Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_CAM_opt_n-octanol.com Output=isavuconazole_2113413_CAM_opt_n-octanol.log Initial command: /opt/g16/l1.exe "/tmp/Gau-978.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= 980. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 27-Mar-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # cam-b3lyp/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solvent=n-octanol) ---------------------------------------------------------------------- 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=25,74=-40,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=25/2; 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=25,74=-40,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=25/2; 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-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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 = 0.00951 SCF Done: E(RCAM-B3LYP) = -1754.11727720 A.U. after 15 cycles NFock= 15 Conv=0.84D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.00036 -24.79888 -24.78806 -19.24996 -14.51387 Alpha occ. eigenvalues -- -14.45293 -14.42014 -14.41532 -14.41163 -10.37048 Alpha occ. eigenvalues -- -10.36892 -10.35836 -10.34830 -10.34237 -10.33048 Alpha occ. eigenvalues -- -10.32410 -10.32143 -10.31561 -10.31246 -10.31113 Alpha occ. eigenvalues -- -10.31050 -10.30115 -10.30109 -10.29586 -10.28914 Alpha occ. eigenvalues -- -10.28820 -10.28670 -10.28119 -10.27664 -10.25488 Alpha occ. eigenvalues -- -8.06186 -6.02684 -6.02283 -6.01992 -1.31411 Alpha occ. eigenvalues -- -1.30863 -1.18605 -1.14805 -1.06764 -1.00579 Alpha occ. eigenvalues -- -1.00009 -0.99143 -0.96502 -0.94419 -0.93194 Alpha occ. eigenvalues -- -0.89440 -0.88917 -0.84819 -0.84476 -0.83836 Alpha occ. eigenvalues -- -0.83123 -0.80018 -0.74061 -0.72573 -0.71922 Alpha occ. eigenvalues -- -0.70292 -0.69983 -0.69492 -0.68546 -0.65635 Alpha occ. eigenvalues -- -0.64213 -0.63523 -0.63202 -0.62341 -0.61008 Alpha occ. eigenvalues -- -0.60695 -0.59105 -0.58342 -0.56623 -0.56215 Alpha occ. eigenvalues -- -0.55565 -0.54546 -0.54052 -0.53622 -0.53205 Alpha occ. eigenvalues -- -0.52256 -0.51665 -0.51036 -0.50678 -0.50552 Alpha occ. eigenvalues -- -0.50288 -0.49109 -0.48420 -0.47742 -0.47398 Alpha occ. eigenvalues -- -0.46897 -0.45616 -0.44751 -0.44486 -0.44156 Alpha occ. eigenvalues -- -0.43603 -0.43249 -0.42378 -0.42083 -0.40298 Alpha occ. eigenvalues -- -0.39588 -0.38868 -0.36669 -0.36179 -0.35761 Alpha occ. eigenvalues -- -0.35302 -0.34502 -0.34112 -0.33379 -0.32667 Alpha occ. eigenvalues -- -0.30831 -0.28739 -0.27202 Alpha virt. eigenvalues -- -0.05355 -0.02046 0.01463 0.03391 0.04357 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 -0.000285 0.000002 -0.000000 0.000000 -0.000000 -0.000015 22 C 0.011023 -0.000067 0.000002 0.000000 -0.000019 -0.000071 23 C -0.070060 -0.022454 0.000082 0.000005 -0.000257 0.013100 24 C 0.324326 -0.047397 0.006506 0.000672 0.006593 -0.038017 25 C 4.815176 0.541539 -0.022011 -0.023928 -0.025350 0.486157 26 C 0.541539 4.953564 0.507628 -0.036426 -0.049735 -0.070150 27 C -0.022011 0.507628 4.833836 0.539117 -0.027562 -0.049069 28 C -0.023928 -0.036426 0.539117 4.896546 0.536138 -0.033493 29 C -0.025350 -0.049735 -0.027562 0.536138 4.861896 0.482149 30 C 0.486157 -0.070150 -0.049069 -0.033493 0.482149 4.993289 31 C 0.001109 0.005063 -0.040617 0.218163 -0.040740 0.004640 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 -0.006825 0.002683 0.000118 -0.000000 0.000003 -0.000258 38 H -0.034278 0.370993 -0.033828 0.003511 0.000558 0.005056 39 H 0.002723 -0.028526 0.377251 -0.040797 0.004176 0.000628 40 H 0.003003 0.000582 0.004244 -0.041825 0.377903 -0.028808 41 H -0.040741 0.004961 0.000482 0.003705 -0.036143 0.374527 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 0.001982 -0.000001 0.003979 2 F -0.000000 -0.000000 -0.000000 -0.001218 0.000351 0.000000 3 F 0.000000 0.000000 0.002383 -0.000010 -0.000010 0.000630 4 O 0.000000 0.000006 0.000001 0.006838 0.000000 0.001492 5 H -0.000000 -0.000046 -0.000018 0.000391 -0.000000 -0.000116 6 N 0.000000 -0.040126 -0.029569 0.000000 0.000000 0.000000 7 N 0.000000 -0.047208 0.003140 -0.000021 -0.000000 0.000006 8 N 0.000000 0.004962 -0.041803 0.000010 0.000000 0.000116 9 N -0.000000 -0.000000 -0.000000 0.000071 -0.000001 -0.000475 10 N 0.946569 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000000 0.403042 0.004953 -0.000001 -0.000000 0.000000 12 C 0.000000 0.005552 0.392671 -0.000000 -0.000000 -0.000002 13 C 0.000000 -0.000125 0.000780 0.000210 0.000000 -0.004510 14 C -0.000000 0.000001 -0.000008 -0.003488 -0.000007 -0.026963 15 C 0.000000 0.000000 0.000083 -0.038314 0.000156 -0.021040 16 C 0.000000 0.000000 -0.000001 0.368971 0.003262 0.002412 17 C 0.000000 -0.000000 -0.000000 -0.026158 -0.043778 0.000106 18 C -0.000000 -0.000000 0.000000 0.005204 0.364046 0.000044 19 C -0.000000 0.000000 -0.000001 0.000621 -0.025271 0.000035 20 C 0.000000 0.000000 -0.000020 0.003630 0.003393 -0.008264 21 C -0.000000 0.000000 0.000004 -0.001268 0.000108 0.383479 22 C 0.000000 0.000000 0.000000 0.001300 -0.000006 -0.019404 23 C -0.000000 -0.000000 -0.000000 -0.000080 0.000000 0.000004 24 C -0.000003 0.000000 0.000000 -0.000005 0.000000 0.000470 25 C 0.001109 -0.000000 -0.000000 0.000000 -0.000000 -0.000022 26 C 0.005063 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 27 C -0.040617 0.000000 0.000000 0.000000 0.000000 -0.000000 28 C 0.218163 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.040740 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004640 0.000000 0.000000 0.000000 -0.000000 -0.000010 31 C 4.688683 0.000000 0.000000 0.000000 -0.000000 0.000000 32 H 0.000000 0.526621 -0.000117 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000117 0.495723 0.000000 -0.000000 -0.000001 34 H 0.000000 -0.000000 0.000000 0.533108 -0.000098 -0.000130 35 H -0.000000 -0.000000 -0.000000 -0.000098 0.553269 -0.000002 36 H 0.000000 0.000000 -0.000001 -0.000130 -0.000002 0.508533 37 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001 38 H -0.000222 -0.000000 -0.000000 0.000000 -0.000000 0.000000 39 H -0.006040 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006222 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 0.001525 -0.000013 0.000000 0.001682 43 H -0.000000 -0.000001 -0.000019 -0.000009 -0.000000 0.000666 37 38 39 40 41 42 1 S -0.028050 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 0.010344 4 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.002880 5 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000065 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 0.003652 8 N -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.033238 9 N 0.004646 0.000006 0.000001 -0.000004 0.019053 -0.000003 10 N 0.000000 -0.000001 0.000543 0.000524 -0.000001 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000234 12 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.002710 13 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.376454 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000001 -0.024521 15 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.001830 16 C -0.000001 0.000000 -0.000000 0.000000 0.000000 -0.000209 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 0.000128 20 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000369 21 C -0.000070 0.000000 0.000000 -0.000000 -0.000048 0.000320 22 C 0.001847 -0.000001 -0.000000 0.000000 -0.000343 0.000229 23 C 0.357755 0.004785 0.000005 0.000001 0.000651 -0.000000 24 C -0.003330 -0.012012 -0.000178 -0.000178 -0.012422 0.000000 25 C -0.006825 -0.034278 0.002723 0.003003 -0.040741 0.000000 26 C 0.002683 0.370993 -0.028526 0.000582 0.004961 -0.000000 27 C 0.000118 -0.033828 0.377251 0.004244 0.000482 -0.000000 28 C -0.000000 0.003511 -0.040797 -0.041825 0.003705 0.000000 29 C 0.000003 0.000558 0.004176 0.377903 -0.036143 -0.000000 30 C -0.000258 0.005056 0.000628 -0.028808 0.374527 -0.000000 31 C 0.000000 -0.000222 -0.006040 -0.006222 -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 0.001525 34 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000013 35 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000097 0.001682 37 H 0.500315 0.001883 -0.000001 0.000000 -0.000011 0.000000 38 H 0.001883 0.576620 -0.004790 0.000015 -0.000139 0.000000 39 H -0.000001 -0.004790 0.558481 -0.000142 0.000014 0.000000 40 H 0.000000 0.000015 -0.000142 0.560306 -0.004753 -0.000000 41 H -0.000011 -0.000139 0.000014 -0.004753 0.560309 0.000000 42 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.522028 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.020740 43 1 S 0.000072 2 F -0.000000 3 F 0.000324 4 O -0.000029 5 H 0.000211 6 N -0.000165 7 N -0.000091 8 N -0.041398 9 N -0.000004 10 N 0.000000 11 C 0.000167 12 C 0.001449 13 C 0.380505 14 C -0.039835 15 C 0.005551 16 C -0.000082 17 C 0.000000 18 C 0.000000 19 C 0.000002 20 C 0.000101 21 C -0.004141 22 C -0.000041 23 C 0.000000 24 C -0.000000 25 C -0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C -0.000000 30 C -0.000000 31 C -0.000000 32 H -0.000001 33 H -0.000019 34 H -0.000009 35 H -0.000000 36 H 0.000666 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.020740 43 H 0.542385 Mulliken charges: 1 1 S 0.296272 2 F -0.289430 3 F -0.283105 4 O -0.568418 5 H 0.351672 6 N -0.489279 7 N -0.324805 8 N -0.247390 9 N -0.487440 10 N -0.491807 11 C 0.225251 12 C 0.284167 13 C -0.073285 14 C 0.312677 15 C -0.103625 16 C -0.121667 17 C 0.317663 18 C -0.139700 19 C -0.136403 20 C 0.323791 21 C -0.146699 22 C 0.111626 23 C -0.351212 24 C 0.258631 25 C 0.092337 26 C -0.137744 27 C -0.096115 28 C 0.080675 29 C -0.090463 30 C -0.127599 31 C 0.229816 32 H 0.147433 33 H 0.170293 34 H 0.148477 35 H 0.144588 36 H 0.177185 37 H 0.169299 38 H 0.121836 39 H 0.136654 40 H 0.135354 41 H 0.130863 42 H 0.164506 43 H 0.175120 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.296272 2 F -0.289430 3 F -0.283105 4 O -0.216746 6 N -0.489279 7 N -0.324805 8 N -0.247390 9 N -0.487440 10 N -0.491807 11 C 0.372684 12 C 0.454460 13 C 0.266341 14 C 0.312677 15 C -0.103625 16 C 0.026810 17 C 0.317663 18 C 0.004888 19 C -0.136403 20 C 0.323791 21 C 0.030486 22 C 0.111626 23 C -0.181913 24 C 0.258631 25 C 0.092337 26 C -0.015908 27 C 0.040539 28 C 0.080675 29 C 0.044892 30 C 0.003263 31 C 0.229816 Electronic spatial extent (au): = 100033.0833 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.1438 Y= -4.4714 Z= -3.0087 Tot= 6.2393 Quadrupole moment (field-independent basis, Debye-Ang): XX= -157.9566 YY= -240.5051 ZZ= -298.7895 XY= 25.9631 XZ= 31.3173 YZ= -70.0336 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 74.4605 YY= -8.0881 ZZ= -66.3724 XY= 25.9631 XZ= 31.3173 YZ= -70.0336 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -964.5531 YYY= -4730.9628 ZZZ= -6322.1010 XYY= -152.4456 XXY= -1173.3395 XXZ= -1071.3384 XZZ= -130.1623 YZZ= -2952.4836 YYZ= -2088.3926 XYZ= 297.3135 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7591.5989 YYYY= -70532.7133 ZZZZ= -117598.6427 XXXY= -6836.3702 XXXZ= -3876.9795 YYYX= -6286.9681 YYYZ= -37277.5244 ZZZX= -2334.8747 ZZZY= -58679.9681 XXYY= -10430.6943 XXZZ= -12077.7386 YYZZ= -39198.8148 XXYZ= -8057.1804 YYXZ= 1074.5393 ZZXY= -129.7023 N-N= 2.857399455979D+03 E-N=-9.820763506112D+03 KE= 1.741404233613D+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 -0.000396837 0.000847929 0.001133387 2 9 -0.002128590 -0.000881757 -0.000720592 3 9 -0.001969770 0.000524781 0.000640231 4 8 -0.000076435 -0.000471277 -0.002962983 5 1 -0.000838426 0.000820448 0.002434574 6 7 -0.000323762 -0.000689538 -0.001549403 7 7 0.000782981 0.001092212 -0.001010483 8 7 -0.000014279 0.000516568 -0.002452333 9 7 0.000033768 0.001055502 0.000085574 10 7 -0.003601754 0.005696241 0.013301744 11 6 -0.001363497 -0.003273209 -0.001002306 12 6 0.000160812 0.002053468 0.004892081 13 6 0.000893326 0.001079140 0.001322579 14 6 0.001813843 -0.001105877 0.001249087 15 6 -0.001572427 0.000847588 -0.001381914 16 6 0.000586735 0.000367215 0.000241599 17 6 0.002386355 0.001688050 0.001029161 18 6 -0.001850011 -0.002165066 0.000791098 19 6 0.000860673 0.003978353 -0.000601303 20 6 0.001716082 -0.003728678 -0.000241787 21 6 0.001243955 0.000054106 -0.000081888 22 6 0.000462934 0.000040260 -0.001798227 23 6 -0.000605013 -0.000849123 0.000942164 24 6 -0.000133338 -0.000892553 -0.000364276 25 6 -0.000072685 0.000096089 0.000136693 26 6 -0.000467810 -0.001354186 0.000097396 27 6 -0.000670845 -0.000778077 0.000973201 28 6 0.000274092 -0.000417249 -0.001007528 29 6 0.000460905 0.001814433 0.000376291 30 6 0.000070907 0.000378211 0.000048203 31 6 0.003755522 -0.005822392 -0.013793023 32 1 -0.000063906 -0.000104730 0.000187113 33 1 0.000284852 -0.000427455 0.000390998 34 1 0.000145106 0.000084459 0.000138003 35 1 0.000024138 0.000012276 -0.000610501 36 1 0.000125509 -0.000468073 -0.000509618 37 1 0.000198924 -0.000011483 -0.000312983 38 1 0.000012431 0.000537286 0.000356045 39 1 0.000159522 -0.000219246 -0.000570366 40 1 0.000135108 -0.000222351 -0.000463832 41 1 -0.000149589 0.000245028 0.000642020 42 1 0.000140678 -0.000754324 0.000229554 43 1 -0.000430185 0.000807002 -0.000203450 ------------------------------------------------------------------- Cartesian Forces: Max 0.013793023 RMS 0.002216487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014911696 RMS 0.001185797 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=-5.91822763D-04 EMin= 5.47411969D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01535938 RMS(Int)= 0.00010504 Iteration 2 RMS(Cart)= 0.00015790 RMS(Int)= 0.00000984 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29660 -0.00001 0.00000 -0.00010 -0.00010 3.29650 R2 3.24376 -0.00060 0.00000 -0.00199 -0.00199 3.24177 R3 2.53348 0.00241 0.00000 0.00422 0.00422 2.53771 R4 2.56236 -0.00190 0.00000 -0.00353 -0.00353 2.55883 R5 1.85964 -0.00270 0.00000 -0.00533 -0.00533 1.85431 R6 2.61040 -0.00002 0.00000 -0.00004 -0.00004 2.61036 R7 2.55500 0.00153 0.00000 0.00319 0.00319 2.55819 R8 2.48956 0.00358 0.00000 0.00595 0.00595 2.49552 R9 2.56177 0.00075 0.00000 0.00096 0.00096 2.56272 R10 2.49362 -0.00076 0.00000 -0.00124 -0.00124 2.49238 R11 2.53736 -0.00247 0.00000 -0.00456 -0.00456 2.53280 R12 2.74467 0.00060 0.00000 0.00159 0.00159 2.74626 R13 2.45291 0.00098 0.00000 0.00153 0.00153 2.45444 R14 2.60134 0.00154 0.00000 0.00322 0.00322 2.60456 R15 2.17597 0.01491 0.00000 0.01116 0.01116 2.18713 R16 2.04236 -0.00004 0.00000 -0.00012 -0.00012 2.04224 R17 2.04124 -0.00021 0.00000 -0.00058 -0.00058 2.04066 R18 2.86581 -0.00014 0.00000 -0.00045 -0.00045 2.86536 R19 2.05271 -0.00061 0.00000 -0.00172 -0.00172 2.05099 R20 2.06736 -0.00088 0.00000 -0.00257 -0.00257 2.06480 R21 2.93791 0.00145 0.00000 0.00566 0.00565 2.94356 R22 2.78352 -0.00079 0.00000 -0.00330 -0.00331 2.78021 R23 2.80795 -0.00095 0.00000 -0.00317 -0.00318 2.80478 R24 2.78903 -0.00062 0.00000 -0.00183 -0.00183 2.78720 R25 2.97505 0.00015 0.00000 0.00160 0.00162 2.97667 R26 2.53900 -0.00012 0.00000 -0.00040 -0.00040 2.53860 R27 2.04403 -0.00010 0.00000 -0.00027 -0.00027 2.04376 R28 2.74634 -0.00089 0.00000 -0.00232 -0.00232 2.74402 R29 2.53312 0.00188 0.00000 0.00354 0.00354 2.53666 R30 2.05682 -0.00018 0.00000 -0.00052 -0.00052 2.05630 R31 2.50450 0.00223 0.00000 0.00387 0.00387 2.50837 R32 2.79162 0.00004 0.00000 0.00012 0.00012 2.79173 R33 2.05114 -0.00047 0.00000 -0.00134 -0.00134 2.04980 R34 2.57961 -0.00020 0.00000 -0.00041 -0.00041 2.57920 R35 2.04084 -0.00023 0.00000 -0.00064 -0.00064 2.04020 R36 2.78597 0.00009 0.00000 0.00027 0.00027 2.78623 R37 2.64283 0.00071 0.00000 0.00155 0.00155 2.64438 R38 2.64176 0.00092 0.00000 0.00198 0.00198 2.64374 R39 2.61467 -0.00054 0.00000 -0.00112 -0.00112 2.61355 R40 2.04975 -0.00059 0.00000 -0.00165 -0.00165 2.04810 R41 2.64148 0.00069 0.00000 0.00151 0.00151 2.64299 R42 2.04907 -0.00034 0.00000 -0.00095 -0.00095 2.04812 R43 2.63994 0.00043 0.00000 0.00093 0.00093 2.64086 R44 2.71081 -0.00052 0.00000 -0.00130 -0.00130 2.70952 R45 2.61644 -0.00061 0.00000 -0.00127 -0.00127 2.61516 R46 2.04927 -0.00028 0.00000 -0.00079 -0.00079 2.04848 R47 2.04662 -0.00037 0.00000 -0.00104 -0.00104 2.04558 A1 1.55008 0.00133 0.00000 0.00474 0.00473 1.55481 A2 1.87201 -0.00011 0.00000 -0.00067 -0.00067 1.87134 A3 1.79485 0.00083 0.00000 0.00569 0.00569 1.80053 A4 1.79321 0.00156 0.00000 0.00515 0.00515 1.79836 A5 1.90474 0.00071 0.00000 0.00182 0.00182 1.90656 A6 2.09243 0.00009 0.00000 0.00089 0.00089 2.09332 A7 2.28587 -0.00080 0.00000 -0.00268 -0.00268 2.28319 A8 1.95623 -0.00027 0.00000 -0.00028 -0.00029 1.95595 A9 2.00251 -0.00196 0.00000 -0.00789 -0.00789 1.99462 A10 2.15567 0.00120 0.00000 0.00534 0.00534 2.16101 A11 2.12501 0.00075 0.00000 0.00255 0.00255 2.12756 A12 1.92942 -0.00114 0.00000 -0.00474 -0.00475 1.92467 A13 2.20869 0.00097 0.00000 0.00487 0.00487 2.21356 A14 2.14501 0.00018 0.00000 -0.00008 -0.00008 2.14493 A15 1.93584 -0.00127 0.00000 -0.00531 -0.00532 1.93052 A16 1.88597 0.00054 0.00000 0.00494 0.00494 1.89091 A17 1.89857 0.00042 0.00000 0.00054 0.00053 1.89910 A18 1.95796 0.00058 0.00000 0.00472 0.00473 1.96270 A19 1.87596 0.00012 0.00000 -0.00197 -0.00197 1.87399 A20 1.90879 -0.00040 0.00000 -0.00311 -0.00310 1.90569 A21 1.96701 0.00028 0.00000 0.00144 0.00142 1.96843 A22 2.01592 -0.00129 0.00000 -0.01028 -0.01027 2.00565 A23 1.99970 -0.00014 0.00000 0.00428 0.00429 2.00399 A24 2.13084 0.00103 0.00000 0.00572 0.00572 2.13656 A25 2.10702 -0.00002 0.00000 -0.00187 -0.00187 2.10514 A26 2.04038 -0.00018 0.00000 -0.00192 -0.00194 2.03845 A27 2.14737 0.00074 0.00000 0.00786 0.00785 2.15522 A28 1.93885 -0.00035 0.00000 -0.00145 -0.00146 1.93739 A29 2.08548 -0.00001 0.00000 -0.00355 -0.00356 2.08191 A30 2.10068 0.00040 0.00000 0.00156 0.00156 2.10225 A31 2.10407 0.00060 0.00000 0.00114 0.00115 2.10521 A32 2.08038 -0.00047 0.00000 -0.00164 -0.00164 2.07874 A33 2.09866 -0.00013 0.00000 0.00050 0.00050 2.09917 A34 2.11241 -0.00026 0.00000 -0.00044 -0.00045 2.11196 A35 2.07412 -0.00016 0.00000 -0.00002 -0.00003 2.07409 A36 2.08031 0.00043 0.00000 0.00112 0.00113 2.08144 A37 2.01144 0.00011 0.00000 0.00135 0.00133 2.01277 A38 2.06945 -0.00004 0.00000 0.00070 0.00066 2.07011 A39 2.18061 -0.00001 0.00000 0.00112 0.00107 2.18169 A40 2.16712 -0.00168 0.00000 -0.00590 -0.00588 2.16124 A41 2.05992 0.00077 0.00000 0.00375 0.00371 2.06363 A42 2.13004 -0.00166 0.00000 -0.00589 -0.00594 2.12410 A43 2.08042 0.00094 0.00000 0.00431 0.00429 2.08471 A44 2.18773 -0.00071 0.00000 -0.00014 -0.00012 2.18761 A45 2.03218 0.00015 0.00000 -0.00397 -0.00398 2.02820 A46 2.15947 -0.00141 0.00000 -0.00592 -0.00592 2.15355 A47 1.93429 0.00068 0.00000 0.00296 0.00298 1.93727 A48 1.93249 0.00054 0.00000 0.00343 0.00343 1.93591 A49 1.99077 -0.00092 0.00000 -0.00342 -0.00343 1.98734 A50 2.19675 -0.00000 0.00000 -0.00011 -0.00011 2.19665 A51 2.09545 0.00093 0.00000 0.00358 0.00358 2.09903 A52 1.93653 -0.00078 0.00000 -0.00377 -0.00378 1.93276 A53 2.10270 0.00010 0.00000 0.00007 0.00007 2.10277 A54 2.24394 0.00068 0.00000 0.00371 0.00371 2.24765 A55 1.99105 0.00065 0.00000 0.00286 0.00285 1.99390 A56 2.07586 0.00046 0.00000 0.00171 0.00171 2.07757 A57 2.21627 -0.00111 0.00000 -0.00456 -0.00456 2.21172 A58 2.12376 -0.00089 0.00000 -0.00363 -0.00363 2.12013 A59 2.08711 0.00040 0.00000 0.00153 0.00153 2.08864 A60 2.07232 0.00049 0.00000 0.00210 0.00210 2.07441 A61 2.11004 -0.00034 0.00000 -0.00134 -0.00134 2.10869 A62 2.09871 0.00044 0.00000 0.00239 0.00239 2.10110 A63 2.07444 -0.00011 0.00000 -0.00105 -0.00105 2.07339 A64 2.09282 -0.00054 0.00000 -0.00225 -0.00225 2.09057 A65 2.10135 -0.00028 0.00000 -0.00228 -0.00228 2.09908 A66 2.08901 0.00081 0.00000 0.00452 0.00452 2.09354 A67 2.08855 0.00121 0.00000 0.00497 0.00498 2.09352 A68 2.09586 -0.00047 0.00000 -0.00196 -0.00197 2.09389 A69 2.09878 -0.00074 0.00000 -0.00301 -0.00301 2.09577 A70 2.09457 -0.00087 0.00000 -0.00382 -0.00382 2.09075 A71 2.08818 0.00090 0.00000 0.00479 0.00479 2.09297 A72 2.10043 -0.00003 0.00000 -0.00097 -0.00097 2.09946 A73 2.10808 0.00004 0.00000 0.00033 0.00033 2.10841 A74 2.07216 0.00059 0.00000 0.00363 0.00363 2.07579 A75 2.10294 -0.00063 0.00000 -0.00396 -0.00396 2.09898 A76 3.14071 0.00004 0.00000 0.00220 0.00220 3.14291 A77 3.14207 -0.00001 0.00000 -0.00075 -0.00075 3.14132 D1 0.01317 -0.00014 0.00000 -0.00715 -0.00715 0.00602 D2 3.13232 -0.00008 0.00000 -0.00431 -0.00432 3.12800 D3 -0.01219 0.00011 0.00000 0.00602 0.00602 -0.00617 D4 3.13437 0.00006 0.00000 0.00358 0.00359 3.13796 D5 -0.79884 -0.00016 0.00000 -0.00154 -0.00154 -0.80038 D6 1.76476 0.00026 0.00000 -0.00410 -0.00407 1.76069 D7 2.98584 -0.00033 0.00000 -0.00584 -0.00587 2.97996 D8 -0.00885 0.00002 0.00000 0.00001 0.00002 -0.00883 D9 3.13327 0.00005 0.00000 0.00214 0.00214 3.13541 D10 0.00998 -0.00009 0.00000 -0.00386 -0.00386 0.00612 D11 -3.11978 -0.00023 0.00000 -0.00903 -0.00905 -3.12883 D12 0.00248 -0.00013 0.00000 -0.00587 -0.00590 -0.00342 D13 3.12806 -0.00011 0.00000 -0.00433 -0.00435 3.12371 D14 0.00405 0.00007 0.00000 0.00366 0.00365 0.00770 D15 -3.13805 0.00004 0.00000 0.00157 0.00158 -3.13648 D16 -0.00826 0.00015 0.00000 0.00643 0.00641 -0.00185 D17 3.12201 0.00029 0.00000 0.01142 0.01141 3.13342 D18 -3.13148 0.00012 0.00000 0.00460 0.00459 -3.12689 D19 -0.00120 0.00026 0.00000 0.00959 0.00958 0.00838 D20 -0.90290 0.00034 0.00000 0.01760 0.01760 -0.88530 D21 -3.05575 0.00006 0.00000 0.01179 0.01180 -3.04396 D22 1.15683 0.00000 0.00000 0.01241 0.01241 1.16924 D23 2.21866 0.00039 0.00000 0.01959 0.01959 2.23825 D24 0.06581 0.00011 0.00000 0.01378 0.01379 0.07960 D25 -2.00479 0.00004 0.00000 0.01440 0.01440 -1.99040 D26 -0.01030 0.00013 0.00000 0.00622 0.00621 -0.00410 D27 -3.13088 0.00009 0.00000 0.00360 0.00359 -3.12729 D28 0.00055 -0.00004 0.00000 -0.00139 -0.00139 -0.00084 D29 -3.13920 -0.00004 0.00000 -0.00228 -0.00228 -3.14149 D30 1.14356 -0.00031 0.00000 -0.00796 -0.00795 1.13561 D31 -1.37682 0.00014 0.00000 0.00094 0.00094 -1.37588 D32 -2.68525 -0.00017 0.00000 -0.00072 -0.00071 -2.68596 D33 -3.02876 -0.00010 0.00000 -0.00211 -0.00211 -3.03086 D34 0.73405 0.00034 0.00000 0.00679 0.00678 0.74083 D35 -0.57438 0.00004 0.00000 0.00513 0.00514 -0.56925 D36 -0.92986 -0.00016 0.00000 -0.00439 -0.00440 -0.93426 D37 2.83294 0.00028 0.00000 0.00450 0.00449 2.83743 D38 1.52451 -0.00002 0.00000 0.00284 0.00285 1.52736 D39 -0.05522 0.00042 0.00000 0.01338 0.01338 -0.04184 D40 -2.57233 0.00019 0.00000 0.00605 0.00604 -2.56630 D41 2.44923 0.00050 0.00000 0.00826 0.00826 2.45749 D42 -0.06788 0.00027 0.00000 0.00093 0.00092 -0.06696 D43 0.09698 0.00030 0.00000 0.00770 0.00770 0.10468 D44 2.65980 0.00046 0.00000 0.00728 0.00729 2.66709 D45 -2.34551 0.00000 0.00000 0.00142 0.00142 -2.34409 D46 0.21731 0.00016 0.00000 0.00100 0.00101 0.21832 D47 -2.88317 -0.00050 0.00000 -0.00656 -0.00655 -2.88972 D48 0.27179 -0.00051 0.00000 -0.00711 -0.00710 0.26469 D49 -0.29469 0.00008 0.00000 0.00322 0.00320 -0.29149 D50 2.86028 0.00007 0.00000 0.00267 0.00266 2.86293 D51 2.27417 0.00027 0.00000 -0.00175 -0.00174 2.27242 D52 -0.85405 0.00026 0.00000 -0.00230 -0.00229 -0.85634 D53 0.09797 0.00005 0.00000 -0.00655 -0.00656 0.09142 D54 3.07180 0.00024 0.00000 0.00691 0.00693 3.07873 D55 -2.45067 -0.00019 0.00000 -0.01312 -0.01314 -2.46381 D56 0.52316 -0.00001 0.00000 0.00034 0.00035 0.52351 D57 1.26934 -0.00023 0.00000 -0.00618 -0.00620 1.26314 D58 -2.04002 -0.00004 0.00000 0.00727 0.00729 -2.03273 D59 -0.19198 -0.00034 0.00000 -0.00433 -0.00433 -0.19630 D60 -2.55111 -0.00044 0.00000 -0.00696 -0.00696 -2.55807 D61 2.32350 -0.00039 0.00000 -0.01096 -0.01096 2.31254 D62 -0.03563 -0.00050 0.00000 -0.01359 -0.01359 -0.04922 D63 3.13934 -0.00022 0.00000 -0.00655 -0.00655 3.13279 D64 -0.19774 -0.00014 0.00000 -0.00268 -0.00268 -0.20041 D65 -0.01577 -0.00021 0.00000 -0.00601 -0.00601 -0.02178 D66 2.93034 -0.00014 0.00000 -0.00214 -0.00214 2.92820 D67 -2.82721 0.00008 0.00000 0.00349 0.00349 -2.82371 D68 0.52547 -0.00024 0.00000 -0.01187 -0.01188 0.51359 D69 0.50555 0.00002 0.00000 -0.00025 -0.00025 0.50530 D70 -2.42496 -0.00030 0.00000 -0.01561 -0.01562 -2.44058 D71 -0.28080 0.00015 0.00000 0.00371 0.00369 -0.27711 D72 2.63440 0.00049 0.00000 0.02013 0.02013 2.65453 D73 2.72176 0.00031 0.00000 0.01128 0.01124 2.73299 D74 -0.24506 -0.00013 0.00000 -0.00376 -0.00374 -0.24880 D75 -0.13723 0.00012 0.00000 0.00064 0.00064 -0.13659 D76 2.98069 0.00015 0.00000 0.00355 0.00355 2.98425 D77 1.19572 -0.00012 0.00000 0.00059 0.00058 1.19630 D78 -1.96954 -0.00008 0.00000 0.00350 0.00350 -1.96605 D79 -2.72765 0.00004 0.00000 0.00304 0.00305 -2.72461 D80 0.39027 0.00008 0.00000 0.00596 0.00596 0.39623 D81 0.00939 -0.00007 0.00000 -0.00404 -0.00403 0.00536 D82 -3.13421 -0.00006 0.00000 -0.00305 -0.00305 -3.13727 D83 -3.13768 -0.00002 0.00000 -0.00136 -0.00136 -3.13904 D84 0.00190 -0.00002 0.00000 -0.00038 -0.00038 0.00152 D85 -3.09607 -0.00003 0.00000 -0.00225 -0.00225 -3.09832 D86 0.04569 -0.00003 0.00000 -0.00233 -0.00233 0.04336 D87 0.04762 -0.00004 0.00000 -0.00328 -0.00327 0.04435 D88 -3.09380 -0.00004 0.00000 -0.00336 -0.00335 -3.09716 D89 -3.13964 0.00001 0.00000 0.00041 0.00041 -3.13923 D90 0.00532 -0.00001 0.00000 -0.00029 -0.00029 0.00503 D91 0.00178 0.00001 0.00000 0.00049 0.00049 0.00227 D92 -3.13644 -0.00000 0.00000 -0.00021 -0.00021 -3.13665 D93 3.14007 0.00000 0.00000 0.00002 0.00002 3.14009 D94 -0.00081 -0.00002 0.00000 -0.00077 -0.00077 -0.00158 D95 -0.00136 -0.00000 0.00000 -0.00006 -0.00006 -0.00142 D96 3.14094 -0.00002 0.00000 -0.00085 -0.00085 3.14010 D97 -0.00109 -0.00001 0.00000 -0.00041 -0.00041 -0.00150 D98 -3.14108 -0.00001 0.00000 -0.00045 -0.00045 -3.14153 D99 3.13719 0.00001 0.00000 0.00028 0.00028 3.13746 D100 -0.00280 0.00001 0.00000 0.00024 0.00024 -0.00256 D101 -0.00006 -0.00000 0.00000 -0.00009 -0.00009 -0.00015 D102 -3.14062 -0.00000 0.00000 -0.00014 -0.00014 -3.14076 D103 3.13994 -0.00000 0.00000 -0.00006 -0.00006 3.13988 D104 -0.00062 -0.00000 0.00000 -0.00011 -0.00011 -0.00072 D105 0.00048 0.00001 0.00000 0.00051 0.00051 0.00099 D106 3.14145 0.00001 0.00000 0.00050 0.00050 -3.14124 D107 3.14103 0.00001 0.00000 0.00056 0.00056 -3.14159 D108 -0.00118 0.00001 0.00000 0.00055 0.00055 -0.00063 D109 0.00025 -0.00001 0.00000 -0.00044 -0.00044 -0.00019 D110 3.14112 0.00001 0.00000 0.00037 0.00037 3.14148 D111 -3.14072 -0.00001 0.00000 -0.00043 -0.00043 -3.14115 D112 0.00015 0.00001 0.00000 0.00037 0.00037 0.00052 Item Value Threshold Converged? Maximum Force 0.014912 0.000002 NO RMS Force 0.001186 0.000001 NO Maximum Displacement 0.102805 0.000006 NO RMS Displacement 0.015372 0.000004 NO Predicted change in Energy=-2.977408D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.652206 5.317449 7.275980 2 9 0 -1.146088 7.899190 3.748232 3 9 0 3.796532 9.735053 3.870994 4 8 0 3.127390 5.698376 4.869571 5 1 0 3.395543 5.437413 3.962451 6 7 0 5.382684 7.340402 0.992014 7 7 0 4.555226 5.962705 2.559788 8 7 0 5.024534 7.099006 3.132215 9 7 0 1.998135 7.561516 8.462542 10 7 0 -0.378472 9.334435 15.472945 11 6 0 4.787463 6.158243 1.276293 12 6 0 5.511396 7.905328 2.178689 13 6 0 4.926745 7.280281 4.570804 14 6 0 3.512394 7.012989 5.047545 15 6 0 2.367928 8.058450 4.894131 16 6 0 1.028789 7.535272 4.525469 17 6 0 0.065056 8.365426 4.093381 18 6 0 0.252190 9.799395 4.224608 19 6 0 1.527331 10.217456 4.191101 20 6 0 2.572470 9.415492 4.353761 21 6 0 3.003402 7.644832 6.274818 22 6 0 2.250420 6.954762 7.342200 23 6 0 1.028120 5.510526 8.862195 24 6 0 1.304283 6.758189 9.341671 25 6 0 0.936805 7.295543 10.664584 26 6 0 0.277741 6.508441 11.615517 27 6 0 -0.063092 7.027246 12.851417 28 6 0 0.254584 8.354016 13.159442 29 6 0 0.914414 9.149811 12.219072 30 6 0 1.249910 8.620870 10.985054 31 6 0 -0.095927 8.895741 14.439872 32 1 0 4.520476 5.424298 0.529319 33 1 0 5.935156 8.875589 2.391149 34 1 0 0.833545 6.475783 4.620475 35 1 0 -0.597443 10.410649 4.522191 36 1 0 3.603847 8.450577 6.683268 37 1 0 0.501456 4.701552 9.345704 38 1 0 0.027358 5.477242 11.395122 39 1 0 -0.573407 6.409580 13.581298 40 1 0 1.160680 10.177973 12.458476 41 1 0 1.760978 9.230469 10.250920 42 1 0 5.262928 8.283599 4.812241 43 1 0 5.579314 6.554834 5.062483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.190457 0.000000 3 F 5.975558 5.273989 0.000000 4 O 2.848171 4.935950 4.211849 0.000000 5 H 3.746076 5.170363 4.317275 0.981261 0.000000 6 N 7.582679 7.108717 4.066787 4.776824 4.048900 7 N 5.575513 6.137374 4.065156 2.728311 1.894271 8 N 5.631814 6.252708 3.000421 2.929048 2.470586 9 N 2.561920 5.676697 5.388953 4.201899 5.168692 10 N 9.351474 11.837147 12.336791 11.744937 12.724835 11 C 6.821512 6.659461 4.528575 3.984842 3.110062 12 C 6.897307 6.840000 3.025319 4.218408 3.707997 13 C 4.679026 6.159462 2.791598 2.414408 2.472010 14 C 3.361708 4.916810 2.979033 1.381344 1.916643 15 C 3.701155 3.699562 2.428728 2.479382 2.965443 16 C 3.587854 2.338082 3.595522 2.810110 3.212401 17 C 4.683818 1.342897 3.981112 4.134431 4.436501 18 C 5.599889 2.406843 3.562519 5.049863 5.382962 19 C 5.791558 3.566182 2.341891 4.841755 5.137246 20 C 5.116659 4.061221 1.354072 3.793540 4.081137 21 C 2.871370 4.864833 3.282751 2.403910 3.220794 22 C 1.744431 5.034364 4.708477 2.908862 3.877674 23 C 1.715471 6.048596 7.100903 4.514784 5.442199 24 C 2.542413 6.212307 6.708303 4.944351 5.920627 25 C 3.988395 7.248362 7.764156 6.397796 7.376762 26 C 4.705231 8.115149 9.097832 7.367801 8.332899 27 C 6.078746 9.208754 10.142826 8.697985 9.669717 28 C 6.766773 9.525735 10.036331 9.166647 10.146765 29 C 6.298056 8.807091 8.850962 8.415750 9.386676 30 C 4.983138 7.657233 7.637835 7.033138 8.003442 31 C 8.196432 10.789212 11.294107 10.592619 11.572672 32 H 7.331836 6.971115 5.502136 4.566573 3.612761 33 H 7.407131 7.275923 2.739038 4.911294 4.554084 34 H 3.010590 2.589565 4.468094 2.434776 2.841661 35 H 6.211679 2.684669 4.493051 6.016691 6.402368 36 H 3.738543 5.610735 3.097724 3.330334 4.065144 37 H 2.446899 6.653645 8.134256 5.284407 6.156025 38 H 4.430914 8.106648 9.431232 7.227857 8.160322 39 H 6.775186 9.961731 11.155498 9.491886 10.450831 40 H 7.122118 9.294212 8.993817 9.029187 9.982483 41 H 4.916689 7.246260 6.715769 6.580402 7.523557 42 H 5.282554 6.508101 2.267814 3.353683 3.508567 43 H 4.674705 6.983236 3.835591 2.604355 2.688412 6 7 8 9 10 6 N 0.000000 7 N 2.245139 0.000000 8 N 2.183347 1.356135 0.000000 9 N 8.204441 6.628531 6.146983 0.000000 10 N 15.711920 14.228829 13.655886 7.611652 0.000000 11 C 1.353736 1.318912 2.094203 7.835286 15.437617 12 C 1.320570 2.198473 1.340299 7.207498 14.610617 13 C 3.608218 2.432740 1.453259 4.878675 12.297217 14 C 4.478003 2.894742 2.441814 3.775721 11.367362 15 C 4.983058 3.824341 3.329029 3.621774 11.003733 16 C 5.610675 4.332739 4.254111 4.054734 11.183229 17 C 6.240698 5.318515 5.208079 4.844857 11.429356 18 C 6.543568 6.000661 5.591126 5.100639 11.275593 19 C 5.777140 5.471036 4.803790 5.051820 11.475706 20 C 4.848159 4.367081 3.587603 4.544136 11.504385 21 C 5.801869 4.363389 3.776090 2.409074 9.944715 22 C 7.091167 5.400720 5.043856 1.298832 8.870340 23 C 9.178803 7.236386 7.164305 2.303739 7.765487 24 C 9.310698 7.562762 7.246638 1.378271 6.860119 25 C 10.645490 8.975364 8.572324 2.458892 5.385849 26 C 11.815727 10.030002 9.738954 3.742989 4.826656 27 C 13.053734 11.330478 10.970505 4.878147 3.506421 28 C 13.242776 11.686170 11.174648 5.072366 2.591192 29 C 12.218274 10.803469 10.181840 4.220030 3.506184 30 C 10.889456 9.432712 8.844825 2.836395 4.827212 31 C 14.604079 13.090925 12.542348 6.472536 1.157378 32 H 2.151498 2.100927 3.135887 8.594529 16.204962 33 H 2.149326 3.227622 2.129474 7.354505 14.532922 34 H 5.882853 4.284926 4.490848 4.158915 11.287913 35 H 7.592792 7.084154 6.671255 5.511892 11.005689 36 H 6.065239 4.908944 4.056486 2.556277 9.690122 37 H 10.028662 8.004513 8.050682 3.346554 7.731814 38 H 11.848018 9.939839 9.791707 4.102217 5.627724 39 H 13.958206 12.164549 11.874156 5.843068 3.488711 40 H 12.544197 11.281643 10.554078 4.849192 3.488204 41 H 10.120101 8.811335 8.116027 2.457629 5.644253 42 H 3.936762 3.310731 2.069440 4.950251 12.107034 43 H 4.150241 2.768187 2.080827 5.039708 12.312559 11 12 13 14 15 11 C 0.000000 12 C 2.095400 0.000000 13 C 3.483127 2.540614 0.000000 14 C 4.071699 3.608686 1.516283 0.000000 15 C 4.749073 4.156738 2.693999 1.557667 0.000000 16 C 5.155675 5.073271 3.906550 2.591068 1.484224 17 C 5.925266 5.791404 5.004148 3.824089 2.457368 18 C 6.520679 5.952523 5.321396 4.366946 2.820549 19 C 5.966722 5.026780 4.508568 3.865563 2.421190 20 C 4.998667 3.955859 3.185725 2.671481 1.474923 21 C 5.511631 4.810007 2.595344 1.471224 1.575184 22 C 6.623161 6.180565 3.866434 2.619430 2.687931 23 C 8.491061 8.396672 6.061959 4.793806 4.902299 24 C 8.805839 8.385943 6.012984 4.835307 4.754222 25 C 10.210829 9.659666 7.283818 6.185841 5.994019 26 C 11.285379 10.881000 8.475668 7.338652 7.207526 27 C 12.580404 12.072824 9.671145 8.583981 8.384011 28 C 12.906497 12.182461 9.835990 8.843900 8.536331 29 C 11.987261 11.112618 8.836851 7.921257 7.547088 30 C 10.622563 9.809400 7.513913 6.554245 6.218168 31 C 14.304587 13.518861 11.190864 10.236237 9.894079 32 H 1.080707 3.139722 4.465796 4.894337 5.533878 33 H 3.153422 1.079870 2.883193 4.049135 4.433706 34 H 5.188242 5.467011 4.171807 2.765359 2.221274 35 H 7.590523 7.006180 6.349663 5.358251 3.803236 36 H 5.990921 4.922122 2.753572 2.179591 2.209586 37 H 9.252417 9.312883 7.002335 5.734341 5.879540 38 H 11.203262 10.996041 8.592221 7.402414 7.375892 39 H 13.424427 13.010826 10.592392 9.480655 9.318642 40 H 12.423889 11.391562 9.208432 8.394617 7.947901 41 H 9.957014 8.999031 6.788890 5.921131 5.516992 42 H 4.152847 2.672157 1.085338 2.175819 2.904897 43 H 3.888387 3.185077 1.092643 2.117142 3.549958 16 17 18 19 20 16 C 0.000000 17 C 1.343368 0.000000 18 C 2.412442 1.452070 0.000000 19 C 2.748537 2.361739 1.342342 0.000000 20 C 2.438782 2.730854 2.355369 1.327374 0.000000 21 C 2.640326 3.729853 4.051502 3.624784 2.647905 22 C 3.124636 4.161804 4.669501 4.593197 3.884543 23 C 4.786104 5.640881 6.364250 6.650077 6.161148 24 C 4.886262 5.627028 6.044846 6.208434 5.792132 25 C 6.144483 6.714559 6.943433 7.126870 6.855368 26 C 7.203280 7.750881 8.090523 8.392867 8.151676 27 C 8.412592 8.860606 9.066755 9.365253 9.211952 28 C 8.707195 9.068050 9.050988 9.247889 9.167298 29 C 7.862020 8.207529 8.048103 8.121814 8.042565 30 C 6.553904 6.997449 6.934551 6.984543 6.808423 31 C 10.070315 10.361323 10.261062 10.460363 10.446057 32 H 5.711155 6.418998 7.142471 6.733641 5.860948 33 H 5.515814 6.133183 6.042441 4.946651 3.930776 34 H 1.081510 2.106930 3.397217 3.829597 3.425914 35 H 3.303398 2.192195 1.088147 2.159076 3.326719 36 H 3.482069 4.386093 4.370117 3.693870 2.724225 37 H 5.616291 6.418826 7.230198 7.618894 7.171459 38 H 7.240891 7.852290 8.375431 8.753141 8.459798 39 H 9.265110 9.708426 9.985995 10.348372 10.201935 40 H 8.362647 8.629052 8.292482 8.275596 8.262017 41 H 6.015862 6.445133 6.238314 6.144115 5.955606 42 H 4.309311 5.247984 5.267869 4.252094 2.954649 43 H 4.685821 5.884254 6.293446 5.531065 4.210316 21 22 23 24 25 21 C 0.000000 22 C 1.477322 0.000000 23 C 3.892495 2.426978 0.000000 24 C 3.616452 2.220743 1.364854 0.000000 25 C 4.864449 3.588865 2.538352 1.474412 0.000000 26 C 6.102759 4.727780 3.023191 2.507297 1.399346 27 C 7.282613 5.975706 4.405119 3.776298 2.419507 28 C 7.446945 6.307264 5.210578 4.268947 2.794657 29 C 6.477885 5.512444 4.952368 3.761821 2.419761 30 C 5.119932 4.128840 3.772262 2.484601 1.399009 31 C 8.822625 7.723321 6.620698 5.702751 4.228471 32 H 6.343741 7.342399 9.035530 9.475268 10.911822 33 H 5.019246 6.463727 8.790739 8.616155 9.794375 34 H 2.968469 3.105599 4.354512 4.753003 6.100322 35 H 4.866984 5.292063 6.744575 6.339118 7.055976 36 H 1.084708 2.122126 4.475041 3.901188 4.929309 37 H 4.934873 3.485665 1.079628 2.207783 2.942408 38 H 6.306568 4.852963 2.723665 2.736426 2.160324 39 H 8.228247 6.870048 5.063903 4.649912 3.401895 40 H 6.931814 6.144339 5.893715 4.629257 3.402436 41 H 4.457269 3.725460 4.037773 2.673475 2.143435 42 H 2.766336 4.152313 6.482721 6.205923 7.344489 43 H 3.048471 4.054452 6.020113 6.052164 7.313349 26 27 28 29 30 26 C 0.000000 27 C 1.383031 0.000000 28 C 2.406323 1.398612 0.000000 29 C 2.783248 2.420880 1.397484 0.000000 30 C 2.409347 2.783330 2.406211 1.383885 0.000000 31 C 3.716963 2.452660 1.433815 2.453017 3.717876 32 H 11.919729 13.244343 13.649216 12.788020 11.412145 33 H 11.076944 12.198875 12.185938 11.039525 9.791405 34 H 7.017164 8.297980 8.762244 8.055784 6.729236 35 H 8.143000 9.006051 8.919518 7.944646 6.955905 36 H 6.257950 7.315625 7.291619 6.194118 4.906666 37 H 2.909802 4.244713 5.286401 5.311666 4.313781 38 H 1.083807 2.128730 3.382349 3.866980 3.397821 39 H 2.144416 1.083817 2.155078 3.402666 3.867140 40 H 3.867251 3.402808 2.153877 1.084010 2.145578 41 H 3.386967 3.865747 3.390707 2.144014 1.082475 42 H 8.619040 9.724879 9.734693 8.632558 7.370324 43 H 8.429180 9.629507 9.856498 8.928156 7.621619 31 32 33 34 35 31 C 0.000000 32 H 15.062057 0.000000 33 H 13.473904 4.168830 0.000000 34 H 10.155820 5.606838 6.062623 0.000000 35 H 10.045240 8.185342 7.040781 4.188145 0.000000 36 H 8.605312 6.918791 4.902849 3.978631 5.114975 37 H 6.625605 9.716148 9.762865 5.058258 7.554313 38 H 4.579502 11.758256 11.292581 6.895134 8.483282 39 H 2.673225 14.045375 13.178089 9.070846 9.903360 40 H 2.673782 13.273675 11.217972 8.674531 8.132020 41 H 4.594285 10.798671 8.906498 6.336430 6.306609 42 H 11.035548 5.202909 2.581478 4.787944 6.241188 43 H 11.208195 4.790493 3.556481 4.766964 7.301477 36 37 38 39 40 36 H 0.000000 37 H 5.546944 0.000000 38 H 6.620692 2.242003 0.000000 39 H 8.318529 4.691795 2.451436 0.000000 40 H 6.504305 6.333650 4.950961 4.297508 0.000000 41 H 4.090542 4.787160 4.289679 4.949563 2.476171 42 H 2.506228 7.486987 8.866858 10.699117 8.881554 43 H 3.181707 6.896759 8.490450 10.509390 9.346239 41 42 43 41 H 0.000000 42 H 6.537542 0.000000 43 H 6.975571 1.775205 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3174843 0.0636574 0.0615100 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2857.4517480349 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-980.chk" B after Tr= 0.014329 -0.006259 0.005044 Rot= 1.000000 0.000142 -0.000084 -0.000656 Ang= 0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2516. