364 3.403064 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631930 9.740288 9.747654 8.640850 7.374817 43 H 8.487805 9.693692 9.917528 8.980683 7.666783 31 32 33 34 35 31 C 0.000000 32 H 15.054340 0.000000 33 H 13.461823 4.166409 0.000000 34 H 10.072735 5.610047 6.085710 0.000000 35 H 10.099148 8.022423 6.978593 4.187793 0.000000 36 H 8.618913 6.900816 4.882187 3.961370 5.185148 37 H 6.628382 9.737050 9.759606 5.032183 7.665966 38 H 4.579107 11.772861 11.295685 6.812367 8.525628 39 H 2.673611 14.052490 13.176707 8.981335 9.941077 40 H 2.673770 13.255142 11.196359 8.609891 8.218110 41 H 4.593538 10.782893 8.885346 6.287555 6.417270 42 H 11.050195 5.198669 2.576495 4.789662 6.249067 43 H 11.272983 4.796781 3.545914 4.768874 7.314007 36 37 38 39 40 36 H 0.000000 37 H 5.545752 0.000000 38 H 6.634058 2.243045 0.000000 39 H 8.333335 4.693583 2.450805 0.000000 40 H 6.514263 6.336645 4.950920 4.297965 0.000000 41 H 4.097795 4.789959 4.289936 4.949507 2.475359 42 H 2.495239 7.476682 8.882265 10.717207 8.887367 43 H 3.194526 6.906374 8.551533 10.578247 9.394910 41 42 43 41 H 0.000000 42 H 6.536349 0.000000 43 H 7.010464 1.774689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202190 0.0637652 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4151288549 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= -0.000028 0.000018 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1535. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 2461 2409. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3270 2668. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 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 -0.000000976 0.000000059 -0.000000487 2 9 0.000000623 0.000001933 -0.000000455 3 9 0.000001456 -0.000000064 0.000000693 4 8 -0.000000390 -0.000000054 -0.000000221 5 1 -0.000000427 0.000000089 -0.000000207 6 7 0.000000923 -0.000000109 0.000000574 7 7 -0.000000082 -0.000000158 0.000000024 8 7 0.000000435 -0.000000343 0.000000318 9 7 -0.000000368 -0.000000228 -0.000000125 10 7 -0.000000659 -0.000000555 -0.000000017 11 6 0.000000360 0.000000060 0.000000189 12 6 0.000000982 -0.000000429 0.000000489 13 6 0.000000297 -0.000000658 0.000000387 14 6 -0.000000017 -0.000000347 0.000000081 15 6 0.000000482 0.000000500 0.000000162 16 6 0.000000349 0.000000875 -0.000000165 17 6 0.000000742 0.000001273 -0.000000218 18 6 0.000001414 0.000001325 0.000000143 19 6 0.000001618 0.000000700 0.000000366 20 6 0.000000824 0.000000283 0.000000380 21 6 0.000000132 -0.000000257 0.000000178 22 6 -0.000000365 -0.000000092 -0.000000071 23 6 -0.000001055 0.000000026 -0.000000551 24 6 -0.000000775 -0.000000111 -0.000000321 25 6 -0.000000704 -0.000000227 -0.000000263 26 6 -0.000001271 -0.000000095 -0.000000540 27 6 -0.000001140 -0.000000071 -0.000000403 28 6 -0.000000711 -0.000000363 -0.000000073 29 6 -0.000000282 -0.000000572 0.000000214 30 6 -0.000000155 -0.000000452 0.000000113 31 6 -0.000000589 -0.000000618 -0.000000389 32 1 0.000000195 0.000000323 -0.000000027 33 1 0.000001259 -0.000000682 0.000000864 34 1 -0.000000104 0.000000969 -0.000000393 35 1 0.000001482 0.000001600 0.000000061 36 1 0.000000385 -0.000000554 0.000000397 37 1 -0.000001552 0.000000154 -0.000000800 38 1 -0.000001604 0.000000028 -0.000000772 39 1 -0.000001544 -0.000000125 -0.000000703 40 1 0.000000180 -0.000000689 0.000000331 41 1 0.000000136 -0.000000500 0.000000245 42 1 0.000000586 -0.000000817 0.000000643 43 1 -0.000000090 -0.000001026 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001933 RMS 0.000000658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000048 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= -3.64D-12 DEPred=-7.69D-12 R= 4.73D-01 Trust test= 4.73D-01 RLast= 9.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00268 0.00308 0.00428 0.00813 0.01031 Eigenvalues --- 0.01224 0.01536 0.01579 0.01695 0.01833 Eigenvalues --- 0.01876 0.01977 0.02049 0.02079 0.02116 Eigenvalues --- 0.02138 0.02170 0.02181 0.02195 0.02220 Eigenvalues --- 0.02228 0.02235 0.02288 0.02356 0.02448 Eigenvalues --- 0.02518 0.02571 0.02598 0.02658 0.02866 Eigenvalues --- 0.03655 0.03994 0.04478 0.05527 0.05656 Eigenvalues --- 0.05926 0.05988 0.06612 0.06732 0.07592 Eigenvalues --- 0.07793 0.08734 0.09194 0.10540 0.12677 Eigenvalues --- 0.13325 0.14750 0.15781 0.15896 0.15972 Eigenvalues --- 0.15999 0.16008 0.16023 0.16055 0.16134 Eigenvalues --- 0.16921 0.17851 0.20111 0.20946 0.21638 Eigenvalues --- 0.22027 0.22550 0.22913 0.23337 0.24014 Eigenvalues --- 0.24160 0.24367 0.24606 0.24683 0.24997 Eigenvalues --- 0.25274 0.25905 0.26350 0.27711 0.28602 Eigenvalues --- 0.29581 0.29836 0.31049 0.32001 0.32468 Eigenvalues --- 0.33173 0.33967 0.34509 0.35055 0.35165 Eigenvalues --- 0.35349 0.35392 0.35431 0.35480 0.35547 Eigenvalues --- 0.35616 0.35753 0.35890 0.36009 0.36060 Eigenvalues --- 0.36157 0.36266 0.36754 0.41024 0.42480 Eigenvalues --- 0.42758 0.44233 0.44610 0.46058 0.46790 Eigenvalues --- 0.46922 0.48184 0.48413 0.49392 0.50116 Eigenvalues --- 0.51326 0.51824 0.52475 0.52836 0.53944 Eigenvalues --- 0.55489 0.56749 0.57246 0.59526 0.60788 Eigenvalues --- 0.65020 0.67703 1.42866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-6.21842210D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67763995D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002389 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 0.00000 0.00000 3.29530 R2 3.24082 -0.00000 0.00000 -0.00000 -0.00000 3.24082 R3 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R4 2.55793 0.00000 0.00000 0.00000 0.00000 2.55793 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60609 0.00000 0.00000 -0.00000 -0.00000 2.60609 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53143 0.00000 0.00000 -0.00000 -0.00000 2.53143 R12 2.74701 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 0.00000 0.00000 -0.00000 -0.00000 2.18741 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96314 0.00000 0.00000 0.00000 0.00000 2.96315 R22 2.77290 0.00000 0.00000 -0.00000 -0.00000 2.77290 R23 2.79373 -0.00000 0.00000 -0.00000 -0.00000 2.79373 R24 2.77552 -0.00000 0.00000 -0.00000 -0.00000 2.77552 R25 2.98652 0.00000 0.00000 0.00000 0.00000 2.98652 R26 2.54025 -0.00000 0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73277 0.00000 0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 -0.00000 0.00000 0.00000 0.00000 2.54930 R30 2.05727 0.00000 0.00000 0.00000 0.00000 2.05727 R31 2.51989 -0.00000 0.00000 0.00000 0.00000 2.51989 R32 2.79168 -0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 0.00000 0.00000 -0.00000 -0.00000 2.64456 R38 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 -0.00000 0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79617 -0.00000 0.00000 -0.00000 -0.00000 1.79617 A5 1.90787 0.00000 0.00000 0.00000 0.00000 1.90787 A6 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 -0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 -0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99788 0.00000 0.00000 0.00000 0.00000 1.99788 A10 2.15941 -0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 -0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 -0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93104 0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88966 -0.00000 0.00000 0.00000 0.00000 1.88966 A17 1.90191 0.00000 0.00000 -0.00000 -0.00000 1.90191 A18 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A19 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A20 1.90505 0.00000 0.00000 -0.00000 -0.00000 1.90505 A21 1.97114 -0.00000 0.00000 -0.00000 -0.00000 1.97114 A22 2.00502 -0.00000 0.00000 0.00000 0.00000 2.00502 A23 2.00656 0.00000 0.00000 0.00000 0.00000 2.00656 A24 2.12703 0.00000 0.00000 -0.00000 -0.00000 2.12703 A25 2.10828 -0.00000 0.00000 -0.00000 -0.00000 2.10828 A26 2.03169 -0.00000 0.00000 -0.00000 -0.00000 2.03169 A27 2.15129 0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94695 -0.00000 0.00000 0.00000 0.00000 1.94695 A29 2.08076 -0.00000 0.00000 -0.00000 -0.00000 2.08076 A30 2.10293 0.00000 0.00000 0.00000 0.00000 2.10293 A31 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A32 2.08294 -0.00000 0.00000 0.00000 0.00000 2.08294 A33 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10749 0.00000 0.00000 -0.00000 -0.00000 2.10749 A35 2.07241 0.00000 0.00000 0.00000 0.00000 2.07241 A36 2.08697 -0.00000 0.00000 -0.00000 -0.00000 2.08697 A37 2.03479 0.00000 0.00000 0.00000 0.00000 2.03479 A38 2.06154 -0.00000 0.00000 -0.00000 -0.00000 2.06153 A39 2.17201 0.00000 0.00000 -0.00000 -0.00000 2.17201 A40 2.12804 -0.00000 0.00000 -0.00000 -0.00000 2.12803 A41 2.05346 -0.00000 0.00000 -0.00000 -0.00000 2.05346 A42 2.11350 -0.00000 0.00000 -0.00000 -0.00000 2.11350 A43 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A44 2.18929 -0.00000 0.00000 -0.00000 -0.00000 2.18929 A45 2.02629 0.00000 0.00000 0.00000 0.00000 2.02629 A46 2.14644 -0.00000 0.00000 -0.00000 -0.00000 2.14644 A47 1.92981 0.00000 0.00000 0.00000 0.00000 1.92981 A48 1.94080 0.00000 0.00000 0.00000 0.00000 1.94080 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19489 -0.00000 0.00000 -0.00000 -0.00000 2.19489 A51 2.09906 0.00000 0.00000 0.00000 0.00000 2.09906 A52 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A53 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A54 2.24915 -0.00000 0.00000 -0.00000 -0.00000 2.24915 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 A57 2.21202 -0.00000 0.00000 0.00000 0.00000 2.21202 A58 2.12018 0.00000 0.00000 0.00000 0.00000 2.12018 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07434 -0.00000 0.00000 -0.00000 -0.00000 2.07434 A61 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A62 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.07288 0.00000 0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A66 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A67 2.09400 0.00000 0.00000 -0.00000 -0.00000 2.09400 A68 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.09369 0.00000 0.00000 -0.00000 -0.00000 2.09369 A72 2.09932 -0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 -0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 0.00000 -0.00000 -0.00000 2.07645 A75 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A76 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00920 0.00000 0.00000 -0.00000 -0.00000 0.00920 D2 3.12517 0.00000 0.00000 -0.00001 -0.00001 3.12516 D3 -0.00783 -0.00000 0.00000 0.00000 0.00000 -0.00783 D4 3.14005 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0.00001 0.00001 1.18542 D23 2.25194 0.00000 0.00000 0.00002 0.00002 2.25196 D24 0.09525 0.00000 0.00000 0.00002 0.00002 0.09527 D25 -1.97484 0.00000 0.00000 0.00002 0.00002 -1.97483 D26 -0.00786 -0.00000 0.00000 0.00000 0.00000 -0.00786 D27 -3.12538 -0.00000 0.00000 0.00001 0.00001 -3.12537 D28 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D29 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D30 1.15002 0.00000 0.00000 0.00000 0.00000 1.15003 D31 -1.34979 0.00000 0.00000 0.00000 0.00000 -1.34979 D32 -2.65835 0.00000 0.00000 0.00000 0.00000 -2.65835 D33 -3.01849 0.00000 0.00000 0.00000 0.00000 -3.01849 D34 0.76488 0.00000 0.00000 0.00000 0.00000 0.76488 D35 -0.54368 0.00000 0.00000 0.00000 0.00000 -0.54368 D36 -0.92345 0.00000 0.00000 0.00000 0.00000 -0.92345 D37 2.85992 0.00000 0.00000 0.00000 0.00000 2.85992 D38 1.55136 0.00000 0.00000 0.00000 0.00000 1.55136 D39 -0.03813 0.00000 0.00000 0.00000 0.00000 -0.03813 D40 -2.56369 0.00000 0.00000 0.00001 0.00001 -2.56368 D41 2.45032 0.00000 0.00000 0.00000 0.00000 2.45033 D42 -0.07523 0.00000 0.00000 0.00001 0.00001 -0.07522 D43 0.10053 -0.00000 0.00000 -0.00000 -0.00000 0.10053 D44 2.67384 -0.00000 0.00000 -0.00000 -0.00000 2.67384 D45 -2.36174 0.00000 0.00000 -0.00000 -0.00000 -2.36174 D46 0.21157 0.00000 0.00000 -0.00000 -0.00000 0.21157 D47 -2.85264 0.00000 0.00000 0.00001 0.00001 -2.85263 D48 0.30340 0.00000 0.00000 0.00001 0.00001 0.30341 D49 -0.25728 0.00000 0.00000 0.00001 0.00001 -0.25728 D50 2.89875 0.00000 0.00000 0.00001 0.00001 2.89876 D51 2.32185 0.00000 0.00000 0.00001 0.00001 2.32186 D52 -0.80530 0.00000 0.00000 0.00001 0.00001 -0.80529 D53 0.03047 -0.00000 0.00000 -0.00001 -0.00001 0.03045 D54 3.04217 -0.00000 0.00000 -0.00001 -0.00001 3.04216 D55 -2.52105 -0.00000 0.00000 -0.00001 -0.00001 -2.52106 D56 0.49065 -0.00000 0.00000 -0.00001 -0.00001 0.49064 D57 1.19110 -0.00000 0.00000 -0.00001 -0.00001 1.19108 D58 -2.08039 -0.00000 0.00000 -0.00001 -0.00001 -2.08040 D59 -0.21495 -0.00000 0.00000 -0.00000 -0.00000 -0.21495 D60 -2.56675 -0.00000 0.00000 -0.00000 -0.00000 -2.56676 D61 2.31334 0.00000 0.00000 0.00000 0.00000 2.31334 D62 -0.03847 -0.00000 0.00000 0.00000 0.00000 -0.03846 D63 3.13312 -0.00000 0.00000 -0.00000 -0.00000 3.13312 D64 -0.20402 0.00000 0.00000 -0.00000 -0.00000 -0.20402 D65 -0.02306 0.00000 0.00000 0.00000 0.00000 -0.02306 D66 2.92299 0.00000 0.00000 -0.00000 -0.00000 2.92299 D67 -2.84909 -0.00000 0.00000 -0.00000 -0.00000 -2.84909 D68 0.46852 -0.00000 0.00000 -0.00001 -0.00001 0.46851 D69 0.48412 -0.00000 0.00000 -0.00000 -0.00000 0.48412 D70 -2.48146 -0.00000 0.00000 -0.00000 -0.00000 -2.48147 D71 -0.25695 0.00000 0.00000 0.00000 0.00000 -0.25695 D72 2.69625 0.00000 0.00000 0.00000 0.00000 2.69625 D73 2.76717 0.00000 0.00000 0.00001 0.00001 2.76717 D74 -0.24004 0.00000 0.00000 0.00000 0.00000 -0.24004 D75 -0.09100 -0.00000 0.00000 0.00002 0.00002 -0.09098 D76 3.02348 -0.00000 0.00000 0.00001 0.00001 3.02349 D77 1.24801 -0.00000 0.00000 0.00002 0.00002 1.24803 D78 -1.92070 -0.00000 0.00000 0.00001 0.00001 -1.92068 D79 -2.68762 -0.00000 0.00000 0.00002 0.00002 -2.68760 D80 0.42686 -0.00000 0.00000 0.00001 0.00001 0.42687 D81 0.00533 0.00000 0.00000 -0.00000 -0.00000 0.00533 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.13996 -0.00000 0.00000 -0.00001 -0.00001 3.13995 D84 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D85 3.14109 -0.00000 0.00000 -0.00005 -0.00005 3.14104 D86 -0.00052 -0.00000 0.00000 -0.00005 -0.00005 -0.00056 D87 -0.00122 -0.00000 0.00000 -0.00005 -0.00005 -0.00127 D88 3.14036 -0.00000 0.00000 -0.00005 -0.00005 3.14031 D89 -3.14151 -0.00000 0.00000 -0.00001 -0.00001 -3.14151 D90 0.00024 -0.00000 0.00000 -0.00001 -0.00001 0.00023 D91 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00009 D92 -3.14134 -0.00000 0.00000 -0.00001 -0.00001 -3.14135 D93 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D94 0.00009 0.00000 0.00000 0.00000 0.00000 0.00010 D95 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00022 D98 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D100 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D103 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D104 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 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 0.000127 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.055309D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733276 5.276102 7.319216 2 9 0 -1.124129 7.878301 3.771840 3 9 0 3.834254 9.718498 3.961291 4 8 0 3.139163 5.677382 4.877616 5 1 0 3.376268 5.429702 3.957915 6 7 0 5.318369 7.406726 0.969486 7 7 0 4.494881 6.002100 2.518926 8 7 0 4.996971 7.113140 3.110068 9 7 0 2.017022 7.547523 8.471825 10 7 0 -0.448363 9.374285 15.437607 11 6 0 4.707953 6.228383 1.237024 12 6 0 5.478155 7.936516 2.169335 13 6 0 4.934102 7.260012 4.554918 14 6 0 3.530497 6.987234 5.059298 15 6 0 2.380851 8.044489 4.920578 16 6 0 1.044652 7.520223 4.566585 17 6 0 0.090943 8.347750 4.105472 18 6 0 0.283543 9.778271 4.193658 19 6 0 1.559006 10.217539 4.182534 20 6 0 2.589631 9.395836 4.384414 21 6 0 3.039712 7.615076 6.291402 22 6 0 2.290624 6.927846 7.363306 23 6 0 1.090241 5.482051 8.895670 24 6 0 1.333303 6.743640 9.357392 25 6 0 0.942629 7.293545 10.668640 26 6 0 0.246523 6.522485 11.606367 27 6 0 -0.113357 7.052196 12.832511 28 6 0 0.220994 8.374229 13.142788 29 6 0 0.916111 9.154780 12.215181 30 6 0 1.270864 8.614309 10.991145 31 6 0 -0.149453 8.927605 14.412427 32 1 0 4.412987 5.519316 0.476833 33 1 0 5.925082 8.892349 2.399117 34 1 0 0.837722 6.466658 4.694973 35 1 0 -0.579316 10.398516 4.430194 36 1 0 3.646794 8.420234 6.691237 37 1 0 0.580736 4.667180 9.387385 38 1 0 -0.020443 5.496262 11.382995 39 1 0 -0.652407 6.446778 13.551770 40 1 0 1.175074 10.179332 12.455936 41 1 0 1.809242 9.212551 10.267200 42 1 0 5.278849 8.256583 4.810862 43 1 0 5.595446 6.522461 5.016064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245958 0.000000 3 F 5.951861 5.292238 0.000000 4 O 2.845867 4.923662 4.201598 0.000000 5 H 3.744511 5.126776 4.313181 0.981536 0.000000 6 N 7.596811 7.041403 4.061747 4.797192 4.075671 7 N 5.585367 6.055014 4.040849 2.739860 1.910399 8 N 5.634123 6.204134 2.977311 2.938890 2.485857 9 N 2.562883 5.662694 5.325447 4.204161 5.167988 10 N 9.352161 11.780694 12.254188 11.749505 12.726777 11 C 6.837295 6.569680 4.512857 4.002326 3.132814 12 C 6.900956 6.794230 3.014793 4.231944 3.728413 13 C 4.671460 6.139842 2.757937 2.414676 2.476548 14 C 3.356368 4.910915 2.959340 1.379081 1.913828 15 C 3.719783 3.692168 2.415557 2.485977 2.958832 16 C 3.617632 2.337402 3.602871 2.807095 3.190171 17 C 4.739244 1.344653 3.989000 4.125375 4.396606 18 C 5.669247 2.401948 3.558808 5.043774 5.341402 19 C 5.855506 3.583283 2.339818 4.857270 5.126040 20 C 5.130168 4.058346 1.353599 3.791060 4.065823 21 C 2.869491 4.873915 3.238070 2.400696 3.214699 22 C 1.743800 5.046041 4.663072 2.909009 3.875531 23 C 1.714968 6.074462 7.058696 4.514532 5.441515 24 C 2.543188 6.206836 6.649995 4.946356 5.920683 25 C 3.989216 7.223523 7.696131 6.400993 7.377692 26 C 4.705695 8.068255 9.029590 7.372765 8.335964 27 C 6.079555 9.154227 10.069327 8.703411 9.673077 28 C 6.767524 9.479977 9.958041 9.170702 10.148295 29 C 6.299394 8.779634 8.772687 8.418677 9.386747 30 C 4.984026 7.641732 7.563667 7.035008 8.002548 31 C 8.197059 10.736532 11.212567 10.596772 11.574232 32 H 7.352430 6.861599 5.487214 4.584158 3.633284 33 H 7.406474 7.252864 2.737603 4.923445 4.573426 34 H 3.017630 2.587232 4.482405 2.439866 2.839498 35 H 6.319308 2.661153 4.490200 6.026308 6.368579 36 H 3.733829 5.619455 3.028735 3.327184 4.060482 37 H 2.444679 6.689709 8.095905 5.282430 6.154314 38 H 4.431512 8.051205 9.368439 7.234354 8.165408 39 H 6.775448 9.895394 11.082038 9.497839 10.454986 40 H 7.123141 9.273327 8.913058 9.030844 9.981012 41 H 4.918537 7.250833 6.642374 6.581317 7.521475 42 H 5.267466 6.497752 2.223920 3.351864 3.512632 43 H 4.666292 6.966999 3.798552 2.601279 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197793 6.630621 6.149571 0.000000 10 N 15.698822 14.237262 13.665016 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830938 15.431813 12 C 1.321305 2.197955 1.339576 7.200843 14.602665 13 C 3.608948 2.433212 1.453655 