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2287 1543. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2516. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1191 250. Error on total polarization charges = 0.00949 SCF Done: E(RCAM-B3LYP) = -1754.11751498 A.U. after 12 cycles NFock= 12 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 0.000440557 -0.000432749 -0.000042038 2 9 -0.000693822 -0.000405444 -0.000007253 3 9 -0.000251878 -0.001033275 0.000327846 4 8 -0.000039877 0.000260419 0.001078632 5 1 0.000062091 0.000013025 -0.000293396 6 7 0.000488202 0.000342148 -0.001588027 7 7 -0.000464243 0.000189344 0.000602526 8 7 0.000248284 -0.000770734 -0.001264869 9 7 -0.000011980 0.000070989 0.000594452 10 7 -0.000049402 0.000006656 0.000176994 11 6 0.000833940 0.001392853 0.001138493 12 6 -0.001041722 -0.000834773 0.000393892 13 6 -0.000613233 -0.000050694 -0.000067764 14 6 0.000162109 -0.001203415 0.000341757 15 6 -0.000409606 0.002202439 -0.001056554 16 6 0.000146636 -0.000541843 0.000053005 17 6 0.000845246 0.001232057 0.000392756 18 6 -0.000734015 -0.001920326 -0.000335951 19 6 0.000216085 0.003133323 -0.000131945 20 6 0.000945920 -0.002223815 0.000498459 21 6 0.000203245 -0.000811005 0.000380329 22 6 -0.000689235 -0.000256160 -0.000101833 23 6 -0.000089989 0.000306753 -0.000302041 24 6 0.000298110 0.000326758 -0.000130130 25 6 0.000107495 0.000309946 0.000012178 26 6 0.000043674 -0.000051873 -0.000226936 27 6 -0.000056037 0.000201199 0.000319512 28 6 -0.000043518 -0.000217777 -0.000008809 29 6 -0.000079742 0.000256743 0.000356221 30 6 -0.000034332 -0.000558453 -0.000273651 31 6 0.000070788 0.000061232 -0.000235701 32 1 0.000036773 0.000137608 0.000099201 33 1 0.000081009 -0.000026969 -0.000102195 34 1 -0.000002402 0.000098546 -0.000088811 35 1 0.000021756 0.000052600 -0.000100977 36 1 0.000037059 0.000086943 -0.000193933 37 1 0.000040900 -0.000018871 -0.000200867 38 1 -0.000002003 0.000067048 0.000029299 39 1 0.000025259 0.000038047 -0.000028159 40 1 -0.000015581 -0.000087984 -0.000019421 41 1 0.000016398 0.000036582 -0.000015615 42 1 -0.000183856 0.000458246 -0.000191969 43 1 0.000134937 0.000164655 0.000213294 ------------------------------------------------------------------- Cartesian Forces: Max 0.003133323 RMS 0.000623141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001915682 RMS 0.000448890 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= -2.38D-04 DEPred=-2.98D-04 R= 7.99D-01 TightC=F SS= 1.41D+00 RLast= 7.80D-02 DXNew= 5.0454D-01 2.3411D-01 Trust test= 7.99D-01 RLast= 7.80D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00545 0.00987 0.01064 0.01105 0.01216 Eigenvalues --- 0.01434 0.01582 0.01632 0.01633 0.01641 Eigenvalues --- 0.01720 0.01793 0.01803 0.01904 0.01937 Eigenvalues --- 0.02032 0.02115 0.02123 0.02124 0.02173 Eigenvalues --- 0.02178 0.02184 0.02208 0.02209 0.02229 Eigenvalues --- 0.02235 0.02240 0.02288 0.02397 0.02500 Eigenvalues --- 0.02518 0.02522 0.02548 0.02580 0.02594 Eigenvalues --- 0.02743 0.02841 0.04530 0.04565 0.05075 Eigenvalues --- 0.05640 0.09119 0.09208 0.11218 0.12631 Eigenvalues --- 0.14712 0.15739 0.15914 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16048 0.17630 0.19686 0.20475 0.21595 Eigenvalues --- 0.22040 0.22139 0.22734 0.22960 0.23300 Eigenvalues --- 0.23462 0.23832 0.23968 0.24218 0.24453 Eigenvalues --- 0.24585 0.24901 0.24965 0.24997 0.24999 Eigenvalues --- 0.25000 0.25000 0.30308 0.30382 0.30696 Eigenvalues --- 0.30794 0.32409 0.33268 0.34119 0.34663 Eigenvalues --- 0.34891 0.34997 0.35228 0.35311 0.35394 Eigenvalues --- 0.35458 0.35472 0.35564 0.35706 0.35803 Eigenvalues --- 0.35929 0.35974 0.35992 0.36415 0.37867 Eigenvalues --- 0.40353 0.42113 0.42735 0.45967 0.46111 Eigenvalues --- 0.47033 0.47136 0.48020 0.48510 0.48865 Eigenvalues --- 0.49895 0.50256 0.51717 0.52027 0.53613 Eigenvalues --- 0.55155 0.55256 0.56695 0.58690 0.60326 Eigenvalues --- 0.62165 0.64810 1.28793 RFO step: Lambda=-2.02307715D-04 EMin= 5.44976057D-03 Quartic linear search produced a step of -0.16308. Iteration 1 RMS(Cart)= 0.02452550 RMS(Int)= 0.00012401 Iteration 2 RMS(Cart)= 0.00028818 RMS(Int)= 0.00000440 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29650 -0.00010 0.00002 -0.00028 -0.00027 3.29623 R2 3.24177 -0.00008 0.00032 -0.00123 -0.00091 3.24086 R3 2.53771 0.00077 -0.00069 0.00326 0.00257 2.54028 R4 2.55883 -0.00059 0.00058 -0.00270 -0.00213 2.55670 R5 1.85431 0.00028 0.00087 -0.00222 -0.00135 1.85296 R6 2.61036 -0.00037 0.00001 -0.00065 -0.00065 2.60972 R7 2.55819 -0.00033 -0.00052 0.00115 0.00063 2.55882 R8 2.49552 -0.00019 -0.00097 0.00277 0.00180 2.49732 R9 2.56272 -0.00126 -0.00016 -0.00151 -0.00167 2.56106 R10 2.49238 0.00030 0.00020 -0.00021 -0.00001 2.49237 R11 2.53280 -0.00005 0.00074 -0.00240 -0.00166 2.53114 R12 2.74626 0.00067 -0.00026 0.00229 0.00203 2.74829 R13 2.45444 0.00028 -0.00025 0.00114 0.00089 2.45533 R14 2.60456 -0.00055 -0.00052 0.00070 0.00017 2.60473 R15 2.18713 0.00017 -0.00182 0.00575 0.00393 2.19106 R16 2.04224 -0.00017 0.00002 -0.00046 -0.00044 2.04180 R17 2.04066 -0.00001 0.00009 -0.00032 -0.00023 2.04043 R18 2.86536 -0.00003 0.00007 -0.00031 -0.00024 2.86512 R19 2.05099 0.00033 0.00028 -0.00010 0.00018 2.05117 R20 2.06480 0.00007 0.00042 -0.00114 -0.00072 2.06408 R21 2.94356 -0.00052 -0.00092 0.00243 0.00151 2.94507 R22 2.78021 -0.00012 0.00054 -0.00228 -0.00172 2.77849 R23 2.80478 -0.00041 0.00052 -0.00293 -0.00242 2.80236 R24 2.78720 -0.00167 0.00030 -0.00508 -0.00478 2.78242 R25 2.97667 0.00073 -0.00026 0.00240 0.00213 2.97880 R26 2.53860 -0.00000 0.00007 -0.00025 -0.00018 2.53841 R27 2.04376 -0.00010 0.00004 -0.00038 -0.00033 2.04343 R28 2.74402 -0.00043 0.00038 -0.00188 -0.00151 2.74251 R29 2.53666 0.00130 -0.00058 0.00386 0.00328 2.53994 R30 2.05630 -0.00001 0.00009 -0.00030 -0.00021 2.05609 R31 2.50837 0.00158 -0.00063 0.00417 0.00354 2.51191 R32 2.79173 -0.00009 -0.00002 -0.00014 -0.00016 2.79157 R33 2.04980 0.00001 0.00022 -0.00065 -0.00043 2.04937 R34 2.57920 0.00023 0.00007 0.00013 0.00020 2.57940 R35 2.04020 -0.00010 0.00010 -0.00055 -0.00044 2.03976 R36 2.78623 0.00010 -0.00004 0.00038 0.00034 2.78657 R37 2.64438 0.00003 -0.00025 0.00083 0.00058 2.64496 R38 2.64374 -0.00033 -0.00032 0.00040 0.00007 2.64382 R39 2.61355 0.00029 0.00018 -0.00006 0.00013 2.61368 R40 2.04810 -0.00007 0.00027 -0.00100 -0.00073 2.04737 R41 2.64299 -0.00018 -0.00025 0.00044 0.00019 2.64319 R42 2.04812 -0.00005 0.00016 -0.00061 -0.00045 2.04767 R43 2.64086 -0.00007 -0.00015 0.00035 0.00020 2.64106 R44 2.70952 -0.00003 0.00021 -0.00072 -0.00051 2.70901 R45 2.61516 0.00034 0.00021 -0.00006 0.00015 2.61532 R46 2.04848 -0.00009 0.00013 -0.00061 -0.00049 2.04800 R47 2.04558 0.00004 0.00017 -0.00044 -0.00027 2.04532 A1 1.55481 -0.00044 -0.00077 0.00094 0.00015 1.55497 A2 1.87134 -0.00015 0.00011 -0.00112 -0.00101 1.87033 A3 1.80053 -0.00152 -0.00093 -0.00231 -0.00323 1.79730 A4 1.79836 -0.00079 -0.00084 -0.00036 -0.00120 1.79716 A5 1.90656 0.00014 -0.00030 0.00111 0.00081 1.90737 A6 2.09332 0.00079 -0.00015 0.00320 0.00306 2.09638 A7 2.28319 -0.00093 0.00044 -0.00435 -0.00391 2.27928 A8 1.95595 -0.00023 0.00005 -0.00093 -0.00089 1.95506 A9 1.99462 0.00133 0.00129 0.00096 0.00224 1.99686 A10 2.16101 -0.00069 -0.00087 0.00010 -0.00077 2.16023 A11 2.12756 -0.00064 -0.00042 -0.00105 -0.00146 2.12610 A12 1.92467 0.00085 0.00077 0.00061 0.00138 1.92605 A13 2.21356 -0.00054 -0.00079 0.00038 -0.00043 2.21314 A14 2.14493 -0.00031 0.00001 -0.00094 -0.00094 2.14400 A15 1.93052 0.00128 0.00087 0.00235 0.00321 1.93373 A16 1.89091 -0.00078 -0.00081 -0.00455 -0.00535 1.88556 A17 1.89910 0.00003 -0.00009 0.00535 0.00525 1.90436 A18 1.96270 -0.00055 -0.00077 -0.00299 -0.00376 1.95894 A19 1.87399 -0.00017 0.00032 0.00184 0.00214 1.87612 A20 1.90569 0.00021 0.00051 -0.00167 -0.00115 1.90454 A21 1.96843 0.00103 -0.00023 0.00595 0.00572 1.97415 A22 2.00565 0.00058 0.00167 -0.00052 0.00116 2.00681 A23 2.00399 -0.00039 -0.00070 0.00003 -0.00068 2.00331 A24 2.13656 -0.00164 -0.00093 -0.00756 -0.00850 2.12806 A25 2.10514 -0.00047 0.00031 -0.00175 -0.00145 2.10369 A26 2.03845 0.00048 0.00032 0.00237 0.00268 2.04113 A27 2.15522 -0.00095 -0.00128 -0.00550 -0.00677 2.14845 A28 1.93739 0.00043 0.00024 0.00125 0.00148 1.93887 A29 2.08191 -0.00004 0.00058 -0.00086 -0.00029 2.08163 A30 2.10225 -0.00015 -0.00025 0.00290 0.00264 2.10489 A31 2.10521 -0.00041 -0.00019 -0.00166 -0.00185 2.10336 A32 2.07874 0.00025 0.00027 0.00052 0.00079 2.07953 A33 2.09917 0.00016 -0.00008 0.00114 0.00106 2.10023 A34 2.11196 -0.00041 0.00007 -0.00163 -0.00156 2.11040 A35 2.07409 -0.00000 0.00000 -0.00004 -0.00004 2.07406 A36 2.08144 0.00044 -0.00018 0.00213 0.00195 2.08339 A37 2.01277 0.00055 -0.00022 0.00366 0.00344 2.01621 A38 2.07011 -0.00022 -0.00011 -0.00089 -0.00100 2.06912 A39 2.18169 -0.00033 -0.00017 -0.00121 -0.00138 2.18031 A40 2.16124 -0.00192 0.00096 -0.00858 -0.00762 2.15363 A41 2.06363 -0.00172 -0.00061 -0.00416 -0.00477 2.05887 A42 2.12410 0.00066 0.00097 -0.00115 -0.00018 2.12392 A43 2.08471 0.00105 -0.00070 0.00544 0.00475 2.08946 A44 2.18761 0.00064 0.00002 -0.00009 -0.00007 2.18754 A45 2.02820 -0.00068 0.00065 -0.00186 -0.00121 2.02699 A46 2.15355 0.00091 0.00096 -0.00203 -0.00106 2.15250 A47 1.93727 -0.00090 -0.00049 -0.00115 -0.00164 1.93563 A48 1.93591 0.00011 -0.00056 0.00267 0.00211 1.93803 A49 1.98734 0.00042 0.00056 -0.00031 0.00024 1.98758 A50 2.19665 -0.00025 0.00002 -0.00095 -0.00093 2.19572 A51 2.09903 -0.00017 -0.00058 0.00118 0.00059 2.09962 A52 1.93276 0.00037 0.00062 -0.00065 -0.00005 1.93271 A53 2.10277 -0.00037 -0.00001 -0.00155 -0.00156 2.10121 A54 2.24765 -0.00000 -0.00060 0.00219 0.00158 2.24924 A55 1.99390 -0.00013 -0.00046 0.00090 0.00043 1.99432 A56 2.07757 -0.00006 -0.00028 0.00071 0.00043 2.07800 A57 2.21172 0.00019 0.00074 -0.00161 -0.00086 2.21086 A58 2.12013 0.00014 0.00059 -0.00136 -0.00077 2.11936 A59 2.08864 -0.00004 -0.00025 0.00065 0.00040 2.08904 A60 2.07441 -0.00010 -0.00034 0.00071 0.00037 2.07478 A61 2.10869 0.00005 0.00022 -0.00048 -0.00026 2.10844 A62 2.10110 -0.00001 -0.00039 0.00122 0.00083 2.10193 A63 2.07339 -0.00005 0.00017 -0.00074 -0.00057 2.07282 A64 2.09057 -0.00001 0.00037 -0.00116 -0.00080 2.08978 A65 2.09908 0.00002 0.00037 -0.00108 -0.00071 2.09837 A66 2.09354 -0.00001 -0.00074 0.00224 0.00150 2.09504 A67 2.09352 -0.00002 -0.00081 0.00244 0.00163 2.09515 A68 2.09389 0.00006 0.00032 -0.00080 -0.00048 2.09341 A69 2.09577 -0.00004 0.00049 -0.00164 -0.00115 2.09462 A70 2.09075 -0.00002 0.00062 -0.00201 -0.00139 2.08937 A71 2.09297 0.00001 -0.00078 0.00246 0.00168 2.09465 A72 2.09946 0.00001 0.00016 -0.00046 -0.00030 2.09916 A73 2.10841 0.00009 -0.00005 0.00049 0.00044 2.10885 A74 2.07579 -0.00003 -0.00059 0.00177 0.00118 2.07697 A75 2.09898 -0.00007 0.00065 -0.00226 -0.00161 2.09737 A76 3.14291 -0.00013 -0.00036 -0.00560 -0.00596 3.13695 A77 3.14132 0.00003 0.00012 0.00139 0.00151 3.14283 D1 0.00602 0.00024 0.00117 0.00726 0.00843 0.01445 D2 3.12800 0.00012 0.00070 0.00237 0.00308 3.13108 D3 -0.00617 -0.00021 -0.00098 -0.00686 -0.00784 -0.01401 D4 3.13796 -0.00008 -0.00059 -0.00227 -0.00286 3.13510 D5 -0.80038 0.00020 0.00025 0.00041 0.00067 -0.79971 D6 1.76069 -0.00043 0.00066 -0.00542 -0.00476 1.75593 D7 2.97996 0.00014 0.00096 -0.00458 -0.00362 2.97634 D8 -0.00883 0.00003 -0.00000 0.00117 0.00117 -0.00766 D9 3.13541 -0.00007 -0.00035 -0.00181 -0.00216 3.13325 D10 0.00612 0.00011 0.00063 0.00206 0.00269 0.00881 D11 -3.12883 -0.00009 0.00148 -0.00720 -0.00573 -3.13456 D12 -0.00342 0.00021 0.00096 0.00486 0.00582 0.00240 D13 3.12371 0.00013 0.00071 0.00224 0.00294 3.12665 D14 0.00770 -0.00014 -0.00060 -0.00375 -0.00434 0.00335 D15 -3.13648 -0.00004 -0.00026 -0.00083 -0.00109 -3.13757 D16 -0.00185 -0.00021 -0.00105 -0.00452 -0.00557 -0.00742 D17 3.13342 -0.00002 -0.00186 0.00432 0.00246 3.13587 D18 -3.12689 -0.00013 -0.00075 -0.00162 -0.00237 -3.12926 D19 0.00838 0.00005 -0.00156 0.00722 0.00566 0.01404 D20 -0.88530 -0.00027 -0.00287 0.00493 0.00206 -0.88324 D21 -3.04396 0.00011 -0.00192 0.01020 0.00827 -3.03568 D22 1.16924 0.00029 -0.00202 0.01177 0.00976 1.17899 D23 2.23825 -0.00035 -0.00319 0.00174 -0.00146 2.23679 D24 0.07960 0.00002 -0.00225 0.00701 0.00476 0.08436 D25 -1.99040 0.00020 -0.00235 0.00858 0.00624 -1.98415 D26 -0.00410 -0.00019 -0.00101 -0.00552 -0.00653 -0.01063 D27 -3.12729 -0.00008 -0.00059 -0.00091 -0.00149 -3.12878 D28 -0.00084 0.00002 0.00023 0.00005 0.00027 -0.00057 D29 -3.14149 0.00006 0.00037 0.00189 0.00227 -3.13922 D30 1.13561 0.00054 0.00130 0.02104 0.02233 1.15794 D31 -1.37588 0.00028 -0.00015 0.02420 0.02405 -1.35183 D32 -2.68596 0.00068 0.00012 0.02732 0.02744 -2.65852 D33 -3.03086 0.00007 0.00034 0.01481 0.01515 -3.01572 D34 0.74083 -0.00018 -0.00111 0.01797 0.01686 0.75769 D35 -0.56925 0.00022 -0.00084 0.02109 0.02025 -0.54900 D36 -0.93426 -0.00012 0.00072 0.01215 0.01286 -0.92139 D37 2.83743 -0.00037 -0.00073 0.01531 0.01458 2.85202 D38 1.52736 0.00003 -0.00046 0.01843 0.01797 1.54533 D39 -0.04184 -0.00020 -0.00218 0.00342 0.00123 -0.04061 D40 -2.56630 -0.00030 -0.00098 0.00624 0.00525 -2.56105 D41 2.45749 0.00018 -0.00135 0.00222 0.00088 2.45838 D42 -0.06696 0.00008 -0.00015 0.00504 0.00490 -0.06206 D43 0.10468 -0.00022 -0.00126 -0.00173 -0.00299 0.10169 D44 2.66709 -0.00007 -0.00119 0.00052 -0.00068 2.66641 D45 -2.34409 -0.00087 -0.00023 -0.01024 -0.01047 -2.35456 D46 0.21832 -0.00073 -0.00016 -0.00800 -0.00816 0.21016 D47 -2.88972 0.00029 0.00107 0.00525 0.00632 -2.88341 D48 0.26469 0.00024 0.00116 0.00460 0.00576 0.27046 D49 -0.29149 -0.00010 -0.00052 0.00036 -0.00016 -0.29164 D50 2.86293 -0.00015 -0.00043 -0.00028 -0.00071 2.86222 D51 2.27242 0.00023 0.00028 0.00665 0.00694 2.27937 D52 -0.85634 0.00018 0.00037 0.00601 0.00639 -0.84996 D53 0.09142 0.00028 0.00107 -0.00284 -0.00176 0.08966 D54 3.07873 0.00026 -0.00113 -0.00203 -0.00314 3.07559 D55 -2.46381 0.00013 0.00214 -0.00068 0.00147 -2.46234 D56 0.52351 0.00012 -0.00006 0.00014 0.00009 0.52359 D57 1.26314 -0.00025 0.00101 -0.00563 -0.00462 1.25852 D58 -2.03273 -0.00026 -0.00119 -0.00481 -0.00601 -2.03874 D59 -0.19630 0.00023 0.00071 0.00190 0.00261 -0.19370 D60 -2.55807 0.00013 0.00113 0.00133 0.00246 -2.55560 D61 2.31254 0.00079 0.00179 0.00809 0.00988 2.32242 D62 -0.04922 0.00069 0.00222 0.00751 0.00973 -0.03949 D63 3.13279 0.00009 0.00107 -0.00004 0.00103 3.13381 D64 -0.20041 0.00020 0.00044 0.00274 0.00318 -0.19723 D65 -0.02178 0.00014 0.00098 0.00061 0.00159 -0.02019 D66 2.92820 0.00025 0.00035 0.00339 0.00374 2.93194 D67 -2.82371 -0.00007 -0.00057 -0.00175 -0.00232 -2.82603 D68 0.51359 -0.00006 0.00194 -0.00971 -0.00778 0.50581 D69 0.50530 -0.00014 0.00004 -0.00428 -0.00425 0.50105 D70 -2.44058 -0.00012 0.00255 -0.01225 -0.00971 -2.45029 D71 -0.27711 0.00006 -0.00060 0.00426 0.00365 -0.27345 D72 2.65453 0.00006 -0.00328 0.01290 0.00961 2.66414 D73 2.73299 -0.00017 -0.00183 -0.00123 -0.00305 2.72994 D74 -0.24880 0.00006 0.00061 -0.00182 -0.00122 -0.25001 D75 -0.13659 -0.00003 -0.00010 0.00990 0.00980 -0.12679 D76 2.98425 -0.00014 -0.00058 0.00470 0.00413 2.98837 D77 1.19630 0.00035 -0.00010 0.00985 0.00976 1.20606 D78 -1.96605 0.00023 -0.00057 0.00465 0.00408 -1.96197 D79 -2.72461 0.00007 -0.00050 0.00898 0.00848 -2.71613 D80 0.39623 -0.00005 -0.00097 0.00378 0.00280 0.39903 D81 0.00536 0.00015 0.00066 0.00542 0.00608 0.01144 D82 -3.13727 0.00012 0.00050 0.00341 0.00391 -3.13336 D83 -3.13904 0.00001 0.00022 0.00034 0.00056 -3.13848 D84 0.00152 -0.00003 0.00006 -0.00167 -0.00161 -0.00009 D85 -3.09832 -0.00005 0.00037 -0.00455 -0.00418 -3.10251 D86 0.04336 -0.00005 0.00038 -0.00461 -0.00423 0.03913 D87 0.04435 -0.00001 0.00053 -0.00245 -0.00192 0.04243 D88 -3.09716 -0.00001 0.00055 -0.00251 -0.00196 -3.09912 D89 -3.13923 -0.00000 -0.00007 0.00006 -0.00001 -3.13924 D90 0.00503 -0.00000 0.00005 -0.00029 -0.00025 0.00479 D91 0.00227 -0.00000 -0.00008 0.00012 0.00004 0.00231 D92 -3.13665 -0.00000 0.00003 -0.00024 -0.00020 -3.13685 D93 3.14009 -0.00000 -0.00000 -0.00004 -0.00005 3.14004 D94 -0.00158 0.00000 0.00013 -0.00031 -0.00018 -0.00176 D95 -0.00142 -0.00000 0.00001 -0.00010 -0.00009 -0.00151 D96 3.14010 0.00000 0.00014 -0.00036 -0.00022 3.13987 D97 -0.00150 0.00001 0.00007 -0.00000 0.00006 -0.00144 D98 -3.14153 0.00000 0.00007 -0.00016 -0.00009 3.14157 D99 3.13746 0.00001 -0.00005 0.00035 0.00030 3.13776 D100 -0.00256 0.00000 -0.00004 0.00019 0.00015 -0.00241 D101 -0.00015 -0.00000 0.00001 -0.00013 -0.00011 -0.00026 D102 -3.14076 -0.00001 0.00002 -0.00030 -0.00027 -3.14103 D103 3.13988 0.00000 0.00001 0.00002 0.00003 3.13992 D104 -0.00072 -0.00000 0.00002 -0.00015 -0.00013 -0.00085 D105 0.00099 -0.00000 -0.00008 0.00015 0.00006 0.00105 D106 -3.14124 0.00000 -0.00008 0.00029 0.00021 -3.14102 D107 -3.14159 0.00000 -0.00009 0.00032 0.00022 -3.14137 D108 -0.00063 0.00000 -0.00009 0.00046 0.00037 -0.00025 D109 -0.00019 0.00000 0.00007 -0.00003 0.00004 -0.00015 D110 3.14148 0.00000 -0.00006 0.00023 0.00018 -3.14153 D111 -3.14115 0.00000 0.00007 -0.00018 -0.00011 -3.14126 D112 0.00052 -0.00000 -0.00006 0.00009 0.00003 0.00054 Item Value Threshold Converged? Maximum Force 0.001916 0.000002 NO RMS Force 0.000449 0.000001 NO Maximum Displacement 0.138276 0.000006 NO RMS Displacement 0.024521 0.000004 NO Predicted change in Energy=-1.113350D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.666766 5.302442 7.294107 2 9 0 -1.141966 7.892735 3.759117 3 9 0 3.814984 9.683418 3.858878 4 8 0 3.128899 5.675320 4.883808 5 1 0 3.391034 5.411970 3.976394 6 7 0 5.363439 7.401280 0.988729 7 7 0 4.537277 5.989997 2.529801 8 7 0 5.013743 7.110304 3.125288 9 7 0 2.005177 7.554636 8.468317 10 7 0 -0.395734 9.349225 15.468049 11 6 0 4.767579 6.213902 1.250608 12 6 0 5.495439 7.938212 2.189023 13 6 0 4.926115 7.262905 4.568936 14 6 0 3.515968 6.989941 5.054440 15 6 0 2.373203 8.038070 4.898477 16 6 0 1.031312 7.520514 4.537105 17 6 0 0.074393 8.354362 4.097357 18 6 0 0.272922 9.787652 4.208984 19 6 0 1.551738 10.199733 4.172064 20 6 0 2.588055 9.385466 4.345025 21 6 0 3.011476 7.626830 6.279869 22 6 0 2.258000 6.942505 7.350476 23 6 0 1.032307 5.505719 8.874403 24 6 0 1.309118 6.755105 9.349302 25 6 0 0.937438 7.297998 10.668975 26 6 0 0.271460 6.515105 11.619019 27 6 0 -0.073501 7.038417 12.851946 28 6 0 0.247211 8.365310 13.156737 29 6 0 0.913881 9.157412 12.217917 30 6 0 1.253212 8.623301 10.987087 31 6 0 -0.107596 8.912064 14.433539 32 1 0 4.495564 5.497470 0.488927 33 1 0 5.925103 8.900661 2.423418 34 1 0 0.828397 6.463669 4.642875 35 1 0 -0.573936 10.409477 4.491796 36 1 0 3.614907 8.432936 6.682563 37 1 0 0.503998 4.698610 9.358714 38 1 0 0.018593 5.484435 11.400892 39 1 0 -0.589001 6.423912 13.580496 40 1 0 1.162619 10.185300 12.454766 41 1 0 1.769623 9.230043 10.254537 42 1 0 5.261173 8.263838 4.821995 43 1 0 5.584608 6.533795 5.046244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.205262 0.000000 3 F 5.967294 5.271418 0.000000 4 O 2.843662 4.941878 4.193572 0.000000 5 H 3.740631 5.171992 4.294044 0.980545 0.000000 6 N 7.604493 7.087798 3.980406 4.810795 4.095592 7 N 5.604567 6.114363 3.991180 2.761140 1.934067 8 N 5.643552 6.237524 2.931910 2.950290 2.498380 9 N 2.562356 5.674098 5.390180 4.200391 5.166139 10 N 9.351133 11.822745 12.353731 11.745075 12.723982 11 C 6.853443 6.635799 4.443878 4.021876 3.157195 12 C 6.904194 6.820734 2.942464 4.240643 3.742340 13 C 4.679031 6.154194 2.756389 2.418586 2.476599 14 C 3.359064 4.918257 2.962026 1.381003 1.915146 15 C 3.704289 3.698065 2.422120 2.480702 2.963548 16 C 3.595095 2.338152 3.589843 2.815105 3.213820 17 C 4.697774 1.344260 3.976844 4.138331 4.435359 18 C 5.619422 2.407280 3.560849 5.052056 5.378040 19 C 5.808945 3.570547 2.342424 4.844000 5.132638 20 C 5.120249 4.060123 1.352948 3.787874 4.070545 21 C 2.870488 4.865797 3.276642 2.402325 3.218022 22 C 1.744289 5.035928 4.704047 2.906661 3.874369 23 C 1.714992 6.049088 7.095911 4.511022 5.437176 24 C 2.542040 6.209040 6.708140 4.941475 5.916631 25 C 3.987969 7.240426 7.768392 6.395604 7.373457 26 C 4.703434 8.103931 9.100250 7.364324 8.328167 27 C 6.077146 9.195162 10.148478 8.695092 9.665596 28 C 6.765111 9.511488 10.045725 9.164144 10.143202 29 C 6.298534 8.796432 8.863781 8.415488 9.385485 30 C 4.983697 7.649455 7.648392 7.032696 8.002047 31 C 8.194462 10.772754 11.305090 10.590032 11.569051 32 H 7.372286 6.943572 5.416818 4.605907 3.659196 33 H 7.402988 7.262470 2.669430 4.926977 4.583034 34 H 3.013361 2.589515 4.461069 2.443737 2.849101 35 H 6.241434 2.682064 4.493369 6.023031 6.400133 36 H 3.737544 5.609474 3.094663 3.328089 4.061983 37 H 2.445249 6.653354 8.127677 5.279096 6.149246 38 H 4.428914 8.095896 9.430059 7.223768 8.154863 39 H 6.772360 9.945988 11.159270 9.487653 10.445261 40 H 7.122420 9.283387 9.009784 9.029152 9.981648 41 H 4.919429 7.242667 6.730045 6.582433 7.524742 42 H 5.272663 6.501356 2.243717 3.354227 3.513632 43 H 4.681731 6.982136 3.802833 2.606506 2.686045 6 7 8 9 10 6 N 0.000000 7 N 2.247036 0.000000 8 N 2.184454 1.355254 0.000000 9 N 8.200347 6.642710 6.147915 0.000000 10 N 15.703926 14.248413 13.660855 7.614537 0.000000 11 C 1.354067 1.318905 2.092501 7.843708 15.447514 12 C 1.321525 2.197668 1.339423 7.194344 14.595527 13 C 3.609472 2.435069 1.454334 4.880794 12.307131 14 C 4.484680 2.901165 2.445290 3.775702 11.371494 15 C 4.963179 3.806369 3.313216 3.621175 11.004635 16 C 5.601118 4.320132 4.245145 4.050186 11.174353 17 C 6.208539 5.288175 5.185536 4.844872 11.423808 18 C 6.479058 5.952022 5.551395 5.111652 11.287420 19 C 5.700354 5.415935 4.756658 5.065563 11.494141 20 C 4.785862 4.315520 3.542327 4.548981 11.516335 21 C 5.794719 4.366956 3.771904 2.409803 9.949792 22 C 7.094086 5.416759 5.047226 1.299304 8.872969 23 C 9.194331 7.264525 7.174877 2.304222 7.764534 24 C 9.314196 7.583666 7.251811 1.378362 6.861125 25 C 10.644591 8.995324 8.576637 2.459436 5.386649 26 C 11.820179 10.054194 9.746126 3.743437 4.826221 27 C 13.054804 11.353639 10.976935 4.878892 3.505376 28 C 13.235013 11.703783 11.176978 5.072368 2.592996 29 C 12.205623 10.817630 10.182113 4.221294 3.509308 30 C 10.879085 9.446961 8.845261 2.837552 4.829597 31 C 14.593753 13.107719 12.543962 6.472271 1.159459 32 H 2.151163 2.099878 3.133710 8.608404 16.221433 33 H 2.149871 3.226352 2.128045 7.329284 14.502296 34 H 5.899026 4.294792 4.498703 4.148377 11.269841 35 H 7.521513 7.036031 6.631293 5.533052 11.028781 36 H 6.044951 4.905523 4.044788 2.559601 9.701009 37 H 10.048644 8.035488 8.062857 3.347122 7.730569 38 H 11.859799 9.968468 9.802071 4.102712 5.625836 39 H 13.962070 12.189539 11.881635 5.843173 3.486784 40 H 12.524682 11.291316 10.551110 4.849956 3.493903 41 H 10.105202 8.822095 8.114420 2.460297 5.646563 42 H 3.930444 3.308856 2.066562 4.939650 12.104426 43 H 4.155102 2.779407 2.085263 5.056187 12.341198 11 12 13 14 15 11 C 0.000000 12 C 2.093717 0.000000 13 C 3.483798 2.538534 0.000000 14 C 4.078959 3.609451 1.516159 0.000000 15 C 4.729437 4.135150 2.688278 1.558464 0.000000 16 C 5.144705 5.061264 3.903443 2.592809 1.482945 17 C 5.891651 5.762176 4.995285 3.823885 2.454866 18 C 6.459537 5.897064 5.306234 4.365700 2.819153 19 C 5.896049 4.959810 4.490978 3.865172 2.423895 20 C 4.938072 3.898175 3.165742 2.665114 1.472395 21 C 5.511237 4.796045 2.593371 1.470312 1.576311 22 C 6.636056 6.173576 3.867617 2.618495 2.688091 23 C 8.519157 8.398266 6.065187 4.792036 4.900897 24 C 8.822851 8.378223 6.016014 4.834374 4.752696 25 C 10.225013 9.648566 7.288432 6.186010 5.992309 26 C 11.305298 10.873822 8.481078 7.337983 7.204334 27 C 12.597894 12.063193 9.677541 8.584156 8.381129 28 C 12.915812 12.166226 9.841634 8.844412 8.533802 29 C 11.991544 11.093054 8.842742 7.923648 7.546970 30 C 10.628030 9.791413 7.518880 6.556236 6.218364 31 C 14.312131 13.500761 11.196801 10.236809 9.891189 32 H 1.080474 3.138040 4.466386 4.902141 5.513909 33 H 3.151828 1.079750 2.878102 4.046857 4.414291 34 H 5.204518 5.475120 4.175588 2.769366 2.220473 35 H 7.525951 6.946023 6.336989 5.360701 3.804549 36 H 5.979876 4.896229 2.748756 2.177799 2.209233 37 H 9.285237 9.317401 7.005191 5.731399 5.877043 38 H 11.230016 10.994334 8.597811 7.401056 7.372017 39 H 13.444820 13.003044 10.598520 9.479704 9.314376 40 H 12.421791 11.366979 9.213610 8.397225 7.948183 41 H 9.957690 8.977920 6.794051 5.925267 5.520189 42 H 4.147370 2.663353 1.085435 2.173151 2.897791 43 H 3.895731 3.184972 1.092263 2.118350 3.549338 16 17 18 19 20 16 C 0.000000 17 C 1.343271 0.000000 18 C 2.413034 1.451273 0.000000 19 C 2.753600 2.365063 1.344077 0.000000 20 C 2.436881 2.728189 2.353743 1.329248 0.000000 21 C 2.639996 3.730834 4.056772 3.632287 2.648719 22 C 3.123126 4.164645 4.680211 4.605501 3.887124 23 C 4.782422 5.643805 6.377911 6.664500 6.163446 24 C 4.880601 5.627175 6.057468 6.223192 5.796316 25 C 6.136624 6.711699 6.954958 7.141938 6.861079 26 C 7.193172 7.745779 8.100505 8.406707 8.155770 27 C 8.401762 8.854174 9.076293 9.379534 9.217387 28 C 8.696353 9.061035 9.060133 9.262356 9.174233 29 C 7.854177 8.203239 8.059221 8.138123 8.052162 30 C 6.547339 6.995021 6.946896 7.001342 6.817602 31 C 10.058475 10.352816 10.269030 10.474222 10.453170 32 H 5.699254 6.381956 7.076383 6.659046 5.798671 33 H 5.506511 6.109937 5.993509 4.885865 3.881172 34 H 1.081334 2.107328 3.397893 3.834457 3.423742 35 H 3.305296 2.190756 1.088034 2.159794 3.326910 36 H 3.480009 4.384599 4.372953 3.698762 2.725037 37 H 5.611516 6.421134 7.243719 7.632918 7.172656 38 H 7.230684 7.847370 8.384861 8.765872 8.462000 39 H 9.252614 9.700342 9.994143 10.361378 10.205803 40 H 8.355099 8.624549 8.303169 8.291849 8.272817 41 H 6.013038 6.446044 6.252980 6.163136 5.967942 42 H 4.304116 5.237938 5.251709 4.234385 2.937875 43 H 4.686720 5.880249 6.285110 5.519723 4.195601 21 22 23 24 25 21 C 0.000000 22 C 1.477236 0.000000 23 C 3.892021 2.426733 0.000000 24 C 3.616538 2.220541 1.364960 0.000000 25 C 4.865595 3.589247 2.538060 1.474590 0.000000 26 C 6.103289 4.727522 3.021698 2.507179 1.399654 27 C 7.283921 5.975890 4.403727 3.776296 2.419657 28 C 7.448344 6.307163 5.208840 4.268134 2.793659 29 C 6.480972 5.514023 4.952572 3.762479 2.420165 30 C 5.122729 4.130328 3.772472 2.485080 1.399048 31 C 8.823988 7.723016 6.618651 5.701668 4.227203 32 H 6.345999 7.360413 9.072509 9.499543 10.933230 33 H 4.998408 6.446543 8.779538 8.595266 9.769060 34 H 2.966231 3.099057 4.343395 4.739882 6.084560 35 H 4.878065 5.311479 6.770089 6.363623 7.079766 36 H 1.084481 2.123367 4.476894 3.904264 4.934410 37 H 4.933680 3.484911 1.079394 2.208501 2.943037 38 H 6.306511 4.852502 2.722354 2.736618 2.160784 39 H 8.228584 6.869316 5.061523 4.649252 3.401617 40 H 6.934940 6.145677 5.893594 4.629428 3.402392 41 H 4.462116 3.728929 4.039677 2.675227 2.144083 42 H 2.755416 4.142244 6.473990 6.196090 7.335851 43 H 3.055743 4.067291 6.036157 6.070017 7.334528 26 27 28 29 30 26 C 0.000000 27 C 1.383098 0.000000 28 C 2.405914 1.398713 0.000000 29 C 2.784451 2.422201 1.397590 0.000000 30 C 2.409909 2.783832 2.405406 1.383966 0.000000 31 C 3.716264 2.452173 1.433545 2.452058 3.716612 32 H 11.948120 13.270083 13.665519 12.798157 11.423442 33 H 11.055027 12.173964 12.154390 11.005021 9.759095 34 H 6.998529 8.278442 8.742990 8.040201 6.715170 35 H 8.165668 9.028100 8.940587 7.967071 6.979807 36 H 6.263011 7.321906 7.298004 6.201657 4.913529 37 H 2.909073 4.243921 5.285414 5.312622 4.314639 38 H 1.083421 2.128120 3.381523 3.867794 3.398234 39 H 2.143852 1.083578 2.155887 3.404012 3.867406 40 H 3.868199 3.404206 2.154785 1.083753 2.145257 41 H 3.387800 3.866117 3.389434 2.142996 1.082334 42 H 8.611321 9.718051 9.727181 8.625375 7.362156 43 H 8.451702 9.653902 9.880403 8.951646 7.643340 31 32 33 34 35 31 C 0.000000 32 H 15.076496 0.000000 33 H 13.440111 4.167439 0.000000 34 H 10.135474 5.624672 6.069706 0.000000 35 H 10.064689 8.114839 6.985143 4.190318 0.000000 36 H 8.611864 6.910401 4.867863 3.975296 5.123727 37 H 6.624280 9.759298 9.754175 5.045771 7.580424 38 H 4.578374 11.794677 11.276192 6.876444 8.505453 39 H 2.674011 14.074809 13.154779 9.049401 9.924183 40 H 2.673970 13.276504 11.178528 8.659555 8.153206 41 H 4.592289 10.804166 8.871467 6.326886 6.331865 42 H 11.028402 5.197540 2.568952 4.787713 6.225858 43 H 11.232927 4.798866 3.549255 4.773800 7.297670 36 37 38 39 40 36 H 0.000000 37 H 5.548398 0.000000 38 H 6.624934 2.241346 0.000000 39 H 8.324091 4.689856 2.449991 0.000000 40 H 6.511744 6.334278 4.951522 4.299242 0.000000 41 H 4.098713 4.789383 4.290666 4.949695 2.474262 42 H 2.490081 7.478194 8.859550 10.692110 8.874084 43 H 3.188104 6.912156 8.512534 10.533707 9.368761 41 42 43 41 H 0.000000 42 H 6.529701 0.000000 43 H 6.996441 1.774245 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3197563 0.0635951 0.0615129 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0358390701 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-980.chk" B after Tr= 0.022582 -0.020246 0.013530 Rot= 1.000000 0.000421 -0.000052 -0.000761 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 4.22D-15 for 2651. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2403 2007. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2651. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1775 1237. Error on total polarization charges = 0.00951 SCF Done: E(RCAM-B3LYP) = -1754.11753228 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 -0.000219949 -0.000146061 -0.000487892 2 9 0.000164772 0.000093936 0.000210928 3 9 -0.000128862 0.000822199 0.000205278 4 8 0.000989369 -0.000082118 -0.000337942 5 1 -0.000362086 0.000210831 -0.000364802 6 7 0.000112555 0.000327984 0.000190169 7 7 -0.000256919 -0.000648954 0.001261407 8 7 -0.000240994 -0.000840920 0.000112412 9 7 -0.000379458 -0.000224785 0.000080596 10 7 0.001257035 -0.001674926 -0.004433833 11 6 0.000105861 0.000944511 0.000621624 12 6 0.000559728 -0.000687568 -0.000894350 13 6 -0.000469747 0.000376494 -0.000671868 14 6 -0.000001704 -0.000674296 -0.000007388 15 6 -0.000303190 0.000970914 -0.000602117 16 6 0.000164601 -0.000503931 0.000096857 17 6 -0.000087245 0.000627085 -0.000045620 18 6 0.000022667 -0.001290246 -0.000257472 19 6 0.000310181 0.001422496 -0.000010757 20 6 -0.000726355 -0.000804745 0.000385569 21 6 0.000270754 -0.000335156 0.000403208 22 6 -0.000140784 -0.000283036 0.000493829 23 6 0.000604271 0.000201501 -0.000162762 24 6 -0.000019293 0.000534520 -0.000058652 25 6 0.000047345 0.000168575 -0.000009010 26 6 0.000184439 0.000443193 -0.000153187 27 6 0.000172017 0.000354026 -0.000134834 28 6 -0.000036650 0.000268072 0.000206627 29 6 -0.000193602 -0.000489604 0.000063410 30 6 -0.000019254 -0.000472295 -0.000197221 31 6 -0.001361695 0.001527521 0.004666443 32 1 0.000018947 0.000011129 -0.000083747 33 1 -0.000067403 0.000076716 -0.000243826 34 1 -0.000121971 -0.000023288 0.000075144 35 1 -0.000046063 0.000098817 -0.000059271 36 1 0.000022360 0.000138742 0.000086820 37 1 -0.000004547 -0.000066506 0.000031044 38 1 -0.000015319 -0.000164255 -0.000107956 39 1 -0.000045859 0.000084899 0.000170387 40 1 -0.000049277 0.000031490 0.000131197 41 1 0.000056249 -0.000040442 -0.000217084 42 1 0.000000273 0.000026135 0.000173389 43 1 0.000234802 -0.000308653 -0.000124745 ------------------------------------------------------------------- Cartesian Forces: Max 0.004666443 RMS 0.000737619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004899810 RMS 0.000499135 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= -1.73D-05 DEPred=-1.11D-04 R= 1.55D-01 Trust test= 1.55D-01 RLast= 7.83D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00728 0.00851 0.01054 0.01103 0.01193 Eigenvalues --- 0.01434 0.01585 0.01628 0.01633 0.01651 Eigenvalues --- 0.01671 0.01747 0.01803 0.01878 0.01949 Eigenvalues --- 0.02040 0.02116 0.02120 0.02123 0.02173 Eigenvalues --- 0.02178 0.02208 0.02209 0.02228 0.02233 Eigenvalues --- 0.02235 0.02240 0.02313 0.02396 0.02459 Eigenvalues --- 0.02516 0.02528 0.02569 0.02583 0.02600 Eigenvalues --- 0.02735 0.02944 0.04520 0.04718 0.05429 Eigenvalues --- 0.06166 0.09163 0.09232 0.11516 0.12736 Eigenvalues --- 0.13727 0.15759 0.15866 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16108 0.17606 0.18499 0.20559 0.20684 Eigenvalues --- 0.22016 0.22243 0.22954 0.23115 0.23261 Eigenvalues --- 0.23476 0.23823 0.24007 0.24319 0.24558 Eigenvalues --- 0.24632 0.24963 0.24991 0.24996 0.25000 Eigenvalues --- 0.25000 0.27553 0.30344 0.30485 0.30683 Eigenvalues --- 0.31396 0.33217 0.33303 0.34427 0.34884 Eigenvalues --- 0.34996 0.35204 0.35230 0.35349 0.35381 Eigenvalues --- 0.35457 0.35474 0.35635 0.35763 0.35846 Eigenvalues --- 0.35915 0.35977 0.36062 0.36925 0.40335 Eigenvalues --- 0.40903 0.42126 0.42741 0.45871 0.46203 Eigenvalues --- 0.46314 0.47058 0.48062 0.48573 0.48783 Eigenvalues --- 0.49615 0.50061 0.51684 0.51780 0.53599 Eigenvalues --- 0.55036 0.55281 0.56736 0.58626 0.60394 Eigenvalues --- 0.62437 0.64820 1.41951 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.90281364D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.44656 0.55344 Iteration 1 RMS(Cart)= 0.02175169 RMS(Int)= 0.00011630 Iteration 2 RMS(Cart)= 0.00026016 RMS(Int)= 0.00000283 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29623 -0.00009 0.00015 -0.00042 -0.00027 3.29596 R2 3.24086 0.00015 0.00050 -0.00086 -0.00036 3.24050 R3 2.54028 -0.00023 -0.00143 0.00285 0.00142 2.54171 R4 2.55670 -0.00001 0.00118 -0.00253 -0.00135 2.55535 R5 1.85296 0.00018 0.00075 -0.00161 -0.00086 1.85210 R6 2.60972 -0.00021 0.00036 -0.00091 -0.00055 2.60916 R7 2.55882 -0.00009 -0.00035 0.00076 0.00042 2.55923 R8 2.49732 -0.00088 -0.00100 0.00162 0.00063 2.49794 R9 2.56106 -0.00059 0.00092 -0.00225 -0.00133 2.55973 R10 2.49237 0.00013 0.00001 0.00001 0.00002 2.49239 R11 2.53114 0.00048 0.00092 -0.00165 -0.00073 2.53041 R12 2.74829 -0.00086 -0.00112 0.00122 0.00009 2.74839 R13 2.45533 -0.00018 -0.00049 0.00092 0.00043 2.45576 R14 2.60473 -0.00072 -0.00010 -0.00034 -0.00043 2.60429 R15 2.19106 -0.00490 -0.00218 0.00317 0.00099 2.19205 R16 2.04180 0.00005 0.00024 -0.00042 -0.00018 2.04162 R17 2.04043 -0.00001 0.00013 -0.00029 -0.00017 2.04026 R18 2.86512 -0.00024 0.00013 -0.00066 -0.00053 2.86459 R19 2.05117 0.00007 -0.00010 0.00019 0.00008 2.05126 R20 2.06408 0.00029 0.00040 -0.00052 -0.00013 2.06395 R21 2.94507 0.00145 -0.00083 0.00451 0.00367 2.94875 R22 2.77849 0.00043 0.00095 -0.00197 -0.00102 2.77747 R23 2.80236 -0.00003 0.00134 -0.00281 -0.00148 2.80088 R24 2.78242 0.00050 0.00264 -0.00460 -0.00195 2.78047 R25 2.97880 -0.00015 -0.00118 0.00274 0.00157 2.98036 R26 2.53841 0.00002 0.00010 -0.00020 -0.00010 2.53832 R27 2.04343 0.00005 0.00018 -0.00030 -0.00012 2.04331 R28 2.74251 -0.00058 0.00083 -0.00253 -0.00170 2.74081 R29 2.53994 0.00023 -0.00182 0.00395 0.00213 2.54207 R30 2.05609 0.00008 0.00012 -0.00016 -0.00004 2.05605 R31 2.51191 0.00031 -0.00196 0.00431 0.00235 2.51426 R32 2.79157 -0.00003 0.00009 -0.00021 -0.00012 2.79145 R33 2.04937 0.00015 0.00024 -0.00034 -0.00011 2.04927 R34 2.57940 0.00015 -0.00011 0.00033 0.00022 2.57962 R35 2.03976 0.00007 0.00024 -0.00043 -0.00019 2.03957 R36 2.78657 0.00000 -0.00019 0.00038 0.00020 2.78677 R37 2.64496 -0.00023 -0.00032 0.00048 0.00015 2.64512 R38 2.64382 -0.00051 -0.00004 -0.00034 -0.00038 2.64344 R39 2.61368 0.00031 -0.00007 0.00038 0.00031 2.61398 R40 2.04737 0.00018 0.00040 -0.00064 -0.00024 2.04713 R41 2.64319 -0.00032 -0.00011 -0.00004 -0.00014 2.64304 R42 2.04767 0.00009 0.00025 -0.00043 -0.00018 2.04749 R43 2.64106 -0.00017 -0.00011 0.00010 -0.00001 2.64105 R44 2.70901 0.00018 0.00028 -0.00042 -0.00014 2.70887 R45 2.61532 0.00039 -0.00008 0.00048 0.00039 2.61571 R46 2.04800 0.00005 0.00027 -0.00051 -0.00024 2.04776 R47 2.04532 0.00015 0.00015 -0.00015 0.00000 2.04532 A1 1.55497 -0.00051 -0.00008 -0.00042 -0.00050 1.55447 A2 1.87033 -0.00021 0.00056 -0.00176 -0.00121 1.86913 A3 1.79730 -0.00031 0.00179 -0.00391 -0.00212 1.79518 A4 1.79716 -0.00079 0.00066 -0.00250 -0.00183 1.79533 A5 1.90737 0.00045 -0.00045 0.00189 0.00145 1.90882 A6 2.09638 -0.00170 -0.00169 0.00010 -0.00159 2.09479 A7 2.27928 0.00125 0.00217 -0.00201 0.00015 2.27943 A8 1.95506 0.00007 0.00049 -0.00097 -0.00048 1.95458 A9 1.99686 0.00069 -0.00124 0.00339 0.00215 1.99901 A10 2.16023 -0.00042 0.00043 -0.00146 -0.00103 2.15920 A11 2.12610 -0.00027 0.00081 -0.00193 -0.00112 2.12497 A12 1.92605 -0.00003 -0.00076 0.00111 0.00035 1.92640 A13 2.21314 -0.00023 0.00024 -0.00086 -0.00062 2.21252 A14 2.14400 0.00026 0.00052 -0.00025 0.00027 2.14427 A15 1.93373 -0.00103 -0.00177 0.00083 -0.00094 1.93278 A16 1.88556 0.00102 0.00296 0.00064 0.00360 1.88916 A17 1.90436 -0.00049 -0.00291 0.00001 -0.00289 1.90147 A18 1.95894 0.00039 0.00208 -0.00026 0.00182 1.96075 A19 1.87612 0.00019 -0.00118 -0.00018 -0.00136 1.87477 A20 1.90454 -0.00012 0.00064 -0.00106 -0.00043 1.90411 A21 1.97415 -0.00133 -0.00316 0.00255 -0.00061 1.97353 A22 2.00681 0.00027 -0.00064 0.00069 0.00004 2.00685 A23 2.00331 0.00055 0.00038 -0.00013 0.00025 2.00356 A24 2.12806 0.00097 0.00470 -0.00605 -0.00135 2.12671 A25 2.10369 0.00066 0.00080 0.00133 0.00213 2.10582 A26 2.04113 -0.00071 -0.00149 0.00010 -0.00138 2.03975 A27 2.14845 0.00094 0.00375 -0.00104 0.00270 2.15115 A28 1.93887 -0.00004 -0.00082 0.00183 0.00102 1.93989 A29 2.08163 -0.00011 0.00016 -0.00023 -0.00007 2.08156 A30 2.10489 -0.00002 -0.00146 -0.00066 -0.00212 2.10277 A31 2.10336 -0.00013 0.00102 -0.00172 -0.00070 2.10266 A32 2.07953 0.00015 -0.00044 0.00091 0.00048 2.08001 A33 2.10023 -0.00002 -0.00059 0.00081 0.00023 2.10046 A34 2.11040 -0.00010 0.00086 -0.00222 -0.00136 2.10905 A35 2.07406 -0.00013 0.00002 -0.00060 -0.00058 2.07348 A36 2.08339 0.00022 -0.00108 0.00282 0.00173 2.08512 A37 2.01621 0.00050 -0.00190 0.00516 0.00325 2.01946 A38 2.06912 -0.00022 0.00055 -0.00187 -0.00131 2.06780 A39 2.18031 -0.00030 0.00076 -0.00253 -0.00176 2.17855 A40 2.15363 -0.00069 0.00422 -0.00946 -0.00525 2.14838 A41 2.05887 0.00081 0.00264 -0.00324 -0.00061 2.05826 A42 2.12392 -0.00107 0.00010 -0.00236 -0.00227 2.12165 A43 2.08946 0.00031 -0.00263 0.00668 0.00403 2.09349 A44 2.18754 -0.00073 0.00004 0.00045 0.00049 2.18803 A45 2.02699 0.00062 0.00067 -0.00113 -0.00046 2.02653 A46 2.15250 -0.00052 0.00059 -0.00222 -0.00163 2.15086 A47 1.93563 0.00024 0.00091 -0.00203 -0.00112 1.93451 A48 1.93803 0.00005 -0.00117 0.00205 0.00088 1.93891 A49 1.98758 0.00036 -0.00013 0.00074 0.00062 1.98820 A50 2.19572 0.00008 0.00052 -0.00085 -0.00033 2.19538 A51 2.09962 -0.00044 -0.00033 0.00003 -0.00029 2.09933 A52 1.93271 0.00034 0.00003 0.00049 0.00052 1.93323 A53 2.10121 -0.00018 0.00087 -0.00211 -0.00124 2.09997 A54 2.24924 -0.00015 -0.00088 0.00160 0.00073 2.24996 A55 1.99432 -0.00025 -0.00024 0.00010 -0.00014 1.99419 A56 2.07800 -0.00016 -0.00024 0.00028 0.00004 2.07804 A57 2.21086 0.00042 0.00048 -0.00038 0.00010 2.21095 A58 2.11936 0.00033 0.00043 -0.00041 0.00002 2.11938 A59 2.08904 -0.00014 -0.00022 0.00027 0.00005 2.08909 A60 2.07478 -0.00018 -0.00020 0.00014 -0.00007 2.07472 A61 2.10844 0.00014 0.00014 -0.00009 0.00005 2.10849 A62 2.10193 -0.00015 -0.00046 0.00067 0.00021 2.10214 A63 2.07282 0.00001 0.00032 -0.00058 -0.00026 2.07255 A64 2.08978 0.00016 0.00044 -0.00067 -0.00023 2.08955 A65 2.09837 0.00010 0.00039 -0.00053 -0.00014 2.09823 A66 2.09504 -0.00026 -0.00083 0.00120 0.00037 2.09541 A67 2.09515 -0.00041 -0.00090 0.00127 0.00037 2.09552 A68 2.09341 0.00009 0.00027 -0.00045 -0.00019 2.09322 A69 2.09462 0.00032 0.00064 -0.00082 -0.00018 2.09444 A70 2.08937 0.00028 0.00077 -0.00115 -0.00038 2.08899 A71 2.09465 -0.00028 -0.00093 0.00141 0.00047 2.09513 A72 2.09916 0.00000 0.00017 -0.00026 -0.00009 2.09907 A73 2.10885 0.00002 -0.00024 0.00050 0.00025 2.10910 A74 2.07697 -0.00018 -0.00065 0.00097 0.00032 2.07729 A75 2.09737 0.00017 0.00089 -0.00147 -0.00058 2.09679 A76 3.13695 0.00040 0.00330 0.00541 0.00871 3.14566 A77 3.14283 -0.00007 -0.00084 -0.00044 -0.00128 3.14155 D1 0.01445 -0.00020 -0.00467 0.00333 -0.00133 0.01311 D2 3.13108 -0.00014 -0.00170 -0.00005 -0.00176 3.12932 D3 -0.01401 0.00021 0.00434 -0.00254 0.00180 -0.01221 D4 3.13510 0.00006 0.00158 -0.00095 0.00064 3.13574 D5 -0.79971 -0.00034 -0.00037 -0.00643 -0.00680 -0.80651 D6 1.75593 -0.00014 0.00264 -0.01275 -0.01012 1.74581 D7 2.97634 -0.00042 0.00200 -0.01203 -0.01002 2.96632 D8 -0.00766 -0.00006 -0.00065 0.00015 -0.00050 -0.00815 D9 3.13325 0.00004 0.00119 -0.00112 0.00008 3.13332 D10 0.00881 -0.00006 -0.00149 0.00138 -0.00011 0.00870 D11 -3.13456 0.00010 0.00317 -0.00502 -0.00184 -3.13641 D12 0.00240 -0.00016 -0.00322 0.00235 -0.00087 0.00153 D13 3.12665 -0.00007 -0.00163 0.00146 -0.00016 3.12649 D14 0.00335 0.00014 0.00240 -0.00154 0.00086 0.00422 D15 -3.13757 0.00004 0.00060 -0.00030 0.00030 -3.13726 D16 -0.00742 0.00014 0.00308 -0.00246 0.00063 -0.00679 D17 3.13587 -0.00001 -0.00136 0.00364 0.00228 3.13816 D18 -3.12926 0.00007 0.00131 -0.00148 -0.00016 -3.12942 D19 0.01404 -0.00008 -0.00313 0.00462 0.00149 0.01553 D20 -0.88324 0.00049 -0.00114 0.01385 0.01272 -0.87053 D21 -3.03568 -0.00001 -0.00458 0.01322 0.00864 -3.02704 D22 1.17899 -0.00018 -0.00540 0.01412 0.00872 1.18771 D23 2.23679 0.00059 0.00081 0.01280 0.01361 2.25040 D24 0.08436 0.00008 -0.00263 0.01217 0.00954 0.09389 D25 -1.98415 -0.00009 -0.00346 0.01307 0.00961 -1.97454 D26 -0.01063 0.00013 0.00362 -0.00314 0.00047 -0.01015 D27 -3.12878 0.00006 0.00082 0.00006 0.00088 -3.12790 D28 -0.00057 0.00004 -0.00015 0.00112 0.00097 0.00041 D29 -3.13922 -0.00001 -0.00125 0.00153 0.00028 -3.13894 D30 1.15794 -0.00108 -0.01236 -0.01741 -0.02977 1.12817 D31 -1.35183 -0.00095 -0.01331 -0.01343 -0.02674 -1.37858 D32 -2.65852 -0.00109 -0.01518 -0.01199 -0.02717 -2.68570 D33 -3.01572 -0.00023 -0.00838 -0.01619 -0.02457 -3.04029 D34 0.75769 -0.00010 -0.00933 -0.01221 -0.02154 0.73615 D35 -0.54900 -0.00025 -0.01121 -0.01077 -0.02198 -0.57097 D36 -0.92139 -0.00002 -0.00712 -0.01778 -0.02490 -0.94629 D37 2.85202 0.00011 -0.00807 -0.01380 -0.02187 2.83015 D38 1.54533 -0.00003 -0.00994 -0.01236 -0.02230 1.52302 D39 -0.04061 0.00015 -0.00068 0.00070 0.00002 -0.04059 D40 -2.56105 -0.00015 -0.00290 -0.00158 -0.00448 -2.56553 D41 2.45838 -0.00050 -0.00049 -0.00280 -0.00329 2.45509 D42 -0.06206 -0.00080 -0.00271 -0.00507 -0.00779 -0.06985 D43 0.10169 -0.00008 0.00166 -0.00309 -0.00144 0.10025 D44 2.66641 -0.00015 0.00037 0.00028 0.00066 2.66707 D45 -2.35456 0.00061 0.00580 -0.00957 -0.00378 -2.35833 D46 0.21016 0.00054 0.00451 -0.00620 -0.00168 0.20848 D47 -2.88341 -0.00033 -0.00350 0.00463 0.00113 -2.88227 D48 0.27046 -0.00030 -0.00319 0.00408 0.00089 0.27134 D49 -0.29164 0.00031 0.00009 0.00573 0.00582 -0.28583 D50 2.86222 0.00034 0.00040 0.00518 0.00557 2.86779 D51 2.27937 0.00004 -0.00384 0.00707 0.00323 2.28260 D52 -0.84996 0.00007 -0.00353 0.00653 0.00299 -0.84697 D53 0.08966 -0.00033 0.00097 -0.00944 -0.00847 0.08119 D54 3.07559 -0.00012 0.00174 -0.00204 -0.00030 3.07529 D55 -2.46234 -0.00038 -0.00082 -0.01113 -0.01195 -2.47429 D56 0.52359 -0.00017 -0.00005 -0.00373 -0.00378 0.51981 D57 1.25852 -0.00008 0.00256 -0.01268 -0.01011 1.24840 D58 -2.03874 0.00013 0.00333 -0.00528 -0.00194 -2.04068 D59 -0.19370 -0.00037 -0.00144 -0.00251 -0.00395 -0.19765 D60 -2.55560 -0.00014 -0.00136 -0.00065 -0.00201 -2.55761 D61 2.32242 -0.00068 -0.00547 -0.00020 -0.00567 2.31675 D62 -0.03949 -0.00044 -0.00539 0.00166 -0.00373 -0.04322 D63 3.13381 0.00006 -0.00057 0.00125 0.00067 3.13449 D64 -0.19723 -0.00006 -0.00176 0.00114 -0.00062 -0.19786 D65 -0.02019 0.00002 -0.00088 0.00180 0.00092 -0.01927 D66 2.93194 -0.00009 -0.00207 0.00169 -0.00038 2.93157 D67 -2.82603 -0.00019 0.00128 -0.00812 -0.00684 -2.83288 D68 0.50581 -0.00007 0.00430 -0.01190 -0.00760 0.49822 D69 0.50105 -0.00008 0.00235 -0.00783 -0.00548 0.49557 D70 -2.45029 0.00004 0.00537 -0.01160 -0.00623 -2.45652 D71 -0.27345 0.00027 -0.00202 0.00941 0.00739 -0.26606 D72 2.66414 0.00016 -0.00532 0.01363 0.00830 2.67244 D73 2.72994 0.00029 0.00169 0.00447 0.00616 2.73610 D74 -0.25001 -0.00011 0.00067 -0.00318 -0.00250 -0.25251 D75 -0.12679 0.00003 -0.00542 0.01174 0.00631 -0.12047 D76 2.98837 0.00011 -0.00228 0.00816 0.00587 2.99425 D77 1.20606 0.00008 -0.00540 0.01278 0.00738 1.21344 D78 -1.96197 0.00016 -0.00226 0.00920 0.00694 -1.95502 D79 -2.71613 -0.00008 -0.00469 0.00937 0.00468 -2.71145 D80 0.39903 0.00000 -0.00155 0.00579 0.00424 0.40327 D81 0.01144 -0.00019 -0.00336 0.00140 -0.00196 0.00948 D82 -3.13336 -0.00013 -0.00216 0.00096 -0.00120 -3.13456 D83 -3.13848 -0.00002 -0.00031 -0.00038 -0.00068 -3.13916 D84 -0.00009 0.00003 0.00089 -0.00082 0.00007 -0.00002 D85 -3.10251 0.00000 0.00232 -0.00466 -0.00234 -3.10485 D86 0.03913 0.00000 0.00234 -0.00474 -0.00240 0.03673 D87 0.04243 -0.00005 0.00106 -0.00420 -0.00313 0.03929 D88 -3.09912 -0.00005 0.00109 -0.00428 -0.00319 -3.10231 D89 -3.13924 -0.00000 0.00000 -0.00008 -0.00008 -3.13932 D90 0.00479 -0.00000 0.00014 -0.00036 -0.00022 0.00457 D91 0.00231 -0.00000 -0.00002 -0.00001 -0.00003 0.00228 D92 -3.13685 -0.00000 0.00011 -0.00028 -0.00016 -3.13702 D93 3.14004 0.00000 0.00003 0.00002 0.00004 3.14008 D94 -0.00176 0.00001 0.00010 0.00002 0.00012 -0.00165 D95 -0.00151 0.00000 0.00005 -0.00006 -0.00001 -0.00152 D96 3.13987 0.00001 0.00012 -0.00006 0.00006 3.13994 D97 -0.00144 0.00000 -0.00003 0.00007 0.00003 -0.00140 D98 3.14157 0.00000 0.00005 -0.00007 -0.00002 3.14155 D99 3.13776 -0.00000 -0.00017 0.00033 0.00017 3.13793 D100 -0.00241 0.00000 -0.00008 0.00020 0.00011 -0.00230 D101 -0.00026 0.00000 0.00006 -0.00006 0.00000 -0.00026 D102 -3.14103 0.00000 0.00015 -0.00023 -0.00008 -3.14111 D103 3.13992 0.00000 -0.00002 0.00007 0.00005 3.13997 D104 -0.00085 0.00000 0.00007 -0.00010 -0.00003 -0.00088 D105 0.00105 -0.00000 -0.00004 -0.00000 -0.00004 0.00101 D106 -3.14102 -0.00001 -0.00012 0.00014 0.00002 -3.14100 D107 -3.14137 -0.00001 -0.00012 0.00017 0.00004 -3.14132 D108 -0.00025 -0.00001 -0.00021 0.00031 0.00010 -0.00015 D109 -0.00015 0.00000 -0.00002 0.00006 0.00004 -0.00011 D110 -3.14153 -0.00001 -0.00010 0.00006 -0.00003 -3.14156 D111 -3.14126 0.00000 0.00006 -0.00008 -0.00001 -3.14128 D112 0.00054 -0.00001 -0.00001 -0.00008 -0.00009 0.00045 Item Value Threshold Converged? Maximum Force 0.004900 0.000002 NO RMS Force 0.000499 0.000001 NO Maximum Displacement 0.126087 0.000006 NO RMS Displacement 0.021698 0.000004 NO Predicted change in Energy=-9.590313D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.680951 5.306525 7.289413 2 9 0 -1.142856 7.904721 3.767961 3 9 0 3.809628 9.717383 3.886483 4 8 0 3.133637 5.693194 4.875861 5 1 0 3.386408 5.438371 3.963860 6 7 0 5.366868 7.343151 0.978069 7 7 0 4.536173 5.967923 2.551518 8 7 0 5.014389 7.100390 3.120407 9 7 0 2.007528 7.559156 8.467330 10 7 0 -0.407022 9.342044 15.464031 11 6 0 4.767848 6.163642 1.267946 12 6 0 5.498892 7.905957 2.166816 13 6 0 4.925829 7.284848 4.560325 14 6 0 3.518847 7.007388 5.051549 15 6 0 2.372750 8.055726 4.902130 16 6 0 1.032445 7.536056 4.541112 17 6 0 0.073407 8.369450 4.105290 18 6 0 0.266578 9.802240 4.220992 19 6 0 1.543912 10.223087 4.191311 20 6 0 2.581555 9.407626 4.360215 21 6 0 3.016053 7.638105 6.280217 22 6 0 2.264236 6.949169 7.348941 23 6 0 1.046045 5.504422 8.870006 24 6 0 1.314914 6.755055 9.346510 25 6 0 0.938921 7.294421 10.666525 26 6 0 0.273607 6.507660 11.613955 27 6 0 -0.075384 7.027640 12.847338 28 6 0 0.240611 8.354952 13.154874 29 6 0 0.906486 9.151071 12.218903 30 6 0 1.249793 8.619945 10.987650 31 6 0 -0.118390 8.898253 14.431896 32 1 0 4.494605 5.430748 0.522679 33 1 0 5.932082 8.871621 2.380139 34 1 0 0.832026 6.478466 4.643500 35 1 0 -0.584596 10.419538 4.500666 36 1 0 3.619063 8.443720 6.684368 37 1 0 0.522355 4.693249 9.352320 38 1 0 0.024230 5.476731 11.393678 39 1 0 -0.590272 6.410092 13.573605 40 1 0 1.151618 10.179224 12.457769 41 1 0 1.765595 9.229986 10.257413 42 1 0 5.253385 8.292879 4.794518 43 1 0 5.590251 6.570175 5.050913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208179 0.000000 3 F 5.963796 5.275120 0.000000 4 O 2.843421 4.940312 4.198801 0.000000 5 H 3.739688 5.160958 4.300587 0.980089 0.000000 6 N 7.587285 7.104601 4.064584 4.785652 4.057753 7 N 5.571121 6.122279 4.045794 2.728582 1.896601 8 N 5.631196 6.243231 2.981102 2.932414 2.474681 9 N 2.562906 5.668193 5.374911 4.201022 5.165296 10 N 9.352509 11.807007 12.327232 11.745625 12.723314 11 C 6.820678 6.649650 4.517078 3.988611 3.114859 12 C 6.897443 6.832019 3.015315 4.222520 3.712269 13 C 4.678773 6.151505 2.759926 2.417618 2.476906 14 C 3.358397 4.917751 2.964119 1.380709 1.913746 15 C 3.706186 3.697111 2.420178 2.482175 2.959459 16 C 3.597850 2.337865 3.591584 2.814818 3.205408 17 C 4.701526 1.345013 3.977957 4.137769 4.425743 18 C 5.623799 2.406724 3.559818 5.053032 5.370550 19 C 5.812882 3.573901 2.341395 4.849305 5.132254 20 C 5.119602 4.059646 1.352234 3.790474 4.069382 21 C 2.870059 4.866111 3.268504 2.401815 3.215820 22 C 1.744146 5.034359 4.694663 2.906794 3.873054 23 C 1.714801 6.048436 7.086743 4.510749 5.436168 24 C 2.542415 6.203433 6.694093 4.941862 5.915883 25 C 3.988386 7.231628 7.751172 6.396287 7.372980 26 C 4.703722 8.094305 9.084029 7.365122 8.328076 27 C 6.077622 9.183891 10.130398 8.696149 9.665711 28 C 6.765436 9.498991 10.024828 9.164966 10.142841 29 C 6.299222 8.784738 8.841842 8.416494 9.385089 30 C 4.984135 7.639386 7.627824 7.033398 8.001322 31 C 8.194706 10.759003 11.282998 10.590839 11.568672 32 H 7.329445 6.959408 5.491777 4.568513 3.615230 33 H 7.408306 7.274318 2.736640 4.915519 4.558052 34 H 3.015788 2.588615 4.464277 2.442961 2.840524 35 H 6.249217 2.678211 4.492154 6.025309 6.392891 36 H 3.736891 5.609975 3.080047 3.327421 4.060470 37 H 2.444184 6.653686 8.119326 5.278007 6.147642 38 H 4.429299 8.087570 9.416493 7.224763 8.155238 39 H 6.772546 9.934280 11.141706 9.488529 10.445354 40 H 7.122871 9.270962 8.985837 9.029850 9.980804 41 H 4.920339 7.233837 6.708530 6.583428 7.524107 42 H 5.282528 6.489714 2.222200 3.355341 3.510529 43 H 4.678709 6.982958 3.798872 2.614324 2.705473 6 7 8 9 10 6 N 0.000000 7 N 2.248788 0.000000 8 N 2.184671 1.354551 0.000000 9 N 8.211020 6.627436 6.151525 0.000000 10 N 15.721847 14.232107 13.666813 7.613315 0.000000 11 C 1.354288 1.318914 2.090429 7.835685 15.440543 12 C 1.321855 2.197908 1.339036 7.211544 14.620468 13 C 3.609774 2.433398 1.454383 4.884303 12.311059 14 C 4.485661 2.892334 2.444301 3.775724 11.370262 15 C 4.987059 3.816372 3.326478 3.618097 10.997068 16 C 5.614242 4.323614 4.250186 4.045555 11.164400 17 C 6.233259 5.300738 5.195556 4.839917 11.410423 18 C 6.525076 5.976502 5.572520 5.108202 11.272598 19 C 5.764889 5.454262 4.789810 5.059230 11.474171 20 C 4.843442 4.350112 3.574792 4.540347 11.499158 21 C 5.807417 4.359297 3.777152 2.409735 9.948030 22 C 7.097151 5.398130 5.046454 1.299530 8.872213 23 C 9.183305 7.233195 7.166083 2.304024 7.766590 24 C 9.316383 7.560953 7.250499 1.378133 6.861606 25 C 10.652477 8.975141 8.578519 2.459362 5.387058 26 C 11.822073 10.029384 9.745086 3.743444 4.829086 27 C 13.061286 11.331080 10.978355 4.879088 3.509064 28 C 13.250541 11.686784 11.182728 5.072313 2.593451 29 C 12.227834 10.805804 10.191309 4.221467 3.506085 30 C 10.898266 9.434078 8.852950 2.837507 4.827469 31 C 14.612045 13.091798 12.550996 6.472152 1.159984 32 H 2.150700 2.099160 3.131465 8.592622 16.203956 33 H 2.149765 3.226360 2.127773 7.360611 14.546264 34 H 5.894731 4.284595 4.494303 4.143836 11.261404 35 H 7.569198 7.059627 6.653607 5.534919 11.017618 36 H 6.068601 4.904193 4.056265 2.560948 9.700456 37 H 10.030920 7.999152 8.050431 3.346994 7.734860 38 H 11.853785 9.938949 9.797192 4.102862 5.629778 39 H 13.964442 12.163978 11.880996 5.843197 3.493371 40 H 12.553691 11.283797 10.563453 4.849839 3.488243 41 H 10.130919 8.814645 8.125681 2.460610 5.642845 42 H 3.934481 3.309209 2.069250 4.956157 12.123509 43 H 4.151560 2.778626 2.083170 5.048355 12.332217 11 12 13 14 15 11 C 0.000000 12 C 2.092381 0.000000 13 C 3.481640 2.538318 0.000000 14 C 4.072783 3.612435 1.515877 0.000000 15 C 4.745921 4.156577 2.688735 1.560409 0.000000 16 C 5.152705 5.071810 3.901527 2.592726 1.482164 17 C 5.912181 5.779999 4.992936 3.823829 2.453641 18 C 6.497792 5.932338 5.306696 4.367868 2.819614 19 C 5.951380 5.010942 4.495195 3.870542 2.426868 20 C 4.986525 3.946753 3.168888 2.667883 1.471362 21 C 5.510507 4.812099 2.594236 1.469772 1.577139 22 C 6.622961 6.183272 3.869513 2.618290 2.687588 23 C 8.489858 8.398093 6.065970 4.791061 4.900340 24 C 8.805437 8.389175 6.018884 4.834013 4.750082 25 C 10.211397 9.665007 7.292545 6.185981 5.988631 26 C 11.285231 10.886104 8.485334 7.338016 7.200799 27 C 12.581165 12.079633 9.682607 8.584476 8.377151 28 C 12.907237 12.189690 9.846962 8.844582 8.528971 29 C 11.989925 11.121374 8.848261 7.924063 7.542207 30 C 10.624630 9.816910 7.523711 6.556389 6.213930 31 C 14.305348 13.526666 11.202461 10.236980 9.885953 32 H 1.080379 3.136629 4.463880 4.893727 5.529229 33 H 3.150487 1.079661 2.878125 4.054073 4.437901 34 H 5.194629 5.472781 4.173295 2.768622 2.220016 35 H 7.563847 6.983822 6.339923 5.365117 3.807188 36 H 5.987995 4.922521 2.749942 2.176968 2.209119 37 H 9.248965 9.312297 7.005011 5.729819 5.876598 38 H 11.202866 11.000365 8.601725 7.401206 7.369326 39 H 13.423838 13.016541 10.603386 9.479823 9.310322 40 H 12.426349 11.400449 9.219095 8.397405 7.942801 41 H 9.961250 9.008235 6.799077 5.925778 5.516029 42 H 4.148025 2.667358 1.085480 2.174207 2.892383 43 H 3.892615 3.179728 1.092196 2.117043 3.547014 16 17 18 19 20 16 C 0.000000 17 C 1.343220 0.000000 18 C 2.413425 1.450375 0.000000 19 C 2.757552 2.367647 1.345204 0.000000 20 C 2.436235 2.726462 2.352492 1.330491 0.000000 21 C 2.640000 3.731532 4.059988 3.634949 2.646961 22 C 3.121802 4.163917 4.681316 4.605217 3.882935 23 C 4.781949 5.644194 6.379039 6.663621 6.158815 24 C 4.876639 5.622989 6.054361 6.217376 5.788234 25 C 6.130890 6.704820 6.948820 7.132425 6.850798 26 C 7.187388 7.738630 8.093838 8.397244 8.145746 27 C 8.395187 8.845677 9.068032 9.368020 9.206244 28 C 8.688757 9.051141 9.050391 9.248458 9.161560 29 C 7.846822 8.193636 8.049851 8.123901 8.039320 30 C 6.540635 6.986667 6.939178 6.989047 6.805654 31 C 10.050254 10.341915 10.258068 10.458872 10.439728 32 H 5.706722 6.404534 7.117842 6.718033 5.848248 33 H 5.519057 6.128001 6.029322 4.935873 3.928618 34 H 1.081271 2.107366 3.397899 3.838416 3.423606 35 H 3.306195 2.189098 1.088013 2.159824 3.326891 36 H 3.479654 4.385069 4.376409 3.699693 2.721622 37 H 5.611547 6.422409 7.245532 7.632738 7.168456 38 H 7.225993 7.841610 8.379510 8.758505 8.453488 39 H 9.245914 9.691674 9.985601 10.349932 10.194717 40 H 8.347095 8.614042 8.292763 8.275877 8.258963 41 H 6.006913 6.438372 6.246031 6.150852 5.956030 42 H 4.295734 5.226191 5.241693 4.224897 2.927449 43 H 4.686834 5.879384 6.283033 5.518654 4.192904 21 22 23 24 25 21 C 0.000000 22 C 1.477170 0.000000 23 C 3.891084 2.425886 0.000000 24 C 3.616049 2.220175 1.365075 0.000000 25 C 4.865418 3.589154 2.538317 1.474695 0.000000 26 C 6.103087 4.727355 3.021987 2.507355 1.399735 27 C 7.284005 5.975982 4.404200 3.776642 2.419904 28 C 7.448346 6.307151 5.209064 4.268188 2.793608 29 C 6.481307 5.514381 4.953044 3.762758 2.420347 30 C 5.122852 4.130471 3.772587 2.485034 1.398849 31 C 8.823978 7.722959 6.618808 5.701649 4.227080 32 H 6.340961 7.340163 9.031935 9.472287 10.909344 33 H 5.023485 6.468223 8.793734 8.621394 9.802215 34 H 2.965397 3.097128 4.342571 4.735820 6.078984 35 H 4.885473 5.317140 6.775580 6.365437 7.078508 36 H 1.084424 2.123887 4.476261 3.904830 4.935750 37 H 4.932395 3.483799 1.079296 2.208898 2.943936 38 H 6.306348 4.852381 2.722829 2.736946 2.160881 39 H 8.228433 6.869153 5.061780 4.649415 3.401703 40 H 6.935096 6.145836 5.893807 4.629420 3.402335 41 H 4.462714 3.729608 4.040109 2.675470 2.144103 42 H 2.764360 4.155195 6.487434 6.212656 7.354725 43 H 3.046007 4.060411 6.030846 6.063402 7.327653 26 27 28 29 30 26 C 0.000000 27 C 1.383260 0.000000 28 C 2.405828 1.398638 0.000000 29 C 2.784622 2.422387 1.397583 0.000000 30 C 2.409761 2.783877 2.405313 1.384175 0.000000 31 C 3.716098 2.451910 1.433472 2.451861 3.716479 32 H 11.916080 13.241303 13.646237 12.787379 11.411196 33 H 11.084675 12.208693 12.196504 11.051515 9.801858 34 H 6.992849 8.272119 8.735815 8.033374 6.708853 35 H 8.163222 9.023924 8.935257 7.962633 6.977427 36 H 6.264283 7.323690 7.299950 6.203991 4.915560 37 H 2.910147 4.245213 5.286480 5.313853 4.315370 38 H 1.083294 2.127997 3.381241 3.867835 3.398038 39 H 2.143836 1.083485 2.155965 3.404184 3.867358 40 H 3.868243 3.404376 2.154961 1.083626 2.145283 41 H 3.387816 3.866167 3.389181 2.142835 1.082334 42 H 8.630754 9.738816 9.748195 8.646012 7.381775 43 H 8.446545 9.648469 9.873108 8.943085 7.634525 31 32 33 34 35 31 C 0.000000 32 H 15.058872 0.000000 33 H 13.485317 4.166066 0.000000 34 H 10.127752 5.611895 6.071291 0.000000 35 H 10.057882 8.155408 7.025652 4.190377 0.000000 36 H 8.613904 6.914549 4.905053 3.974285 5.132559 37 H 6.625308 9.710058 9.763977 5.045382 7.586453 38 H 4.577982 11.754360 11.299199 6.871748 8.503860 39 H 2.674001 14.040718 13.186884 9.042919 9.919370 40 H 2.674132 13.272903 11.230374 8.652199 8.147864 41 H 4.591923 10.800312 8.918491 6.321268 6.330764 42 H 11.049955 5.197707 2.573868 4.781561 6.220213 43 H 11.225479 4.796211 3.542109 4.776516 7.297198 36 37 38 39 40 36 H 0.000000 37 H 5.547396 0.000000 38 H 6.625968 2.242569 0.000000 39 H 8.325607 4.690920 2.449664 0.000000 40 H 6.514017 6.335275 4.951438 4.299492 0.000000 41 H 4.101245 4.790284 4.290732 4.949651 2.473780 42 H 2.503057 7.490897 8.878269 10.712870 8.894279 43 H 3.172369 6.907136 8.509223 10.529044 9.358858 41 42 43 41 H 0.000000 42 H 6.548745 0.000000 43 H 6.986432 1.773958 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3187411 0.0636802 0.0614980 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2275047583 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-980.chk" B after Tr= -0.009025 0.012062 -0.006572 Rot= 1.000000 -0.000285 0.000124 0.000460 Ang= -0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2484. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1772 1278. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 245. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2533 1379. Error on total polarization charges = 0.00950 SCF Done: E(RCAM-B3LYP) = -1754.11759311 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 -0.000070116 -0.000015492 -0.000414911 2 9 0.000536242 0.000273936 0.000215547 3 9 0.000538679 0.000567155 -0.000404665 4 8 -0.000005079 0.000883986 0.001441413 5 1 0.000393034 -0.000626307 -0.001152419 6 7 -0.000280777 -0.000364231 0.001015045 7 7 0.000221074 0.000060288 -0.000523625 8 7 -0.000446802 0.000366623 0.001441712 9 7 -0.000302651 -0.000385560 -0.000221658 10 7 0.001477539 -0.002508837 -0.005446510 11 6 0.000101755 0.000449998 -0.000662436 12 6 0.000435840 -0.000341946 -0.000965051 13 6 0.000267274 -0.000335185 0.000111727 14 6 -0.000608737 -0.000634716 -0.000235013 15 6 -0.000594282 0.000691747 -0.000394943 16 6 0.000330779 -0.000444126 0.000149151 17 6 -0.000743261 0.000398651 -0.000251814 18 6 0.000404122 -0.001120322 -0.000046317 19 6 0.000187320 0.000867463 -0.000116672 20 6 -0.001012189 -0.000435564 0.000421936 21 6 0.000443511 -0.000200379 0.000160116 22 6 0.000014071 -0.000130547 0.000529727 23 6 0.000425842 0.000190870 -0.000152928 24 6 -0.000034241 0.000365779 0.000094836 25 6 0.000002679 -0.000034384 -0.000005270 26 6 0.000166134 0.000556162 -0.000034295 27 6 0.000303066 0.000299833 -0.000470593 28 6 -0.000174084 -0.000001683 0.000416566 29 6 -0.000181059 -0.000702247 -0.000115886 30 6 -0.000015030 -0.000205990 -0.000031840 31 6 -0.001478318 0.002738759 0.005618727 32 1 -0.000007081 -0.000044838 -0.000165391 33 1 -0.000094133 0.000235236 -0.000097621 34 1 -0.000133862 -0.000050772 0.000097620 35 1 -0.000111388 0.000117885 -0.000039309 36 1 -0.000008246 0.000232583 0.000147565 37 1 -0.000076126 -0.000060378 0.000150768 38 1 -0.000025062 -0.000244528 -0.000161073 39 1 -0.000073568 0.000068648 0.000223780 40 1 -0.000047061 0.000098779 0.000179145 41 1 0.000061976 -0.000064111 -0.000244270 42 1 -0.000109215 -0.000135653 -0.000073158 43 1 0.000321431 -0.000376588 0.000012288 ------------------------------------------------------------------- Cartesian Forces: Max 0.005618727 RMS 0.000887763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006173732 RMS 0.000475940 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= -6.08D-05 DEPred=-9.59D-05 R= 6.34D-01 TightC=F SS= 1.41D+00 RLast= 8.89D-02 DXNew= 5.0454D-01 2.6682D-01 Trust test= 6.34D-01 RLast= 8.89D-02 DXMaxT set to 3.00D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00637 0.01002 0.01055 0.01102 0.01181 Eigenvalues --- 0.01440 0.01585 0.01605 0.01633 0.01643 Eigenvalues --- 0.01738 0.01782 0.01803 0.01878 0.02003 Eigenvalues --- 0.02049 0.02116 0.02118 0.02123 0.02173 Eigenvalues --- 0.02178 0.02208 0.02209 0.02230 0.02235 Eigenvalues --- 0.02240 0.02262 0.02309 0.02397 0.02464 Eigenvalues --- 0.02515 0.02527 0.02571 0.02597 0.02719 Eigenvalues --- 0.02758 0.02929 0.04568 0.05076 0.05460 Eigenvalues --- 0.06492 0.09157 0.09233 0.11411 0.12661 Eigenvalues --- 0.12911 0.15765 0.15929 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16087 Eigenvalues --- 0.16170 0.17361 0.18054 0.20452 0.20701 Eigenvalues --- 0.22013 0.22404 0.23032 0.23122 0.23320 Eigenvalues --- 0.23492 0.23813 0.24244 0.24408 0.24551 Eigenvalues --- 0.24633 0.24985 0.24996 0.25000 0.25000 Eigenvalues --- 0.25618 0.29135 0.30280 0.30426 0.30830 Eigenvalues --- 0.32156 0.33281 0.33325 0.34474 0.34881 Eigenvalues --- 0.35005 0.35219 0.35256 0.35366 0.35404 Eigenvalues --- 0.35455 0.35474 0.35629 0.35698 0.35807 Eigenvalues --- 0.35898 0.35987 0.36046 0.37209 0.40349 Eigenvalues --- 0.41184 0.42131 0.42748 0.45997 0.46133 Eigenvalues --- 0.47034 0.47918 0.48121 0.48488 0.48731 Eigenvalues --- 0.49870 0.51124 0.51658 0.52267 0.54216 Eigenvalues --- 0.55057 0.55257 0.57129 0.58578 0.60041 Eigenvalues --- 0.62238 0.64970 1.66092 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-7.56488707D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.93605 0.41214 -0.34820 Iteration 1 RMS(Cart)= 0.01156462 RMS(Int)= 0.00004360 Iteration 2 RMS(Cart)= 0.00008253 RMS(Int)= 0.00000252 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29596 -0.00010 -0.00008 -0.00014 -0.00021 3.29574 R2 3.24050 0.00023 -0.00029 0.00057 0.00028 3.24078 R3 2.54171 -0.00063 0.00081 -0.00097 -0.00016 2.54154 R4 2.55535 0.00076 -0.00065 0.00095 0.00030 2.55565 R5 1.85210 0.00134 -0.00042 0.00141 0.00099 1.85309 R6 2.60916 -0.00039 -0.00019 -0.00031 -0.00050 2.60866 R7 2.55923 -0.00073 0.00019 -0.00077 -0.00058 2.55866 R8 2.49794 -0.00059 0.00059 -0.00097 -0.00038 2.49757 R9 2.55973 0.00046 -0.00050 0.00055 0.00005 2.55978 R10 2.49239 0.00029 -0.00001 0.00024 0.00023 2.49262 R11 2.53041 0.00056 -0.00053 0.00087 0.00034 2.53075 R12 2.74839 -0.00009 0.00070 -0.00084 -0.00014 2.74825 R13 2.45576 -0.00040 0.00028 -0.00047 -0.00019 2.45557 R14 2.60429 -0.00051 0.00009 -0.00073 -0.00064 2.60365 R15 2.19205 -0.00617 0.00131 -0.00326 -0.00195 2.19010 R16 2.04162 0.00015 -0.00014 0.00028 0.00013 2.04175 R17 2.04026 0.00015 -0.00007 0.00022 0.00015 2.04041 R18 2.86459 0.00026 -0.00005 0.00027 0.00022 2.86481 R19 2.05126 -0.00017 0.00006 -0.00023 -0.00017 2.05109 R20 2.06395 0.00045 -0.00024 0.00082 0.00058 2.06453 R21 2.94875 0.00067 0.00029 0.00200 0.00229 2.95103 R22 2.77747 0.00010 -0.00053 0.00026 -0.00028 2.77718 R23 2.80088 -0.00003 -0.00075 0.00039 -0.00036 2.80052 R24 2.78047 0.00049 -0.00154 0.00172 0.00019 2.78066 R25 2.98036 0.00032 0.00064 0.00032 0.00097 2.98133 R26 2.53832 0.00017 -0.00006 0.00017 0.00011 2.53843 R27 2.04331 0.00008 -0.00011 0.00019 0.00008 2.04338 R28 2.74081 -0.00050 -0.00042 -0.00064 -0.00105 2.73976 R29 2.54207 0.00002 0.00101 -0.00049 0.00051 2.54258 R30 2.05605 0.00014 -0.00007 0.00025 0.00018 2.05623 R31 2.51426 -0.00001 0.00108 -0.00051 0.00058 2.51484 R32 2.79145 -0.00004 -0.00005 -0.00003 -0.00008 2.79137 R33 2.04927 0.00022 -0.00014 0.00041 0.00027 2.04954 R34 2.57962 0.00003 0.00006 0.00005 0.00010 2.57972 R35 2.03957 0.00015 -0.00014 0.00028 0.00014 2.03972 R36 2.78677 -0.00007 0.00010 -0.00014 -0.00004 2.78673 R37 2.64512 -0.00032 0.00019 -0.00048 -0.00029 2.64483 R38 2.64344 -0.00037 0.00005 -0.00055 -0.00050 2.64294 R39 2.61398 0.00017 0.00002 0.00023 0.00026 2.61424 R40 2.04713 0.00027 -0.00024 0.00054 0.00030 2.04743 R41 2.64304 -0.00023 0.00008 -0.00037 -0.00029 2.64275 R42 2.04749 0.00015 -0.00015 0.00029 0.00015 2.04764 R43 2.64105 -0.00019 0.00007 -0.00027 -0.00020 2.64085 R44 2.70887 0.00024 -0.00017 0.00042 0.00025 2.70912 R45 2.61571 0.00023 0.00003 0.00032 0.00035 2.61606 R46 2.04776 0.00012 -0.00015 0.00025 0.00010 2.04785 R47 2.04532 0.00016 -0.00009 0.00031 0.00021 2.04553 A1 1.55447 -0.00034 0.00009 -0.00078 -0.00070 1.55377 A2 1.86913 0.00046 -0.00027 0.00120 0.00093 1.87006 A3 1.79518 0.00050 -0.00099 0.00089 -0.00009 1.79509 A4 1.79533 0.00028 -0.00030 0.00043 0.00013 1.79546 A5 1.90882 -0.00068 0.00019 -0.00078 -0.00059 1.90822 A6 2.09479 0.00100 0.00117 -0.00007 0.00109 2.09589 A7 2.27943 -0.00031 -0.00137 0.00088 -0.00049 2.27894 A8 1.95458 0.00020 -0.00028 0.00039 0.00010 1.95468 A9 1.99901 -0.00026 0.00064 -0.00053 0.00011 1.99912 A10 2.15920 0.00004 -0.00020 -0.00011 -0.00032 2.15889 A11 2.12497 0.00022 -0.00044 0.00065 0.00021 2.12518 A12 1.92640 0.00016 0.00046 -0.00000 0.00045 1.92685 A13 2.21252 -0.00020 -0.00011 -0.00059 -0.00071 2.21181 A14 2.14427 0.00003 -0.00034 0.00061 0.00026 2.14453 A15 1.93278 0.00060 0.00118 -0.00029 0.00089 1.93367 A16 1.88916 -0.00047 -0.00209 0.00086 -0.00123 1.88792 A17 1.90147 -0.00002 0.00201 -0.00183 0.00018 1.90165 A18 1.96075 -0.00021 -0.00143 0.00077 -0.00065 1.96010 A19 1.87477 -0.00003 0.00083 -0.00018 0.00065 1.87541 A20 1.90411 0.00013 -0.00037 0.00058 0.00021 1.90431 A21 1.97353 -0.00011 0.00203 -0.00253 -0.00051 1.97303 A22 2.00685 -0.00000 0.00040 0.00022 0.00062 2.00747 A23 2.00356 0.00011 -0.00025 -0.00004 -0.00030 2.00326 A24 2.12671 0.00025 -0.00287 0.00452 0.00165 2.12836 A25 2.10582 -0.00017 -0.00064 -0.00057 -0.00121 2.10461 A26 2.03975 -0.00031 0.00102 -0.00237 -0.00134 2.03841 A27 2.15115 0.00041 -0.00253 0.00459 0.00207 2.15322 A28 1.93989 -0.00002 0.00045 0.00010 0.00055 1.94044 A29 2.08156 -0.00007 -0.00010 -0.00061 -0.00070 2.08086 A30 2.10277 0.00009 0.00106 -0.00159 -0.00053 2.10224 A31 2.10266 -0.00016 -0.00060 0.00021 -0.00039 2.10227 A32 2.08001 0.00017 0.00024 0.00024 0.00049 2.08049 A33 2.10046 -0.00001 0.00036 -0.00046 -0.00010 2.10036 A34 2.10905 0.00004 -0.00046 0.00009 -0.00036 2.10869 A35 2.07348 -0.00009 0.00002 -0.00044 -0.00041 2.07306 A36 2.08512 0.00005 0.00057 -0.00006 0.00051 2.08563 A37 2.01946 0.00050 0.00099 0.00093 0.00191 2.02137 A38 2.06780 -0.00022 -0.00026 -0.00051 -0.00077 2.06703 A39 2.17855 -0.00026 -0.00037 -0.00066 -0.00104 2.17751 A40 2.14838 -0.00051 -0.00232 0.00011 -0.00221 2.14617 A41 2.05826 0.00047 -0.00162 0.00220 0.00058 2.05884 A42 2.12165 -0.00066 0.00008 -0.00194 -0.00186 2.11979 A43 2.09349 0.00020 0.00140 0.00015 0.00154 2.09503 A44 2.18803 -0.00029 -0.00006 0.00030 0.00024 2.18827 A45 2.02653 0.00032 -0.00039 0.00102 0.00063 2.02716 A46 2.15086 -0.00018 -0.00026 -0.00028 -0.00055 2.15032 A47 1.93451 0.00012 -0.00050 -0.00031 -0.00081 1.93370 A48 1.93891 -0.00004 0.00068 -0.00088 -0.00020 1.93871 A49 1.98820 0.00020 0.00004 0.00051 0.00055 1.98874 A50 2.19538 0.00012 -0.00030 0.00047 0.00017 2.19555 A51 2.09933 -0.00032 0.00022 -0.00090 -0.00068 2.09865 A52 1.93323 0.00016 -0.00005 0.00067 0.00061 1.93384 A53 2.09997 0.00002 -0.00047 0.00020 -0.00027 2.09970 A54 2.24996 -0.00018 0.00051 -0.00083 -0.00033 2.24963 A55 1.99419 -0.00022 0.00016 -0.00066 -0.00050 1.99369 A56 2.07804 -0.00014 0.00015 -0.00041 -0.00026 2.07778 A57 2.21095 0.00037 -0.00031 0.00107 0.00076 2.21171 A58 2.11938 0.00030 -0.00027 0.00087 0.00061 2.11998 A59 2.08909 -0.00014 0.00014 -0.00038 -0.00025 2.08885 A60 2.07472 -0.00016 0.00013 -0.00049 -0.00036 2.07436 A61 2.10849 0.00011 -0.00009 0.00031 0.00022 2.10871 A62 2.10214 -0.00017 0.00027 -0.00066 -0.00039 2.10175 A63 2.07255 0.00006 -0.00018 0.00035 0.00017 2.07272 A64 2.08955 0.00022 -0.00026 0.00065 0.00039 2.08994 A65 2.09823 0.00009 -0.00024 0.00058 0.00035 2.09858 A66 2.09541 -0.00031 0.00050 -0.00124 -0.00074 2.09467 A67 2.09552 -0.00048 0.00054 -0.00139 -0.00085 2.09468 A68 2.09322 0.00027 -0.00016 0.00062 0.00046 2.09369 A69 2.09444 0.00021 -0.00039 0.00077 0.00038 2.09482 A70 2.08899 0.00033 -0.00046 0.00106 0.00060 2.08959 A71 2.09513 -0.00034 0.00056 -0.00130 -0.00075 2.09438 A72 2.09907 0.00001 -0.00010 0.00025 0.00015 2.09922 A73 2.10910 -0.00002 0.00014 -0.00014 -0.00000 2.10910 A74 2.07729 -0.00020 0.00039 -0.00090 -0.00051 2.07678 A75 2.09679 0.00022 -0.00052 0.00104 0.00052 2.09731 A76 3.14566 -0.00036 -0.00263 -0.00425 -0.00688 3.13878 A77 3.14155 0.00002 0.00061 -0.00055 0.00006 3.14161 D1 0.01311 -0.00014 0.00302 -0.00679 -0.00377 0.00935 D2 3.12932 -0.00008 0.00118 -0.00324 -0.00205 3.12727 D3 -0.01221 0.00013 -0.00284 0.00666 0.00382 -0.00839 D4 3.13574 0.00004 -0.00104 0.00242 0.00138 3.13711 D5 -0.80651 -0.00010 0.00067 -0.00335 -0.00267 -0.80919 D6 1.74581 0.00020 -0.00101 0.00153 0.00052 1.74633 D7 2.96632 0.00019 -0.00062 0.00115 0.00053 2.96685 D8 -0.00815 -0.00003 0.00044 -0.00115 -0.00071 -0.00887 D9 3.13332 0.00002 -0.00076 0.00115 0.00040 3.13372 D10 0.00870 -0.00002 0.00094 -0.00144 -0.00050 0.00820 D11 -3.13641 0.00014 -0.00188 0.00385 0.00197 -3.13444 D12 0.00153 -0.00008 0.00208 -0.00388 -0.00180 -0.00028 D13 3.12649 -0.00007 0.00103 -0.00216 -0.00113 3.12537 D14 0.00422 0.00007 -0.00157 0.00314 0.00157 0.00579 D15 -3.13726 0.00002 -0.00040 0.00088 0.00048 -3.13678 D16 -0.00679 0.00007 -0.00198 0.00349 0.00151 -0.00529 D17 3.13816 -0.00008 0.00071 -0.00156 -0.00085 3.13731 D18 -3.12942 0.00004 -0.00082 0.00153 0.00071 -3.12871 D19 0.01553 -0.00011 0.00187 -0.00351 -0.00164 0.01389 D20 -0.87053 -0.00016 -0.00010 0.00255 0.00245 -0.86808 D21 -3.02704 0.00003 0.00233 0.00119 0.00352 -3.02352 D22 1.18771 0.00015 0.00284 0.00103 0.00387 1.19159 D23 2.25040 -0.00014 -0.00138 0.00467 0.00329 2.25370 D24 0.09389 0.00004 0.00105 0.00332 0.00437 0.09826 D25 -1.97454 0.00017 0.00156 0.00316 0.00472 -1.96982 D26 -0.01015 0.00010 -0.00231 0.00491 0.00260 -0.00755 D27 -3.12790 0.00004 -0.00057 0.00155 0.00098 -3.12692 D28 0.00041 0.00000 0.00003 0.00041 