4.892258 12.323718 14 C 4.483194 2.890332 2.442518 3.774900 11.368317 15 C 4.964563 3.795841 3.315032 3.604262 10.971814 16 C 5.587188 4.289719 4.231782 4.024568 11.128601 17 C 6.168138 5.235827 5.155987 4.838924 11.391308 18 C 6.431873 5.899116 5.522091 5.126783 11.274985 19 C 5.688336 5.399712 4.754691 5.073144 11.463737 20 C 4.802531 4.315955 3.553863 4.522287 11.463113 21 C 5.792968 4.353250 3.768778 2.409295 9.945580 22 C 7.090663 5.402200 5.044668 1.299105 8.870257 23 C 9.187265 7.247406 7.169113 2.303202 7.766191 24 C 9.310070 7.570342 7.251762 1.377653 6.860294 25 C 10.641124 8.983550 8.579175 2.458622 5.385850 26 C 11.817307 10.044946 9.752063 3.743090 4.826388 27 C 13.052230 11.344981 10.983855 4.878467 3.505831 28 C 13.232860 11.694424 11.182834 5.072184 2.591205 29 C 12.202509 10.805755 10.184537 4.219952 3.506280 30 C 10.875395 9.433792 8.845833 2.835799 4.827455 31 C 14.591875 13.098999 12.550748 6.472170 1.157525 32 H 2.150521 2.099984 3.132929 8.589190 16.196243 33 H 2.149191 3.226975 2.128950 7.345698 14.520857 34 H 5.902472 4.280865 4.497690 4.101662 11.203236 35 H 7.463913 6.980608 6.605407 5.586047 11.055738 36 H 6.046470 4.896407 4.044285 2.566764 9.704613 37 H 10.040483 8.017373 8.055467 3.346272 7.734408 38 H 11.857232 9.960710 9.809692 4.102906 5.626905 39 H 13.960142 12.182609 11.890696 5.843229 3.488310 40 H 12.521693 11.278943 10.552425 4.848550 3.489127 41 H 10.100617 8.806555 8.111330 2.457410 5.644116 42 H 3.934462 3.309119 2.068724 4.954284 12.123445 43 H 4.151324 2.778077 2.083241 5.079189 12.380190 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070876 3.611979 1.516218 0.000000 15 C 4.720404 4.144187 2.695961 1.568029 0.000000 16 C 5.116112 5.057277 3.898163 2.589646 1.478376 17 C 5.834080 5.739320 4.984112 3.819859 2.449499 18 C 6.396779 5.871451 5.300928 4.368287 2.816579 19 C 5.874118 4.961428 4.502990 3.884632 2.437681 20 C 4.942277 3.921703 3.176061 2.672463 1.468741 21 C 5.500243 4.800079 2.594256 1.467356 1.580396 22 C 6.622994 6.176981 3.871092 2.617110 2.687369 23 C 8.502924 8.397724 6.064532 4.789382 4.902359 24 C 8.808753 8.382775 6.024629 4.833282 4.740768 25 C 10.211152 9.655185 7.301410 6.185112 5.972656 26 C 11.292215 10.882418 8.499429 7.339250 7.181339 27 C 12.584873 12.072711 9.697350 8.585146 8.354903 28 C 12.902894 12.175631 9.859330 8.844172 8.507552 29 C 11.977553 11.100244 8.855170 7.920854 7.522595 30 C 10.613628 9.797195 7.528510 6.552872 6.197464 31 C 14.299350 13.510941 11.215788 10.236605 9.862937 32 H 1.080589 3.137197 4.464567 4.892092 5.500268 33 H 3.150964 1.079889 2.879938 4.054635 4.431501 34 H 5.195466 5.483880 4.174848 2.766725 2.218489 35 H 7.452620 6.918517 6.345356 5.378027 3.813726 36 H 5.973165 4.902597 2.750843 2.174911 2.208852 37 H 9.268206 9.315230 7.001951 5.728531 5.882091 38 H 11.217596 11.003679 8.618641 7.404142 7.350000 39 H 13.432577 13.013952 10.621384 9.482134 9.287132 40 H 12.407869 11.373693 9.223818 8.393317 7.924208 41 H 9.942427 8.981347 6.797598 5.919206 5.502497 42 H 4.148715 2.668301 1.085132 2.174788 2.907819 43 H 3.892976 3.180751 1.092709 2.117049 3.557992 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411875 1.446119 0.000000 19 C 2.772647 2.378499 1.349031 0.000000 20 C 2.436816 2.723919 2.345354 1.333469 0.000000 21 C 2.638988 3.743039 4.083676 3.662326 2.647694 22 C 3.118494 4.179498 4.711684 4.634076 3.879971 23 C 4.785102 5.670699 6.420062 6.697630 6.157704 24 C 4.861916 5.630212 6.080718 6.236832 5.774341 25 C 6.107116 6.701633 6.966610 7.141375 6.828158 26 C 7.154790 7.721348 8.096281 8.395793 8.118061 27 C 8.359759 8.825044 9.067458 9.361533 9.174374 28 C 8.657886 9.038290 9.058817 9.245227 9.130347 29 C 7.822360 8.191433 8.070546 8.128111 8.011223 30 C 6.520979 6.991120 6.966739 7.000754 6.782244 31 C 10.017345 10.326051 10.263253 10.451481 10.405905 32 H 5.663514 6.312459 7.000414 6.629535 5.798381 33 H 5.513551 6.102902 5.986000 4.898911 3.914094 34 H 1.081343 2.108008 3.394880 3.853823 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477831 4.397216 4.403819 3.725957 2.718607 37 H 5.620959 6.456399 7.292899 7.671634 7.171162 38 H 7.189874 7.817015 8.373445 8.753956 8.426108 39 H 9.206837 9.664306 9.977430 10.338838 10.161111 40 H 8.326448 8.617440 8.319911 8.282394 8.231908 41 H 5.995463 6.455022 6.287743 6.172177 5.937152 42 H 4.304686 5.236435 5.258284 4.251750 2.951550 43 H 4.680522 5.870299 6.284343 5.535452 4.205971 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890044 2.424744 0.000000 24 C 3.615457 2.219634 1.365238 0.000000 25 C 4.864294 3.588323 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975517 4.405987 3.776835 2.419854 28 C 7.447347 6.306965 5.211362 4.269107 2.794645 29 C 6.478544 5.512641 4.953626 3.762260 2.420059 30 C 5.120047 4.128594 3.772887 2.484441 1.398630 31 C 8.822956 7.722896 6.621426 5.702775 4.228325 32 H 6.331454 7.342472 9.050904 9.478806 10.911655 33 H 5.010656 6.458462 8.786980 8.609238 9.786012 34 H 2.952322 3.073047 4.321930 4.696857 6.031538 35 H 4.930415 5.374500 6.848323 6.426002 7.132697 36 H 1.084756 2.125581 4.475311 3.907888 4.939805 37 H 4.931710 3.482990 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724079 2.737087 2.160564 39 H 8.228585 6.869494 5.064266 4.650159 3.401998 40 H 6.932083 6.144225 5.894670 4.629254 3.402385 41 H 4.457909 3.726152 4.039144 2.673909 2.143539 42 H 2.759939 4.148493 6.475193 6.207033 7.351450 43 H 3.058116 4.073786 6.035782 6.087850 7.361719 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421107 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384277 0.000000 31 C 3.716903 2.452467 1.433680 2.452534 3.717609 32 H 11.926119 13.247653 13.643671 12.776289 11.401872 33 H 11.074102 12.194451 12.175037 11.023328 9.775582 34 H 6.936858 8.213826 8.682439 7.986593 6.666468 35 H 8.197749 9.056153 8.980397 8.024288 7.046463 36 H 6.270709 7.329769 7.304843 6.205654 4.916495 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083715 2.155264 3.402939 3.867035 40 H 3.867364 3.403063 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631934 9.740292 9.747652 8.640843 7.374809 43 H 8.487819 9.693704 9.917531 8.980678 7.666775 31 32 33 34 35 31 C 0.000000 32 H 15.054338 0.000000 33 H 13.461828 4.166409 0.000000 34 H 10.072720 5.610052 6.085734 0.000000 35 H 10.099175 8.022390 6.978610 4.187793 0.000000 36 H 8.618914 6.900812 4.882190 3.961365 5.185163 37 H 6.628382 9.737054 9.759609 5.032185 7.666008 38 H 4.579107 11.772859 11.295695 6.812323 8.525601 39 H 2.673611 14.052487 13.176716 8.981299 9.941063 40 H 2.673770 13.255141 11.196362 8.609896 8.218179 41 H 4.593537 10.782892 8.885347 6.287566 6.417348 42 H 11.050193 5.198669 2.576496 4.789662 6.249070 43 H 11.272986 4.796783 3.545905 4.768873 7.314009 36 37 38 39 40 36 H 0.000000 37 H 5.545749 0.000000 38 H 6.634066 2.243046 0.000000 39 H 8.333341 4.693583 2.450805 0.000000 40 H 6.514260 6.336645 4.950920 4.297964 0.000000 41 H 4.097789 4.789959 4.289936 4.949507 2.475359 42 H 2.495234 7.476673 8.882274 10.717214 8.887356 43 H 3.194526 6.906361 8.551556 10.578265 9.394898 41 42 43 41 H 0.000000 42 H 6.536334 0.000000 43 H 7.010446 1.774690 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202189 0.0637652 0.0616388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4149371405 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98880.chk" B after Tr= 0.000041 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2282. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2091 367. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2282. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2753 1236. Error on total polarization charges = 0.01029 SCF Done: E(RCAM-B3LYP) = -1754.11945796 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000992 0.000000183 -0.000000495 2 9 0.000000607 0.000001943 -0.000000482 3 9 0.000001227 -0.000000190 0.000000690 4 8 -0.000000532 -0.000000011 0.000000036 5 1 -0.000000388 0.000000144 -0.000000368 6 7 0.000000769 -0.000000256 0.000000427 7 7 0.000000243 -0.000000061 0.000000131 8 7 0.000000260 -0.000000472 0.000000398 9 7 -0.000000206 -0.000000192 0.000000147 10 7 -0.000000776 -0.000000344 0.000000362 11 6 0.000000412 0.000000168 0.000000003 12 6 0.000000870 -0.000000421 0.000000726 13 6 0.000000324 -0.000000801 0.000000407 14 6 0.000000415 0.000000106 -0.000000082 15 6 0.000000338 -0.000000082 0.000000254 16 6 0.000000439 0.000000793 -0.000000226 17 6 0.000000796 0.000001635 -0.000000225 18 6 0.000001072 0.000001200 0.000000121 19 6 0.000001244 0.000000787 0.000000413 20 6 0.000001676 0.000000406 0.000000425 21 6 -0.000000087 -0.000000251 0.000000035 22 6 -0.000000253 -0.000000182 -0.000000213 23 6 -0.000001320 -0.000000026 -0.000000472 24 6 -0.000000682 -0.000000187 -0.000000329 25 6 -0.000000720 -0.000000302 -0.000000259 26 6 -0.000001238 -0.000000197 -0.000000363 27 6 -0.000001170 -0.000000406 -0.000000609 28 6 -0.000000640 -0.000000307 -0.000000190 29 6 -0.000000178 -0.000000553 -0.000000029 30 6 -0.000000219 -0.000000194 0.000000092 31 6 -0.000000572 -0.000000724 -0.000000485 32 1 0.000000203 0.000000297 -0.000000018 33 1 0.000001254 -0.000000601 0.000000817 34 1 -0.000000099 0.000000995 -0.000000405 35 1 0.000001609 0.000001522 0.000000107 36 1 0.000000372 -0.000000570 0.000000334 37 1 -0.000001597 0.000000202 -0.000000826 38 1 -0.000001545 0.000000059 -0.000000745 39 1 -0.000001519 -0.000000154 -0.000000663 40 1 0.000000149 -0.000000615 0.000000315 41 1 0.000000080 -0.000000507 0.000000282 42 1 0.000000563 -0.000000906 0.000000600 43 1 -0.000000192 -0.000000927 0.000000363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001943 RMS 0.000000663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000512 RMS 0.000000071 Search for a local minimum. Step number 246 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 DE= 8.19D-12 DEPred=-3.06D-11 R=-2.68D-01 Trust test=-2.68D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00268 0.00308 0.00428 0.00813 0.01031 Eigenvalues --- 0.01224 0.01536 0.01579 0.01695 0.01833 Eigenvalues --- 0.01876 0.01977 0.02049 0.02079 0.02116 Eigenvalues --- 0.02138 0.02170 0.02181 0.02195 0.02220 Eigenvalues --- 0.02228 0.02235 0.02288 0.02356 0.02448 Eigenvalues --- 0.02518 0.02571 0.02598 0.02658 0.02866 Eigenvalues --- 0.03655 0.03994 0.04478 0.05527 0.05656 Eigenvalues --- 0.05926 0.05988 0.06612 0.06732 0.07592 Eigenvalues --- 0.07793 0.08734 0.09194 0.10540 0.12677 Eigenvalues --- 0.13325 0.14750 0.15781 0.15896 0.15972 Eigenvalues --- 0.15999 0.16008 0.16023 0.16055 0.16134 Eigenvalues --- 0.16921 0.17851 0.20111 0.20946 0.21638 Eigenvalues --- 0.22027 0.22550 0.22913 0.23337 0.24014 Eigenvalues --- 0.24160 0.24367 0.24606 0.24683 0.24997 Eigenvalues --- 0.25274 0.25905 0.26350 0.27711 0.28602 Eigenvalues --- 0.29581 0.29836 0.31049 0.32001 0.32468 Eigenvalues --- 0.33173 0.33967 0.34509 0.35055 0.35165 Eigenvalues --- 0.35349 0.35392 0.35431 0.35480 0.35547 Eigenvalues --- 0.35616 0.35753 0.35890 0.36009 0.36060 Eigenvalues --- 0.36157 0.36266 0.36754 0.41024 0.42480 Eigenvalues --- 0.42758 0.44233 0.44610 0.46058 0.46790 Eigenvalues --- 0.46922 0.48184 0.48413 0.49392 0.50116 Eigenvalues --- 0.51326 0.51824 0.52475 0.52836 0.53944 Eigenvalues --- 0.55489 0.56749 0.57246 0.59526 0.60788 Eigenvalues --- 0.65020 0.67703 1.42866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-4.69449380D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67763992D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001268 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 -0.00000 0.00000 -0.00000 -0.00000 3.29530 R2 3.24082 0.00000 0.00000 0.00000 0.00000 3.24082 R3 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R4 2.55793 -0.00000 0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60609 -0.00000 0.00000 0.00000 0.00000 2.60609 R7 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00000 0.00000 0.00000 2.53143 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18741 0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96315 -0.00000 0.00000 -0.00000 -0.00000 2.96314 R22 2.77290 0.00000 0.00000 0.00000 0.00000 2.77290 R23 2.79373 -0.00000 0.00000 0.00000 0.00000 2.79373 R24 2.77552 0.00000 0.00000 0.00000 0.00000 2.77552 R25 2.98652 -0.00000 0.00000 -0.00000 -0.00000 2.98651 R26 2.54025 0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73277 -0.00000 0.00000 -0.00000 -0.00000 2.73277 R29 2.54930 0.00000 0.00000 -0.00000 -0.00000 2.54930 R30 2.05727 -0.00000 0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 0.00000 0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 0.00000 0.00000 2.70926 R45 2.61590 -0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79617 0.00000 0.00000 0.00000 0.00000 1.79617 A5 1.90787 -0.00000 0.00000 -0.00000 -0.00000 1.90787 A6 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99788 -0.00000 0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 -0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93104 -0.00000 0.00000 -0.00000 -0.00000 1.93104 A16 1.88966 0.00000 0.00000 -0.00000 -0.00000 1.88966 A17 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A18 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A19 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A20 1.90505 -0.00000 0.00000 -0.00000 -0.00000 1.90505 A21 1.97114 0.00000 0.00000 0.00000 0.00000 1.97114 A22 2.00502 -0.00000 0.00000 -0.00000 -0.00000 2.00502 A23 2.00656 -0.00000 0.00000 -0.00000 -0.00000 2.00656 A24 2.12703 -0.00000 0.00000 0.00000 0.00000 2.12703 A25 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A26 2.03169 0.00000 0.00000 0.00000 0.00000 2.03169 A27 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94695 0.00000 0.00000 -0.00000 -0.00000 1.94695 A29 2.08076 0.00000 0.00000 0.00000 0.00000 2.08076 A30 2.10293 -0.00000 0.00000 -0.00000 -0.00000 2.10293 A31 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A32 2.08294 0.00000 0.00000 0.00000 0.00000 2.08294 A33 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10749 0.00000 0.00000 0.00000 0.00000 2.10749 A35 2.07241 -0.00000 0.00000 -0.00000 -0.00000 2.07241 A36 2.08697 0.00000 0.00000 0.00000 0.00000 2.08697 A37 2.03479 -0.00000 0.00000 -0.00000 -0.00000 2.03479 A38 2.06153 0.00000 0.00000 0.00000 0.00000 2.06154 A39 2.17201 0.00000 0.00000 0.00000 0.00000 2.17201 A40 2.12803 0.00000 0.00000 0.00000 0.00000 2.12803 A41 2.05346 0.00000 0.00000 0.00000 0.00000 2.05346 A42 2.11350 0.00000 0.00000 0.00000 0.00000 2.11350 A43 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A44 2.18929 0.00000 0.00000 0.00000 0.00000 2.18929 A45 2.02629 -0.00000 0.00000 -0.00000 -0.00000 2.02629 A46 2.14644 0.00000 0.00000 0.00000 0.00000 2.14644 A47 1.92981 -0.00000 0.00000 -0.00000 -0.00000 1.92981 A48 1.94080 -0.00000 0.00000 -0.00000 -0.00000 1.94080 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19489 0.00000 0.00000 0.00000 0.00000 2.19489 A51 2.09906 -0.00000 0.00000 -0.00000 -0.00000 2.09906 A52 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A53 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A54 2.24915 0.00000 0.00000 0.00000 0.00000 2.24915 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07772 -0.00000 0.00000 -0.00000 -0.00000 2.07772 A57 2.21202 0.00000 0.00000 -0.00000 -0.00000 2.21202 A58 2.12018 -0.00000 0.00000 -0.00000 -0.00000 2.12018 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07434 0.00000 0.00000 0.00000 0.00000 2.07434 A61 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A62 2.10157 0.00000 0.00000 -0.00000 -0.00000 2.10157 A63 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A64 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A66 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A67 2.09400 0.00000 0.00000 0.00000 0.00000 2.09400 A68 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09528 -0.00000 0.00000 -0.00000 -0.00000 2.09528 A70 2.09017 -0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A72 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A73 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A75 2.09790 0.00000 0.00000 -0.00000 -0.00000 2.09790 A76 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A77 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00920 0.00000 0.00000 0.00000 0.00000 0.00920 D2 3.12516 0.00000 0.00000 0.00001 0.00001 3.12517 D3 -0.00783 -0.00000 0.00000 -0.00000 -0.00000 -0.00783 D4 3.14005 -0.00000 0.00000 -0.00000 -0.00000 3.14005 D5 -0.81325 -0.00000 0.00000 0.00000 0.00000 -0.81324 D6 1.73350 -0.00000 0.00000 0.00000 0.00000 1.73350 D7 2.95449 -0.00000 0.00000 0.00000 0.00000 2.95449 D8 -0.00820 0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D10 0.00769 -0.00000 0.00000 0.00000 0.00000 0.00769 D11 -3.13188 0.00000 0.00000 0.00000 0.00000 -3.13188 D12 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D13 3.12650 -0.00000 0.00000 -0.00000 -0.00000 3.12649 D14 0.00525 0.00000 0.00000 0.00000 0.00000 0.00525 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00505 0.00000 0.00000 -0.00000 -0.00000 -0.00505 D17 3.13461 -0.00000 0.00000 -0.00000 -0.00000 3.13461 D18 -3.12953 0.00000 0.00000 0.00000 0.00000 -3.12953 D19 0.01013 -0.00000 0.00000 0.00000 0.00000 0.01014 D20 -0.87097 -0.00000 0.00000 -0.00001 -0.00001 -0.87098 D21 -3.02766 -0.00000 0.00000 -0.00001 -0.00001 -3.02768 D22 1.18542 -0.00000 0.00000 -0.00001 -0.00001 1.18541 D23 2.25196 -0.00000 0.00000 -0.00002 -0.00002 2.25195 D24 0.09527 -0.00000 0.00000 -0.00001 -0.00001 0.09526 D25 -1.97483 -0.00000 0.00000 -0.00001 -0.00001 -1.97484 D26 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D27 -3.12537 -0.00000 0.00000 -0.00000 -0.00000 -3.12538 D28 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00162 D29 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14060 D30 1.15003 -0.00000 0.00000 -0.00000 -0.00000 1.15002 D31 -1.34979 -0.00000 0.00000 -0.00000 -0.00000 -1.34979 D32 -2.65835 0.00000 0.00000 -0.00000 -0.00000 -2.65835 D33 -3.01849 -0.00000 0.00000 -0.00000 -0.00000 -3.01849 D34 0.76488 -0.00000 0.00000 -0.00000 -0.00000 0.76488 D35 -0.54368 -0.00000 0.00000 -0.00000 -0.00000 -0.54368 D36 -0.92345 -0.00000 0.00000 -0.00000 -0.00000 -0.92345 D37 2.85992 -0.00000 0.00000 -0.00000 -0.00000 2.85992 D38 1.55136 -0.00000 0.00000 -0.00000 -0.00000 1.55136 D39 -0.03813 -0.00000 0.00000 -0.00000 -0.00000 -0.03814 D40 -2.56368 -0.00000 0.00000 -0.00000 -0.00000 -2.56368 D41 2.45033 -0.00000 0.00000 -0.00000 -0.00000 2.45032 D42 -0.07522 -0.00000 0.00000 -0.00000 -0.00000 -0.07523 D43 0.10053 -0.00000 0.00000 0.00000 0.00000 0.10053 D44 2.67384 0.00000 0.00000 0.00000 0.00000 2.67384 D45 -2.36174 -0.00000 0.00000 0.00000 0.00000 -2.36174 D46 0.21157 -0.00000 0.00000 0.00000 0.00000 0.21157 D47 -2.85263 0.00000 0.00000 -0.00000 -0.00000 -2.85263 D48 0.30341 0.00000 0.00000 -0.00000 -0.00000 