0.00045 0.00085 D29 -3.13894 -0.00002 0.00077 -0.00145 -0.00068 -3.13962 D30 1.12817 0.00058 0.00968 0.00396 0.01364 1.14181 D31 -1.37858 0.00036 0.01008 0.00058 0.01066 -1.36791 D32 -2.68570 0.00039 0.01129 -0.00068 0.01061 -2.67509 D33 -3.04029 0.00027 0.00684 0.00539 0.01224 -3.02805 D34 0.73615 0.00005 0.00725 0.00201 0.00926 0.74541 D35 -0.57097 0.00007 0.00846 0.00075 0.00921 -0.56176 D36 -0.94629 0.00028 0.00607 0.00645 0.01252 -0.93377 D37 2.83015 0.00006 0.00648 0.00307 0.00955 2.83969 D38 1.52302 0.00008 0.00768 0.00181 0.00949 1.53252 D39 -0.04059 0.00008 0.00043 -0.00071 -0.00028 -0.04087 D40 -2.56553 -0.00004 0.00211 -0.00482 -0.00271 -2.56824 D41 2.45509 0.00027 0.00052 0.00187 0.00238 2.45747 D42 -0.06985 0.00015 0.00220 -0.00225 -0.00004 -0.06989 D43 0.10025 0.00002 -0.00095 -0.00022 -0.00118 0.09908 D44 2.66707 0.00000 -0.00028 0.00042 0.00014 2.66721 D45 -2.35833 0.00030 -0.00340 0.00538 0.00198 -2.35635 D46 0.20848 0.00028 -0.00273 0.00603 0.00330 0.21178 D47 -2.88227 -0.00015 0.00213 -0.00167 0.00046 -2.88181 D48 0.27134 -0.00011 0.00195 -0.00066 0.00128 0.27263 D49 -0.28583 0.00012 -0.00043 0.00366 0.00323 -0.28260 D50 2.86779 0.00016 -0.00061 0.00466 0.00405 2.87185 D51 2.28260 0.00015 0.00221 -0.00023 0.00198 2.28458 D52 -0.84697 0.00019 0.00203 0.00077 0.00280 -0.84417 D53 0.08119 0.00001 -0.00007 -0.00246 -0.00253 0.07866 D54 3.07529 -0.00003 -0.00108 0.00037 -0.00070 3.07459 D55 -2.47429 -0.00000 0.00128 -0.00550 -0.00422 -2.47851 D56 0.51981 -0.00004 0.00027 -0.00266 -0.00239 0.51742 D57 1.24840 0.00003 -0.00096 -0.00193 -0.00289 1.24551 D58 -2.04068 -0.00002 -0.00197 0.00090 -0.00106 -2.04175 D59 -0.19765 -0.00019 0.00116 -0.00358 -0.00241 -0.20006 D60 -2.55761 -0.00006 0.00099 -0.00134 -0.00035 -2.55796 D61 2.31675 -0.00020 0.00380 -0.00724 -0.00344 2.31331 D62 -0.04322 -0.00006 0.00363 -0.00500 -0.00137 -0.04459 D63 3.13449 0.00007 0.00031 0.00063 0.00094 3.13543 D64 -0.19786 0.00003 0.00115 -0.00187 -0.00073 -0.19859 D65 -0.01927 0.00003 0.00049 -0.00038 0.00011 -0.01916 D66 2.93157 -0.00002 0.00133 -0.00288 -0.00156 2.93001 D67 -2.83288 0.00001 -0.00037 -0.00323 -0.00360 -2.83648 D68 0.49822 -0.00005 -0.00222 -0.00183 -0.00405 0.49416 D69 0.49557 0.00004 -0.00113 -0.00083 -0.00197 0.49360 D70 -2.45652 -0.00002 -0.00298 0.00057 -0.00242 -2.45894 D71 -0.26606 0.00004 0.00080 0.00199 0.00278 -0.26328 D72 2.67244 0.00011 0.00281 0.00053 0.00333 2.67577 D73 2.73610 0.00003 -0.00146 0.00309 0.00164 2.73774 D74 -0.25251 -0.00003 -0.00026 -0.00022 -0.00048 -0.25299 D75 -0.12047 0.00004 0.00301 -0.00035 0.00266 -0.11782 D76 2.99425 0.00011 0.00106 0.00343 0.00449 2.99874 D77 1.21344 0.00003 0.00292 0.00055 0.00347 1.21692 D78 -1.95502 0.00009 0.00098 0.00433 0.00531 -1.94972 D79 -2.71145 -0.00005 0.00265 -0.00148 0.00117 -2.71028 D80 0.40327 0.00002 0.00071 0.00230 0.00301 0.40628 D81 0.00948 -0.00011 0.00224 -0.00552 -0.00328 0.00620 D82 -3.13456 -0.00008 0.00144 -0.00349 -0.00205 -3.13661 D83 -3.13916 -0.00001 0.00024 -0.00080 -0.00057 -3.13973 D84 -0.00002 0.00002 -0.00057 0.00123 0.00066 0.00064 D85 -3.10485 -0.00001 -0.00131 0.00027 -0.00103 -3.10588 D86 0.03673 -0.00001 -0.00132 0.00027 -0.00105 0.03568 D87 0.03929 -0.00004 -0.00047 -0.00184 -0.00231 0.03698 D88 -3.10231 -0.00004 -0.00048 -0.00184 -0.00233 -3.10463 D89 -3.13932 -0.00001 0.00000 -0.00018 -0.00018 -3.13950 D90 0.00457 -0.00001 -0.00007 -0.00010 -0.00017 0.00439 D91 0.00228 -0.00001 0.00001 -0.00018 -0.00016 0.00212 D92 -3.13702 -0.00001 -0.00006 -0.00010 -0.00016 -3.13717 D93 3.14008 0.00001 -0.00002 0.00014 0.00012 3.14021 D94 -0.00165 0.00001 -0.00007 0.00034 0.00027 -0.00137 D95 -0.00152 0.00001 -0.00003 0.00014 0.00011 -0.00141 D96 3.13994 0.00001 -0.00008 0.00034 0.00026 3.14020 D97 -0.00140 0.00000 0.00002 0.00007 0.00009 -0.00132 D98 3.14155 0.00000 -0.00003 0.00009 0.00006 -3.14157 D99 3.13793 0.00000 0.00009 -0.00001 0.00008 3.13802 D100 -0.00230 0.00000 0.00005 0.00001 0.00006 -0.00224 D101 -0.00026 0.00000 -0.00004 0.00008 0.00004 -0.00022 D102 -3.14111 0.00000 -0.00009 0.00010 0.00001 -3.14110 D103 3.13997 0.00000 0.00001 0.00006 0.00007 3.14004 D104 -0.00088 0.00000 -0.00004 0.00008 0.00003 -0.00085 D105 0.00101 -0.00000 0.00002 -0.00012 -0.00009 0.00092 D106 -3.14100 -0.00001 0.00007 -0.00019 -0.00011 -3.14112 D107 -3.14132 -0.00000 0.00008 -0.00014 -0.00006 -3.14139 D108 -0.00015 -0.00000 0.00012 -0.00020 -0.00008 -0.00023 D109 -0.00011 0.00000 0.00001 0.00001 0.00002 -0.00009 D110 -3.14156 -0.00001 0.00006 -0.00020 -0.00013 3.14149 D111 -3.14128 0.00000 -0.00004 0.00008 0.00004 -3.14124 D112 0.00045 -0.00000 0.00001 -0.00013 -0.00011 0.00034 Item Value Threshold Converged? Maximum Force 0.006174 0.000002 NO RMS Force 0.000476 0.000001 NO Maximum Displacement 0.076001 0.000006 NO RMS Displacement 0.011564 0.000004 NO Predicted change in Energy=-3.759092D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.682093 5.299142 7.292559 2 9 0 -1.143473 7.899039 3.773372 3 9 0 3.809586 9.714799 3.892800 4 8 0 3.131664 5.683970 4.876868 5 1 0 3.383134 5.427303 3.964459 6 7 0 5.369773 7.368873 0.980590 7 7 0 4.526749 5.981637 2.536734 8 7 0 5.014207 7.102836 3.119984 9 7 0 2.007204 7.554620 8.466004 10 7 0 -0.411206 9.350620 15.458290 11 6 0 4.759712 6.191805 1.255556 12 6 0 5.506930 7.915225 2.176191 13 6 0 4.926861 7.271540 4.561834 14 6 0 3.518473 6.997575 5.051346 15 6 0 2.373061 8.048618 4.903044 16 6 0 1.032346 7.529344 4.543770 17 6 0 0.073599 8.363262 4.108133 18 6 0 0.266969 9.795523 4.223061 19 6 0 1.543939 10.218466 4.195288 20 6 0 2.581093 9.401793 4.363753 21 6 0 3.017911 7.628996 6.280385 22 6 0 2.265614 6.941665 7.349745 23 6 0 1.050078 5.499618 8.874143 24 6 0 1.315712 6.752319 9.347175 25 6 0 0.939004 7.295285 10.665488 26 6 0 0.273594 6.511740 11.615285 27 6 0 -0.075709 7.035552 12.847109 28 6 0 0.239813 8.363642 13.151046 29 6 0 0.905674 9.156401 12.212375 30 6 0 1.249443 8.621588 10.982642 31 6 0 -0.119458 8.910994 14.426408 32 1 0 4.480039 5.470966 0.500874 33 1 0 5.947855 8.874888 2.400843 34 1 0 0.830775 6.472095 4.647832 35 1 0 -0.585099 10.412704 4.500634 36 1 0 3.621764 8.434416 6.684052 37 1 0 0.528066 4.688713 9.358891 38 1 0 0.024345 5.479993 11.397933 39 1 0 -0.590715 6.420448 13.575480 40 1 0 1.150428 10.185365 12.448355 41 1 0 1.765216 9.229223 10.250214 42 1 0 5.259874 8.275325 4.805951 43 1 0 5.588060 6.548071 5.044502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208451 0.000000 3 F 5.965116 5.276744 0.000000 4 O 2.843397 4.939740 4.204230 0.000000 5 H 3.739814 5.161024 4.309248 0.980615 0.000000 6 N 7.597612 7.106551 4.051976 4.798855 4.076752 7 N 5.583523 6.112046 4.036054 2.740638 1.911424 8 N 5.636193 6.243227 2.978373 2.940033 2.486152 9 N 2.563172 5.662702 5.369279 4.200671 5.165517 10 N 9.352836 11.797483 12.316991 11.745754 12.723898 11 C 6.834763 6.640907 4.502142 4.002792 3.133303 12 C 6.902933 6.839525 3.011011 4.232498 3.728025 13 C 4.677150 6.153404 2.768650 2.417097 2.478137 14 C 3.358571 4.917274 2.968211 1.380443 1.914522 15 C 3.707673 3.696558 2.420817 2.483491 2.961838 16 C 3.598863 2.337600 3.593471 2.814871 3.206304 17 C 4.702835 1.344928 3.978771 4.137792 4.426457 18 C 5.625107 2.405871 3.558894 5.053594 5.372030 19 C 5.814802 3.574904 2.340584 4.852533 5.137233 20 C 5.120337 4.059459 1.352392 3.793235 4.074222 21 C 2.870039 4.865712 3.267703 2.401234 3.216264 22 C 1.744033 5.032781 4.693036 2.906365 3.873281 23 C 1.714947 6.048698 7.084943 4.510564 5.436301 24 C 2.543110 6.199180 6.689238 4.941932 5.916378 25 C 3.989163 7.225129 7.743616 6.396266 7.373392 26 C 4.705340 8.088775 9.077423 7.366141 8.329489 27 C 6.079311 9.177061 10.121934 8.697055 9.667033 28 C 6.767068 9.490527 10.014191 9.165449 10.143763 29 C 6.299673 8.774779 8.829488 8.415609 9.384674 30 C 4.984230 7.630314 7.616778 7.032271 8.000687 31 C 8.196515 10.749876 11.271219 10.591373 11.569642 32 H 7.347449 6.944686 5.474010 4.583973 3.633391 33 H 7.410234 7.288556 2.739266 4.923778 4.572585 34 H 3.015815 2.588147 4.467495 2.442886 2.841324 35 H 6.251681 2.675668 4.491079 6.026343 6.394418 36 H 3.736649 5.609471 3.076645 3.327321 4.061509 37 H 2.444203 6.655694 8.118378 5.278047 6.147912 38 H 4.431132 8.083904 9.412154 7.226432 8.157252 39 H 6.774813 9.928399 11.134168 9.490224 10.447466 40 H 7.123207 9.259838 8.971626 9.028580 9.980011 41 H 4.919367 7.223527 6.695667 6.580946 7.522166 42 H 5.276495 6.496973 2.238139 3.354017 3.513046 43 H 4.676555 6.982437 3.810191 2.609340 2.698947 6 7 8 9 10 6 N 0.000000 7 N 2.248710 0.000000 8 N 2.184996 1.354579 0.000000 9 N 8.208093 6.631638 6.150293 0.000000 10 N 15.714669 14.237276 13.664605 7.613566 0.000000 11 C 1.353983 1.319038 2.090655 7.837355 15.441313 12 C 1.321656 2.197614 1.339215 7.206932 14.611599 13 C 3.609841 2.434126 1.454311 4.883347 12.310576 14 C 4.487340 2.893445 2.445089 3.775463 11.370298 15 C 4.982768 3.809226 3.324073 3.615602 10.993661 16 C 5.615628 4.316763 4.250211 4.041647 11.159195 17 C 6.230553 5.288854 5.193720 4.835678 11.403332 18 C 6.514665 5.961136 5.568089 5.104178 11.264467 19 C 5.752518 5.440466 4.786041 5.054672 11.464334 20 C 4.832731 4.338323 3.571024 4.535401 11.491093 21 C 5.804028 4.359507 3.774940 2.409148 9.947702 22 C 7.098200 5.403652 5.046941 1.299432 8.872256 23 C 9.190324 7.244469 7.169029 2.303411 7.766374 24 C 9.317472 7.568805 7.251182 1.377792 6.861424 25 C 10.650557 8.981883 8.577817 2.458869 5.386875 26 C 11.823809 10.039443 9.746432 3.743123 4.826684 27 C 13.060576 11.340070 10.978558 4.878734 3.505761 28 C 13.244850 11.692535 11.180638 5.072258 2.592552 29 C 12.217873 10.807837 10.186695 4.220707 3.508255 30 C 10.889787 9.436283 8.848810 2.836563 4.829148 31 C 14.604786 13.097049 12.548273 6.472159 1.158952 32 H 2.150304 2.099451 3.131785 8.596501 16.208031 33 H 2.149273 3.226284 2.128152 7.352416 14.531376 34 H 5.903844 4.284565 4.498139 4.139358 11.255862 35 H 7.557520 7.044305 6.649335 5.532887 11.010381 36 H 6.059735 4.902587 4.051491 2.560508 9.700079 37 H 10.040981 8.012673 8.054651 3.346419 7.734228 38 H 11.860122 9.952091 9.800856 4.102683 5.626540 39 H 13.966323 12.175176 11.882685 5.843139 3.487564 40 H 12.539742 11.283222 10.556954 4.849124 3.492164 41 H 10.118284 8.813096 8.118968 2.458914 5.645848 42 H 3.932826 3.308749 2.068228 4.949269 12.115681 43 H 4.151715 2.781390 2.083468 5.053944 12.340683 11 12 13 14 15 11 C 0.000000 12 C 2.091908 0.000000 13 C 3.482132 2.538130 0.000000 14 C 4.074060 3.614216 1.515994 0.000000 15 C 4.737935 4.156279 2.691128 1.561618 0.000000 16 C 5.147293 5.077030 3.903081 2.592535 1.481971 17 C 5.900176 5.783963 4.995184 3.823860 2.453245 18 C 6.479014 5.931475 5.310354 4.368849 2.819517 19 C 5.932725 5.008689 4.501432 3.873726 2.428292 20 C 4.971046 3.944089 3.174877 2.670530 1.471460 21 C 5.508929 4.808487 2.593315 1.469623 1.577651 22 C 6.627364 6.182201 3.868268 2.618286 2.687608 23 C 8.501963 8.400074 6.063429 4.790681 4.900746 24 C 8.811902 8.386994 6.017431 4.833886 4.748545 25 C 10.215787 9.660147 7.290964 6.185538 5.985799 26 C 11.293875 10.883661 8.484183 7.338295 7.198885 27 C 12.587983 12.075106 9.681280 8.584493 8.374423 28 C 12.909262 12.181586 9.845591 8.844257 8.525229 29 C 11.987257 11.110223 8.846097 7.922600 7.537024 30 C 10.622713 9.807075 7.521490 6.554860 6.209052 31 C 14.306349 13.517233 11.201024 10.236576 9.881842 32 H 1.080449 3.136175 4.464652 4.895094 5.519307 33 H 3.149968 1.079739 2.878026 4.056028 4.441045 34 H 5.198331 5.482523 4.174258 2.768153 2.220181 35 H 7.544106 6.982353 6.344475 5.367093 3.808089 36 H 5.982708 4.913676 2.749430 2.177363 2.209092 37 H 9.264456 9.316149 7.002296 5.729600 5.877716 38 H 11.215979 11.001345 8.600962 7.402104 7.368709 39 H 13.433536 13.013817 10.602539 9.480473 9.308387 40 H 12.419912 11.386395 9.216780 8.395557 7.936765 41 H 9.954738 8.995380 6.796042 5.923039 5.509586 42 H 4.146869 2.665773 1.085391 2.173785 2.897329 43 H 3.894765 3.178505 1.092501 2.117851 3.550757 16 17 18 19 20 16 C 0.000000 17 C 1.343278 0.000000 18 C 2.413343 1.449818 0.000000 19 C 2.759446 2.368814 1.345476 0.000000 20 C 2.436614 2.726062 2.351593 1.330798 0.000000 21 C 2.639741 3.731863 4.061293 3.636699 2.647092 22 C 3.120867 4.163403 4.681372 4.605306 3.881740 23 C 4.782492 5.645248 6.379704 6.663566 6.157483 24 C 4.874091 5.620102 6.051239 6.213550 5.784064 25 C 6.126902 6.699881 6.943175 7.125618 6.844391 26 C 7.184535 7.734693 8.088773 8.391064 8.140127 27 C 8.391487 8.840522 9.061406 9.359926 9.199186 28 C 8.683856 9.044441 9.042120 9.238329 9.152915 29 C 7.840336 8.185363 8.040246 8.112278 8.029204 30 C 6.534462 6.979127 6.930751 6.978891 6.796448 31 C 10.045005 10.334606 10.248902 10.447592 10.430286 32 H 5.698115 6.387050 7.092703 6.693888 5.829172 33 H 5.528549 6.138688 6.036598 4.941630 3.932650 34 H 1.081312 2.107392 3.397570 3.840403 3.424536 35 H 3.306320 2.188185 1.088108 2.159576 3.326477 36 H 3.479231 4.385191 4.377641 3.700559 2.720772 37 H 5.613276 6.424898 7.247373 7.633673 7.167946 38 H 7.224642 7.839442 8.376242 8.754449 8.449684 39 H 9.243147 9.687441 9.979704 10.342616 10.188459 40 H 8.339715 8.604587 8.281783 8.262509 8.247519 41 H 5.999183 6.429356 6.236346 6.139194 5.945238 42 H 4.300839 5.233750 5.251654 4.237556 2.939445 43 H 4.687021 5.880560 6.287664 5.527013 4.201072 21 22 23 24 25 21 C 0.000000 22 C 1.477128 0.000000 23 C 3.890270 2.425040 0.000000 24 C 3.615418 2.219886 1.365131 0.000000 25 C 4.864396 3.588745 2.538834 1.474676 0.000000 26 C 6.102516 4.727347 3.023438 2.507631 1.399581 27 C 7.283168 5.975920 4.405786 3.777011 2.420036 28 C 7.447383 6.307216 5.210669 4.268882 2.794325 29 C 6.479431 5.513589 4.953455 3.762594 2.420274 30 C 5.120932 4.129490 3.772561 2.484615 1.398585 31 C 8.822941 7.723080 6.620645 5.702472 4.227928 32 H 6.340162 7.346678 9.048596 9.482187 10.917255 33 H 5.018731 6.464354 8.791148 8.614730 9.792246 34 H 2.964323 3.095092 4.342293 4.732602 6.074664 35 H 4.888581 5.319033 6.777890 6.363997 7.074363 36 H 1.084567 2.123816 4.474719 3.903787 4.934233 37 H 4.931713 3.483035 1.079372 2.208844 2.944535 38 H 6.306262 4.852586 2.724340 2.737160 2.160639 39 H 8.228073 6.869502 5.063863 4.650072 3.401975 40 H 6.932991 6.145002 5.894175 4.629303 3.402334 41 H 4.459767 3.727740 4.039177 2.674432 2.143641 42 H 2.760089 4.149111 6.478975 6.204730 7.346058 43 H 3.049832 4.062968 6.029817 6.066933 7.332635 26 27 28 29 30 26 C 0.000000 27 C 1.383395 0.000000 28 C 2.406085 1.398484 0.000000 29 C 2.783932 2.421571 1.397476 0.000000 30 C 2.409145 2.783483 2.405798 1.384358 0.000000 31 C 3.716627 2.452219 1.433603 2.452154 3.717145 32 H 11.929272 13.252634 13.651884 12.787407 11.411864 33 H 11.076446 12.197990 12.182363 11.034899 9.787058 34 H 6.989809 8.268455 8.731085 8.027044 6.702643 35 H 8.159236 9.018220 8.927976 7.954348 6.970657 36 H 6.262906 7.321982 7.298261 6.201675 4.913331 37 H 2.911958 4.247336 5.288538 5.314622 4.315607 38 H 1.083452 2.128353 3.381607 3.867303 3.397491 39 H 2.144232 1.083563 2.155441 3.403333 3.867042 40 H 3.867605 3.403490 2.154453 1.083678 2.145581 41 H 3.387192 3.865885 3.389824 2.143406 1.082447 42 H 8.622079 9.729631 9.739066 8.636577 7.372582 43 H 8.451040 9.653839 9.880086 8.950226 7.640981 31 32 33 34 35 31 C 0.000000 32 H 15.063520 0.000000 33 H 13.469513 4.165459 0.000000 34 H 10.122831 5.613969 6.083328 0.000000 35 H 10.049524 8.128621 7.032317 4.189840 0.000000 36 H 8.612081 6.910163 4.893934 3.973225 5.136013 37 H 6.627720 9.731108 9.762817 5.046401 7.589853 38 H 4.578657 11.772815 11.294286 6.870113 8.501516 39 H 2.673758 14.055582 13.177621 9.040255 9.914180 40 H 2.673822 13.268541 11.210939 8.645155 8.138181 41 H 4.592804 10.795573 8.901273 6.313606 6.323154 42 H 11.040582 5.196755 2.572419 4.784721 6.230996 43 H 11.232957 4.799210 3.540121 4.774399 7.303360 36 37 38 39 40 36 H 0.000000 37 H 5.545811 0.000000 38 H 6.625006 2.244449 0.000000 39 H 8.324232 4.693635 2.450402 0.000000 40 H 6.511568 6.336033 4.950957 4.298441 0.000000 41 H 4.098293 4.789701 4.290060 4.949447 2.474670 42 H 2.497193 7.482182 8.870110 10.703953 8.884938 43 H 3.180054 6.904688 8.512450 10.534285 9.366938 41 42 43 41 H 0.000000 42 H 6.539309 0.000000 43 H 6.993008 1.774265 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3188267 0.0636952 0.0615429 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3159825498 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-980.chk" B after Tr= 0.010886 -0.006643 0.004230 Rot= 1.000000 0.000135 -0.000018 -0.000410 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= 36206028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1474. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2850 1714. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 497. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 2873 1791. Error on total polarization charges = 0.00951 SCF Done: E(RCAM-B3LYP) = -1754.11763510 A.U. after 11 cycles NFock= 11 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 0.000186992 0.000004737 -0.000050255 2 9 0.000460910 0.000234519 0.000134688 3 9 0.000618126 0.000081705 -0.000145549 4 8 0.000170104 0.000397743 0.000365008 5 1 0.000064310 -0.000119853 -0.000596803 6 7 -0.000243295 -0.000182002 0.000953845 7 7 -0.000150532 -0.000027463 -0.000109501 8 7 -0.000216376 0.000164635 0.000923994 9 7 -0.000074557 -0.000296024 -0.000240954 10 7 0.000978425 -0.001304202 -0.003307439 11 6 0.000124656 0.000007420 -0.000438969 12 6 0.000334140 0.000029450 -0.000781020 13 6 0.000088289 -0.000088782 -0.000274739 14 6 -0.000208421 -0.000290947 0.000042826 15 6 -0.000330441 0.000502855 -0.000339669 16 6 0.000384308 -0.000373943 0.000108342 17 6 -0.000729247 0.000246885 -0.000199936 18 6 0.000298162 -0.000822593 0.000070063 19 6 0.000160313 0.000641022 -0.000130897 20 6 -0.000741419 -0.000394367 0.000263239 21 6 0.000207190 -0.000143138 0.000134694 22 6 -0.000126067 0.000105807 0.000249350 23 6 0.000002768 0.000108282 -0.000116133 24 6 0.000038733 0.000089362 0.000127379 25 6 -0.000010569 -0.000112472 0.000010199 26 6 0.000063234 0.000348474 0.000059557 27 6 0.000184050 0.000087101 -0.000346450 28 6 0.000017719 0.000270057 0.000174365 29 6 -0.000088670 -0.000519259 -0.000200681 30 6 0.000021245 0.000065388 0.000056321 31 6 -0.001081109 0.001232487 0.003481075 32 1 -0.000006620 -0.000047215 -0.000097275 33 1 -0.000073863 0.000170343 -0.000046235 34 1 -0.000097280 -0.000021943 0.000071060 35 1 -0.000108212 0.000074752 -0.000043247 36 1 0.000006417 0.000103036 0.000073820 37 1 -0.000079723 -0.000021858 0.000127752 38 1 -0.000027287 -0.000155649 -0.000100168 39 1 -0.000052593 0.000028028 0.000137638 40 1 -0.000017700 0.000086429 0.000105107 41 1 0.000030720 -0.000049824 -0.000130908 42 1 -0.000081263 0.000089572 -0.000010914 43 1 0.000104434 -0.000198554 0.000037419 ------------------------------------------------------------------- Cartesian Forces: Max 0.003481075 RMS 0.000540938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003685849 RMS 0.000279844 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= -4.20D-05 DEPred=-3.76D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.04D-02 DXNew= 5.0454D-01 1.2128D-01 Trust test= 1.12D+00 RLast= 4.04D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00527 0.01003 0.01043 0.01101 0.01169 Eigenvalues --- 0.01439 0.01577 0.01632 0.01640 0.01675 Eigenvalues --- 0.01741 0.01803 0.01832 0.01878 0.02011 Eigenvalues --- 0.02077 0.02115 0.02123 0.02146 0.02173 Eigenvalues --- 0.02178 0.02208 0.02209 0.02230 0.02235 Eigenvalues --- 0.02240 0.02264 0.02345 0.02398 0.02495 Eigenvalues --- 0.02514 0.02558 0.02564 0.02591 0.02716 Eigenvalues --- 0.02916 0.03314 0.04580 0.05276 0.05666 Eigenvalues --- 0.06484 0.09162 0.09282 0.11126 0.12624 Eigenvalues --- 0.13109 0.15768 0.15965 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16032 Eigenvalues --- 0.16137 0.17558 0.17980 0.20283 0.20774 Eigenvalues --- 0.21997 0.22619 0.22953 0.23159 0.23412 Eigenvalues --- 0.23611 0.23955 0.24190 0.24496 0.24572 Eigenvalues --- 0.24861 0.24979 0.24997 0.24999 0.25000 Eigenvalues --- 0.28870 0.29651 0.30319 0.30412 0.31252 Eigenvalues --- 0.33043 0.33236 0.33509 0.34406 0.34933 Eigenvalues --- 0.34998 0.35245 0.35259 0.35353 0.35429 Eigenvalues --- 0.35468 0.35476 0.35612 0.35653 0.35796 Eigenvalues --- 0.35914 0.35983 0.36009 0.39545 0.40344 Eigenvalues --- 0.41511 0.42117 0.42746 0.45990 0.46121 Eigenvalues --- 0.47044 0.47705 0.48014 0.48477 0.48802 Eigenvalues --- 0.49974 0.50900 0.51434 0.52006 0.53929 Eigenvalues --- 0.54876 0.55551 0.56982 0.58613 0.59901 Eigenvalues --- 0.62327 0.64908 1.31030 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-5.35412589D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.84177 -0.34923 -0.00794 -0.48460 Iteration 1 RMS(Cart)= 0.01580611 RMS(Int)= 0.00005289 Iteration 2 RMS(Cart)= 0.00010497 RMS(Int)= 0.00000738 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29574 -0.00004 -0.00044 -0.00009 -0.00053 3.29521 R2 3.24078 0.00014 -0.00038 0.00076 0.00038 3.24116 R3 2.54154 -0.00053 0.00181 -0.00181 0.00000 2.54155 R4 2.55565 0.00063 -0.00144 0.00202 0.00058 2.55623 R5 1.85309 0.00060 -0.00024 0.00163 0.00139 1.85448 R6 2.60866 -0.00030 -0.00101 -0.00051 -0.00152 2.60714 R7 2.55866 -0.00028 0.00002 -0.00076 -0.00074 2.55792 R8 2.49757 -0.00048 0.00086 -0.00119 -0.00033 2.49724 R9 2.55978 0.00035 -0.00142 0.00171 0.00029 2.56007 R10 2.49262 0.00010 0.00020 0.00011 0.00031 2.49293 R11 2.53075 0.00036 -0.00088 0.00110 0.00022 2.53097 R12 2.74825 -0.00043 0.00092 -0.00190 -0.00099 2.74726 R13 2.45557 -0.00031 0.00049 -0.00082 -0.00033 2.45524 R14 2.60365 -0.00015 -0.00067 -0.00015 -0.00082 2.60283 R15 2.19010 -0.00369 0.00075 -0.00395 -0.00320 2.18691 R16 2.04175 0.00010 -0.00019 0.00051 0.00032 2.04207 R17 2.04041 0.00011 -0.00007 0.00044 0.00037 2.04078 R18 2.86481 -0.00018 -0.00019 -0.00060 -0.00079 2.86402 R19 2.05109 0.00006 -0.00001 -0.00002 -0.00003 2.05107 R20 2.06453 0.00021 0.00008 0.00081 0.00089 2.06542 R21 2.95103 -0.00006 0.00446 -0.00090 0.00357 2.95460 R22 2.77718 0.00016 -0.00157 0.00060 -0.00099 2.77620 R23 2.80052 -0.00012 -0.00220 0.00029 -0.00193 2.79859 R24 2.78066 -0.00012 -0.00312 0.00123 -0.00189 2.77877 R25 2.98133 0.00021 0.00262 0.00096 0.00358 2.98491 R26 2.53843 0.00020 -0.00004 0.00049 0.00043 2.53886 R27 2.04338 0.00005 -0.00016 0.00026 0.00011 2.04349 R28 2.73976 -0.00029 -0.00245 -0.00047 -0.00293 2.73683 R29 2.54258 0.00014 0.00307 -0.00074 0.00233 2.54491 R30 2.05623 0.00012 0.00003 0.00045 0.00048 2.05670 R31 2.51484 0.00001 0.00336 -0.00109 0.00228 2.51712 R32 2.79137 0.00006 -0.00021 0.00027 0.00006 2.79143 R33 2.04954 0.00011 -0.00003 0.00043 0.00039 2.04993 R34 2.57972 -0.00004 0.00029 -0.00020 0.00010 2.57982 R35 2.03972 0.00011 -0.00019 0.00050 0.00032 2.04003 R36 2.78673 -0.00007 0.00023 -0.00035 -0.00012 2.78661 R37 2.64483 -0.00018 0.00011 -0.00058 -0.00046 2.64436 R38 2.64294 -0.00012 -0.00057 -0.00014 -0.00071 2.64223 R39 2.61424 -0.00002 0.00043 -0.00021 0.00022 2.61445 R40 2.04743 0.00017 -0.00022 0.00075 0.00053 2.04795 R41 2.64275 -0.00008 -0.00022 -0.00016 -0.00038 2.64237 R42 2.04764 0.00010 -0.00018 0.00045 0.00027 2.04790 R43 2.64085 -0.00008 -0.00008 -0.00021 -0.00028 2.64056 R44 2.70912 0.00015 -0.00011 0.00055 0.00044 2.70956 R45 2.61606 0.00002 0.00056 -0.00012 0.00043 2.61649 R46 2.04785 0.00010 -0.00027 0.00048 0.00021 2.04806 R47 2.04553 0.00008 0.00005 0.00027 0.00032 2.04585 A1 1.55377 -0.00006 -0.00076 0.00022 -0.00054 1.55322 A2 1.87006 -0.00001 -0.00030 0.00037 0.00007 1.87012 A3 1.79509 0.00054 -0.00269 0.00397 0.00129 1.79638 A4 1.79546 0.00009 -0.00137 0.00197 0.00059 1.79605 A5 1.90822 -0.00019 0.00061 -0.00089 -0.00028 1.90794 A6 2.09589 -0.00003 0.00162 -0.00092 0.00071 2.09659 A7 2.27894 0.00022 -0.00223 0.00180 -0.00043 2.27851 A8 1.95468 0.00018 -0.00058 0.00100 0.00042 1.95510 A9 1.99912 -0.00027 0.00224 -0.00326 -0.00103 1.99809 A10 2.15889 0.00010 -0.00115 0.00132 0.00017 2.15906 A11 2.12518 0.00017 -0.00109 0.00195 0.00086 2.12604 A12 1.92685 -0.00017 0.00122 -0.00177 -0.00055 1.92629 A13 2.21181 0.00003 -0.00111 0.00059 -0.00052 2.21129 A14 2.14453 0.00014 -0.00010 0.00118 0.00107 2.14560 A15 1.93367 -0.00039 0.00184 -0.00390 -0.00207 1.93161 A16 1.88792 0.00014 -0.00186 0.00165 -0.00021 1.88771 A17 1.90165 0.00009 0.00127 -0.00066 0.00061 1.90226 A18 1.96010 0.00004 -0.00148 0.00083 -0.00065 1.95944 A19 1.87541 0.00013 0.00091 0.00040 0.00131 1.87672 A20 1.90431 0.00000 -0.00060 0.00169 0.00109 1.90541 A21 1.97303 -0.00012 0.00204 -0.00275 -0.00071 1.97231 A22 2.00747 0.00013 0.00111 -0.00174 -0.00064 2.00684 A23 2.00326 0.00017 -0.00046 0.00344 0.00297 2.00623 A24 2.12836 -0.00010 -0.00339 0.00196 -0.00143 2.12693 A25 2.10461 -0.00004 -0.00067 0.00058 -0.00010 2.10452 A26 2.03841 -0.00006 -0.00051 -0.00153 -0.00204 2.03637 A27 2.15322 -0.00013 -0.00021 0.00006 -0.00014 2.15308 A28 1.94044 0.00018 0.00168 0.00071 0.00237 1.94281 A29 2.08086 -0.00003 -0.00076 -0.00034 -0.00110 2.07976 A30 2.10224 -0.00011 -0.00021 0.00050 0.00029 2.10253 A31 2.10227 -0.00023 -0.00157 -0.00044 -0.00205 2.10022 A32 2.08049 0.00018 0.00103 0.00067 0.00171 2.08220 A33 2.10036 0.00005 0.00054 -0.00024 0.00032 2.10068 A34 2.10869 0.00007 -0.00173 0.00101 -0.00070 2.10799 A35 2.07306 -0.00005 -0.00065 -0.00022 -0.00087 2.07219 A36 2.08563 -0.00002 0.00222 -0.00087 0.00133 2.08696 A37 2.02137 0.00039 0.00488 0.00103 0.00590 2.02727 A38 2.06703 -0.00019 -0.00178 -0.00043 -0.00221 2.06481 A39 2.17751 -0.00018 -0.00241 -0.00007 -0.00250 2.17501 A40 2.14617 -0.00049 -0.00813 -0.00001 -0.00815 2.13802 A41 2.05884 -0.00022 -0.00212 0.00069 -0.00144 2.05740 A42 2.11979 0.00002 -0.00277 -0.00018 -0.00296 2.11684 A43 2.09503 0.00020 0.00559 -0.00049 0.00508 2.10011 A44 2.18827 0.00009 0.00041 0.00054 0.00096 2.18923 A45 2.02716 0.00001 -0.00028 0.00111 0.00083 2.02799 A46 2.15032 0.00012 -0.00178 0.00035 -0.00143 2.14888 A47 1.93370 -0.00005 -0.00203 0.00001 -0.00202 1.93168 A48 1.93871 -0.00008 0.00129 -0.00107 0.00021 1.93891 A49 1.98874 -0.00001 0.00088 -0.00058 0.00030 1.98905 A50 2.19555 0.00013 -0.00048 0.00104 0.00056 2.19611 A51 2.09865 -0.00012 -0.00043 -0.00044 -0.00087 2.09778 A52 1.93384 -0.00002 0.00075 -0.00032 0.00043 1.93427 A53 2.09970 0.00011 -0.00160 0.00144 -0.00016 2.09954 A54 2.24963 -0.00009 0.00085 -0.00112 -0.00028 2.24936 A55 1.99369 -0.00009 -0.00028 -0.00034 -0.00062 1.99307 A56 2.07778 -0.00005 0.00001 -0.00025 -0.00024 2.07754 A57 2.21171 0.00014 0.00027 0.00059 0.00086 2.21257 A58 2.11998 0.00012 0.00015 0.00055 0.00070 2.12068 A59 2.08885 -0.00006 0.00001 -0.00030 -0.00029 2.08856 A60 2.07436 -0.00006 -0.00016 -0.00025 -0.00041 2.07395 A61 2.10871 0.00005 0.00008 0.00022 0.00030 2.10901 A62 2.10175 -0.00009 0.00018 -0.00075 -0.00057 2.10119 A63 2.07272 0.00004 -0.00026 0.00053 0.00027 2.07299 A64 2.08994 0.00012 -0.00017 0.00074 0.00057 2.09051 A65 2.09858 0.00005 -0.00012 0.00063 0.00051 2.09908 A66 2.09467 -0.00017 0.00029 -0.00136 -0.00108 2.09359 A67 2.09468 -0.00026 0.00026 -0.00153 -0.00127 2.09341 A68 2.09369 0.00005 0.00006 0.00030 0.00036 2.09405 A69 2.09482 0.00021 -0.00033 0.00123 0.00091 2.09573 A70 2.08959 0.00020 -0.00035 0.00132 0.00096 2.09055 A71 2.09438 -0.00020 0.00042 -0.00153 -0.00111 2.09327 A72 2.09922 -0.00001 -0.00007 0.00021 0.00014 2.09936 A73 2.10910 -0.00006 0.00033 -0.00049 -0.00016 2.10894 A74 2.07678 -0.00009 0.00030 -0.00092 -0.00063 2.07615 A75 2.09731 0.00015 -0.00063 0.00141 0.00078 2.09809 A76 3.13878 0.00024 -0.00439 0.01861 0.01422 3.15300 A77 3.14161 0.00001 0.00015 0.00072 0.00087 3.14247 D1 0.00935 0.00005 0.00026 0.00036 0.00062 0.00997 D2 3.12727 0.00004 -0.00110 0.00142 0.00032 3.12759 D3 -0.00839 -0.00006 0.00030 -0.00101 -0.00071 -0.00910 D4 3.13711 -0.00002 0.00009 -0.00016 -0.00007 3.13704 D5 -0.80919 -0.00000 -0.00528 -0.00051 -0.00579 -0.81497 D6 1.74633 -0.00018 -0.00686 -0.00354 -0.01040 1.73593 D7 2.96685 -0.00000 -0.00624 -0.00242 -0.00867 2.95818 D8 -0.00887 0.00004 -0.00028 0.00201 0.00173 -0.00713 D9 3.13372 0.00000 -0.00067 0.00081 0.00014 3.13386 D10 0.00820 -0.00002 0.00083 -0.00195 -0.00112 0.00708 D11 -3.13444 0.00007 -0.00203 0.00468 0.00265 -3.13180 D12 -0.00028 0.00004 0.00087 -0.00009 0.00079 0.00051 D13 3.12537 0.00003 0.00040 0.00010 0.00049 3.12586 D14 0.00579 -0.00005 -0.00036 -0.00123 -0.00159 0.00420 D15 -3.13678 -0.00001 0.00003 -0.00006 -0.00003 -3.13681 D16 -0.00529 -0.00001 -0.00112 0.00137 0.00024 -0.00504 D17 3.13731 -0.00009 0.00160 -0.00496 -0.00336 3.13395 D18 -3.12871 0.00000 -0.00063 0.00120 0.00056 -3.12814 D19 0.01389 -0.00008 0.00209 -0.00513 -0.00303 0.01085 D20 -0.86808 -0.00003 0.00932 -0.00175 0.00756 -0.86052 D21 -3.02352 0.00008 0.01123 -0.00138 0.00985 -3.01367 D22 1.19159 -0.00005 0.01228 -0.00397 0.00832 1.19991 D23 2.25370 -0.00004 0.00877 -0.00156 0.00720 2.26090 D24 0.09826 0.00007 0.01068 -0.00119 0.00949 0.10774 D25 -1.96982 -0.00007 0.01173 -0.00378 0.00796 -1.96186 D26 -0.00755 -0.00003 -0.00074 0.00038 -0.00036 -0.00791 D27 -3.12692 -0.00002 0.00054 -0.00064 -0.00010 -3.12702 D28 0.00085 -0.00001 0.00099 -0.00120 -0.00021 0.00064 D29 -3.13962 0.00000 0.00066 -0.00060 0.00006 -3.13956 D30 1.14181 -0.00004 0.00764 -0.00301 0.00463 1.14645 D31 -1.36791 0.00007 0.00746 0.00182 0.00928 -1.35863 D32 -2.67509 0.00004 0.00884 0.00006 0.00891 -2.66618 D33 -3.02805 -0.00012 0.00554 -0.00308 0.00246 -3.02559 D34 0.74541 -0.00001 0.00536 0.00175 0.00710 0.75251 D35 -0.56176 -0.00003 0.00674 -0.00001 0.00673 -0.55503 D36 -0.93377 -0.00001 0.00451 -0.00024 0.00427 -0.92949 D37 2.83969 0.00010 0.00433 0.00459 0.00892 2.84861 D38 1.53252 0.00008 0.00571 0.00283 0.00855 1.54106 D39 -0.04087 0.00017 0.00037 0.00442 0.00478 -0.03610 D40 -2.56824 0.00012 -0.00194 0.00562 0.00368 -2.56456 D41 2.45747 -0.00002 0.00081 -0.00079 0.00002 2.45749 D42 -0.06989 -0.00007 -0.00150 0.00041 -0.00108 -0.07098 D43 0.09908 -0.00003 -0.00315 0.00317 0.00002 0.09910 D44 2.66721 0.00000 0.00011 0.00403 0.00415 2.67136 D45 -2.35635 -0.00000 -0.00527 0.00229 -0.00298 -2.35933 D46 0.21178 0.00003 -0.00201 0.00316 0.00115 0.21293 D47 -2.88181 0.00008 0.00401 0.00238 0.00640 -2.87541 D48 0.27263 0.00009 0.00431 0.00365 0.00796 0.28058 D49 -0.28260 0.00003 0.00551 0.00122 0.00673 -0.27587 D50 2.87185 0.00004 0.00581 0.00248 0.00828 2.88013 D51 2.28458 0.00007 0.00662 0.00280 0.00943 2.29401 D52 -0.84417 0.00008 0.00693 0.00407 0.01099 -0.83318 D53 0.07866 -0.00002 -0.00715 -0.00344 -0.01059 0.06807 D54 3.07459 -0.00000 -0.00226 -0.00327 -0.00552 3.06906 D55 -2.47851 -0.00000 -0.00872 -0.00162 -0.01034 -2.48884 D56 0.51742 0.00002 -0.00383 -0.00145 -0.00527 0.51216 D57 1.24551 -0.00008 -0.00966 -0.00292 -0.01257 1.23294 D58 -2.04175 -0.00005 -0.00476 -0.00275 -0.00750 -2.04925 D59 -0.20006 -0.00007 -0.00271 -0.00192 -0.00462 -0.20468 D60 -2.55796 -0.00003 -0.00009 -0.00055 -0.00064 -2.55860 D61 2.31331 0.00007 -0.00090 -0.00015 -0.00105 2.31226 D62 -0.04459 0.00011 0.00172 0.00122 0.00293 -0.04166 D63 3.13543 0.00003 0.00162 -0.00076 0.00083 3.13626 D64 -0.19859 0.00005 0.00062 -0.00126 -0.00066 -0.19925 D65 -0.01916 0.00002 0.00132 -0.00204 -0.00073 -0.01989 D66 2.93001 0.00003 0.00032 -0.00253 -0.00222 2.92779 D67 -2.83648 0.00006 -0.00753 0.00154 -0.00602 -2.84250 D68 0.49416 -0.00003 -0.01092 -0.00135 -0.01229 0.48188 D69 0.49360 0.00003 -0.00642 0.00188 -0.00457 0.48904 D70 -2.45894 -0.00006 -0.00981 -0.00100 -0.01084 -2.46978 D71 -0.26328 -0.00003 0.00775 -0.00220 0.00554 -0.25774 D72 2.67577 0.00007 0.01155 0.00086 0.01237 2.68814 D73 2.73774 0.00003 0.00293 0.00231 0.00524 2.74298 D74 -0.25299 0.00002 -0.00223 0.00206 -0.00017 -0.25316 D75 -0.11782 0.00007 0.01010 0.00234 0.01244 -0.10537 D76 2.99874 0.00006 0.00867 0.00347 0.01214 3.01088 D77 1.21692 0.00005 0.01129 0.00190 0.01318 1.23010 D78 -1.94972 0.00004 0.00986 0.00302 0.01288 -1.93683 D79 -2.71028 0.00002 0.00740 0.00094 0.00833 -2.70194 D80 0.40628 0.00001 0.00598 0.00206 0.00803 0.41431 D81 0.00620 0.00005 -0.00078 0.00146 0.00068 0.00688 D82 -3.13661 0.00004 -0.00043 0.00081 0.00038 -3.13623 D83 -3.13973 0.00001 -0.00055 0.00052 -0.00003 -3.13976 D84 0.00064 -0.00001 -0.00019 -0.00013 -0.00032 0.00032 D85 -3.10588 -0.00003 -0.00405 -0.00227 -0.00632 -3.11220 D86 0.03568 -0.00003 -0.00411 -0.00200 -0.00611 0.02957 D87 0.03698 -0.00002 -0.00442 -0.00159 -0.00601 0.03097 D88 -3.10463 -0.00002 -0.00448 -0.00132 -0.00580 -3.11044 D89 -3.13950 -0.00000 -0.00019 -0.00014 -0.00033 -3.13982 D90 0.00439 -0.00001 -0.00037 -0.00022 -0.00060 0.00380 D91 0.00212 -0.00001 -0.00013 -0.00041 -0.00054 0.00159 D92 -3.13717 -0.00001 -0.00031 -0.00049 -0.00080 -3.13798 D93 3.14021 0.00000 0.00010 0.00008 0.00018 3.14039 D94 -0.00137 0.00000 0.00020 0.00015 0.00035 -0.00102 D95 -0.00141 0.00000 0.00004 0.00034 0.00038 -0.00103 D96 3.14020 0.00001 0.00014 0.00041 0.00055 3.14075 D97 -0.00132 0.00000 0.00012 0.00019 0.00030 -0.00101 D98 -3.14157 0.00000 0.00000 0.00008 0.00008 -3.14149 D99 3.13802 0.00001 0.00030 0.00027 0.00057 3.13858 D100 -0.00224 0.00000 0.00018 0.00016 0.00034 -0.00190 D101 -0.00022 0.00000 -0.00002 0.00010 0.00008 -0.00014 D102 -3.14110 0.00000 -0.00017 0.00010 -0.00006 -3.14117 D103 3.14004 0.00000 0.00010 0.00021 0.00031 3.14035 D104 -0.00085 0.00000 -0.00005 0.00021 0.00016 -0.00068 D105 0.00092 -0.00000 -0.00007 -0.00017 -0.00023 0.00069 D106 -3.14112 -0.00000 0.00002 -0.00023 -0.00021 -3.14133 D107 -3.14139 -0.00000 0.00008 -0.00016 -0.00009 -3.14147 D108 -0.00023 -0.00000 0.00016 -0.00023 -0.00006 -0.00030 D109 -0.00009 0.00000 0.00006 -0.00006 -0.00000 -0.00009 D110 3.14149 -0.00000 -0.00004 -0.00013 -0.00018 3.14131 D111 -3.14124 0.00000 -0.00003 0.00000 -0.00003 -3.14127 D112 0.00034 -0.00000 -0.00013 -0.00007 -0.00020 0.00014 Item Value Threshold Converged? Maximum Force 0.003686 0.000002 NO RMS Force 0.000280 0.000001 NO Maximum Displacement 0.074677 0.000006 NO RMS Displacement 0.015803 0.000004 NO Predicted change in Energy=-2.686740D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702932 5.283565 7.303747 2 9 0 -1.136736 7.894813 3.783829 3 9 0 3.819599 9.709890 3.912817 4 8 0 3.136016 5.676619 4.872700 5 1 0 3.378765 5.426960 3.955211 6 7 0 5.351778 7.393178 0.978253 7 7 0 4.504314 5.998480 2.523927 8 7 0 5.007379 7.108006 3.116532 9 7 0 2.012270 7.545960 8.467787 10 7 0 -0.424119 9.381127 15.439194 11 6 0 4.732205 6.219291 1.243459 12 6 0 5.502873 7.925388 2.178353 13 6 0 4.930907 7.262598 4.560054 14 6 0 3.524586 6.987957 5.053818 15 6 0 2.378805 8.042055 4.910216 16 6 0 1.038354 7.522683 4.554319 17 6 0 0.081755 8.357669 4.115308 18 6 0 0.276962 9.788597 4.224061 19 6 0 1.553505 10.217008 4.201012 20 6 0 2.587436 9.395215 4.373850 21 6 0 3.028808 7.616693 6.285544 22 6 0 2.277013 6.929300 7.355264 23 6 0 1.064696 5.488718 8.882447 24 6 0 1.322609 6.744846 9.350790 25 6 0 0.939685 7.292775 10.665182 26 6 0 0.269078 6.513989 11.614878 27 6 0 -0.085504 7.042865 12.843153 28 6 0 0.229290 8.371600 13.144094 29 6 0 0.899950 9.159404 12.204892 30 6 0 1.249315 8.619761 10.978592 31 6 0 -0.135663 8.923999 14.415925 32 1 0 4.440522 5.509836 0.482323 33 1 0 5.953027 8.879504 2.409187 34 1 0 0.833650 6.466578 4.664312 35 1 0 -0.578250 10.407454 4.488933 36 1 0 3.633286 8.422098 6.688865 37 1 0 0.545363 4.677298 9.369578 38 1 0 0.019594 5.481523 11.399837 39 1 0 -0.604610 6.431384 13.571873 40 1 0 1.144098 10.189196 12.438373 41 1 0 1.768814 9.223894 10.245651 42 1 0 5.266874 8.263619 4.811301 43 1 0 5.593765 6.532604 5.031558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.222274 0.000000 3 F 5.964145 5.279811 0.000000 4 O 2.849247 4.935831 4.201897 0.000000 5 H 3.747222 5.148729 4.305766 0.981348 0.000000 6 N 7.601080 7.086868 4.040593 4.798218 4.076895 7 N 5.586190 6.083163 4.021494 2.737256 1.908421 8 N 5.637439 6.230128 2.968955 2.938536 2.486299 9 N 2.563028 5.654857 5.356937 4.204984 5.169218 10 N 9.354136 11.771342 12.287171 11.749414 12.727106 11 C 6.839530 6.611000 4.488052 4.001713 3.132601 12 C 6.905682 6.831025 3.004368 4.233023 3.729773 13 C 4.675921 6.149676 2.764627 2.415515 2.478820 14 C 3.359398 4.915606 2.966114 1.379637 1.914396 15 C 3.714170 3.694517 2.419166 2.483961 2.958154 16 C 3.607584 2.337338 3.595931 2.812384 3.198204 17 C 4.716404 1.344929 