0.30341 D49 -0.25728 -0.00000 0.00000 -0.00000 -0.00000 -0.25728 D50 2.89876 -0.00000 0.00000 -0.00000 -0.00000 2.89876 D51 2.32186 -0.00000 0.00000 -0.00001 -0.00001 2.32185 D52 -0.80529 -0.00000 0.00000 -0.00001 -0.00001 -0.80530 D53 0.03045 0.00000 0.00000 0.00001 0.00001 0.03046 D54 3.04216 0.00000 0.00000 0.00001 0.00001 3.04216 D55 -2.52106 0.00000 0.00000 0.00001 0.00001 -2.52106 D56 0.49064 -0.00000 0.00000 0.00000 0.00000 0.49064 D57 1.19108 0.00000 0.00000 0.00001 0.00001 1.19109 D58 -2.08040 -0.00000 0.00000 0.00000 0.00000 -2.08039 D59 -0.21495 -0.00000 0.00000 0.00000 0.00000 -0.21495 D60 -2.56676 0.00000 0.00000 0.00000 0.00000 -2.56676 D61 2.31334 -0.00000 0.00000 -0.00000 -0.00000 2.31334 D62 -0.03846 0.00000 0.00000 -0.00000 -0.00000 -0.03847 D63 3.13312 0.00000 0.00000 0.00000 0.00000 3.13312 D64 -0.20402 -0.00000 0.00000 0.00000 0.00000 -0.20402 D65 -0.02306 -0.00000 0.00000 -0.00000 -0.00000 -0.02306 D66 2.92299 -0.00000 0.00000 -0.00000 -0.00000 2.92299 D67 -2.84909 0.00000 0.00000 0.00000 0.00000 -2.84909 D68 0.46851 0.00000 0.00000 0.00000 0.00000 0.46852 D69 0.48412 0.00000 0.00000 0.00000 0.00000 0.48412 D70 -2.48147 0.00000 0.00000 0.00000 0.00000 -2.48146 D71 -0.25695 -0.00000 0.00000 -0.00000 -0.00000 -0.25695 D72 2.69625 -0.00000 0.00000 -0.00000 -0.00000 2.69625 D73 2.76717 -0.00000 0.00000 -0.00000 -0.00000 2.76717 D74 -0.24004 0.00000 0.00000 -0.00000 -0.00000 -0.24004 D75 -0.09098 -0.00000 0.00000 -0.00001 -0.00001 -0.09100 D76 3.02349 -0.00000 0.00000 -0.00001 -0.00001 3.02348 D77 1.24803 0.00000 0.00000 -0.00001 -0.00001 1.24802 D78 -1.92068 0.00000 0.00000 -0.00001 -0.00001 -1.92069 D79 -2.68760 -0.00000 0.00000 -0.00001 -0.00001 -2.68762 D80 0.42687 -0.00000 0.00000 -0.00001 -0.00001 0.42686 D81 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D82 -3.13557 -0.00000 0.00000 -0.00000 -0.00000 -3.13558 D83 3.13995 0.00000 0.00000 0.00000 0.00000 3.13996 D84 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D85 3.14104 0.00000 0.00000 0.00002 0.00002 3.14107 D86 -0.00056 0.00000 0.00000 0.00003 0.00003 -0.00054 D87 -0.00127 0.00000 0.00000 0.00003 0.00003 -0.00124 D88 3.14031 0.00000 0.00000 0.00003 0.00003 3.14034 D89 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D90 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D91 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D92 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D93 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D94 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D95 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D96 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D98 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D100 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D101 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D103 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D104 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D105 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.244738D-11 Optimization stopped. -- Number of steps exceeded, NStep= 246 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7438 -DE/DX = 0.0 ! ! R2 R(1,23) 1.715 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3447 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3536 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9815 -DE/DX = 0.0 ! ! R6 R(4,14) 1.3791 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3538 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3213 -DE/DX = 0.0 ! ! R9 R(7,8) 1.355 -DE/DX = 0.0 ! ! R10 R(7,11) 1.319 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3396 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4537 -DE/DX = 0.0 ! ! R13 R(9,22) 1.2991 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3777 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1575 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0806 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0799 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5162 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0851 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0927 -DE/DX = 0.0 ! ! R21 R(14,15) 1.568 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4674 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4784 -DE/DX = 0.0 ! ! R24 R(15,20) 1.4687 -DE/DX = 0.0 ! ! R25 R(15,21) 1.5804 -DE/DX = 0.0 ! ! R26 R(16,17) 1.3442 -DE/DX = 0.0 ! ! R27 R(16,34) 1.0813 -DE/DX = 0.0 ! ! R28 R(17,18) 1.4461 -DE/DX = 0.0 ! ! R29 R(18,19) 1.349 -DE/DX = 0.0 ! ! R30 R(18,35) 1.0887 -DE/DX = 0.0 ! ! R31 R(19,20) 1.3335 -DE/DX = 0.0 ! ! R32 R(21,22) 1.4773 -DE/DX = 0.0 ! ! R33 R(21,36) 1.0848 -DE/DX = 0.0 ! ! R34 R(23,24) 1.3652 -DE/DX = 0.0 ! ! R35 R(23,37) 1.0795 -DE/DX = 0.0 ! ! R36 R(24,25) 1.4746 -DE/DX = 0.0 ! ! R37 R(25,26) 1.3994 -DE/DX = 0.0 ! ! R38 R(25,30) 1.3986 -DE/DX = 0.0 ! ! R39 R(26,27) 1.3833 -DE/DX = 0.0 ! ! R40 R(26,38) 1.0837 -DE/DX = 0.0 ! ! R41 R(27,28) 1.3985 -DE/DX = 0.0 ! ! R42 R(27,39) 1.0837 -DE/DX = 0.0 ! ! R43 R(28,29) 1.3975 -DE/DX = 0.0 ! ! R44 R(28,31) 1.4337 -DE/DX = 0.0 ! ! R45 R(29,30) 1.3843 -DE/DX = 0.0 ! ! R46 R(29,40) 1.0839 -DE/DX = 0.0 ! ! R47 R(30,41) 1.0825 -DE/DX = 0.0 ! ! A1 A(22,1,23) 89.0174 -DE/DX = 0.0 ! ! A2 A(5,4,14) 107.1315 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.9483 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.9127 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.3127 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.03 -DE/DX = 0.0 ! ! A7 A(12,8,13) 130.6503 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.0051 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.4701 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.7252 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.8046 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3539 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.7389 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.907 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.6403 -DE/DX = 0.0 ! ! A16 A(8,13,42) 108.2695 -DE/DX = 0.0 ! ! A17 A(8,13,43) 108.9712 -DE/DX = 0.0 ! ! A18 A(14,13,42) 112.3873 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.3652 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.1514 -DE/DX = 0.0 ! ! A21 A(4,14,13) 112.9383 -DE/DX = 0.0 ! ! A22 A(4,14,15) 114.8791 -DE/DX = 0.0 ! ! A23 A(4,14,21) 114.9674 -DE/DX = 0.0 ! ! A24 A(13,14,15) 121.8699 -DE/DX = 0.0 ! ! A25 A(13,14,21) 120.7955 -DE/DX = 0.0 ! ! A26 A(14,15,16) 116.4071 -DE/DX = 0.0 ! ! A27 A(14,15,20) 123.26 -DE/DX = 0.0 ! ! A28 A(16,15,20) 111.552 -DE/DX = 0.0 ! ! A29 A(16,15,21) 119.2186 -DE/DX = 0.0 ! ! A30 A(20,15,21) 120.489 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.3363 -DE/DX = 0.0 ! ! A32 A(15,16,34) 119.3435 -DE/DX = 0.0 ! ! A33 A(17,16,34) 120.3151 -DE/DX = 0.0 ! ! A34 A(2,17,16) 120.7501 -DE/DX = 0.0 ! ! A35 A(2,17,18) 118.7401 -DE/DX = 0.0 ! ! A36 A(16,17,18) 119.5748 -DE/DX = 0.0 ! ! A37 A(17,18,19) 116.5848 -DE/DX = 0.0 ! ! A38 A(17,18,35) 118.1173 -DE/DX = 0.0 ! ! A39 A(19,18,35) 124.4469 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.9274 -DE/DX = 0.0 ! ! A41 A(3,20,15) 117.6544 -DE/DX = 0.0 ! ! A42 A(3,20,19) 121.0947 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.8212 -DE/DX = 0.0 ! ! A44 A(14,21,22) 125.4374 -DE/DX = 0.0 ! ! A45 A(14,21,36) 116.0976 -DE/DX = 0.0 ! ! A46 A(15,21,22) 122.9819 -DE/DX = 0.0 ! ! A47 A(15,21,36) 110.5701 -DE/DX = 0.0 ! ! A48 A(22,21,36) 111.1999 -DE/DX = 0.0 ! ! A49 A(1,22,9) 113.9589 -DE/DX = 0.0 ! ! A50 A(1,22,21) 125.7578 -DE/DX = 0.0 ! ! A51 A(9,22,21) 120.2671 -DE/DX = 0.0 ! ! A52 A(1,23,24) 110.7995 -DE/DX = 0.0 ! ! A53 A(1,23,37) 120.3325 -DE/DX = 0.0 ! ! A54 A(24,23,37) 128.8668 -DE/DX = 0.0 ! ! A55 A(9,24,23) 114.216 -DE/DX = 0.0 ! ! A56 A(9,24,25) 119.0444 -DE/DX = 0.0 ! ! A57 A(23,24,25) 126.7396 -DE/DX = 0.0 ! ! A58 A(24,25,26) 121.4776 -DE/DX = 0.0 ! ! A59 A(24,25,30) 119.6717 -DE/DX = 0.0 ! ! A60 A(26,25,30) 118.8507 -DE/DX = 0.0 ! ! A61 A(25,26,27) 120.8215 -DE/DX = 0.0 ! ! A62 A(25,26,38) 120.411 -DE/DX = 0.0 ! ! A63 A(27,26,38) 118.7674 -DE/DX = 0.0 ! ! A64 A(26,27,28) 119.7653 -DE/DX = 0.0 ! ! A65 A(26,27,39) 120.25 -DE/DX = 0.0 ! ! A66 A(28,27,39) 119.9848 -DE/DX = 0.0 ! ! A67 A(27,28,29) 119.9773 -DE/DX = 0.0 ! ! A68 A(27,28,31) 119.9721 -DE/DX = 0.0 ! ! A69 A(29,28,31) 120.0507 -DE/DX = 0.0 ! ! A70 A(28,29,30) 119.758 -DE/DX = 0.0 ! ! A71 A(28,29,40) 119.9597 -DE/DX = 0.0 ! ! A72 A(30,29,40) 120.2822 -DE/DX = 0.0 ! ! A73 A(25,30,29) 120.8272 -DE/DX = 0.0 ! ! A74 A(25,30,41) 118.9721 -DE/DX = 0.0 ! ! A75 A(29,30,41) 120.2007 -DE/DX = 0.0 ! ! A76 L(10,31,28,39,-1) 179.9981 -DE/DX = 0.0 ! ! A77 L(10,31,28,39,-2) 180.0141 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) 0.527 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 179.0588 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.4485 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.9115 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -46.5955 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) 99.3223 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 169.2798 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) -0.4697 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.5644 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) 0.4405 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) -179.4437 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.0055 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) 179.1349 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.3006 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.7327 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) -0.2896 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) 179.5999 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) -179.3087 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) 0.5807 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) -49.9037 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -173.473 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) 67.9192 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) 129.027 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 5.4578 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) -113.15 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) -0.4503 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -179.0709 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) 0.0928 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.9433 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.8915 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -77.3373 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -152.3122 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -172.9469 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 43.8242 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -31.1507 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -52.9098 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) 163.8614 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 88.8864 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.185 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -146.8883 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 140.3932 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -4.3101 -DE/DX = 0.0 ! ! D43 D(4,14,21,22) 5.7597 -DE/DX = 0.0 ! ! D44 D(4,14,21,36) 153.1997 -DE/DX = 0.0 ! ! D45 D(13,14,21,22) -135.3178 -DE/DX = 0.0 ! ! D46 D(13,14,21,36) 12.1222 -DE/DX = 0.0 ! ! D47 D(14,15,16,17) -163.4436 -DE/DX = 0.0 ! ! D48 D(14,15,16,34) 17.3839 -DE/DX = 0.0 ! ! D49 D(20,15,16,17) -14.741 -DE/DX = 0.0 ! ! D50 D(20,15,16,34) 166.0865 -DE/DX = 0.0 ! ! D51 D(21,15,16,17) 133.0325 -DE/DX = 0.0 ! ! D52 D(21,15,16,34) -46.14 -DE/DX = 0.0 ! ! D53 D(14,15,20,3) 1.7452 -DE/DX = 0.0 ! ! D54 D(14,15,20,19) 174.303 -DE/DX = 0.0 ! ! D55 D(16,15,20,3) -144.446 -DE/DX = 0.0 ! ! D56 D(16,15,20,19) 28.1118 -DE/DX = 0.0 ! ! D57 D(21,15,20,3) 68.2443 -DE/DX = 0.0 ! ! D58 D(21,15,20,19) -119.1978 -DE/DX = 0.0 ! ! D59 D(16,15,21,22) -12.316 -DE/DX = 0.0 ! ! D60 D(16,15,21,36) -147.0643 -DE/DX = 0.0 ! ! D61 D(20,15,21,22) 132.5444 -DE/DX = 0.0 ! ! D62 D(20,15,21,36) -2.204 -DE/DX = 0.0 ! ! D63 D(15,16,17,2) 179.5143 -DE/DX = 0.0 ! ! D64 D(15,16,17,18) -11.6895 -DE/DX = 0.0 ! ! D65 D(34,16,17,2) -1.3213 -DE/DX = 0.0 ! ! D66 D(34,16,17,18) 167.4748 -DE/DX = 0.0 ! ! D67 D(2,17,18,19) -163.2407 -DE/DX = 0.0 ! ! D68 D(2,17,18,35) 26.844 -DE/DX = 0.0 ! ! D69 D(16,17,18,19) 27.738 -DE/DX = 0.0 ! ! D70 D(16,17,18,35) -142.1773 -DE/DX = 0.0 ! ! D71 D(17,18,19,20) -14.7223 -DE/DX = 0.0 ! ! D72 D(35,18,19,20) 154.4837 -DE/DX = 0.0 ! ! D73 D(18,19,20,3) 158.5472 -DE/DX = 0.0 ! ! D74 D(18,19,20,15) -13.7532 -DE/DX = 0.0 ! ! D75 D(14,21,22,1) -5.2137 -DE/DX = 0.0 ! ! D76 D(14,21,22,9) 173.2328 -DE/DX = 0.0 ! ! D77 D(15,21,22,1) 71.506 -DE/DX = 0.0 ! ! D78 D(15,21,22,9) -110.0474 -DE/DX = 0.0 ! ! D79 D(36,21,22,1) -153.9891 -DE/DX = 0.0 ! ! D80 D(36,21,22,9) 24.4575 -DE/DX = 0.0 ! ! D81 D(1,23,24,9) 0.3054 -DE/DX = 0.0 ! ! D82 D(1,23,24,25) -179.6553 -DE/DX = 0.0 ! ! D83 D(37,23,24,9) 179.9063 -DE/DX = 0.0 ! ! D84 D(37,23,24,25) -0.0543 -DE/DX = 0.0 ! ! D85 D(9,24,25,26) 179.9698 -DE/DX = 0.0 ! ! D86 D(9,24,25,30) -0.0308 -DE/DX = 0.0 ! ! D87 D(23,24,25,26) -0.0712 -DE/DX = 0.0 ! ! D88 D(23,24,25,30) 179.9282 -DE/DX = 0.0 ! ! D89 D(24,25,26,27) -179.9953 -DE/DX = 0.0 ! ! D90 D(24,25,26,38) 0.0134 -DE/DX = 0.0 ! ! D91 D(30,25,26,27) 0.0054 -DE/DX = 0.0 ! ! D92 D(30,25,26,38) -179.986 -DE/DX = 0.0 ! ! D93 D(24,25,30,29) -179.9908 -DE/DX = 0.0 ! ! D94 D(24,25,30,41) 0.0054 -DE/DX = 0.0 ! ! D95 D(26,25,30,29) 0.0085 -DE/DX = 0.0 ! ! D96 D(26,25,30,41) -179.9952 -DE/DX = 0.0 ! ! D97 D(25,26,27,28) -0.0129 -DE/DX = 0.0 ! ! D98 D(25,26,27,39) 179.9941 -DE/DX = 0.0 ! ! D99 D(38,26,27,28) 179.9786 -DE/DX = 0.0 ! ! D100 D(38,26,27,39) -0.0144 -DE/DX = 0.0 ! ! D101 D(26,27,28,29) 0.0066 -DE/DX = 0.0 ! ! D102 D(26,27,28,31) -179.9818 -DE/DX = 0.0 ! ! D103 D(39,27,28,29) 179.9997 -DE/DX = 0.0 ! ! D104 D(39,27,28,31) 0.0112 -DE/DX = 0.0 ! ! D105 D(27,28,29,30) 0.0071 -DE/DX = 0.0 ! ! D106 D(27,28,29,40) 179.9989 -DE/DX = 0.0 ! ! D107 D(31,28,29,30) 179.9955 -DE/DX = 0.0 ! ! D108 D(31,28,29,40) -0.0127 -DE/DX = 0.0 ! ! D109 D(28,29,30,25) -0.0147 -DE/DX = 0.0 ! ! D110 D(28,29,30,41) 179.989 -DE/DX = 0.0 ! ! D111 D(40,29,30,25) 179.9935 -DE/DX = 0.0 ! ! D112 D(40,29,30,41) -0.0028 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733276 5.276102 7.319216 2 9 0 -1.124129 7.878301 3.771840 3 9 0 3.834254 9.718498 3.961291 4 8 0 3.139163 5.677382 4.877616 5 1 0 3.376268 5.429702 3.957915 6 7 0 5.318369 7.406726 0.969486 7 7 0 4.494881 6.002100 2.518926 8 7 0 4.996971 7.113140 3.110068 9 7 0 2.017022 7.547523 8.471825 10 7 0 -0.448363 9.374285 15.437607 11 6 0 4.707953 6.228383 1.237024 12 6 0 5.478155 7.936516 2.169335 13 6 0 4.934102 7.260012 4.554918 14 6 0 3.530497 6.987234 5.059298 15 6 0 2.380851 8.044489 4.920578 16 6 0 1.044652 7.520223 4.566585 17 6 0 0.090943 8.347750 4.105472 18 6 0 0.283543 9.778271 4.193658 19 6 0 1.559006 10.217539 4.182534 20 6 0 2.589631 9.395836 4.384414 21 6 0 3.039712 7.615076 6.291402 22 6 0 2.290624 6.927846 7.363306 23 6 0 1.090241 5.482051 8.895670 24 6 0 1.333303 6.743640 9.357392 25 6 0 0.942629 7.293545 10.668640 26 6 0 0.246523 6.522485 11.606367 27 6 0 -0.113357 7.052196 12.832511 28 6 0 0.220994 8.374229 13.142788 29 6 0 0.916111 9.154780 12.215181 30 6 0 1.270864 8.614309 10.991145 31 6 0 -0.149453 8.927605 14.412427 32 1 0 4.412987 5.519316 0.476833 33 1 0 5.925082 8.892349 2.399117 34 1 0 0.837722 6.466658 4.694973 35 1 0 -0.579316 10.398516 4.430194 36 1 0 3.646794 8.420234 6.691237 37 1 0 0.580736 4.667180 9.387385 38 1 0 -0.020443 5.496262 11.382995 39 1 0 -0.652407 6.446778 13.551770 40 1 0 1.175074 10.179332 12.455936 41 1 0 1.809242 9.212551 10.267200 42 1 0 5.278849 8.256583 4.810862 43 1 0 5.595446 6.522461 5.016064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245958 0.000000 3 F 5.951861 5.292238 0.000000 4 O 2.845867 4.923662 4.201598 0.000000 5 H 3.744511 5.126776 4.313181 0.981536 0.000000 6 N 7.596811 7.041403 4.061747 4.797192 4.075671 7 N 5.585367 6.055014 4.040849 2.739860 1.910399 8 N 5.634123 6.204134 2.977311 2.938890 2.485857 9 N 2.562883 5.662694 5.325447 4.204161 5.167988 10 N 9.352161 11.780694 12.254188 11.749505 12.726777 11 C 6.837295 6.569680 4.512857 4.002326 3.132814 12 C 6.900956 6.794230 3.014793 4.231944 3.728413 13 C 4.671460 6.139842 2.757937 2.414676 2.476548 14 C 3.356368 4.910915 2.959340 1.379081 1.913828 15 C 3.719783 3.692168 2.415557 2.485977 2.958832 16 C 3.617632 2.337402 3.602871 2.807095 3.190171 17 C 4.739244 1.344653 3.989000 4.125375 4.396606 18 C 5.669247 2.401948 3.558808 5.043774 5.341402 19 C 5.855506 3.583283 2.339818 4.857270 5.126040 20 C 5.130168 4.058346 1.353599 3.791060 4.065823 21 C 2.869491 4.873915 3.238070 2.400696 3.214699 22 C 1.743800 5.046041 4.663072 2.909009 3.875531 23 C 1.714968 6.074462 7.058696 4.514532 5.441515 24 C 2.543188 6.206836 6.649995 4.946356 5.920683 25 C 3.989216 7.223523 7.696131 6.400993 7.377692 26 C 4.705695 8.068255 9.029590 7.372765 8.335964 27 C 6.079555 9.154227 10.069327 8.703411 9.673077 28 C 6.767524 9.479977 9.958041 9.170702 10.148295 29 C 6.299394 8.779634 8.772687 8.418677 9.386747 30 C 4.984026 7.641732 7.563667 7.035008 8.002548 31 C 8.197059 10.736532 11.212567 10.596772 11.574232 32 H 7.352430 6.861599 5.487214 4.584158 3.633284 33 H 7.406474 7.252864 2.737603 4.923445 4.573426 34 H 3.017630 2.587232 4.482405 2.439866 2.839498 35 H 6.319308 2.661153 4.490200 6.026308 6.368579 36 H 3.733829 5.619455 3.028735 3.327184 4.060482 37 H 2.444679 6.689709 8.095905 5.282430 6.154314 38 H 4.431512 8.051205 9.368439 7.234354 8.165408 39 H 6.775448 9.895394 11.082038 9.497839 10.454986 40 H 7.123141 9.273327 8.913058 9.030844 9.981012 41 H 4.918537 7.250833 6.642374 6.581317 7.521475 42 H 5.267466 6.497752 2.223920 3.351864 3.512632 43 H 4.666292 6.966999 3.798552 2.601279 2.690455 6 7 8 9 10 6 N 0.000000 7 N 2.247637 0.000000 8 N 2.184395 1.354973 0.000000 9 N 8.197793 6.630621 6.149571 0.000000 10 N 15.698822 14.237262 13.665016 7.611655 0.000000 11 C 1.353764 1.319044 2.091559 7.830938 15.431813 12 C 1.321305 2.197955 1.339576 7.200843 14.602665 13 C 3.608948 2.433212 1.453655 4.892258 12.323718 14 C 4.483194 2.890332 2.442518 3.774900 11.368317 15 C 4.964563 3.795841 3.315032 3.604262 10.971814 16 C 5.587188 4.289719 4.231782 4.024568 11.128601 17 C 6.168138 5.235827 5.155987 4.838924 11.391308 18 C 6.431873 5.899116 5.522091 5.126783 11.274985 19 C 5.688336 5.399712 4.754691 5.073144 11.463737 20 C 4.802531 4.315955 3.553863 4.522287 11.463113 21 C 5.792968 4.353250 3.768778 2.409295 9.945580 22 C 7.090663 5.402200 5.044668 1.299105 8.870257 23 C 9.187265 7.247406 7.169113 2.303202 7.766191 24 C 9.310070 7.570342 7.251762 1.377653 6.860294 25 C 10.641124 8.983550 8.579175 2.458622 5.385850 26 C 11.817307 10.044946 9.752063 3.743090 4.826388 27 C 13.052230 11.344981 10.983855 4.878467 3.505831 28 C 13.232860 11.694424 11.182834 5.072184 2.591205 29 C 12.202509 10.805755 10.184537 4.219952 3.506280 30 C 10.875395 9.433792 8.845833 2.835799 4.827455 31 C 14.591875 13.098999 12.550748 6.472170 1.157525 32 H 2.150521 2.099984 3.132929 8.589190 16.196243 33 H 2.149191 3.226975 2.128950 7.345698 14.520857 34 H 5.902472 4.280865 4.497690 4.101662 11.203236 35 H 7.463913 6.980608 6.605407 5.586047 11.055738 36 H 6.046470 4.896407 4.044285 2.566764 9.704613 37 H 10.040483 8.017373 8.055467 3.346272 7.734408 38 H 11.857232 9.960710 9.809692 4.102906 5.626905 39 H 13.960142 12.182609 11.890696 5.843229 3.488310 40 H 12.521693 11.278943 10.552425 4.848550 3.489127 41 H 10.100617 8.806555 8.111330 2.457410 5.644116 42 H 3.934462 3.309119 2.068724 4.954284 12.123445 43 H 4.151324 2.778077 2.083241 5.079189 12.380190 11 12 13 14 15 11 C 0.000000 12 C 2.092876 0.000000 13 C 3.481927 2.538632 0.000000 14 C 4.070876 3.611979 1.516218 0.000000 15 C 4.720404 4.144187 2.695961 1.568029 0.000000 16 C 5.116112 5.057277 3.898163 2.589646 1.478376 17 C 5.834080 5.739320 4.984112 3.819859 2.449499 18 C 6.396779 5.871451 5.300928 4.368287 2.816579 19 C 5.874118 4.961428 4.502990 3.884632 2.437681 20 C 4.942277 3.921703 3.176061 2.672463 1.468741 21 C 5.500243 4.800079 2.594256 1.467356 1.580396 22 C 6.622994 6.176981 3.871092 2.617110 2.687369 23 C 8.502924 8.397724 6.064532 4.789382 4.902359 24 C 8.808753 8.382775 6.024629 4.833282 4.740768 25 C 10.211152 9.655185 7.301410 6.185112 5.972656 26 C 11.292215 10.882418 8.499429 7.339250 7.181339 27 C 12.584873 12.072711 9.697350 8.585146 8.354903 28 C 12.902894 12.175631 9.859330 8.844172 8.507552 29 C 11.977553 11.100244 8.855170 7.920854 7.522595 30 C 10.613628 9.797195 7.528510 6.552872 6.197464 31 C 14.299350 13.510941 11.215788 10.236605 9.862937 32 H 1.080589 3.137197 4.464567 4.892092 5.500268 33 H 3.150964 1.079889 2.879938 4.054635 4.431501 34 H 5.195466 5.483880 4.174848 2.766725 2.218489 35 H 7.452620 6.918517 6.345356 5.378027 3.813726 36 H 5.973165 4.902597 2.750843 2.174911 2.208852 37 H 9.268206 9.315230 7.001951 5.728531 5.882091 38 H 11.217596 11.003679 8.618641 7.404142 7.350000 39 H 13.432577 13.013952 10.621384 9.482134 9.287132 40 H 12.407869 11.373693 9.223818 8.393317 7.924208 41 H 9.942427 8.981347 6.797598 5.919206 5.502497 42 H 4.148715 2.668301 1.085132 2.174788 2.907819 43 H 3.892976 3.180751 1.092709 2.117049 3.557992 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411875 1.446119 0.000000 19 C 2.772647 2.378499 1.349031 0.000000 20 C 2.436816 2.723919 2.345354 1.333469 0.000000 21 C 2.638988 3.743039 4.083676 3.662326 2.647694 22 C 3.118494 4.179498 4.711684 4.634076 3.879971 23 C 4.785102 5.670699 6.420062 6.697630 6.157704 24 C 4.861916 5.630212 6.080718 6.236832 5.774341 25 C 6.107116 6.701633 6.966610 7.141375 6.828158 26 C 7.154790 7.721348 8.096281 8.395793 8.118061 27 C 8.359759 8.825044 9.067458 9.361533 9.174374 28 C 8.657886 9.038290 9.058817 9.245227 9.130347 29 C 7.822360 8.191433 8.070546 8.128111 8.011223 30 C 6.520979 6.991120 6.966739 7.000754 6.782244 31 C 10.017345 10.326051 10.263253 10.451481 10.405905 32 H 5.663514 6.312459 7.000414 6.629535 5.798381 33 H 5.513551 6.102902 5.986000 4.898911 3.914094 34 H 1.081343 2.108008 3.394880 3.853823 3.427202 35 H 3.307634 2.181818 1.088659 2.160210 3.324107 36 H 3.477831 4.397216 4.403819 3.725957 2.718607 37 H 5.620959 6.456399 7.292899 7.671634 7.171162 38 H 7.189874 7.817015 8.373445 8.753956 8.426108 39 H 9.206837 9.664306 9.977430 10.338838 10.161111 40 H 8.326448 8.617440 8.319911 8.282394 8.231908 41 H 5.995463 6.455022 6.287743 6.172177 5.937152 42 H 4.304686 5.236435 5.258284 4.251750 2.951550 43 H 4.680522 5.870299 6.284343 5.535452 4.205971 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890044 2.424744 0.000000 24 C 3.615457 2.219634 1.365238 0.000000 25 C 4.864294 3.588323 2.539040 1.474583 0.000000 26 C 6.102828 4.727181 3.023614 2.507566 1.399438 27 C 7.283185 5.975517 4.405987 3.776835 2.419854 28 C 7.447347 6.306965 5.211362 4.269107 2.794645 29 C 6.478544 5.512641 4.953626 3.762260 2.420059 30 C 5.120047 4.128594 3.772887 2.484441 1.398630 31 C 8.822956 7.722896 6.621426 5.702775 4.228325 32 H 6.331454 7.342472 9.050904 9.478806 10.911655 33 H 5.010656 6.458462 8.786980 8.609238 9.786012 34 H 2.952322 3.073047 4.321930 4.696857 6.031538 35 H 4.930415 5.374500 6.848323 6.426002 7.132697 36 H 1.084756 2.125581 4.475311 3.907888 4.939805 37 H 4.931710 3.482990 1.079534 2.208833 2.944550 38 H 6.306999 4.852666 2.724079 2.737087 2.160564 39 H 8.228585 6.869494 5.064266 4.650159 3.401998 40 H 6.932083 6.144225 5.894670 4.629254 3.402385 41 H 4.457909 3.726152 4.039144 2.673909 2.143539 42 H 2.759939 4.148493 6.475193 6.207033 7.351450 43 H 3.058116 4.073786 6.035782 6.087850 7.361719 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783519 2.421107 1.397463 0.000000 30 C 2.409045 2.783324 2.406124 1.384277 0.000000 31 C 3.716903 2.452467 1.433680 2.452534 3.717609 32 H 11.926119 13.247653 13.643671 12.776289 11.401872 33 H 11.074102 12.194451 12.175037 11.023328 9.775582 34 H 6.936858 8.213826 8.682439 7.986593 6.666468 35 H 8.197749 9.056153 8.980397 8.024288 7.046463 36 H 6.270709 7.329769 7.304843 6.205654 4.916495 37 H 2.911656 4.247230 5.289110 5.314834 4.316034 38 H 1.083651 2.128535 3.381990 3.867095 3.397534 39 H 2.144388 1.083715 2.155264 3.402939 3.867035 40 H 3.867364 3.403063 2.154166 1.083850 2.145713 41 H 3.387022 3.865792 3.390328 2.143747 1.082517 42 H 8.631934 9.740292 9.747652 8.640843 7.374809 43 H 8.487819 9.693704 9.917531 8.980678 7.666775 31 32 33 34 35 31 C 0.000000 32 H 15.054338 0.000000 33 H 13.461828 4.166409 0.000000 34 H 10.072720 5.610052 6.085734 0.000000 35 H 10.099175 8.022390 6.978610 4.187793 0.000000 36 H 8.618914 6.900812 4.882190 3.961365 5.185163 37 H 6.628382 9.737054 9.759609 5.032185 7.666008 38 H 4.579107 11.772859 11.295695 6.812323 8.525601 39 H 2.673611 14.052487 13.176716 8.981299 9.941063 40 H 2.673770 13.255141 11.196362 8.609896 8.218179 41 H 4.593537 10.782892 8.885347 6.287566 6.417348 42 H 11.050193 5.198669 2.576496 4.789662 6.249070 43 H 11.272986 4.796783 3.545905 4.768873 7.314009 36 37 38 39 40 36 H 0.000000 37 H 5.545749 0.000000 38 H 6.634066 2.243046 0.000000 39 H 8.333341 4.693583 2.450805 0.000000 40 H 6.514260 6.336645 4.950920 4.297964 0.000000 41 H 4.097789 4.789959 4.289936 4.949507 2.475359 42 H 2.495234 7.476673 8.882274 10.717214 8.887356 43 H 3.194526 6.906361 8.551556 10.578265 9.394898 41 42 43 41 H 0.000000 42 H 6.536334 0.000000 43 H 7.010446 1.774690 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202189 0.0637652 0.0616388 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.00034 -24.79835 -24.78689 -19.25076 -14.51390 Alpha occ. eigenvalues -- -14.45256 -14.42080 -14.41744 -14.41146 -10.37303 Alpha occ. eigenvalues -- -10.36926 -10.35709 -10.34860 -10.34197 -10.33006 Alpha occ. eigenvalues -- -10.32395 -10.32123 -10.31802 -10.31496 -10.31125 Alpha occ. eigenvalues -- -10.31064 -10.30103 -10.30008 -10.29603 -10.28904 Alpha occ. eigenvalues -- -10.28825 -10.28735 -10.28076 -10.27658 -10.24897 Alpha occ. eigenvalues -- -8.06188 -6.02685 -6.02282 -6.01996 -1.31465 Alpha occ. eigenvalues -- -1.30631 -1.18607 -1.15008 -1.06753 -1.00451 Alpha occ. eigenvalues -- -0.99909 -0.99117 -0.96466 -0.94370 -0.93136 Alpha occ. eigenvalues -- -0.89462 -0.88899 -0.84840 -0.84463 -0.83800 Alpha occ. eigenvalues -- -0.83117 -0.79991 -0.74044 -0.72548 -0.71954 Alpha occ. eigenvalues -- -0.70257 -0.69973 -0.69618 -0.68482 -0.65629 Alpha occ. eigenvalues -- -0.64273 -0.63536 -0.63232 -0.62219 -0.60988 Alpha occ. eigenvalues -- -0.60684 -0.59069 -0.58343 -0.56591 -0.56224 Alpha occ. eigenvalues -- -0.55438 -0.54529 -0.53988 -0.53590 -0.53216 Alpha occ. eigenvalues -- -0.52210 -0.51520 -0.51015 -0.50605 -0.50506 Alpha occ. eigenvalues -- -0.50320 -0.49111 -0.48358 -0.47767 -0.47402 Alpha occ. eigenvalues -- -0.46929 -0.45640 -0.44832 -0.44563 -0.44235 Alpha occ. eigenvalues -- -0.43578 -0.43246 -0.42371 -0.42069 -0.40272 Alpha occ. eigenvalues -- -0.39556 -0.38905 -0.36559 -0.36098 -0.35747 Alpha occ. eigenvalues -- -0.35311 -0.34579 -0.34142 -0.33290 -0.32668 Alpha occ. eigenvalues -- -0.30730 -0.28601 -0.26949 Alpha virt. eigenvalues -- -0.05605 -0.02093 0.01447 0.03404 0.04439 Alpha virt. eigenvalues -- 0.06154 0.07703 0.08647 0.08931 0.09530 Alpha virt. eigenvalues -- 0.11269 0.12789 0.13800 0.15352 0.15947 Alpha virt. eigenvalues -- 0.16378 0.16913 0.17708 0.18307 0.18710 Alpha virt. eigenvalues -- 0.19033 0.19934 0.20230 0.21015 0.21367 Alpha virt. eigenvalues -- 0.21971 0.22791 0.23499 0.24318 0.24845 Alpha virt. eigenvalues -- 0.25046 0.25582 0.26057 0.26753 0.28737 Alpha virt. eigenvalues -- 0.29058 0.29858 0.30292 0.30719 0.31258 Alpha virt. eigenvalues -- 0.32775 0.33475 0.34965 0.35630 0.36004 Alpha virt. eigenvalues -- 0.37673 0.38194 0.38586 0.40191 0.40882 Alpha virt. eigenvalues -- 0.41494 0.42431 0.43502 0.44983 0.45733 Alpha virt. eigenvalues -- 0.46226 0.47956 0.48930 0.50778 0.52022 Alpha virt. eigenvalues -- 0.52662 0.53894 0.54967 0.55164 0.55308 Alpha virt. eigenvalues -- 0.56396 0.56841 0.57547 0.57620 0.58321 Alpha virt. eigenvalues -- 0.59152 0.59579 0.59814 0.60443 0.60596 Alpha virt. eigenvalues -- 0.60875 0.61405 0.61595 0.62296 0.62972 Alpha virt. eigenvalues -- 0.63737 0.63865 0.64113 0.64870 0.65156 Alpha virt. eigenvalues -- 0.65611 0.65783 0.66211 0.67434 0.67851 Alpha virt. eigenvalues -- 0.68332 0.68985 0.70242 0.70673 0.70881 Alpha virt. eigenvalues -- 0.70943 0.71358 0.72225 0.72521 0.73443 Alpha virt. eigenvalues -- 0.73604 0.74640 0.75246 0.76056 0.76766 Alpha virt. eigenvalues -- 0.77608 0.78102 0.79503 0.79966 0.81358 Alpha virt. eigenvalues -- 0.81899 0.82475 0.83135 0.83618 0.84126 Alpha virt. eigenvalues -- 0.84215 0.84902 0.85246 0.85618 0.87080 Alpha virt. eigenvalues -- 0.87399 0.88160 0.88319 0.88669 0.89157 Alpha virt. eigenvalues -- 0.89781 0.90081 0.90448 0.91440 0.91728 Alpha virt. eigenvalues -- 0.92143 0.92448 0.93354 0.94080 0.94814 Alpha virt. eigenvalues -- 0.95229 0.96911 0.97104 0.97481 0.98651 Alpha virt. eigenvalues -- 0.99154 0.99779 1.00794 1.02236 1.02716 Alpha virt. eigenvalues -- 1.04185 1.04713 1.05279 1.06366 1.06994 Alpha virt. eigenvalues -- 1.07867 1.08946 1.09525 1.10199 1.10967 Alpha virt. eigenvalues -- 1.13626 1.15633 1.16393 1.17226 1.17775 Alpha virt. eigenvalues -- 1.19851 1.20902 1.21411 1.23091 1.24194 Alpha virt. eigenvalues -- 1.25651 1.25755 1.26427 1.27122 1.29506 Alpha virt. eigenvalues -- 1.29805 1.31309 1.31488 1.33298 1.33486 Alpha virt. eigenvalues -- 1.35157 1.36698 1.37893 1.38315 1.38632 Alpha virt. eigenvalues -- 1.40396 1.40544 1.41004 1.41991 1.42613 Alpha virt. eigenvalues -- 1.43413 1.44088 1.44717 1.45158 1.46346 Alpha virt. eigenvalues -- 1.46804 1.47382 1.48253 1.48629 1.49379 Alpha virt. eigenvalues -- 1.50041 1.51396 1.52249 1.53783 1.54302 Alpha virt. eigenvalues -- 1.55570 1.56468 1.57869 1.58270 1.58471 Alpha virt. eigenvalues -- 1.59049 1.59650 1.59780 1.61237 1.62993 Alpha virt. eigenvalues -- 1.65097 1.67697 1.69567 1.71447 1.72213 Alpha virt. eigenvalues -- 1.72876 1.73698 1.74597 1.78025 1.78808 Alpha virt. eigenvalues -- 1.79079 1.80332 1.81675 1.82099 1.84179 Alpha virt. eigenvalues -- 1.84496 1.85462 1.86951 1.87293 1.87608 Alpha virt. eigenvalues -- 1.88099 1.88899 1.89922 1.90028 1.92047 Alpha virt. eigenvalues -- 1.93639 1.93938 1.94597 1.94946 1.96431 Alpha virt. eigenvalues -- 1.97025 1.98562 1.98779 1.99499 2.00004 Alpha virt. eigenvalues -- 2.00990 2.01015 2.01426 2.02500 2.03821 Alpha virt. eigenvalues -- 2.04008 2.04067 2.05025 2.05532 2.06475 Alpha virt. eigenvalues -- 2.07226 2.07775 2.08404 2.09435 2.10330 Alpha virt. eigenvalues -- 2.11723 2.12978 2.13773 2.13932 2.15602 Alpha virt. eigenvalues -- 2.17111 2.17516 2.18140 2.18874 2.19682 Alpha virt. eigenvalues -- 2.20865 2.21806 2.22505 2.24460 2.25074 Alpha virt. eigenvalues -- 2.26633 2.26847 2.28606 2.29776 2.31423 Alpha virt. eigenvalues -- 2.32422 2.33968 2.34506 2.34854 2.35310 Alpha virt. eigenvalues -- 2.35952 2.36914 2.37605 2.37744 2.39787 Alpha virt. eigenvalues -- 2.40888 2.42524 2.42915 2.43926 2.45370 Alpha virt. eigenvalues -- 2.45891 2.46666 2.47295 2.48046 2.48529 Alpha virt. eigenvalues -- 2.49331 2.51105 2.52196 2.52683 2.53952 Alpha virt. eigenvalues -- 2.54243 2.55310 2.55974 2.56367 2.56717 Alpha virt. eigenvalues -- 2.57403 2.59912 2.60449 2.60966 2.63518 Alpha virt. eigenvalues -- 2.64254 2.64652 2.65396 2.66521 2.66666 Alpha virt. eigenvalues -- 2.66929 2.68041 2.69041 2.69374 2.69809 Alpha virt. eigenvalues -- 2.70688 2.71619 2.72760 2.73813 2.74180 Alpha virt. eigenvalues -- 2.74944 2.75681 2.76456 2.77209 2.80575 Alpha virt. eigenvalues -- 2.80970 2.83162 2.84190 2.84594 2.86157 Alpha virt. eigenvalues -- 2.87449 2.89878 2.90789 2.91148 2.92283 Alpha virt. eigenvalues -- 2.93417 2.94158 2.96626 2.97544 2.99759 Alpha virt. eigenvalues -- 3.02036 3.03610 3.04592 3.09092 3.10843 Alpha virt. eigenvalues -- 3.12105 3.12374 3.13423 3.15745 3.16225 Alpha virt. eigenvalues -- 3.19289 3.22871 3.25705 3.26177 3.27121 Alpha virt. eigenvalues -- 3.32591 3.33448 3.33965 3.37523 3.43678 Alpha virt. eigenvalues -- 3.47511 3.47828 3.49894 3.52356 3.54679 Alpha virt. eigenvalues -- 3.56732 3.59291 3.59682 3.63632 3.67503 Alpha virt. eigenvalues -- 3.83719 3.91573 4.02567 4.07424 4.10731 Alpha virt. eigenvalues -- 4.11533 4.13360 4.16967 4.18777 4.20928 Alpha virt. eigenvalues -- 4.21239 4.22945 4.24799 4.27946 4.33473 Alpha virt. eigenvalues -- 4.36148 4.41787 4.43053 4.45386 4.48139 Alpha virt. eigenvalues -- 4.48856 4.49823 4.52044 4.60377 4.70145 Alpha virt. eigenvalues -- 4.75627 4.77990 4.84219 4.97679 5.16992 Alpha virt. eigenvalues -- 5.46737 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.323749 -0.000008 0.000000 0.012398 -0.000220 0.000000 2 F -0.000008 9.083159 0.000000 -0.000000 0.000000 0.000000 3 F 0.000000 0.000000 9.098042 0.000015 0.000008 -0.000052 4 O 0.012398 -0.000000 0.000015 8.159072 0.287112 -0.000018 5 H -0.000220 0.000000 0.000008 0.287112 0.335449 0.000343 6 N 0.000000 0.000000 -0.000052 -0.000018 0.000343 6.713871 7 N 0.000018 -0.000000 -0.000026 -0.024212 0.064241 -0.064803 8 N -0.000006 0.000000 -0.004101 -0.003957 -0.007097 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-0.012178 0.000000 25 C -0.006913 -0.034072 0.002733 0.003000 -0.040994 0.000000 26 C 0.002648 0.371673 -0.028187 0.000563 0.004867 -0.000000 27 C 0.000123 -0.033596 0.377737 0.004131 0.000488 -0.000000 28 C -0.000000 0.003528 -0.040854 -0.041764 0.003765 0.000000 29 C 0.000003 0.000557 0.004063 0.378358 -0.036184 -0.000000 30 C -0.000255 0.004955 0.000619 -0.028490 0.375058 -0.000000 31 C 0.000000 -0.000222 -0.005933 -0.006086 -0.000205 0.000000 32 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000004 33 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.001480 34 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000012 35 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000086 0.001746 37 H 0.495325 0.001857 -0.000001 0.000000 -0.000010 0.000000 38 H 0.001857 0.572589 -0.004777 0.000015 -0.000135 0.000000 39 H -0.000001 -0.004777 0.555648 -0.000136 0.000014 0.000000 40 H 0.000000 0.000015 -0.000136 0.557472 -0.004792 -0.000000 41 H -0.000010 -0.000135 0.000014 -0.004792 0.560213 0.000000 42 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.516272 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.020446 43 1 S 0.000075 2 F -0.000000 3 F 0.000331 4 O -0.000138 5 H 0.000243 6 N -0.000161 7 N -0.000048 8 N -0.040899 9 N -0.000003 10 N 0.000000 11 C 0.000152 12 C 0.001327 13 C 0.380511 14 C -0.039521 15 C 0.005421 16 C -0.000078 17 C 0.000000 18 C 0.000000 19 C 0.000002 20 C 0.000107 21 C -0.003979 22 C -0.000042 23 C 0.000000 24 C -0.000000 25 C -0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C -0.000000 30 C -0.000000 31 C -0.000000 32 H -0.000001 33 H -0.000008 34 H -0.000008 35 H -0.000000 36 H 0.000619 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.020446 43 H 0.537666 Mulliken charges: 1 1 S 0.299080 2 F -0.293771 3 F -0.282723 4 O -0.565181 5 H 0.352226 6 N -0.496351 7 N -0.325261 8 N -0.244938 9 N -0.487164 10 N -0.500975 11 C 0.226120 12 C 0.283369 13 C -0.073128 14 C 0.315559 15 C -0.109041 16 C -0.118952 17 C 0.319611 18 C -0.141907 19 C -0.160589 20 C 0.326802 21 C -0.143358 22 C 0.109137 23 C -0.349548 24 C 0.256827 25 C 0.092513 26 C -0.137890 27 C -0.095182 28 C 0.077976 29 C -0.088994 30 C -0.128734 31 C 0.233263 32 H 0.149853 33 H 0.173758 34 H 0.150113 35 H 0.141775 36 H 0.182710 37 H 0.173542 38 H 0.124864 39 H 0.138714 40 H 0.137385 41 H 0.130965 42 H 0.168645 43 H 0.178879 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.299080 2 F -0.293771 3 F -0.282723 4 O -0.212956 6 N -0.496351 7 N -0.325261 8 N -0.244938 9 N -0.487164 10 N -0.500975 11 C 0.375973 12 C 0.457127 13 C 0.274396 14 C 0.315559 15 C -0.109041 16 C 0.031161 17 C 0.319611 18 C -0.000131 19 C -0.160589 20 C 0.326802 21 C 0.039352 22 C 0.109137 23 C -0.176005 24 C 0.256827 25 C 0.092513 26 C -0.013026 27 C 0.043532 28 C 0.077976 29 C 0.048391 30 C 0.002231 31 C 0.233263 Electronic spatial extent (au): = 100052.3358 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6692 Y= -5.2915 Z= -2.7805 Tot= 7.0139 Quadrupole moment (field-independent basis, Debye-Ang): XX= -155.0165 YY= -254.7462 ZZ= -296.9714 XY= 28.8537 XZ= 35.8151 YZ= -73.1261 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 80.5615 YY= -19.1681 ZZ= -61.3934 XY= 28.8537 XZ= 35.8151 YZ= -73.1261 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -945.2896 YYY= -4922.0520 ZZZ= -6320.1542 XYY= -141.3758 XXY= -1154.6390 XXZ= -1057.1641 XZZ= -86.9915 YZZ= -2976.6610 YYZ= -2156.6432 XYZ= 330.2816 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7442.5234 YYYY= -72870.5299 ZZZZ= -117776.4182 XXXY= -6698.9748 XXXZ= -3785.5772 YYYX= -6316.4190 YYYZ= -38250.2968 ZZZX= -1808.3227 ZZZY= -59038.1244 XXYY= -10322.5282 XXZZ= -12015.5321 YYZZ= -39725.9857 XXYZ= -7970.7815 YYXZ= 1323.1590 ZZXY= 245.6764 N-N= 2.859414937141D+03 E-N=-9.824600067122D+03 KE= 1.741370435904D+03 DO YOU KNOW THAT THE LETTERS IN "EPISCOPAL", WHEN REARRANGED, SPELL "PEPSI COLA"? Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Mon Mar 27 09:02:13 2023. Job cpu time: 1 days 18 hours 32 minutes 48.2 seconds. Elapsed time: 0 days 10 hours 39 minutes 0.3 seconds. File lengths (MBytes): RWF= 268 Int= 0 D2E= 0 Chk= 24 Scr= 1