3.980073 4.134027 4.414177 18 C 5.640315 2.403906 3.557154 5.050077 5.358855 19 C 5.829936 3.578272 2.339959 4.854960 5.131915 20 C 5.125652 4.058176 1.352700 3.791800 4.067986 21 C 2.870220 4.867000 3.261389 2.402396 3.216808 22 C 1.743750 5.033989 4.686331 2.910364 3.877015 23 C 1.715147 6.052396 7.078489 4.517050 5.443931 24 C 2.543693 6.193695 6.678173 4.948014 5.922574 25 C 3.989826 7.212974 7.728569 6.402240 7.379302 26 C 4.706987 8.075166 9.063206 7.374108 8.338002 27 C 6.081008 9.159818 10.105135 8.704765 9.675114 28 C 6.768843 9.471426 9.994889 9.172128 10.150156 29 C 6.299852 8.755661 8.808285 8.419669 9.387913 30 C 4.984020 7.614683 7.597362 7.035882 8.003525 31 C 8.198553 10.728599 11.250644 10.598231 11.576140 32 H 7.353735 6.906074 5.458414 4.583117 3.632512 33 H 7.412880 7.288620 2.738970 4.925741 4.575705 34 H 3.020230 2.587958 4.472103 2.443020 2.839232 35 H 6.275444 2.668791 4.489942 6.026926 6.383427 36 H 3.735603 5.609846 3.065870 3.329172 4.063065 37 H 2.444419 6.662015 8.113189 5.285076 6.156746 38 H 4.432919 8.072462 9.400776 7.235583 8.167586 39 H 6.777289 9.911135 11.118434 9.499345 10.457358 40 H 7.123334 9.239455 8.948359 9.031638 9.981817 41 H 4.917858 7.208593 6.674331 6.581869 7.521854 42 H 5.272067 6.495994 2.234631 3.352148 3.513472 43 H 4.675631 6.979405 3.807150 2.607390 2.699482 6 7 8 9 10 6 N 0.000000 7 N 2.247773 0.000000 8 N 2.184530 1.354733 0.000000 9 N 8.201755 6.628307 6.148041 0.000000 10 N 15.698145 14.231510 13.657095 7.609490 0.000000 11 C 1.353594 1.319201 2.091397 7.832562 15.430612 12 C 1.321483 2.197616 1.339331 7.203142 14.597887 13 C 3.608806 2.434294 1.453789 4.885603 12.309352 14 C 4.484759 2.887781 2.442573 3.775401 11.365543 15 C 4.971915 3.793199 3.316497 3.610647 10.977653 16 C 5.604520 4.296344 4.241739 4.032901 11.138812 17 C 6.208422 5.259021 5.178898 4.830097 11.381290 18 C 6.482828 5.926714 5.548787 5.103912 11.244409 19 C 5.725999 5.414413 4.771922 5.054734 11.441435 20 C 4.814542 4.316763 3.559256 4.528894 11.467846 21 C 5.797714 4.352642 3.770430 2.408430 9.941088 22 C 7.094761 5.400844 5.045165 1.299256 8.868906 23 C 9.191427 7.247180 7.170259 2.302626 7.769063 24 C 9.314178 7.568776 7.250889 1.377356 6.860736 25 C 10.644870 8.981192 8.576852 2.458269 5.386313 26 C 11.821362 10.042328 9.748140 3.742708 4.829741 27 C 13.056133 11.342116 10.979475 4.878277 3.510207 28 C 13.236498 11.691684 11.179392 5.072331 2.591056 29 C 12.205563 10.802961 10.182215 4.219764 3.501860 30 C 10.878487 9.431198 8.844232 2.835364 4.824627 31 C 14.595426 13.096093 12.546912 6.472476 1.157261 32 H 2.150188 2.100235 3.132815 8.591266 16.197518 33 H 2.149009 3.226799 2.129036 7.349458 14.515532 34 H 5.904159 4.274826 4.497451 4.125608 11.232750 35 H 7.521699 7.009476 6.630919 5.543484 10.999332 36 H 6.051693 4.896869 4.046793 2.561225 9.692808 37 H 10.044499 8.017590 8.057202 3.345783 7.739906 38 H 11.861535 9.957999 9.804927 4.102387 5.632069 39 H 13.964343 12.179722 11.885554 5.843118 3.495776 40 H 12.524242 11.276054 10.550611 4.848295 3.480978 41 H 10.103159 8.804049 8.111080 2.456731 5.639731 42 H 3.931557 3.308237 2.067613 4.947461 12.107366 43 H 4.150714 2.785751 2.083809 5.065735 12.355076 11 12 13 14 15 11 C 0.000000 12 C 2.092541 0.000000 13 C 3.482496 2.537506 0.000000 14 C 4.070384 3.613959 1.515576 0.000000 15 C 4.722930 4.151685 2.691355 1.563508 0.000000 16 C 5.128856 5.073393 3.901237 2.591675 1.480952 17 C 5.869146 5.772970 4.991118 3.822302 2.451108 18 C 6.439963 5.913258 5.305918 4.367967 2.817616 19 C 5.901949 4.994014 4.501588 3.878042 2.431977 20 C 4.948321 3.934510 3.174049 2.671236 1.470463 21 C 5.502447 4.804718 2.592428 1.469100 1.579545 22 C 6.624670 6.180516 3.868778 2.618499 2.688279 23 C 8.505205 8.401170 6.064431 4.791365 4.901533 24 C 8.810810 8.385234 6.019887 4.834437 4.745208 25 C 10.212955 9.656560 7.294063 6.185632 5.979308 26 C 11.294808 10.882677 8.489028 7.339651 7.192942 27 C 12.587355 12.072563 9.686196 8.585424 8.366761 28 C 12.904798 12.176094 9.849915 8.844547 8.516206 29 C 11.978459 11.101405 8.848166 7.920970 7.526472 30 C 10.614405 9.798934 7.522875 6.553060 6.199571 31 C 14.301240 13.511050 11.205739 10.236930 9.872126 32 H 1.080616 3.136877 4.465483 4.891047 5.501731 33 H 3.150566 1.079935 2.878427 4.058244 4.442018 34 H 5.192506 5.487237 4.175169 2.768517 2.220383 35 H 7.501650 6.962721 6.343973 5.370783 3.810088 36 H 5.975988 4.907830 2.749563 2.177603 2.209468 37 H 9.270448 9.318836 7.003448 5.730680 5.879541 38 H 11.220741 11.003390 8.606733 7.404476 7.364603 39 H 13.435639 13.013289 10.608758 9.482473 9.301577 40 H 12.408093 11.375050 9.218070 8.393230 7.925141 41 H 9.942273 8.983908 6.794963 5.919230 5.498699 42 H 4.146644 2.665054 1.085377 2.172947 2.898243 43 H 3.897454 3.176301 1.092972 2.118808 3.553749 16 17 18 19 20 16 C 0.000000 17 C 1.343508 0.000000 18 C 2.413121 1.448270 0.000000 19 C 2.765790 2.372875 1.346711 0.000000 20 C 2.436925 2.724295 2.348505 1.332002 0.000000 21 C 2.639675 3.734179 4.066883 3.644645 2.648118 22 C 3.119563 4.166139 4.688306 4.613220 3.881486 23 C 4.782300 5.650014 6.388273 6.671694 6.156859 24 C 4.867439 5.617044 6.053192 6.215258 5.778770 25 C 6.115982 6.691105 6.939479 7.121335 6.834925 26 C 7.173614 7.725140 8.083766 8.386150 8.130728 27 C 8.378428 8.827908 9.053130 9.351371 9.187343 28 C 8.669456 9.030002 9.032006 9.227015 9.139246 29 C 7.824914 8.170287 8.029798 8.099862 8.014265 30 C 6.520687 6.966818 6.923534 6.969887 6.783400 31 C 10.029620 10.318464 10.236790 10.434060 10.415401 32 H 5.675161 6.348825 7.045823 6.657400 5.802937 33 H 5.531416 6.136366 6.028095 4.935113 3.931038 34 H 1.081370 2.107837 3.396988 3.846890 3.425938 35 H 3.307504 2.185593 1.088360 2.159525 3.325573 36 H 3.478348 4.386425 4.382635 3.706293 2.720304 37 H 5.614799 6.431750 7.257668 7.643220 7.168410 38 H 7.215630 7.832014 8.373104 8.752188 8.442470 39 H 9.230739 9.675138 9.971441 10.334479 10.177283 40 H 8.323447 8.588158 8.269662 8.247576 8.231048 41 H 5.984893 6.416978 6.229290 6.129461 5.931066 42 H 4.300629 5.232467 5.250679 4.239963 2.941302 43 H 4.686127 5.878149 6.286647 5.530673 4.202992 21 22 23 24 25 21 C 0.000000 22 C 1.477161 0.000000 23 C 3.889719 2.424309 0.000000 24 C 3.614825 2.219692 1.365182 0.000000 25 C 4.863187 3.588331 2.539368 1.474613 0.000000 26 C 6.101955 4.727430 3.024957 2.507851 1.399336 27 C 7.282201 5.975894 4.407440 3.777327 2.420129 28 C 7.446267 6.307452 5.212537 4.269757 2.795269 29 C 6.476934 5.512582 4.953758 3.762264 2.420040 30 C 5.118343 4.128235 3.772444 2.484032 1.398209 31 C 8.821905 7.723520 6.622793 5.703583 4.229106 32 H 6.333179 7.343907 9.053106 9.481368 10.914456 33 H 5.017160 6.463749 8.791832 8.612978 9.788399 34 H 2.961398 3.088468 4.336157 4.720126 6.058406 35 H 4.901737 5.335348 6.796778 6.376959 7.081765 36 H 1.084776 2.124150 4.473721 3.903620 4.933757 37 H 4.931409 3.482468 1.079539 2.208896 2.945301 38 H 6.306370 4.852892 2.725718 2.737230 2.160305 39 H 8.227835 6.870072 5.066154 4.650803 3.402307 40 H 6.930166 6.143974 5.894523 4.629101 3.402242 41 H 4.455684 3.725287 4.038025 2.673116 2.143055 42 H 2.756963 4.146254 6.475539 6.202488 7.344047 43 H 3.053971 4.069130 6.035853 6.078124 7.346839 26 27 28 29 30 26 C 0.000000 27 C 1.383510 0.000000 28 C 2.406409 1.398284 0.000000 29 C 2.782865 2.420379 1.397326 0.000000 30 C 2.408318 2.782971 2.406540 1.384588 0.000000 31 C 3.717234 2.452507 1.433837 2.452871 3.718331 32 H 11.930760 13.252366 13.647146 12.777857 11.402942 33 H 11.074641 12.194455 12.176097 11.025777 9.778909 34 H 6.973619 8.250479 8.712122 8.007251 6.684243 35 H 8.164319 9.019770 8.927969 7.954793 6.975063 36 H 6.262937 7.321676 7.297926 6.200105 4.911634 37 H 2.913956 4.249662 5.291006 5.315451 4.315957 38 H 1.083730 2.128849 3.382152 3.866516 3.396792 39 H 2.144758 1.083703 2.154721 3.402122 3.866670 40 H 3.866646 3.402230 2.153734 1.083787 2.145963 41 H 3.386380 3.865540 3.390798 2.144227 1.082616 42 H 8.621358 9.728763 9.737779 8.633518 7.369063 43 H 8.467156 9.671374 9.898118 8.965974 7.654912 31 32 33 34 35 31 C 0.000000 32 H 15.057996 0.000000 33 H 13.462387 4.165950 0.000000 34 H 10.103091 5.604811 6.092275 0.000000 35 H 10.046974 8.076364 7.022645 4.189835 0.000000 36 H 8.611872 6.903192 4.889382 3.969992 5.149599 37 H 6.630527 9.739028 9.764650 5.042238 7.610380 38 H 4.579469 11.778689 11.295295 6.855678 8.507808 39 H 2.673100 14.058411 13.175790 9.022997 9.915121 40 H 2.673804 13.255563 11.199359 8.624981 8.136812 41 H 4.594361 10.782153 8.890242 6.295130 6.328453 42 H 11.039579 5.196752 2.572989 4.785858 6.234213 43 H 11.252175 4.803287 3.537490 4.774718 7.307713 36 37 38 39 40 36 H 0.000000 37 H 5.544819 0.000000 38 H 6.625633 2.246144 0.000000 39 H 8.324572 4.696652 2.451450 0.000000 40 H 6.509649 6.336956 4.950278 4.296971 0.000000 41 H 4.095102 4.789141 4.289202 4.949243 2.475905 42 H 2.493786 7.478787 8.870333 10.704159 8.881292 43 H 3.187527 6.909916 8.528255 10.553060 9.382489 41 42 43 41 H 0.000000 42 H 6.533812 0.000000 43 H 7.004288 1.775327 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3195036 0.0637673 0.0616270 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.2595562882 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-980.chk" B after Tr= 0.020965 -0.012499 0.009690 Rot= 1.000000 0.000266 0.000040 -0.000619 Ang= 0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=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= 36143523. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 547. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 1039 318. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 547. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2475 1669. Error on total polarization charges = 0.00951 SCF Done: E(RCAM-B3LYP) = -1754.11765202 A.U. after 11 cycles NFock= 11 Conv=0.86D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000041402 0.000100876 -0.000024750 2 9 0.000395535 0.000200983 0.000058244 3 9 0.000500982 0.000039040 0.000002832 4 8 -0.000021481 -0.000136961 0.000365126 5 1 0.000005985 0.000150979 -0.000126426 6 7 0.000149001 0.000046117 0.000411981 7 7 0.000083263 -0.000245689 -0.000031518 8 7 -0.000036089 0.000118843 0.000238201 9 7 0.000073626 -0.000016077 -0.000224527 10 7 -0.000318275 -0.000226888 0.000501280 11 6 -0.000082190 0.000152833 -0.000014866 12 6 0.000041354 -0.000004515 -0.000777050 13 6 0.000210473 -0.000037654 -0.000239644 14 6 -0.000201332 0.000090501 0.000110891 15 6 -0.000014386 0.000060024 -0.000014353 16 6 0.000341082 -0.000040672 0.000093910 17 6 -0.000722842 -0.000141544 -0.000192179 18 6 0.000068694 0.000007680 0.000072862 19 6 0.000176772 -0.000178994 -0.000192041 20 6 -0.000632102 0.000067241 0.000248422 21 6 -0.000037968 -0.000176618 -0.000148825 22 6 -0.000027069 0.000282901 0.000065136 23 6 -0.000037587 -0.000182511 0.000061750 24 6 -0.000093083 -0.000119388 0.000025769 25 6 -0.000071832 -0.000206259 0.000000896 26 6 -0.000084251 -0.000061759 0.000137457 27 6 0.000063470 -0.000146463 -0.000255348 28 6 -0.000222120 -0.000405121 0.000128014 29 6 0.000061702 -0.000031399 -0.000162884 30 6 0.000046952 0.000380921 0.000221500 31 6 0.000551682 0.000675766 -0.000628438 32 1 0.000009446 0.000005568 0.000045066 33 1 -0.000047534 -0.000029090 0.000013789 34 1 -0.000015863 0.000039566 0.000072707 35 1 -0.000053630 -0.000023731 0.000042605 36 1 0.000045827 -0.000090653 -0.000026052 37 1 -0.000007645 0.000044947 0.000074028 38 1 -0.000005908 0.000006501 -0.000008162 39 1 -0.000013528 -0.000027018 -0.000004217 40 1 0.000010924 0.000047305 0.000006811 41 1 -0.000023805 -0.000023507 0.000041051 42 1 0.000060445 0.000012886 0.000023032 43 1 -0.000168096 0.000021035 0.000007922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777050 RMS 0.000208297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001016130 RMS 0.000122310 Search for a local minimum. Step number 6 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.69D-05 DEPred=-2.69D-05 R= 6.30D-01 TightC=F SS= 1.41D+00 RLast= 6.42D-02 DXNew= 5.0454D-01 1.9259D-01 Trust test= 6.30D-01 RLast= 6.42D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00292 0.01036 0.01041 0.01102 0.01174 Eigenvalues --- 0.01441 0.01580 0.01624 0.01636 0.01657 Eigenvalues --- 0.01756 0.01803 0.01861 0.01974 0.02051 Eigenvalues --- 0.02115 0.02123 0.02138 0.02173 0.02178 Eigenvalues --- 0.02208 0.02209 0.02230 0.02235 0.02240 Eigenvalues --- 0.02265 0.02340 0.02398 0.02479 0.02492 Eigenvalues --- 0.02542 0.02548 0.02579 0.02642 0.02826 Eigenvalues --- 0.03017 0.04056 0.04691 0.05430 0.05668 Eigenvalues --- 0.06487 0.09147 0.09262 0.11018 0.12514 Eigenvalues --- 0.12931 0.15787 0.15933 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16044 Eigenvalues --- 0.16277 0.17597 0.17931 0.20379 0.20861 Eigenvalues --- 0.22002 0.22703 0.22935 0.23191 0.23464 Eigenvalues --- 0.23751 0.23999 0.24209 0.24498 0.24615 Eigenvalues --- 0.24864 0.24982 0.24997 0.25000 0.25849 Eigenvalues --- 0.29189 0.29877 0.30401 0.30573 0.31284 Eigenvalues --- 0.33019 0.33233 0.33448 0.34469 0.34933 Eigenvalues --- 0.34995 0.35242 0.35261 0.35366 0.35423 Eigenvalues --- 0.35473 0.35475 0.35618 0.35654 0.35800 Eigenvalues --- 0.35918 0.35993 0.36019 0.39412 0.40340 Eigenvalues --- 0.41472 0.42134 0.42740 0.45979 0.46274 Eigenvalues --- 0.47062 0.47679 0.48074 0.48549 0.49071 Eigenvalues --- 0.50095 0.50871 0.51523 0.52094 0.54112 Eigenvalues --- 0.54828 0.55789 0.57428 0.58620 0.59951 Eigenvalues --- 0.62422 0.64919 1.32466 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-4.55863661D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.55059 1.18089 -0.30043 -0.17701 -0.25405 Iteration 1 RMS(Cart)= 0.00387080 RMS(Int)= 0.00002223 Iteration 2 RMS(Cart)= 0.00002152 RMS(Int)= 0.00000653 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29521 0.00002 -0.00010 0.00001 -0.00009 3.29512 R2 3.24116 0.00001 -0.00035 0.00040 0.00004 3.24120 R3 2.54155 -0.00044 0.00115 -0.00132 -0.00017 2.54138 R4 2.55623 0.00046 -0.00116 0.00147 0.00031 2.55654 R5 1.85448 0.00008 -0.00061 0.00082 0.00021 1.85469 R6 2.60714 -0.00004 -0.00009 -0.00021 -0.00030 2.60683 R7 2.55792 -0.00004 0.00025 -0.00037 -0.00012 2.55780 R8 2.49724 -0.00042 0.00060 -0.00080 -0.00021 2.49704 R9 2.56007 0.00010 -0.00109 0.00118 0.00009 2.56017 R10 2.49293 -0.00003 0.00004 -0.00001 0.00002 2.49295 R11 2.53097 0.00034 -0.00059 0.00076 0.00018 2.53115 R12 2.74726 0.00012 0.00090 -0.00093 -0.00003 2.74723 R13 2.45524 -0.00015 0.00042 -0.00053 -0.00010 2.45513 R14 2.60283 0.00022 -0.00024 0.00028 0.00004 2.60286 R15 2.18691 0.00043 0.00144 -0.00171 -0.00027 2.18663 R16 2.04207 -0.00004 -0.00023 0.00024 0.00001 2.04208 R17 2.04078 -0.00004 -0.00019 0.00020 0.00002 2.04080 R18 2.86402 0.00031 0.00023 -0.00006 0.00017 2.86419 R19 2.05107 0.00004 -0.00003 0.00006 0.00003 2.05110 R20 2.06542 -0.00011 -0.00021 0.00022 0.00001 2.06542 R21 2.95460 -0.00002 0.00203 -0.00144 0.00060 2.95520 R22 2.77620 -0.00011 -0.00064 0.00028 -0.00037 2.77582 R23 2.79859 -0.00010 -0.00065 0.00017 -0.00049 2.79810 R24 2.77877 -0.00013 -0.00107 0.00050 -0.00057 2.77820 R25 2.98491 -0.00013 0.00031 0.00026 0.00058 2.98549 R26 2.53886 0.00023 -0.00020 0.00041 0.00020 2.53906 R27 2.04349 -0.00003 -0.00013 0.00011 -0.00002 2.04348 R28 2.73683 -0.00001 -0.00057 0.00002 -0.00056 2.73628 R29 2.54491 0.00008 0.00108 -0.00055 0.00053 2.54544 R30 2.05670 0.00004 -0.00015 0.00026 0.00011 2.05681 R31 2.51712 -0.00017 0.00131 -0.00092 0.00040 2.51752 R32 2.79143 -0.00005 -0.00018 0.00015 -0.00004 2.79139 R33 2.04993 -0.00005 -0.00013 0.00013 -0.00000 2.04993 R34 2.57982 -0.00003 0.00018 -0.00017 0.00001 2.57983 R35 2.04003 0.00000 -0.00023 0.00027 0.00004 2.04008 R36 2.78661 -0.00002 0.00020 -0.00023 -0.00003 2.78658 R37 2.64436 0.00001 0.00021 -0.00025 -0.00004 2.64432 R38 2.64223 0.00028 -0.00019 0.00029 0.00010 2.64233 R39 2.61445 -0.00019 0.00025 -0.00035 -0.00010 2.61435 R40 2.04795 -0.00000 -0.00031 0.00037 0.00006 2.04801 R41 2.64237 0.00017 -0.00006 0.00012 0.00007 2.64244 R42 2.04790 0.00002 -0.00020 0.00025 0.00005 2.04795 R43 2.64056 0.00002 0.00003 -0.00005 -0.00003 2.64054 R44 2.70956 0.00000 -0.00021 0.00026 0.00006 2.70962 R45 2.61649 -0.00025 0.00027 -0.00037 -0.00010 2.61639 R46 2.04806 0.00005 -0.00025 0.00031 0.00006 2.04812 R47 2.04585 -0.00005 -0.00005 0.00005 -0.00001 2.04584 A1 1.55322 0.00012 -0.00045 0.00054 0.00010 1.55332 A2 1.87012 -0.00030 -0.00013 -0.00053 -0.00066 1.86947 A3 1.79638 0.00008 -0.00238 0.00259 0.00021 1.79659 A4 1.79605 -0.00007 -0.00127 0.00131 0.00005 1.79610 A5 1.90794 -0.00011 0.00052 -0.00060 -0.00008 1.90786 A6 2.09659 -0.00017 0.00058 -0.00070 -0.00012 2.09647 A7 2.27851 0.00029 -0.00109 0.00131 0.00021 2.27873 A8 1.95510 -0.00001 -0.00055 0.00058 0.00003 1.95514 A9 1.99809 0.00007 0.00204 -0.00215 -0.00011 1.99798 A10 2.15906 -0.00001 -0.00095 0.00101 0.00007 2.15912 A11 2.12604 -0.00006 -0.00109 0.00113 0.00004 2.12609 A12 1.92629 0.00003 0.00108 -0.00116 -0.00008 1.92621 A13 2.21129 0.00001 -0.00066 0.00064 -0.00002 2.21127 A14 2.14560 -0.00004 -0.00041 0.00051 0.00010 2.14570 A15 1.93161 0.00020 0.00199 -0.00205 -0.00006 1.93154 A16 1.88771 -0.00001 -0.00062 0.00091 0.00029 1.88801 A17 1.90226 -0.00006 -0.00006 -0.00004 -0.00010 1.90216 A18 1.95944 -0.00003 -0.00036 0.00039 0.00003 1.95948 A19 1.87672 -0.00014 -0.00016 -0.00013 -0.00029 1.87644 A20 1.90541 0.00004 -0.00082 0.00093 0.00011 1.90552 A21 1.97231 -0.00002 0.00114 -0.00121 -0.00007 1.97224 A22 2.00684 0.00002 0.00105 -0.00095 0.00011 2.00695 A23 2.00623 -0.00014 -0.00162 0.00160 -0.00003 2.00621 A24 2.12693 0.00000 -0.00089 0.00027 -0.00062 2.12631 A25 2.10452 0.00017 -0.00029 0.00086 0.00057 2.10508 A26 2.03637 -0.00004 0.00002 -0.00045 -0.00043 2.03594 A27 2.15308 0.00000 0.00102 -0.00125 -0.00023 2.15286 A28 1.94281 0.00005 0.00015 0.00049 0.00063 1.94343 A29 2.07976 -0.00010 -0.00012 0.00002 -0.00010 2.07966 A30 2.10253 0.00005 -0.00076 0.00067 -0.00009 2.10244 A31 2.10022 0.00003 -0.00014 -0.00008 -0.00025 2.09996 A32 2.08220 -0.00002 -0.00001 0.00022 0.00023 2.08243 A33 2.10068 -0.00001 0.00015 -0.00015 0.00002 2.10070 A34 2.10799 0.00014 -0.00093 0.00094 0.00003 2.10802 A35 2.07219 0.00001 -0.00017 0.00001 -0.00015 2.07204 A36 2.08696 -0.00014 0.00101 -0.00085 0.00014 2.08710 A37 2.02727 0.00003 0.00102 0.00017 0.00118 2.02845 A38 2.06481 -0.00006 -0.00039 -0.00018 -0.00057 2.06425 A39 2.17501 0.00003 -0.00075 0.00034 -0.00042 2.17460 A40 2.13802 0.00002 -0.00215 0.00066 -0.00150 2.13652 A41 2.05740 -0.00018 -0.00040 -0.00021 -0.00062 2.05678 A42 2.11684 0.00015 -0.00105 0.00074 -0.00033 2.11651 A43 2.10011 0.00003 0.00179 -0.00065 0.00112 2.10124 A44 2.18923 -0.00007 -0.00006 -0.00005 -0.00010 2.18913 A45 2.02799 -0.00002 -0.00042 0.00040 -0.00002 2.02797 A46 2.14888 -0.00003 -0.00073 0.00034 -0.00039 2.14849 A47 1.93168 -0.00002 -0.00059 0.00043 -0.00016 1.93152 A48 1.93891 0.00008 0.00068 -0.00036 0.00030 1.93922 A49 1.98905 -0.00004 0.00059 -0.00064 -0.00005 1.98900 A50 2.19611 -0.00022 -0.00051 0.00031 -0.00020 2.19591 A51 2.09778 0.00026 -0.00008 0.00032 0.00023 2.09802 A52 1.93427 -0.00014 0.00047 -0.00060 -0.00014 1.93414 A53 2.09954 0.00016 -0.00106 0.00127 0.00021 2.09975 A54 2.24936 -0.00002 0.00060 -0.00068 -0.00008 2.24928 A55 1.99307 0.00008 -0.00004 0.00009 0.00005 1.99312 A56 2.07754 0.00003 0.00005 -0.00004 0.00001 2.07755 A57 2.21257 -0.00010 -0.00001 -0.00005 -0.00005 2.21252 A58 2.12068 -0.00008 -0.00006 0.00002 -0.00004 2.12064 A59 2.08856 0.00002 0.00007 -0.00008 -0.00001 2.08855 A60 2.07395 0.00006 -0.00001 0.00006 0.00005 2.07400 A61 2.10901 -0.00007 -0.00002 -0.00004 -0.00006 2.10894 A62 2.10119 0.00003 0.00027 -0.00030 -0.00002 2.10116 A63 2.07299 0.00004 -0.00025 0.00034 0.00009 2.07308 A64 2.09051 0.00001 -0.00027 0.00035 0.00008 2.09059 A65 2.09908 -0.00003 -0.00021 0.00021 -0.00000 2.09908 A66 2.09359 0.00002 0.00048 -0.00056 -0.00008 2.09351 A67 2.09341 0.00006 0.00053 -0.00060 -0.00007 2.09334 A68 2.09405 0.00017 -0.00003 0.00028 0.00025 2.09430 A69 2.09573 -0.00023 -0.00050 0.00032 -0.00018 2.09555 A70 2.09055 -0.00003 -0.00051 0.00057 0.00006 2.09061 A71 2.09327 0.00002 0.00058 -0.00067 -0.00008 2.09319 A72 2.09936 0.00001 -0.00007 0.00010 0.00003 2.09939 A73 2.10894 -0.00003 0.00029 -0.00034 -0.00005 2.10889 A74 2.07615 0.00002 0.00034 -0.00037 -0.00002 2.07613 A75 2.09809 0.00001 -0.00063 0.00070 0.00007 2.09816 A76 3.15300 -0.00102 -0.00919 -0.00798 -0.01716 3.13584 A77 3.14247 -0.00004 -0.00052 -0.00009 -0.00060 3.14187 D1 0.00997 -0.00001 -0.00147 0.00163 0.00017 0.01014 D2 3.12759 -0.00003 -0.00162 0.00119 -0.00043 3.12717 D3 -0.00910 0.00002 0.00189 -0.00199 -0.00010 -0.00920 D4 3.13704 0.00001 0.00059 -0.00051 0.00007 3.13711 D5 -0.81497 -0.00003 -0.00212 0.00033 -0.00179 -0.81676 D6 1.73593 -0.00002 -0.00052 -0.00234 -0.00287 1.73306 D7 2.95818 -0.00010 -0.00096 -0.00169 -0.00265 2.95554 D8 -0.00713 -0.00007 -0.00122 0.00064 -0.00057 -0.00771 D9 3.13386 0.00000 -0.00029 0.00038 0.00009 3.13395 D10 0.00708 0.00005 0.00077 -0.00039 0.00038 0.00746 D11 -3.13180 0.00002 -0.00200 0.00244 0.00044 -3.13136 D12 0.00051 -0.00003 -0.00057 0.00032 -0.00025 0.00026 D13 3.12586 0.00002 -0.00037 0.00096 0.00059 3.12645 D14 0.00420 0.00007 0.00113 -0.00061 0.00052 0.00471 D15 -3.13681 -0.00001 0.00022 -0.00035 -0.00013 -3.13694 D16 -0.00504 -0.00001 -0.00015 0.00006 -0.00009 -0.00513 D17 3.13395 0.00001 0.00250 -0.00265 -0.00015 3.13380 D18 -3.12814 -0.00007 -0.00040 -0.00064 -0.00104 -3.12919 D19 0.01085 -0.00004 0.00224 -0.00334 -0.00110 0.00975 D20 -0.86052 -0.00001 0.00439 -0.00435 0.00005 -0.86047 D21 -3.01367 -0.00010 0.00398 -0.00413 -0.00015 -3.01382 D22 1.19991 -0.00010 0.00533 -0.00574 -0.00040 1.19950 D23 2.26090 0.00005 0.00467 -0.00358 0.00108 2.26198 D24 0.10774 -0.00004 0.00425 -0.00336 0.00089 0.10863 D25 -1.96186 -0.00004 0.00561 -0.00497 0.00064 -1.96123 D26 -0.00791 0.00001 0.00061 -0.00079 -0.00018 -0.00809 D27 -3.12702 0.00003 0.00076 -0.00038 0.00038 -3.12664 D28 0.00064 0.00001 0.00091 -0.00080 0.00011 0.00075 D29 -3.13956 -0.00001 0.00017 -0.00019 -0.00002 -3.13958 D30 1.14645 -0.00008 0.00074 -0.00319 -0.00246 1.14399 D31 -1.35863 -0.00009 -0.00179 0.00020 -0.00159 -1.36022 D32 -2.66618 -0.00013 -0.00098 -0.00082 -0.00180 -2.66798 D33 -3.02559 0.00003 0.00110 -0.00320 -0.00210 -3.02769 D34 0.75251 0.00002 -0.00142 0.00019 -0.00123 0.75128 D35 -0.55503 -0.00002 -0.00062 -0.00083 -0.00144 -0.55648 D36 -0.92949 -0.00003 -0.00022 -0.00190 -0.00213 -0.93162 D37 2.84861 -0.00004 -0.00275 0.00149 -0.00126 2.84735 D38 1.54106 -0.00008 -0.00194 0.00047 -0.00147 1.53960 D39 -0.03610 -0.00008 -0.00203 0.00202 -0.00002 -0.03612 D40 -2.56456 -0.00012 -0.00423 0.00404 -0.00018 -2.56474 D41 2.45749 -0.00008 0.00054 -0.00151 -0.00097 2.45652 D42 -0.07098 -0.00013 -0.00166 0.00052 -0.00113 -0.07211 D43 0.09910 -0.00007 -0.00225 0.00169 -0.00056 0.09854 D44 2.67136 -0.00007 -0.00165 0.00157 -0.00008 2.67128 D45 -2.35933 -0.00006 -0.00150 0.00028 -0.00122 -2.36055 D46 0.21293 -0.00006 -0.00090 0.00016 -0.00074 0.21218 D47 -2.87541 0.00001 -0.00045 0.00254 0.00211 -2.87331 D48 0.28058 0.00001 -0.00079 0.00317 0.00238 0.28296 D49 -0.27587 0.00004 0.00181 0.00020 0.00201 -0.27386 D50 2.88013 0.00004 0.00146 0.00082 0.00228 2.88241 D51 2.29401 0.00007 0.00037 0.00234 0.00271 2.29672 D52 -0.83318 0.00007 0.00002 0.00297 0.00298 -0.83020 D53 0.06807 -0.00007 -0.00119 -0.00247 -0.00366 0.06440 D54 3.06906 -0.00004 0.00104 -0.00333 -0.00228 3.06678 D55 -2.48884 -0.00009 -0.00322 -0.00029 -0.00351 -2.49235 D56 0.51216 -0.00006 -0.00099 -0.00115 -0.00213 0.51003 D57 1.23294 -0.00007 -0.00200 -0.00222 -0.00422 1.22871 D58 -2.04925 -0.00003 0.00023 -0.00308 -0.00284 -2.05209 D59 -0.20468 0.00006 -0.00073 0.00002 -0.00070 -0.20538 D60 -2.55860 -0.00001 -0.00021 -0.00033 -0.00054 -2.55915 D61 2.31226 0.00008 -0.00198 0.00227 0.00030 2.31256 D62 -0.04166 0.00002 -0.00146 0.00192 0.00046 -0.04120 D63 3.13626 -0.00002 0.00087 -0.00115 -0.00031 3.13596 D64 -0.19925 0.00001 0.00030 -0.00053 -0.00025 -0.19949 D65 -0.01989 -0.00002 0.00121 -0.00178 -0.00058 -0.02047 D66 2.92779 0.00000 0.00065 -0.00116 -0.00052 2.92727 D67 -2.84250 0.00002 -0.00347 0.00248 -0.00102 -2.84351 D68 0.48188 0.00002 -0.00269 0.00063 -0.00207 0.47980 D69 0.48904 -0.00002 -0.00283 0.00177 -0.00109 0.48794 D70 -2.46978 -0.00002 -0.00205 -0.00007 -0.00215 -2.47193 D71 -0.25774 -0.00006 0.00366 -0.00283 0.00082 -0.25692 D72 2.68814 -0.00007 0.00290 -0.00091 0.00195 2.69009 D73 2.74298 0.00008 0.00072 0.00157 0.00229 2.74527 D74 -0.25316 0.00007 -0.00166 0.00254 0.00088 -0.25228 D75 -0.10537 0.00001 0.00156 0.00122 0.00279 -0.10259 D76 3.01088 -0.00001 0.00141 0.00074 0.00215 3.01303 D77 1.23010 0.00001 0.00228 0.00047 0.00275 1.23285 D78 -1.93683 -0.00001 0.00212 -0.00000 0.00212 -1.93472 D79 -2.70194 0.00004 0.00128 0.00113 0.00241 -2.69953 D80 0.41431 0.00002 0.00113 0.00065 0.00178 0.41609 D81 0.00688 -0.00002 -0.00200 0.00202 0.00002 0.00690 D82 -3.13623 -0.00000 -0.00120 0.00135 0.00016 -3.13608 D83 -3.13976 -0.00001 -0.00056 0.00039 -0.00017 -3.13993 D84 0.00032 0.00000 0.00025 -0.00028 -0.00003 0.00028 D85 -3.11220 -0.00001 0.00001 -0.00163 -0.00162 -3.11383 D86 0.02957 -0.00001 -0.00013 -0.00151 -0.00164 0.02794 D87 0.03097 -0.00002 -0.00083 -0.00094 -0.00176 0.02921 D88 -3.11044 -0.00003 -0.00097 -0.00081 -0.00178 -3.11221 D89 -3.13982 -0.00000 -0.00002 -0.00010 -0.00011 -3.13994 D90 0.00380 -0.00001 -0.00001 -0.00020 -0.00022 0.00358 D91 0.00159 -0.00000 0.00012 -0.00022 -0.00010 0.00149 D92 -3.13798 -0.00000 0.00012 -0.00032 -0.00020 -3.13818 D93 3.14039 0.00000 0.00001 0.00008 0.00010 3.14049 D94 -0.00102 0.00000 0.00005 0.00003 0.00008 -0.00094 D95 -0.00103 0.00000 -0.00012 0.00021 0.00008 -0.00094 D96 3.14075 -0.00000 -0.00009 0.00015 0.00007 3.14081 D97 -0.00101 -0.00000 -0.00004 0.00008 0.00004 -0.00098 D98 -3.14149 -0.00000 -0.00002 0.00001 -0.00001 -3.14150 D99 3.13858 0.00000 -0.00005 0.00018 0.00014 3.13872 D100 -0.00190 0.00000 -0.00002 0.00011 0.00009 -0.00181 D101 -0.00014 0.00000 -0.00004 0.00007 0.00004 -0.00010 D102 -3.14117 0.00001 -0.00007 0.00013 0.00006 -3.14110 D103 3.14035 0.00000 -0.00006 0.00015 0.00009 3.14043 D104 -0.00068 0.00001 -0.00009 0.00020 0.00011 -0.00057 D105 0.00069 -0.00000 0.00004 -0.00009 -0.00005 0.00063 D106 -3.14133 -0.00000 0.00007 -0.00010 -0.00003 -3.14136 D107 -3.14147 -0.00000 0.00007 -0.00015 -0.00008 -3.14155 D108 -0.00030 -0.00000 0.00011 -0.00016 -0.00006 -0.00035 D109 -0.00009 -0.00000 0.00004 -0.00005 -0.00001 -0.00010 D110 3.14131 0.00000 0.00001 -0.00000 0.00001 3.14132 D111 -3.14127 -0.00000 0.00001 -0.00004 -0.00003 -3.14130 D112 0.00014 0.00000 -0.00003 0.00002 -0.00001 0.00013 Item Value Threshold Converged? Maximum Force 0.001016 0.000002 NO RMS Force 0.000122 0.000001 NO Maximum Displacement 0.030456 0.000006 NO RMS Displacement 0.003870 0.000004 NO Predicted change in Energy=-1.598055D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.707958 5.283633 7.305420 2 9 0 -1.135445 7.896409 3.784496 3 9 0 3.821985 9.711949 3.918107 4 8 0 3.136679 5.678335 4.873211 5 1 0 3.376681 5.430175 3.954475 6 7 0 5.348631 7.387281 0.975781 7 7 0 4.502659 5.995970 2.525141 8 7 0 5.005717 7.107083 3.114884 9 7 0 2.013252 7.547068 8.468239 10 7 0 -0.435651 9.365011 15.443095 11 6 0 4.729316 6.214010 1.243966 12 6 0 5.500294 7.922478 2.174360 13 6 0 4.930992 7.264331 4.558193 14 6 0 3.525421 6.989467 5.054233 15 6 0 2.379506 8.044011 4.911500 16 6 0 1.039203 7.524443 4.556409 17 6 0 0.083039 8.359211 4.115716 18 6 0 0.278602 9.789965 4.222171 19 6 0 1.555106 10.219436 4.200316 20 6 0 2.588362 9.396947 4.375478 21 6 0 3.030764 7.617870 6.286344 22 6 0 2.279281 6.930303 7.356145 23 6 0 1.068719 5.488542 8.883771 24 6 0 1.324511 6.745355 9.351448 25 6 0 0.940372 7.293355 10.665435 26 6 0 0.268957 6.514575 11.614528 27 6 0 -0.086619 7.043492 12.842439 28 6 0 0.227888 8.372263 13.143680 29 6 0 0.899274 9.160035 12.204989 30 6 0 1.249683 8.620425 10.979035 31 6 0 -0.137949 8.924925 14.415176 32 1 0 4.437426 5.502675 0.484661 33 1 0 5.950156 8.877387 2.402505 34 1 0 0.833889 6.468681 4.668462 35 1 0 -0.577376 10.409253 4.483776 36 1 0 3.635662 8.423111 6.689362 37 1 0 0.550574 4.676595 9.371339 38 1 0 0.019565 5.482115 11.399193 39 1 0 -0.606375 6.432045 13.570761 40 1 0 1.143171 10.189869 12.438705 41 1 0 1.769759 9.224521 10.246479 42 1 0 5.266631 8.265979 4.807450 43 1 0 5.594728 6.535410 5.030129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.225749 0.000000 3 F 5.962632 5.281113 0.000000 4 O 2.848276 4.935200 4.201418 0.000000 5 H 3.746325 5.144948 4.305021 0.981459 0.000000 6 N 7.598959 7.084585 4.048705 4.796165 4.073263 7 N 5.582907 6.081601 4.026434 2.735001 1.905504 8 N 5.635670 6.227783 2.971820 2.937063 2.484087 9 N 2.562906 5.654537 5.353683 4.204578 5.168583 10 N 9.352778 11.771552 12.291183 11.750556 12.728127 11 C 6.836332 6.609099 4.495537 3.999357 3.129037 12 C 6.904570 6.828341 3.009913 4.231625 3.726944 13 C 4.675294 6.148154 2.762325 2.415405 2.478808 14 C 3.358703 4.915125 2.964901 1.379478 1.913893 15 C 3.715039 3.694158 2.418593 2.484190 2.956754 16 C 3.609089 2.337371 3.596733 2.812095 3.195636 17 C 4.719508 1.344840 3.981039 4.133474 4.410593 18 C 5.644157 2.403464 3.557260 5.049550 5.355140 19 C 5.833283 3.578886 2.340070 4.855488 5.129873 20 C 5.126307 4.058031 1.352863 3.791631 4.066199 21 C 2.870016 4.867661 3.258795 2.402074 3.216098 22 C 1.743704 5.034918 4.683759 2.909900 3.876343 23 C 1.715169 6.054648 7.076402 4.516311 5.443166 24 C 2.543598 6.194131 6.675271 4.947433 5.921860 25 C 3.989720 7.212490 7.725265 6.401712 7.378620 26 C 4.706841 8.074108 9.059918 7.373499 8.337284 27 C 6.080805 9.158266 10.101562 8.704131 9.674356 28 C 6.768716 9.469923 9.991171 9.171640 10.149497 29 C 6.299701 8.754515 8.804503 8.419215 9.387246 30 C 4.983938 7.614094 7.593739 7.035463 8.002891 31 C 8.198476 10.726799 11.246730 10.597766 11.575499 32 H 7.349880 6.904764 5.466745 4.580630 3.629055 33 H 7.412820 7.285462 2.742746 4.924833 4.573254 34 H 3.020246 2.588065 4.473314 2.443238 2.837969 35 H 6.281433 2.667361 4.490055 6.027226 6.380121 36 H 3.735224 5.610626 3.061972 3.328842 4.062554 37 H 2.444596 6.665034 8.111390 5.284371 6.156069 38 H 4.432724 8.071337 9.397688 7.234870 8.166809 39 H 6.777129 9.909352 11.114939 9.498732 10.456646 40 H 7.123254 9.238365 8.944554 9.031319 9.981254 41 H 4.917748 7.208420 6.670645 6.581483 7.521209 42 H 5.272419 6.493812 2.229072 3.352153 3.513013 43 H 4.674492 6.978477 3.803894 2.607912 2.701538 6 7 8 9 10 6 N 0.000000 7 N 2.247650 0.000000 8 N 2.184459 1.354782 0.000000 9 N 8.202879 6.627478 6.148727 0.000000 10 N 15.705812 14.234145 13.663510 7.612533 0.000000 11 C 1.353529 1.319213 2.091485 7.832252 15.434408 12 C 1.321374 2.197670 1.339425 7.205089 14.607384 13 C 3.608769 2.434237 1.453771 4.886881 12.316445 14 C 4.485100 2.887618 2.442577 3.775316 11.369334 15 C 4.973618 3.794332 3.317023 3.609915 10.981104 16 C 5.604541 4.296255 4.240921 4.031339 11.139247 17 C 6.207278 5.258125 5.177088 4.830089 11.383769 18 C 6.482062 5.925957 5.547030 5.105751 11.251662 19 C 5.727963 5.415898 4.771962 5.056344 11.449596 20 C 4.818276 4.319135 3.560362 4.528079 11.473353 21 C 5.798945 4.352435 3.770876 2.408528 9.945583 22 C 7.094984 5.399537 5.045097 1.299201 8.871156 23 C 9.190167 7.244419 7.169357 2.302681 7.766265 24 C 9.314366 7.567078 7.250990 1.377376 6.860680 25 C 10.645702 8.979838 8.577444 2.458274 5.386208 26 C 11.821491 10.040426 9.748432 3.742692 4.824871 27 C 13.056712 11.340433 10.980039 4.878184 3.503524 28 C 13.238201 11.690758 11.180567 5.072299 2.590973 29 C 12.207971 10.802553 10.183688 4.219705 3.508471 30 C 10.880584 9.430692 8.845500 2.835353 4.829347 31 C 14.597406 13.095303 12.548245 6.472420 1.157117 32 H 2.150170 2.100275 3.132914 8.590325 16.199360 33 H 2.148904 3.226895 2.129185 7.352693 14.528362 34 H 5.904458 4.275180 4.497256 4.122150 11.229121 35 H 7.520366 7.008572 6.629413 5.547919 11.009868 36 H 6.054107 4.897288 4.047947 2.562044 9.700032 37 H 10.042638 8.014372 8.055979 3.345838 7.734346 38 H 11.860697 9.955450 9.804693 4.102354 5.624699 39 H 13.964530 12.177771 11.885984 5.843069 3.483830 40 H 12.527531 11.276245 10.552558 4.848302 3.492768 41 H 10.105920 8.804053 8.112621 2.456679 5.646981 42 H 3.931987 3.308403 2.067824 4.950019 12.117790 43 H 4.150180 2.785422 2.083725 5.066657 12.361309 11 12 13 14 15 11 C 0.000000 12 C 2.092583 0.000000 13 C 3.482520 2.537699 0.000000 14 C 4.070483 3.614457 1.515664 0.000000 15 C 4.724543 4.152832 2.691246 1.563827 0.000000 16 C 5.128981 5.072861 3.900472 2.591391 1.480693 17 C 5.868281 5.771156 4.989709 3.821911 2.450793 18 C 6.439411 5.911607 5.304382 4.367716 2.817326 19 C 5.904156 4.994499 4.500814 3.878661 2.432672 20 C 4.951883 3.936791 3.173224 2.671095 1.470162 21 C 5.502861 4.806223 2.592753 1.468902 1.579851 22 C 6.623782 6.181443 3.869327 2.618237 2.688249 23 C 8.502522 8.401136 6.064751 4.790983 4.901788 24 C 8.809443 8.386499 6.020908 4.834217 4.744751 25 C 10.212010 9.658521 7.295499 6.185500 5.978492 26 C 11.293082 10.884202 8.490500 7.339452 7.191953 27 C 12.585938 12.074524 9.687824 8.585214 8.365561 28 C 12.904422 12.178939 9.851766 8.844490 8.515046 29 C 11.978828 11.104704 8.849969 7.920942 7.525396 30 C 10.614624 9.801894 7.524510 6.553036 6.198689 31 C 14.301052 13.514150 11.207670 10.236871 9.870839 32 H 1.080621 3.136912 4.465501 4.891144 5.503664 33 H 3.150594 1.079943 2.878825 4.058971 4.442872 34 H 5.192917 5.487204 4.175102 2.768463 2.220285 35 H 7.500495 6.961000 6.343358 5.371527 3.810574 36 H 5.977335 4.910471 2.750006 2.177415 2.209624 37 H 9.267131 9.318368 7.003629 5.730314 5.880021 38 H 11.218113 11.004149 8.608002 7.404165 7.363613 39 H 13.433801 13.015020 10.610444 9.482283 9.300361 40 H 12.409274 11.379032 9.220024 8.393337 7.924144 41 H 9.943208 8.987286 6.796495 5.919226 5.497945 42 H 4.147011 2.665662 1.085394 2.173062 2.897514 43 H 3.897084 3.176207 1.092975 2.118674 3.553533 16 17 18 19 20 16 C 0.000000 17 C 1.343614 0.000000 18 C 2.413052 1.447976 0.000000 19 C 2.766938 2.373726 1.346991 0.000000 20 C 2.436987 2.724155 2.347968 1.332212 0.000000 21 C 2.639643 3.735009 4.068562 3.646536 2.648064 22 C 3.119186 4.167210 4.690648 4.615418 3.881269 23 C 4.782449 5.652137 6.391951 6.674779 6.157082 24 C 4.866289 5.617711 6.055828 6.217441 5.778281 25 C 6.114194 6.691031 6.941661 7.123034 6.834071 26 C 7.171482 7.724600 8.085495 8.387534 8.129672 27 C 8.375983 8.826982 9.054586 9.352442 9.186061 28 C 8.667079 9.029136 9.033592 9.228072 9.138008 29 C 7.822757 8.169694 8.031652 8.101064 8.013139 30 C 6.518865 6.966667 6.925752 6.971453 6.782479 31 C 10.027080 10.317352 10.238123 10.434824 10.413987 32 H 5.675790 6.348625 7.045966 6.660458 5.807138 33 H 5.530572 6.134057 6.025820 4.934540 3.932458 34 H 1.081361 2.107939 3.396828 3.848048 3.426187 35 H 3.307678 2.185015 1.088419 2.159597 3.325416 36 H 3.478318 4.387353 4.384652 3.708214 2.720157 37 H 5.615384 6.434425 7.261849 7.646675 7.168886 38 H 7.213491 7.831395 8.374624 8.753510 8.441398 39 H 9.228207 9.674045 9.972710 10.335452 10.175963 40 H 8.321412 8.587627 8.271568 8.248734 8.230002 41 H 5.983383 6.417168 6.231819 6.131233 5.930303 42 H 4.299308 5.230374 5.248382 4.237927 2.939186 43 H 4.685659 5.877169 6.285388 5.529844 4.201808 21 22 23 24 25 21 C 0.000000 22 C 1.477143 0.000000 23 C 3.889767 2.424412 0.000000 24 C 3.614891 2.219690 1.365185 0.000000 25 C 4.863279 3.588298 2.539321 1.474594 0.000000 26 C 6.101998 4.727373 3.024798 2.507785 1.399312 27 C 7.282195 5.975760 4.407236 3.777194 2.420019 28 C 7.446360 6.307378 5.212454 4.269712 2.795242 29 C 6.477027 5.512478 4.953692 3.762207 2.420002 30 C 5.118468 4.128185 3.772475 2.484054 1.398260 31 C 8.821964 7.723434 6.622781 5.703565 4.229108 32 H 6.333425 7.342548 9.049499 9.479156 10.912565 33 H 5.019307 6.465680 8.793151 8.615681 9.791992 34 H 2.960479 3.086405 4.334125 4.716737 6.054346 35 H 4.905073 5.339858 6.803159 6.382440 7.086980 36 H 1.084776 2.124347 4.473961 3.904227 4.934582 37 H 4.931494 3.482618 1.079562 2.208878 2.945176 38 H 6.306345 4.852813 2.725457 2.737137 2.160296 39 H 8.227860 6.869986 5.065966 4.650708 3.402235 40 H 6.930348 6.143934 5.894538 4.629116 3.402265 41 H 4.455797 3.725195 4.038065 2.673124 2.143084 42 H 2.757948 4.147788 6.477115 6.204879 7.347006 43 H 3.053474 4.069211 6.035830 6.078866 7.348073 26 27 28 29 30 26 C 0.000000 27 C 1.383457 0.000000 28 C 2.406449 1.398319 0.000000 29 C 2.782876 2.420347 1.397313 0.000000 30 C 2.408377 2.782929 2.406520 1.384532 0.000000 31 C 3.717390 2.452739 1.433867 2.452760 3.718240 32 H 11.927868 13.249747 13.645714 12.777359 11.402366 33 H 11.077919 12.198281 12.180819 11.030866 9.783524 34 H 6.969152 8.245704 8.707478 8.002930 6.680285 35 H 8.168991 9.024214 8.932621 7.959785 6.980433 36 H 6.263744 7.322506 7.298886 6.201050 4.912548 37 H 2.913654 4.249324 5.290808 5.315298 4.315928 38 H 1.083762 2.128880 3.382246 3.866560 3.396868 39 H 2.144729 1.083728 2.154725 3.402093 3.866652 40 H 3.866691 3.402216 2.153699 1.083821 2.145958 41 H 3.386410 3.865493 3.390794 2.144217 1.082613 42 H 8.624412 9.732051 9.741302 8.636940 7.372243 43 H 8.468682 9.673057 9.899833 8.967416 7.656120 31 32 33 34 35 31 C 0.000000 32 H 15.056730 0.000000 33 H 13.467426 4.165952 0.000000 34 H 10.098318 5.605608 6.092013 0.000000 35 H 10.051320 8.075622 7.020469 4.189735 0.000000 36 H 8.612791 6.904352 4.892892 3.969102 5.153548 37 H 6.630435 9.734633 9.765592 5.040723 7.617342 38 H 4.579728 11.774758 11.297796 6.851217 8.512110 39 H 2.673371 14.055236 13.179444 9.018127 9.919290 40 H 2.673535 13.255983 11.205134 8.620879 8.141824 41 H 4.594251 10.782471 8.895176 6.291643 6.334144 42 H 11.043192 5.197108 2.573867 4.785270 6.233042 43 H 11.253998 4.802829 3.537739 4.775023 7.307532 36 37 38 39 40 36 H 0.000000 37 H 5.545012 0.000000 38 H 6.626321 2.245668 0.000000 39 H 8.325436 4.696305 2.451504 0.000000 40 H 6.510676 6.336883 4.950355 4.296941 0.000000 41 H 4.095966 4.789145 4.289234 4.949221 2.475957 42 H 2.495264 7.480238 8.873144 10.707527 8.884837 43 H 3.186597 6.909760 8.529762 10.554939 9.383945 41 42 43 41 H 0.000000 42 H 6.536815 0.000000 43 H 7.005141 1.775416 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3197108 0.0637660 0.0616098 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.2419895705 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-980.chk" B after Tr= 0.001941 0.001179 -0.001399 Rot= 1.000000 -0.000062 0.000048 -0.000011 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36039468. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3315 1216. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2861 1858. Error on total polarization charges = 0.00951 SCF Done: E(RCAM-B3LYP) = -1754.11765992 A.U. after 11 cycles NFock= 11 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 -0.000010222 0.000040128 -0.000033416 2 9 0.000336096 0.000159013 0.000051150 3 9 0.000400033 0.000082841 -0.000038857 4 8 -0.000083174 -0.000092165 0.000298359 5 1 0.000061013 0.000016689 -0.000072006 6 7 0.000101157 0.000089931 0.000257141 7 7 0.000053007 -0.000177299 -0.000097769 8 7 -0.000041020 0.000154948 0.000207860 9 7 0.000056700 0.000022216 -0.000172631 10 7 -0.000112127 0.000495813 0.000636978 11 6 -0.000007943 0.000107613 0.000027918 12 6 0.000019776 -0.000026897 -0.000631404 13 6 0.000259013 -0.000098158 -0.000101741 14 6 -0.000170328 0.000142461 0.000086561 15 6 -0.000077445 -0.000032735 0.000068640 16 6 0.000286011 0.000039595 0.000087007 17 6 -0.000612696 -0.000168537 -0.000204613 18 6 0.000037590 0.000095411 0.000080287 19 6 0.000177987 -0.000253478 -0.000205257 20 6 -0.000550769 0.000127403 0.000222947 21 6 -0.000005533 -0.000101837 -0.000185340 22 6 0.000002792 0.000219724 0.000068500 23 6 -0.000002605 -0.000159912 0.000041493 24 6 -0.000087524 -0.000098639 0.000019799 25 6 -0.000043057 -0.000134301 -0.000017428 26 6 -0.000071114 -0.000044728 0.000114917 27 6 -0.000025843 -0.000151305 -0.000048174 28 6 0.000135808 0.000304078 -0.000093325 29 6 0.000058201 -0.000084847 -0.000190631 30 6 0.000060698 0.000335883 0.000148598 31 6 0.000010064 -0.000739997 -0.000587516 32 1 0.000001102 0.000013432 0.000048723 33 1 -0.000037516 -0.000037758 0.000029832 34 1 -0.000009141 0.000034198 0.000065266 35 1 -0.000031212 -0.000030451 0.000056832 36 1 0.000029387 -0.000071753 -0.000022693 37 1 0.000003938 0.000049512 0.000049914 38 1 -0.000007137 0.000031018 0.000016173 39 1 -0.000005614 -0.000016596 -0.000010708 40 1 0.000012521 0.000027313 -0.000008867 41 1 -0.000023019 -0.000027659 0.000034257 42 1 0.000065965 -0.000056224 0.000008725 43 1 -0.000153821 0.000016054 -0.000005501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000739997 RMS 0.000185136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000783286 RMS 0.000100222 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= -7.90D-06 DEPred=-1.60D-05 R= 4.94D-01 Trust test= 4.94D-01 RLast= 2.30D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 1 0 Eigenvalues --- 0.00314 0.01024 0.01065 0.01100 0.01161 Eigenvalues --- 0.01441 0.01591 0.01632 0.01650 0.01680 Eigenvalues --- 0.01756 0.01803 0.01873 0.01986 0.02064 Eigenvalues --- 0.02115 0.02123 0.02144 0.02173 0.02178 Eigenvalues --- 0.02208 0.02209 0.02230 0.02235 0.02240 Eigenvalues --- 0.02266 0.02337 0.02398 0.02486 0.02518 Eigenvalues --- 0.02534 0.02559 0.02585 0.02747 0.02900 Eigenvalues --- 0.03261 0.04598 0.05382 0.05641 0.06456 Eigenvalues --- 0.08323 0.09137 0.09256 0.10907 0.12420 Eigenvalues --- 0.12887 0.15774 0.15853 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16088 Eigenvalues --- 0.16265 0.17508 0.17917 0.20430 0.20832 Eigenvalues --- 0.22008 0.22517 0.22917 0.23199 0.23358 Eigenvalues --- 0.23766 0.24055 0.24212 0.24508 0.24643 Eigenvalues --- 0.24879 0.24977 0.25000 0.25775 0.25909 Eigenvalues --- 0.29179 0.29826 0.30404 0.30564 0.31277 Eigenvalues --- 0.33084 0.33233 0.33527 0.34506 0.34927 Eigenvalues --- 0.34995 0.35242 0.35266 0.35372 0.35417 Eigenvalues --- 0.35465 0.35475 0.35625 0.35672 0.35805 Eigenvalues --- 0.35925 0.35992 0.36054 0.39748 0.40343 Eigenvalues --- 0.41360 0.42145 0.42738 0.45945 0.46305 Eigenvalues --- 0.46929 0.47071 0.48073 0.48641 0.49029 Eigenvalues --- 0.50067 0.50171 0.51502 0.52032 0.53597 Eigenvalues --- 0.54757 0.55658 0.56576 0.58617 0.59945 Eigenvalues --- 0.62259 0.64826 1.40536 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-1.05519385D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.96910 0.13846 0.12264 -0.21939 -0.08981 RFO-DIIS coefs: 0.07900 Iteration 1 RMS(Cart)= 0.00187124 RMS(Int)= 0.00000235 Iteration 2 RMS(Cart)= 0.00000262 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29512 0.00005 -0.00009 0.00011 0.00003 3.29515 R2 3.24120 -0.00001 0.00017 -0.00012 0.00005 3.24125 R3 2.54138 -0.00037 -0.00022 -0.00028 -0.00050 2.54088 R4 2.55654 0.00040 0.00028 0.00034 0.00062 2.55716 R5 1.85469 0.00008 0.00047 -0.00019 0.00028 1.85497 R6 2.60683 0.00005 -0.00023 0.00012 -0.00011 2.60673 R7 2.55780 -0.00002 -0.00025 0.00009 -0.00016 2.55764 R8 2.49704 -0.00032 -0.00025 -0.00022 -0.00047 2.49657 R9 2.56017 0.00008 0.00016 0.00001 0.00017 2.56034 R10 2.49295 -0.00003 0.00009 -0.00009 -0.00000 2.49295 R11 2.53115 0.00029 0.00022 0.00022 0.00044 2.53159 R12 2.74723 0.00015 -0.00030 0.00047 0.00017 2.74740 R13 2.45513 -0.00010 -0.00014 -0.00003 -0.00017 2.45497 R14 2.60286 0.00018 -0.00026 0.00044 0.00018 2.60305 R15 2.18663 0.00078 -0.00108 0.00109 0.00000 2.18664 R16 2.04208 -0.00004 0.00010 -0.00015 -0.00005 2.04203 R17 2.04080 -0.00004 0.00009 -0.00014 -0.00005 2.04075 R18 2.86419 0.00032 -0.00003 0.00071 0.00068 2.86487 R19 2.05110 -0.00003 -0.00006 0.00003 -0.00003 2.05107 R20 2.06542 -0.00011 0.00028 -0.00041 -0.00012 2.06530 R21 2.95520 0.00006 0.00081 -0.00032 0.00049 2.95570 R22 2.77582 -0.00012 -0.00003 -0.00036 -0.00039 2.77543 R23 2.79810 -0.00010 -0.00010 -0.00023 -0.00033 2.79777 R24 2.77820 -0.00002 0.00021 -0.00042 -0.00021 2.77800 R25 2.98549 -0.00012 0.00044 -0.00039 0.00005 2.98554 R26 2.53906 0.00018 0.00008 0.00021 0.00029 2.53935 R27 2.04348 -0.00002 0.00005 -0.00009 -0.00004 2.04344 R28 2.73628 0.00002 -0.00044 0.00017 -0.00027 2.73600 R29 2.54544 0.00005 0.00012 0.00013 0.00024 2.54569 R30 2.05681 0.00002 0.00011 -0.00001 0.00010 2.05691 R31 2.51752 -0.00019 0.00011 -0.00014 -0.00003 2.51748 R32 2.79139 -0.00003 0.00000 -0.00008 -0.00008 2.79132 R33 2.04993 -0.00005 0.00014 -0.00019 -0.00005 2.04988 R34 2.57983 -0.00001 0.00002 -0.00002 0.00000 2.57983 R35 2.04008 -0.00002 0.00010 -0.00009 0.00001 2.04009 R36 2.78658 -0.00000 -0.00004 0.00001 -0.00003 2.78655 R37 2.64432 0.00006 -0.00016 0.00018 0.00002 2.64434 R38 2.64233 0.00022 -0.00020 0.00049 0.00029 2.64261 R39 2.61435 -0.00016 0.00008 -0.00029 -0.00021 2.61414 R40 2.04801 -0.00003 0.00018 -0.00017 0.00001 2.04802 R41 2.64244 0.00010 -0.00013 0.00025 0.00013 2.64257 R42 2.04795 0.00000 0.00009 -0.00005 0.00005 2.04800 R43 2.64054 0.00006 -0.00009 0.00014 0.00004 2.64058 R44 2.70962 -0.00002 0.00014 -0.00012 0.00002 2.70963 R45 2.61639 -0.00019 0.00012 -0.00038 -0.00026 2.61613 R46 2.04812 0.00003 0.00008 0.00001 0.00009 2.04821 R47 2.04584 -0.00005 0.00010 -0.00017 -0.00006 2.04578 A1 1.55332 0.00007 -0.00024 0.00039 0.00015 1.55347 A2 1.86947 -0.00009 0.00031 -0.00090 -0.00059 1.86887 A3 1.79659 0.00001 0.00034 -0.00033 0.00002 1.79661 A4 1.79610 -0.00005 0.00017 -0.00019 -0.00002 1.79608 A5 1.90786 -0.00013 -0.00021 -0.00009 -0.00030 1.90756 A6 2.09647 -0.00000 0.00007 -0.00014 -0.00007 2.09640 A7 2.27873 0.00013 0.00015 0.00025 0.00040 2.27912 A8 1.95514 -0.00003 0.00013 -0.00016 -0.00003 1.95511 A9 1.99798 0.00009 -0.00024 0.00036 0.00012 1.99810 A10 2.15912 -0.00002 -0.00001 0.00002 0.00001 2.15913 A11 2.12609 -0.00007 0.00024 -0.00038 -0.00014 2.12595 A12 1.92621 0.00007 -0.00006 0.00023 0.00018 1.92639 A13 2.21127 0.00000 -0.00019 0.00018 -0.00001 2.21126 A14 2.14570 -0.00008 0.00025 -0.00041 -0.00016 2.14554 A15 1.93154 0.00026 -0.00028 0.00104 0.00076 1.93230 A16 1.88801 -0.00011 0.00015 -0.00022 -0.00008 1.88793 A17 1.90216 -0.00002 -0.00034 0.00034 0.00001 1.90216 A18 1.95948 -0.00003 0.00009 -0.00005 0.00004 1.95952 A19 1.87644 -0.00015 0.00012 -0.00082 -0.00070 1.87574 A20 1.90552 0.00004 0.00025 -0.00029 -0.00004 1.90548 A21 1.97224 -0.00001 -0.00065 0.00053 -0.00012 1.97213 A22 2.00695 -0.00003 -0.00002 0.00052 0.00050 2.00745 A23 2.00621 -0.00012 0.00031 -0.00130 -0.00099 2.00521 A24 2.12631 0.00007 0.00090 -0.00076 0.00014 2.12645 A25 2.10508 0.00011 -0.00017 0.00067 0.00050 2.10558 A26 2.03594 -0.00003 -0.00074 0.00024 -0.00050 2.03545 A27 2.15286 0.00005 0.00103 -0.00092 0.00011 2.15296 A28 1.94343 -0.00000 0.00026 0.00022 0.00047 1.94391 A29 2.07966 -0.00007 -0.00025 0.00019 -0.00006 2.07960 A30 2.10244 0.00007 -0.00032 0.00013 -0.00019 2.10225 A31 2.09996 0.00008 -0.00017 0.00039 0.00022 2.10018 A32 2.08243 -0.00005 0.00023 -0.00031 -0.00007 2.08236 A33 2.10070 -0.00003 -0.00007 -0.00008 -0.00015 2.10055 A34 2.10802 0.00012 -0.00005 0.00031 0.00026 2.10828 A35 2.07204 0.00003 -0.00019 0.00014 -0.00005 2.07199 A36 2.08710 -0.00014 0.00012 -0.00034 -0.00022 2.08688 A37 2.02845 -0.00001 0.00080 -0.00021 0.00059 2.02904 A38 2.06425 -0.00004 -0.00033 -0.00015 -0.00049 2.06376 A39 2.17460 0.00004 -0.00040 0.00027 -0.00013 2.17447 A40 2.13652 0.00009 -0.00079 0.00041 -0.00039 2.13613 A41 2.05678 -0.00006 0.00037 -0.00080 -0.00043 2.05635 A42 2.11651 0.00006 -0.00075 0.00063 -0.00012 2.11639 A43 2.10124 -0.00000 0.00053 0.00011 0.00064 2.10188 A44 2.18913 -0.00009 0.00017 -0.00059 -0.00042 2.18871 A45 2.02797 -0.00000 0.00032 -0.00042 -0.00010 2.02787 A46 2.14849 -0.00008 -0.00020 -0.00014 -0.00034 2.14815 A47 1.93152 0.00002 -0.00028 0.00048 0.00020 1.93172 A48 1.93922 0.00007 -0.00019 0.00054 0.00035 1.93957 A49 1.98900 -0.00002 0.00015 -0.00019 -0.00004 1.98896 A50 2.19591 -0.00018 0.00017 -0.00065 -0.00047 2.19543 A51 2.09802 0.00019 -0.00031 0.00081 0.00051 2.09852 A52 1.93414 -0.00008 0.00020 -0.00041 -0.00021 1.93393 A53 2.09975 0.00011 0.00002 0.00042 0.00045 2.10020 A54 2.24928 -0.00003 -0.00022 -0.00002 -0.00024 2.24904 A55 1.99312 0.00006 -0.00022 0.00036 0.00014 1.99326 A56 2.07755 0.00003 -0.00012 0.00014 0.00002 2.07757 A57 2.21252 -0.00008 0.00034 -0.00050 -0.00016 2.21236 A58 2.12064 -0.00007 0.00028 -0.00041 -0.00014 2.12050 A59 2.08855 0.00002 -0.00012 0.00014 0.00002 2.08857 A60 2.07400 0.00005 -0.00016 0.00028 0.00012 2.07412 A61 2.10894 -0.00002 0.00011 -0.00017 -0.00006 2.10888 A62 2.10116 0.00003 -0.00021 0.00024 0.00002 2.10119 A63 2.07308 -0.00000 0.00011 -0.00007 0.00004 2.07311 A64 2.09059 -0.00003 0.00021 -0.00021 -0.00000 2.09059 A65 2.09908 -0.00000 0.00019 -0.00018 0.00000 2.09909 A66 2.09351 0.00004 -0.00040 0.00040 -0.00000 2.09351 A67 2.09334 0.00007 -0.00045 0.00049 0.00004 2.09337 A68 2.09430 -0.00015 0.00017 -0.00031 -0.00014 2.09416 A69 2.09555 0.00008 0.00028 -0.00018 0.00010 2.09566 A70 2.09061 -0.00001 0.00035 -0.00029 0.00005 2.09066 A71 2.09319 0.00002 -0.00042 0.00037 -0.00004 2.09314 A72 2.09939 -0.00001 0.00007 -0.00008 -0.00001 2.09938 A73 2.10889 -0.00005 -0.00005 -0.00010 -0.00014 2.10875 A74 2.07613 0.00003 -0.00027 0.00027 -0.00001 2.07612 A75 2.09816 0.00003 0.00032 -0.00017 0.00015 2.09831 A76 3.13584 0.00049 0.00104 0.00426 0.00530 3.14114 A77 3.14187 -0.00000 -0.00001 -0.00042 -0.00043 3.14144 D1 0.01014 -0.00002 -0.00149 0.00061 -0.00088 0.00926 D2 3.12717 -0.00003 -0.00069 -0.00061 -0.00129 3.12587 D3 -0.00920 0.00003 0.00144 -0.00043 0.00101 -0.00819 D4 3.13711 0.00001 0.00054 -0.00005 0.00049 3.13761 D5 -0.81676 -0.00001 -0.00131 0.00014 -0.00117 -0.81794 D6 1.73306 0.00008 -0.00064 0.00029 -0.00035 1.73271 D7 2.95554 -0.00002 -0.00055 0.00002 -0.00053 2.95501 D8 -0.00771 -0.00003 -0.00006 -0.00106 -0.00112 -0.00882 D9 3.13395 -0.00000 0.00027 -0.00019 0.00009 3.13403 D10 0.00746 0.00002 -0.00046 0.00101 0.00055 0.00801 D11 -3.13136 0.00001 0.00116 -0.00066 0.00049 -3.13086 D12 0.00026 -0.00002 -0.00079 0.00002 -0.00077 -0.00051 D13 3.12645 0.00002 -0.00046 0.00130 0.00085 3.12729 D14 0.00471 0.00003 0.00053 0.00066 0.00119 0.00590 D15 -3.13694 0.00000 0.00020 -0.00019 0.00001 -3.13693 D16 -0.00513 -0.00000 0.00082 -0.00069 0.00013 -0.00500 D17 3.13380 0.00001 -0.00072 0.00091 0.00019 3.13399 D18 -3.12919 -0.00004 0.00044 -0.00215 -0.00170 -3.13089 D19 0.00975 -0.00003 -0.00110 -0.00054 -0.00164 0.00811 D20 -0.86047 -0.00002 0.00135 -0.00389 -0.00254 -0.86301 D21 -3.01382 -0.00009 0.00131 -0.00435 -0.00303 -3.01686 D22 1.19950 -0.00006 0.00112 -0.00407 -0.00295 1.19656 D23 2.26198 0.00002 0.00176 -0.00230 -0.00054 2.26144 D24 0.10863 -0.00004 0.00172 -0.00275 -0.00103 0.10760 D25 -1.96123 -0.00002 0.00153 -0.00248 -0.00094 -1.96217 D26 -0.00809 0.00001 0.00109 -0.00060 0.00049 -0.00761 D27 -3.12664 0.00002 0.00033 0.00056 0.00089 -3.12575 D28 0.00075 0.00001 0.00007 0.00026 0.00032 0.00107 D29 -3.13958 -0.00000 -0.00033 0.00008 -0.00025 -3.13983 D30 1.14399 0.00007 0.00163 0.00036 0.00199 1.14597 D31 -1.36022 0.00002 0.00131 -0.00034 0.00097 -1.35925 D32 -2.66798 -0.00001 0.00100 -0.00031 0.00069 -2.66729 D33 -3.02769 0.00009 0.00168 0.00077 0.00245 -3.02524 D34 0.75128 0.00004 0.00137 0.00007 0.00144 0.75272 D35 -0.55648 0.00001 0.00105 0.00010 0.00115 -0.55532 D36 -0.93162 0.00003 0.00212 -0.00015 0.00197 -0.92965 D37 2.84735 -0.00002 0.00181 -0.00085 0.00096 2.84831 D38 1.53960 -0.00005 0.00149 -0.00082 0.00067 1.54027 D39 -0.03612 -0.00007 0.00035 -0.00185 -0.00150 -0.03761 D40 -2.56474 -0.00009 -0.00069 -0.00111 -0.00179 -2.56654 D41 2.45652 -0.00001 0.00048 -0.00115 -0.00068 2.45584 D42 -0.07211 -0.00003 -0.00056 -0.00041 -0.00097 -0.07308 D43 0.09854 -0.00004 -0.00003 -0.00112 -0.00115 0.09739 D44 2.67128 -0.00005 0.00054 -0.00191 -0.00137 2.66991 D45 -2.36055 -0.00000 0.00096 -0.00111 -0.00015 -2.36070 D46 0.21218 -0.00001 0.00153 -0.00191 -0.00037 0.21181 D47 -2.87331 -0.00001 0.00024 0.00186 0.00210 -2.87121 D48 0.28296 -0.00001 0.00063 0.00176 0.00239 0.28535 D49 -0.27386 0.00003 0.00148 0.00081 0.00228 -0.27157 D50 2.88241 0.00004 0.00187 0.00071 0.00258 2.88499 D51 2.29672 0.00006 0.00087 0.00172 0.00259 2.29931 D52 -0.83020 0.00007 0.00126 0.00162 0.00288 -0.82731 D53 0.06440 -0.00005 -0.00156 -0.00213 -0.00369 0.06072 D54 3.06678 -0.00004 -0.00044 -0.00255 -0.00298 3.06380 D55 -2.49235 -0.00006 -0.00222 -0.00146 -0.00368 -2.49603 D56 0.51003 -0.00005 -0.00110 -0.00188 -0.00298 0.50705 D57 1.22871 -0.00004 -0.00163 -0.00241 -0.00404 1.22467 D58 -2.05209 -0.00003 -0.00051 -0.00283 -0.00334 -2.05543 D59 -0.20538 0.00003 -0.00128 0.00088 -0.00040 -0.20578 D60 -2.55915 -0.00001 -0.00035 -0.00050 -0.00084 -2.55999 D61 2.31256 0.00003 -0.00175 0.00191 0.00016 2.31272 D62 -0.04120 -0.00001 -0.00082 0.00054 -0.00029 -0.04149 D63 3.13596 -0.00001 0.00024 -0.00079 -0.00055 3.13541 D64 -0.19949 -0.00000 -0.00049 -0.00007 -0.00056 -0.20005 D65 -0.02047 -0.00002 -0.00015 -0.00069 -0.00084 -0.02131 D66 2.92727 -0.00001 -0.00088 0.00003 -0.00085 2.92642 D67 -2.84351 0.00002 -0.00134 0.00079 -0.00055 -2.84406 D68 0.47980 0.00002 -0.00166 0.00125 -0.00041 0.47939 D69 0.48794 -0.00000 -0.00063 0.00006 -0.00058 0.48736 D70 -2.47193 -0.00000 -0.00096 0.00052 -0.00044 -2.47236 D71 -0.25692 -0.00007 0.00100 -0.00125 -0.00025 -0.25717 D72 2.69009 -0.00008 0.00137 -0.00181 -0.00044 2.68965 D73 2.74527 0.00006 0.00118 0.00160 0.00277 2.74804 D74 -0.25228 0.00006 -0.00009 0.00215 0.00206 -0.25022 D75 -0.10259 -0.00001 0.00116 0.00032 0.00148 -0.10111 D76 3.01303 -0.00001 0.00201 -0.00098 0.00103 3.01406 D77 1.23285 0.00000 0.00144 -0.00002 0.00142 1.23427 D78 -1.93472 -0.00000 0.00229 -0.00132 0.00097 -1.93375 D79 -2.69953 0.00002 0.00047 0.00133 0.00180 -2.69773 D80 0.41609 0.00002 0.00133 0.00003 0.00135 0.41744 D81 0.00690 -0.00003 -0.00118 0.00020 -0.00098 0.00592 D82 -3.13608 -0.00001 -0.00076 0.00040 -0.00036 -3.13643 D83 -3.13993 -0.00001 -0.00018 -0.00023 -0.00041 -3.14033 D84 0.00028 0.00000 0.00025 -0.00003 0.00022 0.00050 D85 -3.11383 -0.00001 -0.00056 -0.00080 -0.00136 -3.11519 D86 0.02794 -0.00001 -0.00054 -0.00091 -0.00145 0.02648 D87 0.02921 -0.00002 -0.00101 -0.00101 -0.00201 0.02720 D88 -3.11221 -0.00003 -0.00098 -0.00112 -0.00210 -3.11432 D89 -3.13994 -0.00000 -0.00007 -0.00007 -0.00015 -3.14008 D90 0.00358 -0.00001 -0.00008 -0.00019 -0.00027 0.00331 D91 0.00149 -0.00000 -0.00009 0.00004 -0.00006 0.00143 D92 -3.13818 -0.00000 -0.00010 -0.00007 -0.00017 -3.13835 D93 3.14049 0.00000 0.00005 0.00010 0.00015 3.14064 D94 -0.00094 0.00000 0.00011 -0.00000 0.00011 -0.00083 D95 -0.00094 0.00000 0.00007 -0.00001 0.00006 -0.00088 D96 3.14081 -0.00000 0.00014 -0.00012 0.00002 3.14083 D97 -0.00098 -0.00000 0.00005 -0.00003 0.00001 -0.00096 D98 -3.14150 -0.00000 0.00003 -0.00007 -0.00004 -3.14155 D99 3.13872 0.00000 0.00005 0.00008 0.00013 3.13885 D100 -0.00181 0.00000 0.00004 0.00004 0.00007 -0.00173 D101 -0.00010 0.00000 0.00003 -0.00000 0.00002 -0.00007 D102 -3.14110 0.00000 0.00001 0.00005 0.00006 -3.14104 D103 3.14043 0.00000 0.00004 0.00003 0.00008 3.14051 D104 -0.00057 0.00000 0.00003 0.00008 0.00012 -0.00045 D105 0.00063 0.00000 -0.00005 0.00003 -0.00002 0.00061 D106 -3.14136 0.00000 -0.00006 0.00005 -0.00002 -3.14138 D107 -3.14155 -0.00000 -0.00004 -0.00002 -0.00006 3.14158 D108 -0.00035 -0.00000 -0.00005 -0.00000 -0.00006 -0.00041 D109 -0.00010 -0.00000 0.00000 -0.00003 -0.00003 -0.00013 D110 3.14132 0.00000 -0.00006 0.00008 0.00002 3.14134 D111 -3.14130 -0.00000 0.00002 -0.00004 -0.00002 -3.14132 D112 0.00013 0.00000 -0.00005 0.00007 0.00002 0.00015 Item Value Threshold Converged? Maximum Force 0.000783 0.000002 NO RMS Force 0.000100 0.000001 NO Maximum Displacement 0.010900 0.000006 NO RMS Displacement 0.001871 0.000004 NO Predicted change in Energy=-5.116637D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709606 5.284433 7.305853 2 9 0 -1.135157 7.896740 3.783235 3 9 0 3.823489 9.713630 3.922597 4 8 0 3.135685 5.678768 4.876037 5 1 0 3.374427 5.429892 3.957009 6 7 0 5.349063 7.386369 0.974733 7 7 0 4.503286 5.994966 2.524145 8 7 0 5.004813 7.106904 3.113844 9 7 0 2.012658 7.548190 8.468435 10 7 0 -0.434757 9.367776 15.442361 11 6 0 4.729950 6.213104 1.242989 12 6 0 5.499389 7.922219 2.172917 13 6 0 4.930469 7.263747 4.557310 14 6 0 3.524753 6.990069 5.054700 15 6 0 2.379062 8.045258 4.912095 16 6 0 1.038842 7.525575 4.557587 17 6 0 0.082966 8.359664 4.114526 18 6 0 0.278806 9.790413 4.218544 19 6 0 1.555338 10.220250 4.197663 20 6 0 2.588235 9.398042 4.376113 21 6 0 3.030941 7.618991 6.286637 22 6 0 2.279465 6.931627 7.356518 23 6 0 1.071074 5.488243 8.884660 24 6 0 1.324940 6.745638 9.351828 25 6 0 0.940348 7.293187 10.665851 26 6 0 0.268558 6.513945 11.614316 27 6 0 -0.087305 7.042261 12.842275 28 6 0 0.227257 8.370922 13.144260 29 6 0 0.898981 9.159137 12.206150 30 6 0 1.249712 8.620244 10.980126 31 6 0 -0.138921 8.922817 14.416001 32 1 0 4.439098 5.501209 0.483848 33 1 0 5.948312 8.877589 2.400871 34 1 0 0.832985 6.470211 4.672174 35 1 0 -0.577649 10.410038 4.478008 36 1 0 3.636610 8.423809 6.689273 37 1 0 0.554319 4.675777 9.372849 38 1 0 0.019040 5.481647 11.398325 39 1 0 -0.607393 6.430517 13.570147 40 1 0 1.142866 10.188877 12.440512 41 1 0 1.770044 9.224575 10.247994 42 1 0 5.267490 8.264855 4.806802 43 1 0 5.593306 6.533870 5.028881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227396 0.000000 3 F 5.960931 5.282866 0.000000 4 O 2.844856 4.934947 4.202645 0.000000 5 H 3.742665 5.143139 4.307348 0.981606 0.000000 6 N 7.599135 7.084721 4.053815 4.799491 4.076881 7 N 5.583390 6.082277 4.030664 2.738925 1.909642 8 N 5.634956 6.226649 2.973992 2.939139 2.486253 9 N 2.562817 5.655204 5.350969 4.202528 5.166678 10 N 9.352793 11.772414 12.286465 11.747511 12.725176 11 C 6.836902 6.609611 4.500628 4.003278 3.133173 12 C 6.904158 6.827223 3.013167 4.234032 3.729630 13 C 4.673984 6.147494 2.762280 2.415573 2.478840 14 C 3.357326 4.914615 2.964571 1.379421 1.913550 15 C 3.714889 3.694065 2.418458 2.484764 2.956870 16 C 3.609101 2.337447 3.597923 2.812269 3.194924 17 C 4.720971 1.344573 3.982658 4.133545 4.409319 18 C 5.646461 2.403078 3.557845 5.049721 5.354009 19 C 5.834975 3.578996 2.340263 4.856206 5.129768 20 C 5.126124 4.058209 1.353191 3.792443 4.066935 21 C 2.869649 4.868320 3.256429 2.401088 3.215167 22 C 1.743718 5.035816 4.681385 2.907843 3.874379 23 C 1.715195 6.057462 7.074726 4.513089 5.439722 24 C 2.543443 6.195671 6.672951 4.944665 5.919092 25 C 3.989541 7.214043 7.722857 6.399047 7.375986 26 C 4.706504 8.075170 9.057486 7.370369 8.334023 27 C 6.080363 9.159385 10.099068 8.701018 9.671156 28 C 6.768365 9.471526 9.988734 9.168977 10.146916 29 C 6.299472 8.756533 8.802128 8.417028 9.385277 30 C 4.983916 7.616187 7.591345 7.033425 8.001058 31 C 8.198115 10.728516 11.244447 10.595178 11.573014 32 H 7.350977 6.906289 5.472518 4.584947 3.633381 33 H 7.411899 7.283442 2.743991 4.926436 4.575266 34 H 3.018410 2.588200 4.474901 2.443434 2.837720 35 H 6.284908 2.666494 4.490377 6.027619 6.379043 36 H 3.734863 5.611829 3.058277 3.327762 4.061717 37 H 2.444918 6.668787 8.110036 5.281170 6.152481 38 H 4.432294 8.071831 9.395212 7.231360 8.162995 39 H 6.776678 9.910197 11.112459 9.495436 10.453160 40 H 7.123166 9.240765 8.942397 9.029601 9.979861 41 H 4.917780 7.210856 6.668317 6.579942 7.519983 42 H 5.271310 6.494389 2.228431 3.352198 3.513239 43 H 4.672132 6.977196 3.803549 2.606619 2.700204 6 7 8 9 10 6 N 0.000000 7 N 2.247669 0.000000 8 N 2.184583 1.354874 0.000000 9 N 8.204471 6.629503 6.149745 0.000000 10 N 15.706393 14.235182 13.663557 7.611595 0.000000 11 C 1.353445 1.319212 2.091538 7.834105 15.435294 12 C 1.321127 2.197701 1.339660 7.206298 14.607596 13 C 3.609032 2.434348 1.453864 4.887885 12.316530 14 C 4.486791 2.889891 2.443594 3.775117 11.368144 15 C 4.975727 3.797148 3.317949 3.609554 10.979668 16 C 5.606623 4.298840 4.241298 4.030330 11.137481 17 C 6.207848 5.259310 5.176423 4.831017 11.384382 18 C 6.481454 5.926436 5.545875 5.108364 11.254414 19 C 5.728045 5.417018 4.771421 5.058511 11.451219 20 C 4.820621 4.321821 3.561248 4.527730 11.471758 21 C 5.800355 4.354493 3.771607 2.408766 9.944676 22 C 7.096224 5.401347 5.045644 1.299113 8.870325 23 C 9.190811 7.245205 7.169148 2.302869 7.766707 24 C 9.315569 7.568531 7.251512 1.377473 6.860519 25 C 10.647217 8.981498 8.578309 2.458357 5.386081 26 C 11.822579 10.041588 9.748935 3.742742 4.826274 27 C 13.057988 11.341700 10.980720 4.878144 3.505594 28 C 13.240076 11.692580 11.181772 5.072266 2.590994 29 C 12.210268 10.804824 10.185261 4.219709 3.506487 30 C 10.882785 9.432998 8.846997 2.835486 4.827813 31 C 14.599531 13.097276 12.549673 6.472437 1.157117 32 H 2.150078 2.100172 3.132917 8.592517 16.200675 33 H 2.148651 3.226888 2.129282 7.353366 14.528052 34 H 5.908077 4.279135 4.498658 4.118891 11.224971 35 H 7.519403 7.009019 6.628388 5.551880 11.014706 36 H 6.055142 4.898847 4.048445 2.563073 9.699672 37 H 10.043169 8.014946 8.055584 3.345965 7.735121 38 H 11.861213 9.956055 9.804694 4.102362 5.626914 39 H 13.965581 12.178789 11.886489 5.843058 3.487474 40 H 12.530372 11.278992 10.554616 4.848419 3.489154 41 H 10.108498 8.806749 8.114453 2.456819 5.644741 42 H 3.932320 3.308614 2.067838 4.951271 12.118051 43 H 4.150002 2.784289 2.083760 5.067584 12.361599 11 12 13 14 15 11 C 0.000000 12 C 2.092338 0.000000 13 C 3.482641 2.538225 0.000000 14 C 4.072508 3.615628 1.516026 0.000000 15 C 4.727135 4.153875 2.691897 1.564087 0.000000 16 C 5.131610 5.073505 3.900425 2.591069 1.480518 17 C 5.869234 5.770515 4.989526 3.821729 2.450923 18 C 6.439236 5.910096 5.304411 4.367752 2.817385 19 C 5.904699 4.993603 4.501307 3.879069 2.433007 20 C 4.954517 3.937886 3.173974 2.671307 1.470053 21 C 5.504683 4.807065 2.593256 1.468693 1.579878 22 C 6.625435 6.182144 3.869585 2.617732 2.687991 23 C 8.503407 8.401292 6.064099 4.790053 4.902084 24 C 8.810844 8.387320 6.021269 4.833656 4.744619 25 C 10.213619 9.659735 7.296315 6.185147 5.978396 26 C 11.294200 10.885075 8.490992 7.338805 7.191586 27 C 12.587172 12.075623 9.688537 8.584638 8.365209 28 C 12.906226 12.180602 9.853006 8.844275 8.514978 29 C 11.981082 11.106731 8.851562 7.921033 7.525596 30 C 10.616884 9.803771 7.525996 6.553163 6.198954 31 C 14.303031 13.516096 11.209149 10.236795 9.870895 32 H 1.080594 3.136632 4.465543 4.893406 5.506841 33 H 3.150329 1.079919 2.879361 4.059456 4.442811 34 H 5.197283 5.489074 4.175196 2.768066 2.220065 35 H 7.500014 6.959388 6.343879 5.372007 3.810873 36 H 5.978681 4.911111 2.750469 2.177143 2.209772 37 H 9.267896 9.318376 7.002692 5.729384 5.880597 38 H 11.218670 11.004489 8.607990 7.403170 7.362946 39 H 13.434780 13.015944 10.611004 9.481590 9.299901 40 H 12.412029 11.381588 9.222104 8.393806 7.924667 41 H 9.945859 8.989494 6.798309 5.919655 5.498500 42 H 4.147216 2.666182 1.085379 2.173399 2.898677 43 H 3.896313 3.176927 1.092910 2.118418 3.553772 16 17 18 19 20 16 C 0.000000 17 C 1.343766 0.000000 18 C 2.412902 1.447831 0.000000 19 C 2.767234 2.374146 1.347120 0.000000 20 C 2.437146 2.724523 2.347817 1.332196 0.000000 21 C 2.639470 3.735936 4.070176 3.647981 2.647851 22 C 3.118643 4.168262 4.692779 4.617117 3.880896 23 C 4.782815 5.654696 6.396014 6.677899 6.157540 24 C 4.865686 5.619333 6.059344 6.220243 5.778313 25 C 6.113477 6.692708 6.945613 7.126245 6.834234 26 C 7.170367 7.725799 8.089054 8.390426 8.129607 27 C 8.374834 8.828258 9.058427 9.355598 9.186083 28 C 8.666269 9.030893 9.038031 9.231761 9.138358 29 C 7.822314 8.171867 8.036477 8.105099 8.013746 30 C 6.518571 6.968906 6.930436 6.975330 6.783038 31 C 10.026352 10.319242 10.242819 10.438787 10.414537 32 H 5.679361 6.350470 7.046507 6.661669 5.810397 33 H 5.530123 6.132466 6.023328 4.932486 3.932247 34 H 1.081342 2.107969 3.396562 3.848343 3.426477 35 H 3.307491 2.184619 1.088472 2.159687 3.325258 36 H 3.478406 4.388829 4.387136 3.710393 2.720098 37 H 5.616304 6.437636 7.266517 7.650214 7.169657 38 H 7.212027 7.832036 8.377482 8.755804 8.440994 39 H 9.226889 9.675069 9.976308 10.338420 10.175878 40 H 8.321328 8.590195 8.276843 8.253222 8.230981 41 H 5.983476 6.419791 6.236844 6.135468 5.931148 42 H 4.300012 5.231398 5.249795 4.239657 2.940751 43 H 4.684948 5.876514 6.285351 5.530416 4.202385 21 22 23 24 25 21 C 0.000000 22 C 1.477102 0.000000 23 C 3.889844 2.424620 0.000000 24 C 3.615049 2.219678 1.365187 0.000000 25 C 4.863563 3.588265 2.539204 1.474577 0.000000 26 C 6.102135 4.727267 3.024421 2.507684 1.399323 27 C 7.282339 5.975564 4.406760 3.776988 2.419887 28 C 7.446679 6.307224 5.212107 4.269542 2.795088 29 C 6.477495 5.512392 4.953522 3.762123 2.419917 30 C 5.118996 4.128238 3.772575 2.484182 1.398411 31 C 8.822389 7.723324 6.622396 5.703406 4.228964 32 H 6.335634 7.344637 9.050822 9.480910 10.914468 33 H 5.019392 6.465728 8.792874 8.616066 9.792851 34 H 2.959256 3.083977 4.331972 4.713496 6.050867 35 H 4.907444 5.343057 6.808886 6.387628 7.092847 36 H 1.084751 2.124539 4.474288 3.905033 4.935718 37 H 4.931620 3.482898 1.079568 2.208761 2.944777 38 H 6.306278 4.852645 2.724946 2.737005 2.160325 39 H 8.227968 6.869806 5.065463 4.650529 3.402151 40 H 6.931040 6.143983 5.894506 4.629148 3.402272 41 H 4.456468 3.725285 4.038244 2.673267 2.143189 42 H 2.758478 4.148113 6.476759 6.205561 7.348248 43 H 3.053711 4.069109 6.034149 6.078789 7.348607 26 27 28 29 30 26 C 0.000000 27 C 1.383343 0.000000 28 C 2.406407 1.398386 0.000000 29 C 2.782938 2.420451 1.397336 0.000000 30 C 2.408601 2.783028 2.406461 1.384396 0.000000 31 C 3.717276 2.452707 1.433876 2.452862 3.718211 32 H 11.929223 13.251184 13.647742 12.779875 11.404928 33 H 11.078537 12.199181 12.182265 11.032611 9.785023 34 H 6.965187 8.241646 8.703783 7.999717 6.677317 35 H 8.174503 9.030134 8.939227 7.966766 6.987142 36 H 6.264775 7.323636 7.300229 6.202519 4.913989 37 H 2.912850 4.248393 5.290048 5.314782 4.315754 38 H 1.083767 2.128807 3.382241 3.866628 3.397093 39 H 2.144650 1.083753 2.154807 3.402208 3.866776 40 H 3.866800 3.402342 2.153732 1.083868 2.145869 41 H 3.386563 3.865557 3.390763 2.144157 1.082579 42 H 8.625384 9.733313 9.743120 8.639095 7.374196 43 H 8.468843 9.673517 9.900940 8.968941 7.657485 31 32 33 34 35 31 C 0.000000 32 H 15.058902 0.000000 33 H 13.469217 4.165650 0.000000 34 H 10.094654 5.611157 6.092688 0.000000 35 H 10.058231 8.075745 7.017910 4.189251 0.000000 36 H 8.614289 6.906003 4.892880 3.968066 5.157013 37 H 6.629579 9.735871 9.765186 5.039246 7.623816 38 H 4.579626 11.775529 11.297914 6.846961 8.516799 39 H 2.673293 14.056382 13.180218 9.013889 9.924941 40 H 2.673657 13.259004 11.207416 8.618096 8.149267 41 H 4.594289 10.785445 8.896947 6.289226 6.341113 42 H 11.045311 5.197297 2.574387 4.785781 6.235028 43 H 11.255377 4.801656 3.539136 4.774091 7.308134 36 37 38 39 40 36 H 0.000000 37 H 5.545255 0.000000 38 H 6.627089 2.244661 0.000000 39 H 8.326536 4.695316 2.451445 0.000000 40 H 6.512371 6.336499 4.950470 4.297063 0.000000 41 H 4.097534 4.789095 4.289381 4.949310 2.475958 42 H 2.495743 7.479589 8.873593 10.708653 8.887514 43 H 3.187072 6.907530 8.529328 10.555215 9.386041 41 42 43 41 H 0.000000 42 H 6.539095 0.000000 43 H 7.006880 1.775326 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196435 0.0637602 0.0616003 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0874233199 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-980.chk" B after Tr= 0.000540 0.000441 -0.000017 Rot= 1.000000 -0.000004 0.000009 -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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3331 3224. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 3045 2903. Error on total polarization charges = 0.00951 SCF Done: E(RCAM-B3LYP) = -1754.11766509 A.U. after 10 cycles NFock= 10 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 0.000012759 -0.000081131 0.000046498 2 9 0.000186073 0.000063848 0.000032874 3 9 0.000231799 0.000019152 -0.000012102 4 8 0.000011547 -0.000083370 -0.000279272 5 1 -0.000006158 -0.000036024 0.000111563 6 7 -0.000016185 0.000146357 0.000101976 7 7 -0.000126707 -0.000080882 0.000028432 8 7 -0.000015542 0.000090206 0.000111713 9 7 0.000035863 0.000030611 -0.000066819 10 7 -0.000182437 0.000305956 0.000697888 11 6 0.000078905 -0.000109281 0.000085090 12 6 0.000040679 0.000044085 -0.000273216 13 6 0.000136739 -0.000057254 -0.000088161 14 6 0.000059605 0.000204174 0.000107010 15 6 -0.000157296 -0.000081469 0.000125097 16 6 0.000189403 0.000080920 0.000051718 17 6 -0.000333738 -0.000113789 -0.000181154 18 6 0.000012763 0.000063848 0.000114682 19 6 0.000150484 -0.000162329 -0.000185180 20 6 -0.000315220 0.000086848 0.000099262 21 6 0.000013739 0.000022065 -0.000134559 22 6 -0.000021334 0.000110554 0.000043585 23 6 -0.000038472 -0.000045979 -0.000033418 24 6 -0.000017711 -0.000065626 0.000040410 25 6 -0.000007929 -0.000056142 -0.000016330 26 6 -0.000041626 -0.000056830 0.000023315 27 6 -0.000025840 -0.000060801 0.000024277 28 6 0.000025225 0.000019503 -0.000010914 29 6 0.000034824 0.000029945 -0.000055321 30 6 0.000025392 0.000135621 0.000069326 31 6 0.000170207 -0.000331280 -0.000732869 32 1 -0.000009599 0.000005417 0.000027262 33 1 -0.000019245 -0.000017735 0.000039356 34 1 -0.000012778 0.000013224 0.000037346 35 1 -0.000003034 -0.000020524 0.000044644 36 1 -0.000000930 -0.000021154 -0.000012063 37 1 0.000003847 0.000040329 0.000010388 38 1 -0.000004309 0.000039431 0.000015139 39 1 0.000003873 -0.000004281 -0.000018270 40 1 0.000004449 -0.000002246 -0.000009031 41 1 -0.000013867 -0.000013679 0.000022117 42 1 0.000043774 -0.000045470 0.000015850 43 1 -0.000101997 -0.000004815 -0.000018142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000732869 RMS 0.000134899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000783328 RMS 0.000071384 Search for a local minimum. Step number 8 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -5.17D-06 DEPred=-5.12D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.62D-02 DXNew= 5.0454D-01 4.8607D-02 Trust test= 1.01D+00 RLast= 1.62D-02 DXMaxT set to 3.00D-01 ITU= 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00329 0.00898 0.01055 0.01096 0.01161 Eigenvalues --- 0.01442 0.01583 0.01629 0.01642 0.01711 Eigenvalues --- 0.01778 0.01803 0.01866 0.02006 0.02055 Eigenvalues --- 0.02114 0.02123 0.02143 0.02173 0.02178 Eigenvalues --- 0.02208 0.02209 0.02230 0.02235 0.02240 Eigenvalues --- 0.02261 0.02336 0.02398 0.02495 0.02517 Eigenvalues --- 0.02529 0.02564 0.02655 0.02694 0.02908 Eigenvalues --- 0.03779 0.04654 0.05506 0.05761 0.06504 Eigenvalues --- 0.08460 0.09140 0.09237 0.11019 0.12736 Eigenvalues --- 0.13000 0.15726 0.15851 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16071 Eigenvalues --- 0.16839 0.17612 0.17871 0.20411 0.21055 Eigenvalues --- 0.22025 0.22821 0.22969 0.23135 0.23267 Eigenvalues --- 0.23850 0.24079 0.24399 0.24470 0.24616 Eigenvalues --- 0.24883 0.24990 0.25000 0.25904 0.26253 Eigenvalues --- 0.28951 0.29408 0.30412 0.30484 0.31010 Eigenvalues --- 0.33226 0.33256 0.34359 0.34514 0.34987 Eigenvalues --- 0.35245 0.35255 0.35359 0.35366 0.35448 Eigenvalues --- 0.35472 0.35488 0.35644 0.35781 0.35810 Eigenvalues --- 0.35927 0.36008 0.36028 0.40349 0.41292 Eigenvalues --- 0.42141 0.42676 0.42853 0.46021 0.46226 Eigenvalues --- 0.46997 0.47709 0.48040 0.48529 0.49512 Eigenvalues --- 0.50145 0.50735 0.51972 0.52467 0.53434 Eigenvalues --- 0.54640 0.55867 0.56308 0.58699 0.60661 Eigenvalues --- 0.62004 0.64891 1.40870 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-5.73935753D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.00159 -0.55244 -0.25507 -0.27993 -0.05128 RFO-DIIS coefs: 0.07177 0.06536 Iteration 1 RMS(Cart)= 0.00390284 RMS(Int)= 0.00000479 Iteration 2 RMS(Cart)= 0.00000700 RMS(Int)= 0.00000172 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29515 0.00009 -0.00004 0.00033 0.00028 3.29543 R2 3.24125 -0.00001 0.00023 -0.00021 0.00002 3.24127 R3 2.54088 -0.00020 -0.00093 0.00019 -0.00074 2.54014 R4 2.55716 0.00022 0.00117 -0.00023 0.00094 2.55810 R5 1.85497 -0.00010 0.00076 -0.00060 0.00016 1.85512 R6 2.60673 0.00013 -0.00038 0.00045 0.00007 2.60680 R7 2.55764 0.00011 -0.00041 0.00041 0.00001 2.55765 R8 2.49657 -0.00014 -0.00080 0.00013 -0.00067 2.49590 R9 2.56034 0.00003 0.00056 -0.00043 0.00013 2.56047 R10 2.49295 -0.00006 0.00005 -0.00010 -0.00005 2.49290 R11 2.53159 0.00010 0.00075 -0.00016 0.00058 2.53217 R12 2.74740 -0.00013 -0.00017 -0.00012 -0.00029 2.74712 R13 2.45497 -0.00002 -0.00038 0.00020 -0.00018 2.45478 R14 2.60305 0.00008 0.00014 0.00003 0.00017 2.60322 R15 2.18664 0.00078 -0.00097 0.00128 0.00031 2.18695 R16 2.04203 -0.00002 0.00006 -0.00014 -0.00009 2.04194 R17 2.04075 -0.00002 0.00006 -0.00012 -0.00006 2.04069 R18 2.86487 -0.00001 0.00068 -0.00017 0.00050 2.86538 R19 2.05107 -0.00002 -0.00003 -0.00009 -0.00012 2.05095 R20 2.06530 -0.00007 0.00007 -0.00027 -0.00021 2.06509 R21 2.95570 -0.00001 0.00066 0.00030 0.00096 2.95665 R22 2.77543 0.00001 -0.00048 0.00004 -0.00044 2.77499 R23 2.79777 -0.00010 -0.00053 -0.00024 -0.00077 2.79700 R24 2.77800 -0.00003 -0.00026 -0.00010 -0.00037 2.77762 R25 2.98554 -0.00007 0.00057 -0.00040 0.00017 2.98571 R26 2.53935 0.00007 0.00048 -0.00009 0.00039 2.53974 R27 2.04344 -0.00001 0.00001 -0.00005 -0.00004 2.04340 R28 2.73600 0.00004 -0.00067 0.00017 -0.00049 2.73551 R29 2.54569 0.00005 0.00038 0.00015 0.00054 2.54623 R30 2.05691 0.00000 0.00025 -0.00012 0.00012 2.05704 R31 2.51748 -0.00015 -0.00001 0.00000 -0.00001 2.51747 R32 2.79132 0.00005 -0.00005 0.00014 0.00010 2.79142 R33 2.04988 -0.00002 0.00005 -0.00010 -0.00005 2.04983 R34 2.57983 -0.00000 -0.00003 0.00006 0.00003 2.57986 R35 2.04009 -0.00003 0.00013 -0.00019 -0.00006 2.04003 R36 2.78655 0.00001 -0.00012 0.00014 0.00002 2.78657 R37 2.64434 0.00004 -0.00012 0.00019 0.00007 2.64440 R38 2.64261 0.00011 0.00028 0.00008 0.00037 2.64298 R39 2.61414 -0.00004 -0.00029 0.00010 -0.00019 2.61395 R40 2.04802 -0.00004 0.00019 -0.00026 -0.00007 2.04795 R41 2.64257 0.00004 0.00012 0.00002 0.00014 2.64270 R42 2.04800 -0.00001 0.00016 -0.00014 0.00002 2.04801 R43 2.64058 0.00003 -0.00002 0.00008 0.00006 2.64064 R44 2.70963 -0.00004 0.00016 -0.00021 -0.00005 2.70959 R45 2.61613 -0.00008 -0.00031 0.00002 -0.00029 2.61584 R46 2.04821 -0.00000 0.00021 -0.00015 0.00007 2.04828 R47 2.04578 -0.00003 -0.00001 -0.00009 -0.00010 2.04568 A1 1.55347 0.00002 0.00020 -0.00021 -0.00001 1.55346 A2 1.86887 0.00010 -0.00072 0.00104 0.00032 1.86919 A3 1.79661 0.00001 0.00087 -0.00099 -0.00012 1.79649 A4 1.79608 -0.00007 0.00043 -0.00086 -0.00043 1.79565 A5 1.90756 0.00005 -0.00059 0.00061 0.00002 1.90758 A6 2.09640 -0.00020 -0.00006 -0.00082 -0.00088 2.09552 A7 2.27912 0.00015 0.00069 0.00019 0.00088 2.28000 A8 1.95511 -0.00000 0.00019 -0.00022 -0.00003 1.95508 A9 1.99810 0.00004 -0.00057 0.00104 0.00047 1.99857 A10 2.15913 -0.00000 0.00029 -0.00038 -0.00009 2.15905 A11 2.12595 -0.00004 0.00028 -0.00066 -0.00038 2.12557 A12 1.92639 -0.00004 -0.00014 0.00021 0.00007 1.92645 A13 2.21126 0.00006 0.00005 0.00016 0.00021 2.21147 A14 2.14554 -0.00003 0.00009 -0.00037 -0.00028 2.14526 A15 1.93230 -0.00023 0.00017 -0.00080 -0.00062 1.93168 A16 1.88793 0.00008 -0.00002 0.00057 0.00055 1.88848 A17 1.90216 0.00008 0.00012 -0.00008 0.00004 1.90221 A18 1.95952 0.00010 -0.00002 0.00079 0.00077 1.96029 A19 1.87574 0.00000 -0.00058 -0.00042 -0.00100 1.87473 A20 1.90548 -0.00003 0.00034 -0.00009 0.00025 1.90573 A21 1.97213 -0.00010 -0.00053 -0.00037 -0.00090 1.97122 A22 2.00745 -0.00001 0.00029 -0.00036 -0.00007 2.00738 A23 2.00521 0.00005 -0.00040 0.00062 0.00022 2.00544 A24 2.12645 0.00007 0.00019 0.00022 0.00040 2.12685 A25 2.10558 0.00006 0.00064 0.00030 0.00094 2.10653 A26 2.03545 0.00003 -0.00096 0.00002 -0.00093 2.03452 A27 2.15296 -0.00006 -0.00013 -0.00019 -0.00031 2.15265 A28 1.94391 0.00001 0.00093 -0.00020 0.00074 1.94464 A29 2.07960 0.00001 -0.00023 0.00031 0.00008 2.07968 A30 2.10225 -0.00002 -0.00001 0.00017 0.00016 2.10241 A31 2.10018 0.00005 -0.00004 0.00038 0.00035 2.10053 A32 2.08236 -0.00003 0.00020 -0.00026 -0.00006 2.08230 A33 2.10055 -0.00003 -0.00017 -0.00012 -0.00029 2.10025 A34 2.10828 0.00004 0.00046 -0.00021 0.00025 2.10853 A35 2.07199 0.00006 -0.00017 0.00028 0.00011 2.07210 A36 2.08688 -0.00011 -0.00030 -0.00022 -0.00052 2.08636 A37 2.02904 -0.00000 0.00143 -0.00039 0.00104 2.03009 A38 2.06376 -0.00001 -0.00086 0.00014 -0.00072 2.06304 A39 2.17447 0.00002 -0.00038 0.00010 -0.00028 2.17418 A40 2.13613 0.00003 -0.00124 0.00015 -0.00108 2.13505 A41 2.05635 -0.00007 -0.00065 -0.00013 -0.00077 2.05558 A42 2.11639 0.00007 -0.00036 -0.00001 -0.00036 2.11603 A43 2.10188 0.00000 0.00114 0.00011 0.00125 2.10312 A44 2.18871 0.00004 -0.00036 0.00038 0.00001 2.18872 A45 2.02787 -0.00003 0.00014 -0.00030 -0.00016 2.02771 A46 2.14815 -0.00003 -0.00045 -0.00006 -0.00051 2.14764 A47 1.93172 0.00002 0.00006 -0.00013 -0.00007 1.93165 A48 1.93957 -0.00000 0.00029 -0.00005 0.00024 1.93981 A49 1.98896 -0.00002 -0.00015 0.00016 0.00001 1.98897 A50 2.19543 0.00001 -0.00036 0.00005 -0.00032 2.19512 A51 2.09852 0.00001 0.00050 -0.00021 0.00029 2.09881 A52 1.93393 -0.00001 -0.00031 0.00026 -0.00005 1.93389 A53 2.10020 0.00004 0.00081 -0.00034 0.00047 2.10067 A54 2.24904 -0.00003 -0.00050 0.00008 -0.00042 2.24862 A55 1.99326 0.00001 0.00008 -0.00001 0.00007 1.99332 A56 2.07757 0.00000 -0.00003 0.00002 -0.00002 2.07755 A57 2.21236 -0.00002 -0.00004 -0.00001 -0.00005 2.21231 A58 2.12050 -0.00002 -0.00003 -0.00005 -0.00007 2.12043 A59 2.08857 0.00001 -0.00005 0.00003 -0.00002 2.08855 A60 2.07412 0.00001 0.00008 0.00002 0.00009 2.07421 A61 2.10888 -0.00001 -0.00004 -0.00002 -0.00006 2.10882 A62 2.10119 0.00002 -0.00015 0.00021 0.00006 2.10125 A63 2.07311 -0.00001 0.00019 -0.00019 -0.00000 2.07311 A64 2.09059 -0.00002 0.00019 -0.00023 -0.00004 2.09055 A65 2.09909 -0.00000 0.00014 -0.00013 0.00001 2.09910 A66 2.09351 0.00003 -0.00033 0.00036 0.00003 2.09354 A67 2.09337 0.00005 -0.00033 0.00043 0.00010 2.09348 A68 2.09416 -0.00004 0.00006 -0.00019 -0.00013 2.09403 A69 2.09566 -0.00001 0.00027 -0.00025 0.00002 2.09568 A70 2.09066 -0.00002 0.00036 -0.00035 0.00001 2.09067 A71 2.09314 0.00002 -0.00041 0.00038 -0.00003 2.09312 A72 2.09938 0.00000 0.00005 -0.00003 0.00002 2.09940 A73 2.10875 -0.00001 -0.00026 0.00015 -0.00011 2.10864 A74 2.07612 0.00001 -0.00021 0.00016 -0.00006 2.07606 A75 2.09831 -0.00000 0.00047 -0.00031 0.00017 2.09848 A76 3.14114 0.00002 0.00015 -0.00013 0.00002 3.14117 A77 3.14144 0.00003 -0.00046 0.00204 0.00158 3.14302 D1 0.00926 0.00003 -0.00073 0.00101 0.00028 0.00954 D2 3.12587 0.00002 -0.00121 0.00085 -0.00036 3.12551 D3 -0.00819 -0.00003 0.00077 -0.00094 -0.00017 -0.00836 D4 3.13761 -0.00001 0.00049 -0.00043 0.00007 3.13767 D5 -0.81794 0.00004 -0.00198 0.00254 0.00056 -0.81738 D6 1.73271 0.00002 -0.00200 0.00187 -0.00014 1.73257 D7 2.95501 0.00001 -0.00184 0.00168 -0.00016 2.95484 D8 -0.00882 0.00005 -0.00099 0.00230 0.00132 -0.00750 D9 3.13403 -0.00001 0.00025 -0.00063 -0.00038 3.13366 D10 0.00801 -0.00003 0.00039 -0.00110 -0.00071 0.00729 D11 -3.13086 -0.00001 0.00166 -0.00155 0.00011 -3.13075 D12 -0.00051 0.00003 -0.00084 0.00165 0.00082 0.00031 D13 3.12729 0.00003 0.00113 0.00069 0.00182 3.12911 D14 0.00590 -0.00005 0.00114 -0.00248 -0.00134 0.00456 D15 -3.13693 0.00001 -0.00007 0.00038 0.00032 -3.13661 D16 -0.00500 -0.00001 0.00029 -0.00034 -0.00006 -0.00506 D17 3.13399 -0.00002 -0.00093 0.00008 -0.00084 3.13315 D18 -3.13089 0.00000 -0.00195 0.00077 -0.00118 -3.13207 D19 0.00811 -0.00001 -0.00316 0.00120 -0.00197 0.00614 D20 -0.86301 0.00002 -0.00315 0.00102 -0.00212 -0.86514 D21 -3.01686 -0.00000 -0.00322 0.00017 -0.00305 -3.01991 D22 1.19656 -0.00006 -0.00368 -0.00000 -0.00369 1.19287 D23 2.26144 0.00001 -0.00071 -0.00018 -0.00089 2.26055 D24 0.10760 -0.00001 -0.00079 -0.00103 -0.00182 0.10578 D25 -1.96217 -0.00007 -0.00125 -0.00121 -0.00245 -1.96463 D26 -0.00761 -0.00002 0.00047 -0.00078 -0.00031 -0.00792 D27 -3.12575 -0.00001 0.00094 -0.00063 0.00030 -3.12544 D28 0.00107 -0.00000 0.00014 0.00003 0.00018 0.00125 D29 -3.13983 0.00000 -0.00037 0.00035 -0.00002 -3.13985 D30 1.14597 -0.00003 0.00324 -0.00117 0.00207 1.14804 D31 -1.35925 0.00002 0.00324 -0.00020 0.00304 -1.35621 D32 -2.66729 -0.00000 0.00263 -0.00014 0.00249 -2.66481 D33 -3.02524 -0.00003 0.00332 -0.00046 0.00286 -3.02238 D34 0.75272 0.00002 0.00332 0.00051 0.00383 0.75655 D35 -0.55532 0.00000 0.00271 0.00057 0.00328 -0.55204 D36 -0.92965 -0.00000 0.00335 -0.00037 0.00298 -0.92668 D37 2.84831 0.00005 0.00335 0.00060 0.00395 2.85226 D38 1.54027 0.00003 0.00274 0.00066 0.00340 1.54366 D39 -0.03761 0.00005 -0.00064 0.00041 -0.00023 -0.03785 D40 -2.56654 0.00008 -0.00066 0.00112 0.00046 -2.56608 D41 2.45584 -0.00004 -0.00092 -0.00057 -0.00149 2.45435 D42 -0.07308 -0.00001 -0.00094 0.00014 -0.00080 -0.07388 D43 0.09739 -0.00000 -0.00090 0.00068 -0.00022 0.09718 D44 2.66991 -0.00000 -0.00066 0.00069 0.00003 2.66994 D45 -2.36070 0.00002 -0.00024 -0.00001 -0.00025 -2.36096 D46 0.21181 0.00002 -0.00000 0.00000 -0.00000 0.21181 D47 -2.87121 0.00005 0.00368 0.00091 0.00458 -2.86662 D48 0.28535 0.00005 0.00440 0.00058 0.00498 0.29033 D49 -0.27157 0.00000 0.00343 0.00026 0.00369 -0.26788 D50 2.88499 0.00000 0.00415 -0.00006 0.00409 2.88907 D51 2.29931 0.00001 0.00458 0.00077 0.00534 2.30465 D52 -0.82731 0.00001 0.00529 0.00044 0.00574 -0.82158 D53 0.06072 -0.00003 -0.00590 -0.00091 -0.00681 0.05390 D54 3.06380 -0.00003 -0.00478 -0.00113 -0.00591 3.05789 D55 -2.49603 -0.00001 -0.00536 -0.00029 -0.00566 -2.50170 D56 0.50705 -0.00001 -0.00424 -0.00051 -0.00476 0.50229 D57 1.22467 -0.00003 -0.00645 -0.00086 -0.00731 1.21736 D58 -2.05543 -0.00004 -0.00533 -0.00107 -0.00641 -2.06184 D59 -0.20578 -0.00002 -0.00104 -0.00071 -0.00174 -0.20752 D60 -2.55999 -0.00001 -0.00107 -0.00038 -0.00145 -2.56144 D61 2.31272 0.00000 0.00051 -0.00027 0.00025 2.31297 D62 -0.04149 0.00002 0.00048 0.00006 0.00054 -0.04095 D63 3.13541 0.00000 -0.00077 0.00039 -0.00037 3.13504 D64 -0.20005 -0.00000 -0.00086 -0.00052 -0.00137 -0.20142 D65 -0.02131 -0.00000 -0.00149 0.00071 -0.00077 -0.02208 D66 2.92642 -0.00000 -0.00158 -0.00019 -0.00176 2.92465 D67 -2.84406 0.00002 -0.00078 -0.00005 -0.00082 -2.84489 D68 0.47939 0.00001 -0.00183 0.00081 -0.00102 0.47838 D69 0.48736 0.00003 -0.00076 0.00089 0.00014 0.48750 D70 -2.47236 0.00001 -0.00181 0.00174 -0.00006 -2.47242 D71 -0.25717 -0.00007 -0.00030 -0.00121 -0.00150 -0.25868 D72 2.68965 -0.00006 0.00078 -0.00213 -0.00133 2.68832 D73 2.74804 0.00004 0.00404 0.00078 0.00481 2.75285 D74 -0.25022 0.00005 0.00289 0.00101 0.00390 -0.24632 D75 -0.10111 0.00000 0.00341 -0.00018 0.00323 -0.09788 D76 3.01406 -0.00001 0.00289 -0.00035 0.00254 3.01661 D77 1.23427 0.00002 0.00327 0.00025 0.00351 1.23778 D78 -1.93375 0.00001 0.00275 0.00008 0.00283 -1.93092 D79 -2.69773 0.00001 0.00321 -0.00011 0.00310 -2.69463 D80 0.41744 0.00000 0.00269 -0.00028 0.00241 0.41985 D81 0.00592 0.00002 -0.00069 0.00073 0.00004 0.00595 D82 -3.13643 0.00002 -0.00013 0.00038 0.00025 -3.13618 D83 -3.14033 0.00000 -0.00038 0.00016 -0.00022 -3.14055 D84 0.00050 -0.00000 0.00018 -0.00018 -0.00000 0.00050 D85 -3.11519 -0.00002 -0.00263 -0.00096 -0.00359 -3.11878 D86 0.02648 -0.00002 -0.00268 -0.00101 -0.00369 0.02279 D87 0.02720 -0.00001 -0.00322 -0.00060 -0.00382 0.02338 D88 -3.11432 -0.00001 -0.00327 -0.00065 -0.00392 -3.11823 D89 -3.14008 -0.00000 -0.00024 -0.00004 -0.00027 -3.14036 D90 0.00331 -0.00000 -0.00042 -0.00008 -0.00050 0.00281 D91 0.00143 -0.00000 -0.00019 0.00001 -0.00018 0.00125 D92 -3.13835 -0.00000 -0.00037 -0.00003 -0.00041 -3.13876 D93 3.14064 0.00000 0.00022 0.00003 0.00024 3.14088 D94 -0.00083 0.00000 0.00019 0.00000 0.00019 -0.00065 D95 -0.00088 0.00000 0.00017 -0.00002 0.00015 -0.00073 D96 3.14083 0.00000 0.00014 -0.00005 0.00009 3.14093 D97 -0.00096 0.00000 0.00007 0.00003 0.00010 -0.00086 D98 -3.14155 -0.00000 -0.00003 -0.00003 -0.00006 3.14158 D99 3.13885 0.00000 0.00025 0.00008 0.00033 3.13918 D100 -0.00173 0.00000 0.00015 0.00001 0.00017 -0.00156 D101 -0.00007 -0.00000 0.00006 -0.00006 0.00000 -0.00007 D102 -3.14104 -0.00000 0.00011 -0.00015 -0.00005 -3.14109 D103 3.14051 0.00000 0.00016 0.00000 0.00016 3.14068 D104 -0.00045 0.00000 0.00021 -0.00009 0.00012 -0.00034 D105 0.00061 0.00000 -0.00008 0.00005 -0.00003 0.00058 D106 -3.14138 0.00000 -0.00008 0.00005 -0.00003 -3.14141 D107 3.14158 0.00000 -0.00012 0.00014 0.00002 -3.14159 D108 -0.00041 0.00000 -0.00013 0.00014 0.00002 -0.00039 D109 -0.00013 -0.00000 -0.00004 -0.00001 -0.00005 -0.00018 D110 3.14134 0.00000 -0.00001 0.00002 0.00001 3.14135 D111 -3.14132 -0.00000 -0.00004 -0.00001 -0.00005 -3.14137 D112 0.00015 0.00000 -0.00000 0.00002 0.00001 0.00016 Item Value Threshold Converged? Maximum Force 0.000783 0.000002 NO RMS Force 0.000071 0.000001 NO Maximum Displacement 0.016610 0.000006 NO RMS Displacement 0.003902 0.000004 NO Predicted change in Energy=-2.869624D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.715460 5.282828 7.308682 2 9 0 -1.132160 7.894038 3.781269 3 9 0 3.827540 9.714887 3.931224 4 8 0 3.136629 5.678680 4.876838 5 1 0 3.374538 5.429858 3.957490 6 7 0 5.341944 7.389857 0.972956 7 7 0 4.499146 5.996886 2.523044 8 7 0 5.002197 7.108330 3.112533 9 7 0 2.013745 7.548281 8.469338 10 7 0 -0.438274 9.368281 15.441600 11 6 0 4.724128 6.216036 1.241794 12 6 0 5.494899 7.924525 2.170946 13 6 0 4.931668 7.262312 4.556345 14 6 0 3.526169 6.989839 5.055818 15 6 0 2.380232 8.045656 4.914282 16 6 0 1.040635 7.525279 4.560144 17 6 0 0.085191 8.357813 4.112622 18 6 0 0.280883 9.788566 4.213182 19 6 0 1.557303 10.219693 4.193722 20 6 0 2.589658 9.398150 4.378210 21 6 0 3.033479 7.618568 6.288023 22 6 0 2.282186 6.931298 7.358163 23 6 0 1.075438 5.486946 8.886858 24 6 0 1.326798 6.745235 9.353023 25 6 0 0.940563 7.293203 10.666403 26 6 0 0.265740 6.514778 11.613437 27 6 0 -0.091327 7.043324 12.840836 28 6 0 0.224948 8.371459 13.143675 29 6 0 0.899589 9.158898 12.206959 30 6 0 1.251561 8.619883 10.981518 31 6 0 -0.142590 8.923525 14.414922 32 1 0 4.431483 5.504859 0.482737 33 1 0 5.943731 8.879903 2.398892 34 1 0 0.834184 6.470504 4.678822 35 1 0 -0.576576 10.408343 4.469218 36 1 0 3.639799 8.423045 6.690286 37 1 0 0.559887 4.674263 9.375888 38 1 0 0.014624 5.483075 11.396640 39 1 0 -0.613807 6.432298 13.567613 40 1 0 1.144711 10.188205 12.442095 41 1 0 1.774124 9.223434 10.250409 42 1 0 5.271835 8.261817 4.807708 43 1 0 5.593087 6.529337 5.024837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231635 0.000000 3 F 5.959133 5.285509 0.000000 4 O 2.844343 4.932611 4.202680 0.000000 5 H 3.742279 5.139414 4.308988 0.981690 0.000000 6 N 7.598183 7.074945 4.055926 4.799150 4.076730 7 N 5.582215 6.074037 4.032066 2.738257 1.908900 8 N 5.634072 6.220521 2.973922 2.938880 2.486060 9 N 2.562884 5.656347 5.345888 4.202658 5.166842 10 N 9.352745 11.773623 12.280312 11.747650 12.725309 11 C 6.835941 6.600056 4.503206 4.002805 3.132806 12 C 6.903555 6.819970 3.013977 4.234042 3.729750 13 C 4.673084 6.145717 2.761340 2.415113 2.478138 14 C 3.356777 4.913460 2.963347 1.379461 1.913859 15 C 3.715951 3.693725 2.418148 2.485179 2.957448 16 C 3.610878 2.337449 3.599551 2.811301 3.193914 17 C 4.725263 1.344182 3.984939 4.131956 4.406449 18 C 5.651708 2.402597 3.558611 5.048454 5.351114 19 C 5.839575 3.579385 2.340451 4.856101 5.128418 20 C 5.127160 4.058402 1.353688 3.792396 4.066988 21 C 2.869600 4.869522 3.252628 2.401093 3.215301 22 C 1.743869 5.037738 4.677649 2.907937 3.874549 23 C 1.715206 6.060910 7.071624 4.512819 5.439466 24 C 2.543427 6.197634 6.668467 4.944619 5.919057 25 C 3.989532 7.215418 7.717631 6.399098 7.376029 26 C 4.706411 8.074611 9.052266 7.370402 8.333979 27 C 6.080177 9.158756 10.093362 8.700990 9.671057 28 C 6.768191 9.472293 9.982621 9.168944 10.146868 29 C 6.299419 8.759003 8.796011 8.417062 9.385353 30 C 4.984060 7.619223 7.585601 7.033582 8.001266 31 C 8.197906 10.729104 11.238154 10.595157 11.572977 32 H 7.349804 6.895116 5.475505 4.584211 3.632722 33 H 7.411023 7.276752 2.742900 4.926242 4.575237 34 H 3.017182 2.588158 4.477176 2.442836 2.838426 35 H 6.291811 2.665272 4.490720 6.026920 6.376401 36 H 3.734496 5.613718 3.052299 3.327659 4.061737 37 H 2.445207 6.673061 8.107393 5.281089 6.152416 38 H 4.432193 8.069804 9.390368 7.231390 8.162892 39 H 6.776501 9.908476 11.106797 9.495434 10.453049 40 H 7.123230 9.244309 8.936248 9.029766 9.980106 41 H 4.917883 7.215508 6.662593 6.580043 7.520198 42 H 5.270394 6.496152 2.228368 3.352086 3.513204 43 H 4.669660 6.974082 3.802746 2.603787 2.696302 6 7 8 9 10 6 N 0.000000 7 N 2.247988 0.000000 8 N 2.184599 1.354940 0.000000 9 N 8.203521 6.628911 6.149778 0.000000 10 N 15.705628 14.234939 13.664260 7.611651 0.000000 11 C 1.353449 1.319184 2.091213 7.833163 15.434426 12 C 1.320775 2.198019 1.339969 7.206230 14.608122 13 C 3.609054 2.433657 1.453712 4.889537 12.319097 14 C 4.486292 2.889218 2.443165 3.775104 11.368301 15 C 4.973516 3.795428 3.316562 3.608340 10.978057 16 C 5.602456 4.295004 4.238325 4.028557 11.135076 17 C 6.199024 5.252022 5.170912 4.832767 11.385991 18 C 6.470488 5.918374 5.539485 5.112392 11.259271 19 C 5.718812 5.410887 4.766219 5.062181 11.455217 20 C 4.817061 4.319303 3.558870 4.526701 11.470303 21 C 5.799246 4.353515 3.770932 2.408929 9.944976 22 C 7.095299 5.400593 5.045312 1.299015 8.870273 23 C 9.189885 7.244304 7.168763 2.303008 7.766642 24 C 9.314637 7.567855 7.251490 1.377562 6.860512 25 C 10.646333 8.980994 8.578578 2.458430 5.386060 26 C 11.821736 10.041174 9.749446 3.742861 4.826276 27 C 13.057071 11.341266 10.981261 4.878145 3.505677 28 C 13.239094 11.692099 11.182192 5.072163 2.591134 29 C 12.209293 10.804320 10.185519 4.219625 3.506654 30 C 10.881889 9.432534 8.847202 2.835542 4.827833 31 C 14.598586 13.096858 12.550210 6.472329 1.157283 32 H 2.149993 2.099887 3.132517 8.591091 16.199017 33 H 2.148413 3.227076 2.129375 7.353117 14.528617 34 H 5.907499 4.278275 4.498045 4.113512 11.218452 35 H 7.507595 7.000821 6.622189 5.557938 11.022432 36 H 6.054142 4.898023 4.047829 2.564038 9.701013 37 H 10.042499 8.014273 8.055335 3.345971 7.734533 38 H 11.860411 9.955684 9.805293 4.102518 5.626868 39 H 13.964715 12.178438 11.887187 5.843102 3.487497 40 H 12.529512 11.278606 10.554930 4.848424 3.489290 41 H 10.107546 8.806164 8.114394 2.456780 5.644834 42 H 3.933263 3.308572 2.068057 4.952961 12.120613 43 H 4.149856 2.781937 2.083577 5.070950 12.367129 11 12 13 14 15 11 C 0.000000 12 C 2.091972 0.000000 13 C 3.481955 2.538875 0.000000 14 C 4.071935 3.615526 1.516292 0.000000 15 C 4.725307 4.152315 2.692874 1.564594 0.000000 16 C 5.127737 5.070319 3.899911 2.590419 1.480111 17 C 5.860768 5.763921 4.988522 3.821165 2.450983 18 C 6.429194 5.901808 5.303727 4.367470 2.817187 19 C 5.896772 4.986389 4.501548 3.879640 2.433692 20 C 4.951658 3.934973 3.174673 2.671361 1.469855 21 C 5.503618 4.806508 2.593983 1.468459 1.579968 22 C 6.624549 6.181848 3.870337 2.617578 2.687742 23 C 8.502442 8.401007 6.064304 4.789743 4.902127 24 C 8.809877 8.387254 6.022506 4.833532 4.743757 25 C 10.212684 9.659883 7.298129 6.185148 5.977100 26 C 11.293248 10.885409 8.493070 7.338832 7.189808 27 C 12.586135 12.075968 9.690781 8.584617 8.363225 28 C 12.905163 12.180842 9.855235 8.844228 8.513184 29 C 11.980082 11.106849 8.853620 7.921020 7.524277 30 C 10.615998 9.803857 7.527884 6.553229 6.197982 31 C 14.301984 13.516443 11.211569 10.236785 9.869014 32 H 1.080548 3.136191 4.464651 4.892631 5.504715 33 H 3.149999 1.079887 2.880186 4.059089 4.440910 34 H 5.197073 5.488705 4.175085 2.767421 2.219642 35 H 7.489270 6.950843 6.343962 5.372410 3.810917 36 H 5.977685 4.910637 2.751351 2.176805 2.209779 37 H 9.267224 9.318248 7.002747 5.729199 5.880976 38 H 11.217734 11.004887 8.610032 7.403196 7.360970 39 H 13.433768 13.016414 10.613395 9.481608 9.297705 40 H 12.411168 11.381779 9.224259 8.393925 7.923698 41 H 9.944954 8.989386 6.799886 5.919661 5.498070 42 H 4.147402 2.667591 1.085315 2.174130 2.901629 43 H 3.894183 3.178189 1.092800 2.117822 3.554417 16 17 18 19 20 16 C 0.000000 17 C 1.343973 0.000000 18 C 2.412483 1.447571 0.000000 19 C 2.767865 2.374929 1.347404 0.000000 20 C 2.437257 2.724921 2.347361 1.332188 0.000000 21 C 2.639260 3.737814 4.073161 3.651170 2.647881 22 C 3.118200 4.170763 4.696818 4.620897 3.880724 23 C 4.782936 5.658251 6.401446 6.682561 6.157783 24 C 4.864365 5.621725 6.064137 6.224418 5.777676 25 C 6.111487 6.694557 6.950257 7.130239 6.833132 26 C 7.167323 7.726034 8.092076 8.393254 8.127911 27 C 8.371588 8.828407 9.061529 9.358413 9.184168 28 C 8.663624 9.032145 9.042402 9.235410 9.136702 29 C 7.820638 8.174550 8.042372 8.109861 8.012670 30 C 6.517414 6.972147 6.936743 6.980476 6.782321 31 C 10.023561 10.320334 10.247103 10.442347 10.412782 32 H 5.674963 6.340795 7.035187 6.652968 5.807302 33 H 5.526877 6.126331 6.015410 4.925160 3.928878 34 H 1.081321 2.107963 3.395953 3.848979 3.426831 35 H 3.306916 2.183980 1.088538 2.159845 3.324728 36 H 3.478383 4.391338 4.391243 3.714508 2.720169 37 H 5.617010 6.441727 7.272377 7.655161 7.170207 38 H 7.208396 7.831093 8.379154 8.757707 8.439015 39 H 9.223138 9.674350 9.978496 10.340595 10.173671 40 H 8.320286 8.593779 8.283774 8.258746 8.230328 41 H 5.983382 6.424502 6.244778 6.141906 5.931134 42 H 4.301957 5.233893 5.253002 4.243584 2.944451 43 H 4.683232 5.874724 6.284972 5.531459 4.203427 21 22 23 24 25 21 C 0.000000 22 C 1.477154 0.000000 23 C 3.889947 2.424727 0.000000 24 C 3.615204 2.219651 1.365204 0.000000 25 C 4.863782 3.588228 2.539200 1.474590 0.000000 26 C 6.102358 4.727251 3.024282 2.507674 1.399359 27 C 7.282492 5.975435 4.406540 3.776874 2.419793 28 C 7.446789 6.307016 5.211933 4.269394 2.794927 29 C 6.477647 5.512223 4.953506 3.762078 2.419878 30 C 5.119254 4.128221 3.772786 2.484343 1.398605 31 C 8.822518 7.723106 6.622172 5.703234 4.228778 32 H 6.334314 7.343412 9.049454 9.479429 10.912917 33 H 5.018552 6.465164 8.792391 8.615846 9.792908 34 H 2.957106 3.080245 4.328183 4.708110 6.044773 35 H 4.911557 5.348679 6.816513 6.394743 7.100064 36 H 1.084723 2.124732 4.474546 3.905789 4.936793 37 H 4.931785 3.483064 1.079536 2.208530 2.944350 38 H 6.306488 4.852678 2.724765 2.737009 2.160364 39 H 8.228144 6.869719 5.065244 4.650446 3.402094 40 H 6.931312 6.143913 5.894603 4.629208 3.402322 41 H 4.456689 3.725199 4.038413 2.673364 2.143284 42 H 2.759590 4.148868 6.476815 6.206708 7.349996 43 H 3.055104 4.070387 6.034148 6.081203 7.352329 26 27 28 29 30 26 C 0.000000 27 C 1.383245 0.000000 28 C 2.406358 1.398458 0.000000 29 C 2.783056 2.420613 1.397368 0.000000 30 C 2.408865 2.783155 2.406361 1.384242 0.000000 31 C 3.717138 2.452658 1.433851 2.452884 3.718080 32 H 11.927525 13.249352 13.645941 12.778250 11.403495 33 H 11.078864 12.199555 12.182502 11.032650 9.784965 34 H 6.958016 8.234269 8.697042 7.994035 6.672182 35 H 8.179805 9.035641 8.946370 7.975764 6.996479 36 H 6.266033 7.324903 7.301377 6.203540 4.914987 37 H 2.912155 4.247635 5.289392 5.314350 4.315598 38 H 1.083730 2.128686 3.382178 3.866711 3.397338 39 H 2.144576 1.083763 2.154897 3.402366 3.866912 40 H 3.866953 3.402508 2.153774 1.083904 2.145772 41 H 3.386722 3.865631 3.390692 2.144076 1.082528 42 H 8.627345 9.735470 9.745329 8.641192 7.376092 43 H 8.472927 9.678150 9.905850 8.973650 7.661676 31 32 33 34 35 31 C 0.000000 32 H 15.057066 0.000000 33 H 13.469602 4.165269 0.000000 34 H 10.087768 5.610719 6.091859 0.000000 35 H 10.065289 8.063303 7.009763 4.188168 0.000000 36 H 8.615507 6.904799 4.892124 3.966091 5.162594 37 H 6.628844 9.734849 9.764817 5.036284 7.631948 38 H 4.579458 11.773802 11.298328 6.839282 8.520385 39 H 2.673236 14.054504 13.180758 9.006039 9.929305 40 H 2.673688 13.257559 11.207505 8.613138 8.159537 41 H 4.594225 10.784099 8.896626 6.285276 6.352320 42 H 11.047734 5.197345 2.576018 4.787292 6.239076 43 H 11.260721 4.798912 3.541708 4.771828 7.308909 36 37 38 39 40 36 H 0.000000 37 H 5.545421 0.000000 38 H 6.628355 2.243865 0.000000 39 H 8.327897 4.694550 2.451341 0.000000 40 H 6.513414 6.336183 4.950588 4.297210 0.000000 41 H 4.098273 4.788958 4.289519 4.949393 2.475971 42 H 2.496725 7.479390 8.875455 10.710922 8.889768 43 H 3.189857 6.906957 8.533100 10.560017 9.391011 41 42 43 41 H 0.000000 42 H 6.540771 0.000000 43 H 7.010652 1.775341 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3198506 0.0637625 0.0616058 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.1995278600 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-980.chk" B after Tr= 0.006231 -0.002387 0.001589 Rot= 1.000000 0.000040 0.000017 -0.000180 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36039468. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2335 1822. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1178 245. Error on total polarization charges = 0.00951 SCF Done: E(RCAM-B3LYP) = -1754.11766841 A.U. after 10 cycles NFock= 10 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 -0.000019764 -0.000060445 0.000044524 2 9 -0.000044033 -0.000058200 -0.000022234 3 9 0.000010890 -0.000055785 0.000053321 4 8 -0.000017937 -0.000049140 -0.000259249 5 1 -0.000027182 0.000026893 0.000161500 6 7 0.000043652 -0.000071935 -0.000052655 7 7 0.000188892 0.000064154 -0.000108204 8 7 0.000053491 0.000131656 0.000020560 9 7 -0.000011149 0.000026606 0.000010398 10 7 -0.000132549 0.000166729 0.000318045 11 6 -0.000236794 -0.000216546 -0.000091047 12 6 -0.000058998 0.000088289 0.000245297 13 6 -0.000082495 0.000019667 -0.000035477 14 6 0.000185367 0.000110508 0.000028187 15 6 -0.000148014 -0.000067041 0.000192264 16 6 0.000038404 0.000090298 -0.000000433 17 6 0.000056436 -0.000007978 -0.000044491 18 6 -0.000006166 0.000053530 0.000095717 19 6 0.000039957 -0.000099636 -0.000096294 20 6 0.000018675 0.000091248 -0.000071565 21 6 -0.000046248 0.000001954 -0.000096997 22 6 0.000033857 -0.000004644 0.000006379 23 6 0.000003161 0.000039443 -0.000018687 24 6 -0.000008435 -0.000024546 0.000024113 25 6 0.000020356 0.000035778 -0.000003798 26 6 0.000012226 -0.000023810 -0.000064868 27 6 -0.000036495 0.000036978 0.000100416 28 6 -0.000037605 -0.000019210 -0.000023597 29 6 -0.000003207 0.000088806 0.000057305 30 6 -0.000001720 -0.000097397 -0.000035708 31 6 0.000169951 -0.000196203 -0.000326758 32 1 0.000005046 -0.000016783 -0.000018192 33 1 0.000011594 -0.000000594 0.000043209 34 1 -0.000009481 -0.000009881 -0.000000714 35 1 0.000025293 0.000002306 0.000012785 36 1 0.000001074 0.000018596 -0.000017874 37 1 0.000005796 -0.000001446 -0.000016548 38 1 -0.000004701 0.000018354 0.000007072 39 1 0.000007347 0.000006277 -0.000018097 40 1 -0.000004001 -0.000024792 -0.000009986 41 1 0.000001130 0.000007088 0.000000393 42 1 0.000011667 -0.000004315 0.000018886 43 1 -0.000007289 -0.000014833 -0.000006896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326758 RMS 0.000085774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000380123 RMS 0.000047991 Search for a local minimum. Step number 9 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -3.32D-06 DEPred=-2.87D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-02 DXNew= 5.0454D-01 7.9477D-02 Trust test= 1.16D+00 RLast= 2.65D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00227 0.00759 0.01058 0.01097 0.01157 Eigenvalues --- 0.01446 0.01560 0.01624 0.01675 0.01737 Eigenvalues --- 0.01781 0.01803 0.01860 0.01993 0.02051 Eigenvalues --- 0.02113 0.02123 0.02136 0.02173 0.02178 Eigenvalues --- 0.02208 0.02209 0.02230 0.02235 0.02240 Eigenvalues --- 0.02306 0.02398 0.02429 0.02479 0.02513 Eigenvalues --- 0.02544 0.02591 0.02633 0.02903 0.03004 Eigenvalues --- 0.03734 0.04657 0.05498 0.05744 0.06488 Eigenvalues --- 0.08487 0.09193 0.09264 0.11120 0.12763 Eigenvalues --- 0.13061 0.15783 0.15846 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16034 0.16056 Eigenvalues --- 0.16774 0.17760 0.17850 0.20391 0.21024 Eigenvalues --- 0.22032 0.22787 0.22988 0.23089 0.23336 Eigenvalues --- 0.23904 0.24142 0.24381 0.24501 0.24648 Eigenvalues --- 0.24921 0.24993 0.25001 0.25905 0.26775 Eigenvalues --- 0.29335 0.30244 0.30498 0.30897 0.31874 Eigenvalues --- 0.33230 0.33618 0.34368 0.34593 0.34996 Eigenvalues --- 0.35248 0.35264 0.35363 0.35379 0.35453 Eigenvalues --- 0.35474 0.35522 0.35643 0.35739 0.35812 Eigenvalues --- 0.35944 0.36020 0.36179 0.40348 0.42090 Eigenvalues --- 0.42157 0.42749 0.43137 0.46017 0.46313 Eigenvalues --- 0.47034 0.47998 0.48127 0.48780 0.49563 Eigenvalues --- 0.50198 0.51224 0.51989 0.52633 0.54494 Eigenvalues --- 0.54933 0.55827 0.56935 0.58756 0.61573 Eigenvalues --- 0.64894 0.67966 1.36500 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-3.58763592D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05179 0.64773 -0.38388 -0.22484 -0.25053 RFO-DIIS coefs: 0.04169 0.05900 0.05904 Iteration 1 RMS(Cart)= 0.00214443 RMS(Int)= 0.00000233 Iteration 2 RMS(Cart)= 0.00000226 RMS(Int)= 0.00000181 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29543 0.00004 0.00004 0.00015 0.00019 3.29563 R2 3.24127 -0.00002 0.00013 -0.00014 -0.00001 3.24126 R3 2.54014 0.00007 -0.00074 0.00043 -0.00031 2.53983 R4 2.55810 -0.00002 0.00087 -0.00044 0.00043 2.55853 R5 1.85512 -0.00016 0.00042 -0.00047 -0.00006 1.85507 R6 2.60680 0.00005 -0.00012 0.00020 0.00008 2.60688 R7 2.55765 0.00010 -0.00021 0.00029 0.00008 2.55773 R8 2.49590 0.00023 -0.00058 0.00045 -0.00013 2.49578 R9 2.56047 0.00009 0.00043 -0.00028 0.00015 2.56062 R10 2.49290 -0.00006 -0.00001 -0.00006 -0.00007 2.49283 R11 2.53217 -0.00016 0.00055 -0.00041 0.00014 2.53231 R12 2.74712 -0.00003 -0.00010 -0.00002 -0.00012 2.74700 R13 2.45478 0.00003 -0.00026 0.00019 -0.00007 2.45471 R14 2.60322 0.00001 0.00022 -0.00013 0.00009 2.60330 R15 2.18695 0.00038 -0.00040 0.00061 0.00022 2.18717 R16 2.04194 0.00002 0.00002 -0.00002 -0.00000 2.04194 R17 2.04069 0.00001 0.00001 -0.00002 -0.00001 2.04068 R18 2.86538 -0.00008 0.00053 -0.00034 0.00019 2.86557 R19 2.05095 0.00000 -0.00001 -0.00004 -0.00005 2.05090 R20 2.06509 0.00000 -0.00005 -0.00003 -0.00008 2.06502 R21 2.95665 -0.00006 0.00002 0.00036 0.00038 2.95703 R22 2.77499 0.00002 -0.00024 0.00009 -0.00015 2.77484 R23 2.79700 -0.00007 -0.00023 -0.00016 -0.00039 2.79662 R24 2.77762 -0.00002 -0.00003 -0.00005 -0.00009 2.77753 R25 2.98571 -0.00003 0.00009 -0.00022 -0.00013 2.98557 R26 2.53974 -0.00003 0.00033 -0.00018 0.00015 2.53989 R27 2.04340 0.00001 -0.00000 0.00000 0.00000 2.04340 R28 2.73551 0.00004 -0.00020 0.00006 -0.00014 2.73537 R29 2.54623 0.00000 0.00005 0.00012 0.00017 2.54640 R30 2.05704 -0.00002 0.00014 -0.00011 0.00004 2.05707 R31 2.51747 -0.00007 -0.00027 0.00014 -0.00013 2.51734 R32 2.79142 0.00005 -0.00002 0.00011 0.00009 2.79151 R33 2.04983 0.00001 -0.00001 -0.00000 -0.00001 2.04982 R34 2.57986 -0.00001 -0.00004 0.00003 -0.00001 2.57986 R35 2.04003 -0.00001 0.00007 -0.00010 -0.00003 2.03999 R36 2.78657 0.00000 -0.00008 0.00009 0.00001 2.78658 R37 2.64440 0.00000 -0.00004 0.00007 0.00002 2.64443 R38 2.64298 -0.00005 0.00030 -0.00019 0.00011 2.64309 R39 2.61395 0.00007 -0.00026 0.00024 -0.00002 2.61394 R40 2.04795 -0.00002 0.00009 -0.00014 -0.00004 2.04791 R41 2.64270 -0.00003 0.00013 -0.00011 0.00003 2.64273 R42 2.04801 -0.00002 0.00010 -0.00011 -0.00001 2.04800 R43 2.64064 0.00001 0.00002 0.00001 0.00003 2.64067 R44 2.70959 -0.00003 0.00008 -0.00012 -0.00005 2.70954 R45 2.61584 0.00005 -0.00030 0.00022 -0.00008 2.61576 R46 2.04828 -0.00003 0.00015 -0.00015 0.00000 2.04828 R47 2.04568 0.00000 -0.00004 0.00001 -0.00003 2.04565 A1 1.55346 -0.00000 0.00025 -0.00026 -0.00002 1.55344 A2 1.86919 0.00002 -0.00055 0.00066 0.00011 1.86930 A3 1.79649 0.00008 0.00064 -0.00043 0.00021 1.79671 A4 1.79565 0.00017 0.00030 -0.00011 0.00019 1.79584 A5 1.90758 -0.00002 -0.00038 0.00024 -0.00014 1.90743 A6 2.09552 0.00001 -0.00024 -0.00006 -0.00030 2.09523 A7 2.28000 0.00001 0.00064 -0.00019 0.00045 2.28045 A8 1.95508 0.00001 0.00012 -0.00011 0.00001 1.95509 A9 1.99857 -0.00018 -0.00042 0.00020 -0.00022 1.99835 A10 2.15905 0.00009 0.00026 -0.00011 0.00015 2.15920 A11 2.12557 0.00010 0.00016 -0.00009 0.00007 2.12564 A12 1.92645 -0.00005 -0.00014 0.00010 -0.00004 1.92641 A13 2.21147 0.00007 0.00016 0.00009 0.00025 2.21172 A14 2.14526 -0.00001 -0.00002 -0.00019 -0.00021 2.14505 A15 1.93168 -0.00004 0.00007 -0.00019 -0.00012 1.93156 A16 1.88848 0.00003 0.00014 0.00016 0.00029 1.88878 A17 1.90221 0.00000 0.00003 -0.00012 -0.00009 1.90212 A18 1.96029 -0.00001 0.00013 0.00009 0.00022 1.96051 A19 1.87473 0.00003 -0.00058 0.00019 -0.00039 1.87434 A20 1.90573 -0.00001 0.00021 -0.00013 0.00008 1.90581 A21 1.97122 0.00001 -0.00040 0.00003 -0.00037 1.97085 A22 2.00738 -0.00001 0.00015 -0.00033 -0.00018 2.00720 A23 2.00544 0.00002 -0.00036 0.00058 0.00021 2.00565 A24 2.12685 -0.00002 0.00019 -0.00003 0.00016 2.12701 A25 2.10653 -0.00000 0.00059 -0.00010 0.00049 2.10702 A26 2.03452 0.00007 -0.00050 0.00007 -0.00042 2.03409 A27 2.15265 -0.00011 -0.00027 -0.00029 -0.00056 2.15209 A28 1.94464 0.00001 0.00049 -0.00018 0.00031 1.94495 A29 2.07968 0.00004 -0.00003 0.00032 0.00028 2.07996 A30 2.10241 -0.00003 0.00005 0.00020 0.00025 2.10266 A31 2.10053 0.00001 0.00016 0.00004 0.00020 2.10073 A32 2.08230 0.00000 -0.00001 -0.00002 -0.00003 2.08227 A33 2.10025 -0.00001 -0.00016 -0.00001 -0.00017 2.10008 A34 2.10853 -0.00004 0.00045 -0.00037 0.00008 2.10861 A35 2.07210 0.00007 -0.00002 0.00022 0.00020 2.07230 A36 2.08636 -0.00003 -0.00041 0.00005 -0.00036 2.08600 A37 2.03009 -0.00002 0.00048 -0.00018 0.00031 2.03040 A38 2.06304 0.00003 -0.00042 0.00025 -0.00018 2.06286 A39 2.17418 -0.00001 -0.00001 -0.00008 -0.00008 2.17410 A40 2.13505 0.00001 -0.00012 -0.00022 -0.00034 2.13471 A41 2.05558 -0.00008 -0.00041 -0.00001 -0.00042 2.05516 A42 2.11603 0.00009 0.00010 -0.00008 0.00002 2.11605 A43 2.10312 -0.00001 0.00033 0.00012 0.00045 2.10357 A44 2.18872 0.00009 -0.00033 0.00043 0.00010 2.18882 A45 2.02771 -0.00007 0.00002 -0.00016 -0.00014 2.02757 A46 2.14764 0.00003 -0.00018 0.00009 -0.00009 2.14755 A47 1.93165 -0.00003 0.00026 -0.00040 -0.00014 1.93151 A48 1.93981 -0.00001 0.00018 -0.00012 0.00006 1.93986 A49 1.98897 -0.00002 -0.00019 0.00017 -0.00002 1.98896 A50 2.19512 0.00006 -0.00029 0.00022 -0.00007 2.19505 A51 2.09881 -0.00004 0.00047 -0.00038 0.00009 2.09890 A52 1.93389 0.00003 -0.00031 0.00033 0.00003 1.93391 A53 2.10067 -0.00003 0.00067 -0.00051 0.00016 2.10083 A54 2.24862 0.00000 -0.00037 0.00018 -0.00019 2.24844 A55 1.99332 -0.00001 0.00013 -0.00013 0.00000 1.99333 A56 2.07755 -0.00000 0.00000 -0.00002 -0.00002 2.07753 A57 2.21231 0.00001 -0.00014 0.00015 0.00002 2.21233 A58 2.12043 0.00001 -0.00010 0.00011 0.00001 2.12044 A59 2.08855 -0.00001 -0.00001 -0.00002 -0.00002 2.08852 A60 2.07421 -0.00001 0.00011 -0.00009 0.00002 2.07423 A61 2.10882 0.00001 -0.00006 0.00006 -0.00001 2.10881 A62 2.10125 0.00000 -0.00005 0.00008 0.00003 2.10128 A63 2.07311 -0.00001 0.00012 -0.00013 -0.00002 2.07309 A64 2.09055 -0.00001 0.00008 -0.00011 -0.00003 2.09052 A65 2.09910 -0.00000 0.00005 -0.00005 0.00001 2.09910 A66 2.09354 0.00001 -0.00014 0.00016 0.00002 2.09356 A67 2.09348 0.00002 -0.00011 0.00017 0.00006 2.09353 A68 2.09403 -0.00001 -0.00002 -0.00004 -0.00006 2.09397 A69 2.09568 -0.00001 0.00013 -0.00013 0.00000 2.09568 A70 2.09067 -0.00002 0.00017 -0.00020 -0.00002 2.09065 A71 2.09312 0.00002 -0.00020 0.00020 0.00000 2.09312 A72 2.09940 0.00001 0.00002 0.00000 0.00002 2.09942 A73 2.10864 0.00002 -0.00019 0.00018 -0.00001 2.10863 A74 2.07606 -0.00000 -0.00010 0.00005 -0.00005 2.07602 A75 2.09848 -0.00002 0.00029 -0.00023 0.00006 2.09854 A76 3.14117 0.00002 0.00001 0.00008 0.00009 3.14125 A77 3.14302 -0.00008 -0.00028 -0.00203 -0.00231 3.14071 D1 0.00954 0.00001 -0.00023 0.00014 -0.00009 0.00945 D2 3.12551 0.00001 -0.00068 0.00064 -0.00004 3.12547 D3 -0.00836 -0.00001 0.00024 -0.00014 0.00011 -0.00825 D4 3.13767 -0.00000 0.00024 -0.00010 0.00014 3.13781 D5 -0.81738 0.00003 -0.00069 0.00144 0.00075 -0.81662 D6 1.73257 -0.00000 -0.00071 0.00094 0.00023 1.73280 D7 2.95484 -0.00000 -0.00069 0.00080 0.00011 2.95496 D8 -0.00750 -0.00005 -0.00063 -0.00034 -0.00097 -0.00848 D9 3.13366 0.00001 0.00014 0.00007 0.00021 3.13386 D10 0.00729 0.00002 0.00030 0.00003 0.00033 0.00763 D11 -3.13075 0.00001 0.00097 -0.00050 0.00047 -3.13028 D12 0.00031 -0.00003 -0.00046 -0.00044 -0.00090 -0.00059 D13 3.12911 -0.00003 0.00094 -0.00102 -0.00009 3.12903 D14 0.00456 0.00005 0.00068 0.00049 0.00118 0.00573 D15 -3.13661 -0.00001 -0.00007 0.00009 0.00002 -3.13659 D16 -0.00506 0.00001 0.00010 0.00027 0.00036 -0.00469 D17 3.13315 0.00002 -0.00054 0.00078 0.00023 3.13338 D18 -3.13207 0.00000 -0.00148 0.00093 -0.00056 -3.13263 D19 0.00614 0.00002 -0.00212 0.00143 -0.00069 0.00545 D20 -0.86514 -0.00004 -0.00320 0.00034 -0.00286 -0.86800 D21 -3.01991 -0.00002 -0.00350 0.00025 -0.00325 -3.02316 D22 1.19287 -0.00003 -0.00385 0.00038 -0.00347 1.18940 D23 2.26055 -0.00004 -0.00147 -0.00038 -0.00185 2.25870 D24 0.10578 -0.00001 -0.00178 -0.00047 -0.00225 0.10354 D25 -1.96463 -0.00002 -0.00212 -0.00034 -0.00246 -1.96709 D26 -0.00792 -0.00001 0.00015 -0.00010 0.00004 -0.00787 D27 -3.12544 -0.00001 0.00058 -0.00058 -0.00000 -3.12544 D28 0.00125 -0.00000 0.00005 -0.00001 0.00004 0.00129 D29 -3.13985 0.00000 -0.00023 0.00016 -0.00007 -3.13992 D30 1.14804 -0.00003 0.00116 -0.00066 0.00050 1.14854 D31 -1.35621 0.00000 0.00121 -0.00000 0.00121 -1.35500 D32 -2.66481 0.00002 0.00074 0.00030 0.00104 -2.66376 D33 -3.02238 -0.00003 0.00147 -0.00053 0.00094 -3.02144 D34 0.75655 0.00000 0.00153 0.00012 0.00165 0.75820 D35 -0.55204 0.00002 0.00106 0.00042 0.00148 -0.55056 D36 -0.92668 -0.00002 0.00143 -0.00051 0.00091 -0.92576 D37 2.85226 0.00001 0.00148 0.00014 0.00163 2.85388 D38 1.54366 0.00002 0.00101 0.00044 0.00146 1.54512 D39 -0.03785 0.00001 -0.00066 0.00038 -0.00027 -0.03812 D40 -2.56608 0.00006 -0.00030 0.00116 0.00085 -2.56523 D41 2.45435 -0.00002 -0.00090 -0.00016 -0.00106 2.45329 D42 -0.07388 0.00003 -0.00054 0.00061 0.00007 -0.07382 D43 0.09718 0.00003 -0.00045 0.00076 0.00031 0.09749 D44 2.66994 0.00003 -0.00067 0.00102 0.00035 2.67029 D45 -2.36096 -0.00001 -0.00003 -0.00001 -0.00004 -2.36099 D46 0.21181 -0.00001 -0.00024 0.00024 0.00000 0.21181 D47 -2.86662 0.00006 0.00237 0.00044 0.00281 -2.86382 D48 0.29033 0.00006 0.00275 -0.00003 0.00273 0.29306 D49 -0.26788 -0.00002 0.00184 -0.00030 0.00154 -0.26634 D50 2.88907 -0.00003 0.00222 -0.00076 0.00147 2.89054 D51 2.30465 -0.00000 0.00269 0.00031 0.00300 2.30765 D52 -0.82158 -0.00001 0.00308 -0.00016 0.00292 -0.81865 D53 0.05390 -0.00001 -0.00354 -0.00039 -0.00393 0.04997 D54 3.05789 -0.00001 -0.00328 -0.00017 -0.00346 3.05443 D55 -2.50170 0.00001 -0.00292 0.00027 -0.00265 -2.50435 D56 0.50229 0.00001 -0.00266 0.00048 -0.00218 0.50011 D57 1.21736 -0.00004 -0.00375 -0.00039 -0.00414 1.21322 D58 -2.06184 -0.00003 -0.00349 -0.00017 -0.00367 -2.06551 D59 -0.20752 -0.00001 -0.00031 -0.00067 -0.00098 -0.20851 D60 -2.56144 0.00000 -0.00075 -0.00005 -0.00080 -2.56223 D61 2.31297 0.00003 0.00076 -0.00013 0.00063 2.31359 D62 -0.04095 0.00004 0.00032 0.00049 0.00081 -0.04013 D63 3.13504 -0.00000 -0.00071 0.00036 -0.00035 3.13469 D64 -0.20142 0.00000 -0.00060 -0.00021 -0.00080 -0.20222 D65 -0.02208 0.00000 -0.00110 0.00083 -0.00027 -0.02234 D66 2.92465 0.00001 -0.00098 0.00026 -0.00072 2.92394 D67 -2.84489 0.00002 0.00022 -0.00002 0.00021 -2.84467 D68 0.47838 0.00000 -0.00011 0.00003 -0.00007 0.47831 D69 0.48750 0.00003 0.00006 0.00060 0.00067 0.48817 D70 -2.47242 0.00001 -0.00027 0.00065 0.00039 -2.47203 D71 -0.25868 -0.00005 -0.00103 -0.00043 -0.00145 -0.26013 D72 2.68832 -0.00002 -0.00072 -0.00045 -0.00116 2.68716 D73 2.75285 0.00002 0.00258 0.00014 0.00271 2.75556 D74 -0.24632 0.00003 0.00235 -0.00009 0.00226 -0.24406 D75 -0.09788 -0.00002 0.00146 -0.00030 0.00116 -0.09671 D76 3.01661 -0.00001 0.00098 0.00023 0.00121 3.01782 D77 1.23778 0.00002 0.00124 0.00020 0.00144 1.23922 D78 -1.93092 0.00002 0.00075 0.00073 0.00149 -1.92943 D79 -2.69463 0.00000 0.00170 -0.00052 0.00118 -2.69345 D80 0.41985 0.00001 0.00122 0.00001 0.00123 0.42108 D81 0.00595 0.00001 -0.00022 0.00011 -0.00011 0.00585 D82 -3.13618 0.00001 0.00009 -0.00007 0.00002 -3.13616 D83 -3.14055 0.00000 -0.00021 0.00007 -0.00015 -3.14070 D84 0.00050 -0.00000 0.00009 -0.00011 -0.00002 0.00048 D85 -3.11878 -0.00002 -0.00154 -0.00063 -0.00217 -3.12095 D86 0.02279 -0.00001 -0.00158 -0.00059 -0.00217 0.02062 D87 0.02338 -0.00001 -0.00186 -0.00045 -0.00230 0.02108 D88 -3.11823 -0.00001 -0.00190 -0.00041 -0.00231 -3.12054 D89 -3.14036 0.00000 -0.00014 0.00003 -0.00011 -3.14047 D90 0.00281 -0.00000 -0.00027 0.00001 -0.00025 0.00256 D91 0.00125 -0.00000 -0.00010 -0.00001 -0.00011 0.00115 D92 -3.13876 -0.00000 -0.00022 -0.00003 -0.00025 -3.13901 D93 3.14088 -0.00000 0.00014 -0.00005 0.00009 3.14097 D94 -0.00065 -0.00000 0.00010 -0.00001 0.00009 -0.00056 D95 -0.00073 0.00000 0.00010 -0.00001 0.00009 -0.00064 D96 3.14093 0.00000 0.00005 0.00003 0.00008 3.14101 D97 -0.00086 -0.00000 0.00003 -0.00000 0.00003 -0.00083 D98 3.14158 0.00000 -0.00003 0.00002 -0.00001 3.14157 D99 3.13918 0.00000 0.00015 0.00002 0.00017 3.13935 D100 -0.00156 0.00000 0.00009 0.00004 0.00013 -0.00144 D101 -0.00007 0.00000 0.00004 0.00003 0.00007 0.00000 D102 -3.14109 0.00000 0.00008 0.00000 0.00008 -3.14100 D103 3.14068 0.00000 0.00010 0.00001 0.00011 3.14079 D104 -0.00034 0.00000 0.00014 -0.00002 0.00012 -0.00021 D105 0.00058 -0.00000 -0.00004 -0.00006 -0.00009 0.00049 D106 -3.14141 -0.00000 -0.00004 -0.00000 -0.00004 -3.14145 D107 -3.14159 -0.00000 -0.00008 -0.00003 -0.00010 3.14150 D108 -0.00039 -0.00000 -0.00008 0.00003 -0.00005 -0.00045 D109 -0.00018 0.00000 -0.00003 0.00005 0.00001 -0.00016 D110 3.14135 0.00000 0.00001 0.00000 0.00002 3.14137 D111 -3.14137 -0.00000 -0.00003 -0.00001 -0.00004 -3.14140 D112 0.00016 -0.00000 0.00002 -0.00005 -0.00003 0.00013 Item Value Threshold Converged? Maximum Force 0.000380 0.000002 NO RMS Force 0.000048 0.000001 NO Maximum Displacement 0.009228 0.000006 NO RMS Displacement 0.002144 0.000004 NO Predicted change in Energy=-1.469597D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.717880 5.281861 7.310209 2 9 0 -1.130451 7.892805 3.779145 3 9 0 3.829915 9.714910 3.935660 4 8 0 3.136749 5.678731 4.876787 5 1 0 3.374523 5.430188 3.957361 6 7 0 5.337900 7.391874 0.972057 7 7 0 4.499320 5.996958 2.522455 8 7 0 5.000891 7.109199 3.111888 9 7 0 2.014233 7.548067 8.469998 10 7 0 -0.441519 9.369491 15.440616 11 6 0 4.721742 6.217154 1.240974 12 6 0 5.491362 7.926452 2.169949 13 6 0 4.931962 7.261805 4.555860 14 6 0 3.526647 6.989742 5.056379 15 6 0 2.380590 8.045827 4.915618 16 6 0 1.041376 7.525231 4.561212 17 6 0 0.086390 8.357017 4.111097 18 6 0 0.282161 9.787793 4.210120 19 6 0 1.558602 10.219171 4.191191 20 6 0 2.590557 9.398017 4.379120 21 6 0 3.034447 7.618206 6.288822 22 6 0 2.283414 6.930864 7.359167 23 6 0 1.077446 5.486134 8.888193 24 6 0 1.327675 6.744823 9.353878 25 6 0 0.940797 7.293024 10.666975 26 6 0 0.264085 6.515250 11.613213 27 6 0 -0.093432 7.043986 12.840390 28 6 0 0.224272 8.371673 13.143766 29 6 0 0.900698 9.158517 12.207812 30 6 0 1.253121 8.619326 10.982624 31 6 0 -0.143649 8.923861 14.414821 32 1 0 4.429414 5.505738 0.482019 33 1 0 5.938847 8.882455 2.397892 34 1 0 0.834549 6.470729 4.681661 35 1 0 -0.575610 10.407852 4.464502 36 1 0 3.641047 8.422545 6.690929 37 1 0 0.562502 4.673339 9.377638 38 1 0 0.011715 5.483979 11.395930 39 1 0 -0.617381 6.433490 13.566543 40 1 0 1.146863 10.187472 12.443399 41 1 0 1.777067 9.222328 10.252078 42 1 0 5.273390 8.260609 4.808188 43 1 0 5.592895 6.527503 5.022863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234351 0.000000 3 F 5.958204 5.286757 0.000000 4 O 2.844686 4.931120 4.202016 0.000000 5 H 3.742734 5.137221 4.308908 0.981660 0.000000 6 N 7.597952 7.068964 4.056287 4.798630 4.076162 7 N 5.583042 6.071889 4.033412 2.738749 1.909280 8 N 5.634113 6.217124 2.973132 2.938730 2.485755 9 N 2.562933 5.657914 5.343419 4.203049 5.167175 10 N 9.352820 11.774767 12.277153 11.748200 12.725779 11 C 6.836196 6.595323 4.504552 4.002654 3.132582 12 C 6.903281 6.814620 3.012760 4.233606 3.729233 13 C 4.673002 6.144453 2.759869 2.414934 2.477628 14 C 3.356821 4.912781 2.962181 1.379501 1.913947 15 C 3.716552 3.693562 2.417995 2.485242 2.957656 16 C 3.612112 2.337429 3.600272 2.810647 3.193340 17 C 4.727861 1.344019 3.986055 4.130883 4.404746 18 C 5.654667 2.402538 3.559101 5.047525 5.349328 19 C 5.842146 3.579492 2.340606 4.855531 5.127046 20 C 5.127922 4.058514 1.353915 3.791976 4.066466 21 C 2.869684 4.870345 3.250586 2.401223 3.215398 22 C 1.743971 5.039481 4.675786 2.908303 3.874898 23 C 1.715201 6.063765 7.070092 4.513224 5.439926 24 C 2.543443 6.199831 6.666311 4.945062 5.919481 25 C 3.989551 7.217480 7.715124 6.399564 7.376457 26 C 4.706443 8.075581 9.049739 7.370983 8.334522 27 C 6.080200 9.159807 10.090624 8.701549 9.671570 28 C 6.768174 9.474213 9.979687 9.169372 10.147239 29 C 6.299425 8.761851 8.793087 8.417408 9.385637 30 C 4.984105 7.622294 7.582867 7.033946 8.001580 31 C 8.197863 10.731004 11.235113 10.595563 11.573321 32 H 7.350287 6.890663 5.477606 4.584201 3.632699 33 H 7.410243 7.270643 2.739582 4.925498 4.574478 34 H 3.017109 2.588061 4.478107 2.442429 2.838804 35 H 6.295548 2.665150 4.490935 6.026290 6.374785 36 H 3.734431 5.614829 3.049161 3.327753 4.061728 37 H 2.445294 6.676390 8.106081 5.281593 6.153023 38 H 4.432264 8.069845 9.388027 7.232080 8.163558 39 H 6.776534 9.908886 11.104056 9.496053 10.453627 40 H 7.123252 9.247754 8.933292 9.030061 9.980334 41 H 4.917863 7.219429 6.659876 6.580241 7.520350 42 H 5.270171 6.496414 2.227086 3.352020 3.512960 43 H 4.668974 6.972394 3.801272 2.602769 2.694544 6 7 8 9 10 6 N 0.000000 7 N 2.247830 0.000000 8 N 2.184572 1.355022 0.000000 9 N 8.203065 6.629846 6.149966 0.000000 10 N 15.705154 14.236037 13.664783 7.611690 0.000000 11 C 1.353490 1.319148 2.091408 7.833308 15.434583 12 C 1.320708 2.198033 1.340041 7.205846 14.607945 13 C 3.609064 2.433465 1.453649 4.890355 12.320494 14 C 4.485982 2.890066 2.443095 3.775171 11.368462 15 C 4.972426 3.796592 3.316126 3.607714 10.976883 16 C 5.599995 4.295291 4.236908 4.028099 11.133809 17 C 6.193823 5.250487 5.167958 4.834357 11.386914 18 C 6.464208 5.916339 5.536009 5.114979 11.261560 19 C 5.713102 5.409213 4.763000 5.064641 11.457400 20 C 4.814622 4.319465 3.557285 4.526560 11.469569 21 C 5.798717 4.354287 3.770796 2.409000 9.945083 22 C 7.094899 5.401500 5.045381 1.298978 8.870287 23 C 9.189588 7.245190 7.168923 2.303047 7.766722 24 C 9.314264 7.568816 7.251740 1.377609 6.860562 25 C 10.645926 8.981987 8.578899 2.458459 5.386108 26 C 11.821433 10.042296 9.750007 3.742931 4.826343 27 C 13.056712 11.342372 10.981809 4.878183 3.505755 28 C 13.238569 11.693055 11.182509 5.072119 2.591224 29 C 12.208685 10.805169 10.185633 4.219569 3.506719 30 C 10.881338 9.433402 8.847302 2.835521 4.827861 31 C 14.598022 13.097796 12.550521 6.472262 1.157398 32 H 2.150115 2.099896 3.132712 8.591392 16.199204 33 H 2.148482 3.227049 2.129316 7.352120 14.527868 34 H 5.906763 4.279857 4.497804 4.111425 11.215449 35 H 7.500861 6.998746 6.618764 5.561444 11.025935 36 H 6.053685 4.898600 4.047665 2.564434 9.701602 37 H 10.042343 8.015238 8.055579 3.345953 7.734443 38 H 11.860246 9.956922 9.806048 4.102635 5.626910 39 H 13.964418 12.179617 11.887868 5.843154 3.487575 40 H 12.528841 11.279384 10.554923 4.848372 3.489321 41 H 10.106873 8.806858 8.114227 2.456666 5.644884 42 H 3.933797 3.308757 2.068196 4.953653 12.121813 43 H 4.149842 2.780184 2.083426 5.072584 12.370151 11 12 13 14 15 11 C 0.000000 12 C 2.092130 0.000000 13 C 3.481947 2.539144 0.000000 14 C 4.072157 3.615108 1.516393 0.000000 15 C 4.725257 4.150886 2.693255 1.564793 0.000000 16 C 5.126416 5.067691 3.899499 2.590080 1.479905 17 C 5.856885 5.759094 4.987673 3.820782 2.451010 18 C 6.424575 5.895987 5.302906 4.367143 2.817016 19 C 5.892824 4.980821 4.500951 3.879557 2.433903 20 C 4.950535 3.931998 3.174400 2.671092 1.469807 21 C 5.503697 4.805888 2.594368 1.468381 1.579898 22 C 6.624735 6.181432 3.870770 2.617619 2.687660 23 C 8.502660 8.400750 6.064603 4.789804 4.902199 24 C 8.810070 8.386976 6.023217 4.833628 4.743352 25 C 10.212862 9.659624 7.299049 6.185256 5.976439 26 C 11.293490 10.885364 8.494272 7.339041 7.188883 27 C 12.586342 12.075883 9.692031 8.584797 8.362205 28 C 12.905256 12.180522 9.856282 8.844277 8.512244 29 C 11.980131 11.106344 8.854433 7.920996 7.523579 30 C 10.616097 9.803367 7.528615 6.553232 6.197471 31 C 14.302046 13.516103 11.212643 10.236812 9.868007 32 H 1.080547 3.136351 4.464583 4.893059 5.505137 33 H 3.150180 1.079882 2.880477 4.058156 4.438478 34 H 5.197393 5.487598 4.174976 2.767162 2.219440 35 H 7.484319 6.944816 6.343447 5.372365 3.810746 36 H 5.977764 4.910095 2.751782 2.176641 2.209615 37 H 9.267575 9.318110 7.002992 5.729325 5.881220 38 H 11.218067 11.005041 8.611392 7.403511 7.359964 39 H 13.434013 13.016453 10.614789 9.481840 9.296557 40 H 12.411185 11.381154 9.224955 8.393862 7.923144 41 H 9.944958 8.988664 6.800288 5.919523 5.497836 42 H 4.147896 2.668234 1.085289 2.174353 2.902752 43 H 3.893316 3.179069 1.092759 2.117585 3.554675 16 17 18 19 20 16 C 0.000000 17 C 1.344050 0.000000 18 C 2.412231 1.447498 0.000000 19 C 2.767987 2.375172 1.347497 0.000000 20 C 2.437303 2.725137 2.347164 1.332120 0.000000 21 C 2.639245 3.738900 4.074701 3.652834 2.647967 22 C 3.118410 4.172624 4.699314 4.623244 3.880961 23 C 4.783511 5.660814 6.404773 6.685430 6.158252 24 C 4.864222 5.623764 6.067208 6.227180 5.777762 25 C 6.111005 6.696390 6.953320 7.133008 6.832996 26 C 7.166237 7.726929 8.094174 8.395309 8.127418 27 C 8.370434 8.829323 9.063724 9.360537 9.183591 28 C 8.662814 9.033733 9.045373 9.238089 9.136285 29 C 7.820352 8.176937 8.046220 8.113202 8.012578 30 C 6.517393 6.974809 6.940813 6.984010 6.782431 31 C 10.022677 10.321868 10.250054 10.445003 10.412300 32 H 5.674238 6.337339 7.030963 6.649509 5.806774 33 H 5.523336 6.120655 6.008487 4.918260 3.924553 34 H 1.081323 2.107930 3.395644 3.849108 3.426968 35 H 3.306584 2.183818 1.088556 2.159899 3.324406 36 H 3.478385 4.392655 4.393226 3.716603 2.720209 37 H 5.617879 6.444582 7.275952 7.658179 7.170828 38 H 7.206960 7.831266 8.380443 8.759176 8.438349 39 H 9.221679 9.674747 9.980139 10.342317 10.172907 40 H 8.320308 8.596653 8.288205 8.262535 8.230437 41 H 5.983923 6.427971 6.249780 6.146200 5.931633 42 H 4.302526 5.234521 5.253793 4.244561 2.945401 43 H 4.682405 5.873674 6.284420 5.531330 4.203366 21 22 23 24 25 21 C 0.000000 22 C 1.477202 0.000000 23 C 3.890027 2.424773 0.000000 24 C 3.615306 2.219667 1.365202 0.000000 25 C 4.863881 3.588228 2.539211 1.474593 0.000000 26 C 6.102504 4.727296 3.024297 2.507692 1.399370 27 C 7.282609 5.975449 4.406554 3.776878 2.419789 28 C 7.446815 6.306947 5.211923 4.269354 2.794885 29 C 6.477645 5.512141 4.953535 3.762069 2.419886 30 C 5.119291 4.128178 3.772850 2.484378 1.398663 31 C 8.822521 7.723012 6.622134 5.703169 4.228711 32 H 6.334621 7.343805 9.049852 9.479768 10.913211 33 H 5.017291 6.464144 8.791600 8.614994 9.792066 34 H 2.956218 3.078957 4.327047 4.706158 6.042471 35 H 4.913530 5.351873 6.820919 6.398928 7.104387 36 H 1.084719 2.124811 4.474653 3.906115 4.937217 37 H 4.931890 3.483129 1.079519 2.208416 2.944189 38 H 6.306693 4.852788 2.724800 2.737052 2.160373 39 H 8.228282 6.869754 5.065263 4.650454 3.402089 40 H 6.931300 6.143831 5.894649 4.629219 3.402348 41 H 4.456637 3.725068 4.038415 2.673340 2.143293 42 H 2.760042 4.149178 6.476890 6.207220 7.350713 43 H 3.055805 4.071079 6.034443 6.082518 7.354186 26 27 28 29 30 26 C 0.000000 27 C 1.383237 0.000000 28 C 2.406342 1.398472 0.000000 29 C 2.783107 2.420679 1.397385 0.000000 30 C 2.408936 2.783198 2.406324 1.384201 0.000000 31 C 3.717077 2.452607 1.433826 2.452878 3.718021 32 H 11.927806 13.249591 13.646122 12.778453 11.403771 33 H 11.078300 12.198939 12.181588 11.031486 9.783808 34 H 6.955130 8.231320 8.694438 7.991967 6.670368 35 H 8.183001 9.039003 8.950723 7.981176 7.002071 36 H 6.266620 7.325477 7.301783 6.203802 4.915237 37 H 2.911955 4.247454 5.289215 5.314234 4.315524 38 H 1.083708 2.128648 3.382142 3.866739 3.397398 39 H 2.144567 1.083756 2.154918 3.402423 3.866949 40 H 3.867004 3.402563 2.153790 1.083904 2.145748 41 H 3.386750 3.865656 3.390670 2.144059 1.082510 42 H 8.628313 9.736489 9.746168 8.641824 7.376646 43 H 8.475204 9.680640 9.908186 8.975658 7.663428 31 32 33 34 35 31 C 0.000000 32 H 15.057205 0.000000 33 H 13.468669 4.165475 0.000000 34 H 10.085094 5.611707 6.089818 0.000000 35 H 10.069640 8.058608 7.002562 4.187678 0.000000 36 H 8.615900 6.905060 4.890969 3.965246 5.165135 37 H 6.628634 9.735396 9.764149 5.035556 7.636678 38 H 4.579370 11.774124 11.298019 6.836091 8.522568 39 H 2.673190 14.054738 13.180301 9.002812 9.931991 40 H 2.673693 13.257767 11.206177 8.611406 8.165677 41 H 4.594198 10.784343 8.895177 6.284043 6.358977 42 H 11.048602 5.197822 2.576636 4.787796 6.240159 43 H 11.263185 4.797599 3.543438 4.770902 7.308853 36 37 38 39 40 36 H 0.000000 37 H 5.545484 0.000000 38 H 6.629046 2.243659 0.000000 39 H 8.328542 4.694378 2.451305 0.000000 40 H 6.513588 6.336090 4.950616 4.297254 0.000000 41 H 4.098275 4.788854 4.289536 4.949412 2.475994 42 H 2.497095 7.479362 8.876557 10.712066 8.890303 43 H 3.191135 6.907014 8.535485 10.562710 9.392919 41 42 43 41 H 0.000000 42 H 6.541034 0.000000 43 H 7.011941 1.775338 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3199378 0.0637592 0.0616046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.2100648631 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-980.chk" B after Tr= 0.003001 -0.001252 0.000763 Rot= 1.000000 0.000023 0.000017 -0.000078 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= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1505. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3326 3220. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2294. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2478 1734. Error on total polarization charges = 0.00951 SCF Done: E(RCAM-B3LYP) = -1754.11766967 A.U. after 9 cycles NFock= 9 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 -0.000004734 -0.000032907 0.000036907 2 9 -0.000138632 -0.000096997 -0.000038992 3 9 -0.000104258 -0.000046284 0.000061190 4 8 -0.000019729 -0.000014619 -0.000198942 5 1 -0.000014969 0.000017802 0.000143275 6 7 -0.000035155 -0.000019087 -0.000166857 7 7 0.000014540 0.000109741 -0.000038817 8 7 0.000133204 0.000009756 -0.000092547 9 7 -0.000016904 0.000016169 0.000041801 10 7 0.000014665 0.000029001 0.000103376 11 6 -0.000038262 -0.000195360 -0.000001560 12 6 -0.000084402 0.000057579 0.000343357 13 6 -0.000137127 0.000028239 0.000010465 14 6 0.000207893 0.000040070 -0.000035213 15 6 -0.000120672 -0.000032501 0.000180055 16 6 -0.000029964 0.000067362 -0.000019738 17 6 0.000211631 0.000062289 0.000027110 18 6 -0.000036426 0.000011991 0.000037983 19 6 -0.000011458 -0.000026399 -0.000039594 20 6 0.000165827 0.000062559 -0.000097504 21 6 -0.000060375 -0.000011265 -0.000075716 22 6 0.000024355 -0.000044828 -0.000019322 23 6 0.000001760 0.000066953 -0.000009391 24 6 0.000007777 -0.000004206 0.000007036 25 6 0.000026227 0.000063074 0.000006653 26 6 0.000018727 -0.000002351 -0.000081060 27 6 -0.000019267 0.000058081 0.000099815 28 6 0.000022897 -0.000056051 0.000004457 29 6 -0.000007576 0.000085418 0.000088030 30 6 -0.000017708 -0.000157420 -0.000068337 31 6 -0.000050242 -0.000021816 -0.000132793 32 1 0.000001079 -0.000005921 -0.000021709 33 1 0.000022405 0.000000920 0.000016768 34 1 -0.000007163 -0.000013622 -0.000012769 35 1 0.000033262 0.000012069 0.000003081 36 1 0.000005352 0.000026811 -0.000017157 37 1 0.000004812 -0.000020614 -0.000025296 38 1 -0.000007200 0.000004157 0.000001525 39 1 0.000008133 0.000005421 -0.000012876 40 1 -0.000002440 -0.000026130 -0.000007756 41 1 0.000005406 0.000015915 -0.000005911 42 1 0.000007571 -0.000004629 0.000009738 43 1 0.000027138 -0.000018369 -0.000002765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343357 RMS 0.000073503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235884 RMS 0.000036617 Search for a local minimum. Step number 10 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.27D-06 DEPred=-1.47D-06 R= 8.64D-01 TightC=F SS= 1.41D+00 RLast= 1.53D-02 DXNew= 5.0454D-01 4.5933D-02 Trust test= 8.64D-01 RLast= 1.53D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00180 0.00631 0.01067 0.01105 0.01160 Eigenvalues --- 0.01446 0.01538 0.01650 0.01700 0.01771 Eigenvalues --- 0.01803 0.01854 0.01977 0.02012 0.02054 Eigenvalues --- 0.02113 0.02125 0.02144 0.02174 0.02178 Eigenvalues --- 0.02208 0.02209 0.02230 0.02235 0.02240 Eigenvalues --- 0.02318 0.02398 0.02429 0.02492 0.02518 Eigenvalues --- 0.02558 0.02576 0.02655 0.02913 0.03538 Eigenvalues --- 0.04529 0.04665 0.05548 0.05807 0.06567 Eigenvalues --- 0.08383 0.09174 0.09285 0.11063 0.12962 Eigenvalues --- 0.13026 0.15816 0.15929 0.15984 0.15997 Eigenvalues --- 0.16000 0.16001 0.16006 0.16008 0.16118 Eigenvalues --- 0.16747 0.17691 0.17808 0.20369 0.21017 Eigenvalues --- 0.22033 0.22956 0.22978 0.23124 0.23352 Eigenvalues --- 0.23886 0.24159 0.24313 0.24655 0.24717 Eigenvalues --- 0.24988 0.24999 0.25060 0.25892 0.26814 Eigenvalues --- 0.29573 0.30313 0.30523 0.31125 0.31741 Eigenvalues --- 0.33238 0.33399 0.34431 0.34591 0.34997 Eigenvalues --- 0.35232 0.35250 0.35370 0.35376 0.35451 Eigenvalues --- 0.35474 0.35516 0.35676 0.35731 0.35813 Eigenvalues --- 0.35942 0.36014 0.36157 0.40341 0.42135 Eigenvalues --- 0.42295 0.42747 0.43326 0.46011 0.46344 Eigenvalues --- 0.47058 0.47978 0.48208 0.48992 0.49577 Eigenvalues --- 0.50264 0.51445 0.51972 0.52710 0.54547 Eigenvalues --- 0.55345 0.55804 0.57980 0.58970 0.61352 Eigenvalues --- 0.64881 0.66324 1.35249 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.81990747D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96903 0.29185 -0.08850 -0.10297 -0.07127 RFO-DIIS coefs: -0.14528 0.08356 0.03511 0.02847 Iteration 1 RMS(Cart)= 0.00126662 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29563 0.00000 0.00012 -0.00002 0.00011 3.29574 R2 3.24126 -0.00002 0.00002 -0.00006 -0.00004 3.24122 R3 2.53983 0.00017 -0.00042 0.00041 -0.00001 2.53982 R4 2.55853 -0.00013 0.00046 -0.00039 0.00007 2.55860 R5 1.85507 -0.00014 0.00005 -0.00023 -0.00018 1.85488 R6 2.60688 0.00001 0.00011 -0.00001 0.00010 2.60698 R7 2.55773 0.00008 0.00001 0.00012 0.00013 2.55785 R8 2.49578 0.00024 -0.00030 0.00043 0.00013 2.49590 R9 2.56062 0.00001 0.00019 -0.00012 0.00006 2.56068 R10 2.49283 -0.00003 -0.00005 -0.00002 -0.00006 2.49277 R11 2.53231 -0.00018 0.00028 -0.00037 -0.00009 2.53222 R12 2.74700 -0.00003 -0.00009 0.00004 -0.00005 2.74695 R13 2.45471 0.00004 -0.00011 0.00011 0.00001 2.45472 R14 2.60330 -0.00002 0.00019 -0.00015 0.00004 2.60335 R15 2.18717 0.00010 0.00017 0.00002 0.00019 2.18736 R16 2.04194 0.00002 -0.00003 0.00004 0.00002 2.04195 R17 2.04068 0.00001 -0.00003 0.00003 0.00000 2.04068 R18 2.86557 -0.00011 0.00026 -0.00029 -0.00003 2.86554 R19 2.05090 0.00000 -0.00002 -0.00001 -0.00003 2.05087 R20 2.06502 0.00003 -0.00013 0.00011 -0.00002 2.06500 R21 2.95703 0.00000 -0.00025 0.00040 0.00015 2.95718 R22 2.77484 0.00001 -0.00005 0.00004 -0.00001 2.77483 R23 2.79662 -0.00003 -0.00006 -0.00006 -0.00012 2.79649 R24 2.77753 0.00002 0.00007 0.00005 0.00012 2.77765 R25 2.98557 -0.00003 -0.00021 -0.00013 -0.00034 2.98523 R26 2.53989 -0.00006 0.00016 -0.00016 -0.00000 2.53988 R27 2.04340 0.00001 -0.00001 0.00003 0.00002 2.04342 R28 2.73537 0.00002 0.00010 -0.00004 0.00006 2.73543 R29 2.54640 -0.00000 -0.00010 0.00006 -0.00003 2.54637 R30 2.05707 -0.00002 0.00004 -0.00006 -0.00002 2.05705 R31 2.51734 -0.00000 -0.00032 0.00016 -0.00016 2.51718 R32 2.79151 0.00002 0.00003 0.00003 0.00006 2.79157 R33 2.04982 0.00002 -0.00004 0.00006 0.00001 2.04983 R34 2.57986 -0.00001 -0.00003 0.00000 -0.00002 2.57984 R35 2.03999 0.00000 -0.00001 -0.00001 -0.00002 2.03998 R36 2.78658 -0.00000 -0.00002 0.00002 -0.00000 2.78658 R37 2.64443 -0.00001 0.00003 -0.00003 0.00000 2.64443 R38 2.64309 -0.00009 0.00024 -0.00027 -0.00003 2.64306 R39 2.61394 0.00008 -0.00015 0.00022 0.00007 2.61400 R40 2.04791 -0.00000 -0.00002 -0.00001 -0.00003 2.04788 R41 2.64273 -0.00005 0.00011 -0.00013 -0.00003 2.64270 R42 2.04800 -0.00002 0.00002 -0.00005 -0.00003 2.04797 R43 2.64067 -0.00000 0.00005 -0.00003 0.00002 2.64069 R44 2.70954 -0.00001 -0.00002 -0.00003 -0.00005 2.70949 R45 2.61576 0.00008 -0.00021 0.00024 0.00004 2.61580 R46 2.04828 -0.00003 0.00005 -0.00009 -0.00004 2.04824 R47 2.04565 0.00002 -0.00006 0.00006 0.00000 2.04565 A1 1.55344 -0.00001 0.00016 -0.00019 -0.00002 1.55342 A2 1.86930 0.00002 -0.00010 0.00021 0.00011 1.86940 A3 1.79671 0.00001 0.00022 -0.00009 0.00013 1.79684 A4 1.79584 0.00009 0.00001 0.00020 0.00021 1.79605 A5 1.90743 0.00004 -0.00008 0.00002 -0.00005 1.90738 A6 2.09523 0.00000 -0.00039 0.00027 -0.00011 2.09512 A7 2.28045 -0.00004 0.00047 -0.00031 0.00016 2.28061 A8 1.95509 0.00000 0.00003 -0.00003 0.00000 1.95509 A9 1.99835 -0.00010 -0.00007 -0.00017 -0.00024 1.99810 A10 2.15920 0.00004 0.00011 -0.00001 0.00011 2.15930 A11 2.12564 0.00006 -0.00004 0.00018 0.00014 2.12578 A12 1.92641 -0.00003 -0.00008 0.00003 -0.00005 1.92636 A13 2.21172 0.00003 0.00020 -0.00002 0.00018 2.21190 A14 2.14505 0.00001 -0.00012 -0.00001 -0.00013 2.14492 A15 1.93156 -0.00004 -0.00019 0.00019 -0.00000 1.93155 A16 1.88878 0.00003 0.00025 -0.00008 0.00017 1.88894 A17 1.90212 -0.00001 0.00001 -0.00016 -0.00014 1.90198 A18 1.96051 -0.00001 0.00029 -0.00023 0.00007 1.96058 A19 1.87434 0.00004 -0.00046 0.00039 -0.00007 1.87427 A20 1.90581 -0.00001 0.00009 -0.00011 -0.00002 1.90579 A21 1.97085 0.00001 -0.00030 0.00017 -0.00012 1.97073 A22 2.00720 -0.00001 -0.00004 -0.00013 -0.00017 2.00703 A23 2.00565 0.00002 -0.00008 0.00016 0.00008 2.00573 A24 2.12701 -0.00000 0.00017 0.00002 0.00019 2.12720 A25 2.10702 -0.00000 0.00044 -0.00023 0.00021 2.10723 A26 2.03409 0.00005 -0.00013 -0.00002 -0.00015 2.03394 A27 2.15209 -0.00006 -0.00034 -0.00010 -0.00045 2.15164 A28 1.94495 -0.00000 0.00012 -0.00010 0.00001 1.94497 A29 2.07996 0.00004 0.00011 0.00024 0.00035 2.08032 A30 2.10266 -0.00002 0.00013 0.00008 0.00021 2.10287 A31 2.10073 0.00001 0.00026 -0.00009 0.00018 2.10091 A32 2.08227 0.00000 -0.00014 0.00009 -0.00005 2.08222 A33 2.10008 -0.00001 -0.00013 0.00001 -0.00012 2.09996 A34 2.10861 -0.00006 0.00029 -0.00033 -0.00004 2.10857 A35 2.07230 0.00005 0.00010 0.00012 0.00022 2.07253 A36 2.08600 0.00001 -0.00040 0.00018 -0.00021 2.08578 A37 2.03040 -0.00002 -0.00015 -0.00001 -0.00016 2.03023 A38 2.06286 0.00004 -0.00008 0.00022 0.00014 2.06300 A39 2.17410 -0.00002 0.00019 -0.00017 0.00001 2.17412 A40 2.13471 0.00000 0.00045 -0.00025 0.00020 2.13491 A41 2.05516 -0.00002 -0.00021 0.00010 -0.00011 2.05505 A42 2.11605 0.00004 0.00029 -0.00013 0.00016 2.11621 A43 2.10357 -0.00001 -0.00013 0.00009 -0.00004 2.10354 A44 2.18882 0.00005 -0.00015 0.00022 0.00008 2.18890 A45 2.02757 -0.00005 -0.00009 -0.00006 -0.00014 2.02743 A46 2.14755 0.00002 0.00000 0.00013 0.00013 2.14769 A47 1.93151 -0.00002 0.00025 -0.00037 -0.00012 1.93139 A48 1.93986 -0.00000 0.00006 -0.00008 -0.00002 1.93984 A49 1.98896 -0.00001 -0.00013 0.00012 -0.00001 1.98894 A50 2.19505 0.00004 -0.00015 0.00017 0.00002 2.19507 A51 2.09890 -0.00004 0.00028 -0.00028 0.00000 2.09890 A52 1.93391 0.00003 -0.00018 0.00023 0.00005 1.93396 A53 2.10083 -0.00005 0.00037 -0.00042 -0.00005 2.10078 A54 2.24844 0.00002 -0.00019 0.00018 -0.00001 2.24843 A55 1.99333 -0.00001 0.00012 -0.00013 -0.00002 1.99331 A56 2.07753 -0.00000 0.00002 -0.00003 -0.00001 2.07752 A57 2.21233 0.00002 -0.00014 0.00016 0.00002 2.21235 A58 2.12044 0.00002 -0.00012 0.00014 0.00003 2.12046 A59 2.08852 -0.00000 0.00002 -0.00003 -0.00001 2.08851 A60 2.07423 -0.00001 0.00010 -0.00011 -0.00002 2.07421 A61 2.10881 0.00001 -0.00006 0.00007 0.00001 2.10882 A62 2.10128 -0.00000 0.00004 -0.00001 0.00003 2.10130 A63 2.07309 -0.00001 0.00002 -0.00005 -0.00003 2.07306 A64 2.09052 -0.00001 -0.00003 -0.00001 -0.00003 2.09049 A65 2.09910 -0.00000 -0.00002 0.00001 -0.00001 2.09909 A66 2.09356 0.00001 0.00005 0.00000 0.00005 2.09361 A67 2.09353 -0.00000 0.00008 -0.00003 0.00005 2.09358 A68 2.09397 0.00001 -0.00008 0.00005 -0.00003 2.09395 A69 2.09568 -0.00001 -0.00000 -0.00002 -0.00003 2.09565 A70 2.09065 -0.00002 -0.00001 -0.00005 -0.00006 2.09059 A71 2.09312 0.00001 0.00001 0.00003 0.00005 2.09317 A72 2.09942 0.00000 -0.00000 0.00002 0.00001 2.09943 A73 2.10863 0.00002 -0.00008 0.00013 0.00005 2.10868 A74 2.07602 -0.00000 0.00001 -0.00002 -0.00001 2.07601 A75 2.09854 -0.00002 0.00008 -0.00012 -0.00004 2.09850 A76 3.14125 0.00001 0.00033 -0.00006 0.00027 3.14152 A77 3.14071 0.00008 0.00040 0.00119 0.00159 3.14230 D1 0.00945 0.00001 0.00033 -0.00029 0.00005 0.00950 D2 3.12547 0.00001 -0.00002 0.00027 0.00025 3.12572 D3 -0.00825 -0.00001 -0.00033 0.00028 -0.00005 -0.00830 D4 3.13781 -0.00000 -0.00006 0.00013 0.00007 3.13789 D5 -0.81662 0.00003 0.00061 0.00044 0.00105 -0.81558 D6 1.73280 0.00002 0.00042 0.00055 0.00097 1.73377 D7 2.95496 0.00000 0.00036 0.00038 0.00074 2.95570 D8 -0.00848 0.00002 0.00024 -0.00030 -0.00006 -0.00854 D9 3.13386 -0.00000 -0.00009 0.00014 0.00005 3.13392 D10 0.00763 -0.00001 -0.00007 0.00013 0.00006 0.00768 D11 -3.13028 -0.00001 0.00012 -0.00020 -0.00008 -3.13036 D12 -0.00059 0.00002 0.00024 -0.00025 -0.00001 -0.00060 D13 3.12903 0.00000 0.00076 -0.00088 -0.00012 3.12891 D14 0.00573 -0.00003 -0.00031 0.00035 0.00004 0.00577 D15 -3.13659 -0.00000 0.00001 -0.00009 -0.00007 -3.13666 D16 -0.00469 -0.00001 -0.00011 0.00008 -0.00003 -0.00473 D17 3.13338 -0.00000 -0.00029 0.00039 0.00010 3.13348 D18 -3.13263 0.00001 -0.00068 0.00079 0.00010 -3.13252 D19 0.00545 0.00002 -0.00086 0.00110 0.00024 0.00569 D20 -0.86800 -0.00002 -0.00214 -0.00003 -0.00217 -0.87017 D21 -3.02316 -0.00000 -0.00255 0.00019 -0.00236 -3.02553 D22 1.18940 0.00000 -0.00281 0.00046 -0.00235 1.18705 D23 2.25870 -0.00004 -0.00151 -0.00081 -0.00232 2.25638 D24 0.10354 -0.00002 -0.00192 -0.00059 -0.00251 0.10102 D25 -1.96709 -0.00002 -0.00218 -0.00032 -0.00250 -1.96959 D26 -0.00787 -0.00001 -0.00024 0.00021 -0.00002 -0.00790 D27 -3.12544 -0.00001 0.00010 -0.00032 -0.00021 -3.12565 D28 0.00129 -0.00000 -0.00003 0.00001 -0.00002 0.00127 D29 -3.13992 0.00000 -0.00003 0.00001 -0.00002 -3.13994 D30 1.14854 -0.00002 -0.00006 -0.00006 -0.00012 1.14842 D31 -1.35500 -0.00001 0.00024 -0.00013 0.00011 -1.35489 D32 -2.66376 0.00001 -0.00002 0.00017 0.00014 -2.66362 D33 -3.02144 -0.00002 0.00032 -0.00018 0.00014 -3.02131 D34 0.75820 -0.00001 0.00063 -0.00026 0.00037 0.75857 D35 -0.55056 0.00001 0.00036 0.00004 0.00040 -0.55016 D36 -0.92576 -0.00001 0.00031 -0.00021 0.00010 -0.92566 D37 2.85388 -0.00000 0.00061 -0.00028 0.00033 2.85421 D38 1.54512 0.00002 0.00035 0.00001 0.00036 1.54548 D39 -0.03812 -0.00000 -0.00032 -0.00012 -0.00043 -0.03855 D40 -2.56523 0.00003 0.00030 0.00032 0.00062 -2.56461 D41 2.45329 -0.00001 -0.00071 0.00006 -0.00065 2.45264 D42 -0.07382 0.00002 -0.00009 0.00050 0.00040 -0.07342 D43 0.09749 0.00003 0.00005 0.00047 0.00051 0.09800 D44 2.67029 0.00002 -0.00030 0.00061 0.00032 2.67061 D45 -2.36099 0.00000 0.00008 0.00024 0.00031 -2.36068 D46 0.21181 -0.00000 -0.00027 0.00038 0.00012 0.21193 D47 -2.86382 0.00003 0.00129 0.00016 0.00145 -2.86237 D48 0.29306 0.00003 0.00137 -0.00026 0.00111 0.29417 D49 -0.26634 -0.00002 0.00060 -0.00023 0.00037 -0.26597 D50 2.89054 -0.00002 0.00068 -0.00065 0.00003 2.89057 D51 2.30765 -0.00000 0.00122 0.00014 0.00137 2.30902 D52 -0.81865 -0.00001 0.00131 -0.00028 0.00103 -0.81762 D53 0.04997 -0.00000 -0.00156 -0.00030 -0.00186 0.04811 D54 3.05443 -0.00000 -0.00189 0.00012 -0.00177 3.05266 D55 -2.50435 0.00001 -0.00091 0.00009 -0.00082 -2.50516 D56 0.50011 0.00001 -0.00124 0.00051 -0.00073 0.49939 D57 1.21322 -0.00003 -0.00154 -0.00034 -0.00188 1.21134 D58 -2.06551 -0.00003 -0.00187 0.00008 -0.00179 -2.06730 D59 -0.20851 -0.00001 -0.00000 -0.00049 -0.00050 -0.20900 D60 -2.56223 0.00000 -0.00043 -0.00003 -0.00046 -2.56269 D61 2.31359 0.00001 0.00068 -0.00014 0.00053 2.31413 D62 -0.04013 0.00003 0.00025 0.00032 0.00057 -0.03956 D63 3.13469 -0.00000 -0.00041 0.00014 -0.00027 3.13442 D64 -0.20222 0.00000 -0.00039 -0.00004 -0.00042 -0.20264 D65 -0.02234 0.00000 -0.00050 0.00056 0.00007 -0.02228 D66 2.92394 0.00001 -0.00047 0.00039 -0.00008 2.92386 D67 -2.84467 0.00001 0.00066 -0.00011 0.00056 -2.84412 D68 0.47831 0.00000 0.00085 -0.00026 0.00059 0.47889 D69 0.48817 0.00002 0.00061 0.00012 0.00073 0.48889 D70 -2.47203 0.00001 0.00080 -0.00004 0.00076 -2.47128 D71 -0.26013 -0.00002 -0.00133 0.00020 -0.00112 -0.26125 D72 2.68716 -0.00000 -0.00157 0.00042 -0.00114 2.68602 D73 2.75556 0.00001 0.00125 -0.00004 0.00122 2.75678 D74 -0.24406 0.00001 0.00163 -0.00049 0.00114 -0.24292 D75 -0.09671 -0.00002 0.00016 -0.00027 -0.00011 -0.09683 D76 3.01782 -0.00002 -0.00022 0.00032 0.00010 3.01792 D77 1.23922 0.00002 0.00002 0.00016 0.00019 1.23941 D78 -1.92943 0.00002 -0.00036 0.00076 0.00040 -1.92903 D79 -2.69345 -0.00000 0.00052 -0.00041 0.00011 -2.69334 D80 0.42108 0.00000 0.00014 0.00018 0.00033 0.42140 D81 0.00585 0.00001 0.00028 -0.00022 0.00005 0.00590 D82 -3.13616 0.00001 0.00028 -0.00023 0.00005 -3.13611 D83 -3.14070 -0.00000 -0.00002 -0.00007 -0.00009 -3.14079 D84 0.00048 -0.00001 -0.00002 -0.00007 -0.00009 0.00039 D85 -3.12095 -0.00001 -0.00079 -0.00049 -0.00128 -3.12223 D86 0.02062 -0.00001 -0.00082 -0.00042 -0.00125 0.01937 D87 0.02108 -0.00001 -0.00079 -0.00049 -0.00128 0.01980 D88 -3.12054 -0.00001 -0.00082 -0.00042 -0.00124 -3.12178 D89 -3.14047 -0.00000 -0.00007 0.00003 -0.00004 -3.14052 D90 0.00256 -0.00000 -0.00014 0.00002 -0.00012 0.00244 D91 0.00115 -0.00000 -0.00003 -0.00004 -0.00007 0.00107 D92 -3.13901 -0.00000 -0.00010 -0.00005 -0.00015 -3.13916 D93 3.14097 -0.00000 0.00007 -0.00005 0.00002 3.14100 D94 -0.00056 0.00000 0.00003 0.00001 0.00003 -0.00053 D95 -0.00064 0.00000 0.00004 0.00002 0.00006 -0.00059 D96 3.14101 0.00000 -0.00001 0.00007 0.00007 3.14107 D97 -0.00083 0.00000 0.00001 0.00004 0.00006 -0.00077 D98 3.14157 -0.00000 -0.00003 0.00002 -0.00001 3.14156 D99 3.13935 0.00000 0.00008 0.00006 0.00013 3.13948 D100 -0.00144 0.00000 0.00004 0.00003 0.00007 -0.00137 D101 0.00000 -0.00000 0.00000 -0.00003 -0.00002 -0.00002 D102 -3.14100 -0.00001 0.00001 -0.00011 -0.00010 -3.14110 D103 3.14079 0.00000 0.00004 -0.00000 0.00004 3.14083 D104 -0.00021 -0.00000 0.00005 -0.00008 -0.00003 -0.00024 D105 0.00049 0.00000 0.00000 0.00000 0.00001 0.00050 D106 -3.14145 0.00000 -0.00000 -0.00001 -0.00001 -3.14146 D107 3.14150 0.00000 -0.00001 0.00008 0.00008 3.14157 D108 -0.00045 0.00000 -0.00001 0.00008 0.00006 -0.00038 D109 -0.00016 -0.00000 -0.00002 0.00000 -0.00002 -0.00019 D110 3.14137 -0.00000 0.00002 -0.00005 -0.00003 3.14134 D111 -3.14140 0.00000 -0.00002 0.00001 -0.00001 -3.14141 D112 0.00013 -0.00000 0.00003 -0.00005 -0.00002 0.00011 Item Value Threshold Converged? Maximum Force 0.000236 0.000002 NO RMS Force 0.000037 0.000001 NO Maximum Displacement 0.008084 0.000006 NO RMS Displacement 0.001267 0.000004 NO Predicted change in Energy=-7.285775D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.718297 5.281626 7.310693 2 9 0 -1.129659 7.892003 3.776911 3 9 0 3.830734 9.714955 3.937356 4 8 0 3.136588 5.678977 4.876574 5 1 0 3.375031 5.430353 3.957447 6 7 0 5.335828 7.392720 0.971890 7 7 0 4.500973 5.996257 2.522695 8 7 0 5.000590 7.109536 3.111906 9 7 0 2.014316 7.547997 8.470337 10 7 0 -0.440364 9.369464 15.441329 11 6 0 4.722140 6.216689 1.241071 12 6 0 5.488854 7.927737 2.169716 13 6 0 4.931904 7.261881 4.555891 14 6 0 3.526636 6.989944 5.056565 15 6 0 2.380436 8.046037 4.916164 16 6 0 1.041503 7.525319 4.561142 17 6 0 0.086783 8.356670 4.109666 18 6 0 0.282423 9.787521 4.208304 19 6 0 1.558889 10.218778 4.189572 20 6 0 2.590770 9.398066 4.379233 21 6 0 3.034384 7.618249 6.289063 22 6 0 2.283616 6.930766 7.359546 23 6 0 1.077753 5.485980 8.888599 24 6 0 1.327814 6.744702 9.354250 25 6 0 0.940840 7.292929 10.667308 26 6 0 0.262855 6.515611 11.613010 27 6 0 -0.094690 7.044387 12.840202 28 6 0 0.224233 8.371661 13.144038 29 6 0 0.901904 9.158095 12.208627 30 6 0 1.254335 8.618821 10.983456 31 6 0 -0.143796 8.923907 14.415008 32 1 0 4.430894 5.504611 0.482309 33 1 0 5.934569 8.884597 2.397537 34 1 0 0.834638 6.470854 4.681939 35 1 0 -0.575359 10.407710 4.462279 36 1 0 3.641008 8.422604 6.691118 37 1 0 0.562958 4.673126 9.378085 38 1 0 0.009418 5.484705 11.395321 39 1 0 -0.619629 6.434238 13.565908 40 1 0 1.149003 10.186723 12.444572 41 1 0 1.779212 9.221493 10.253305 42 1 0 5.273676 8.260472 4.808539 43 1 0 5.592691 6.527223 5.022520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.235699 0.000000 3 F 5.957869 5.287192 0.000000 4 O 2.845061 4.930276 4.201558 0.000000 5 H 3.743147 5.136590 4.308815 0.981562 0.000000 6 N 7.597610 7.065405 4.056115 4.797930 4.075433 7 N 5.583808 6.072144 4.034749 2.739153 1.909582 8 N 5.634227 6.215661 2.972901 2.938546 2.485364 9 N 2.562974 5.659609 5.342565 4.203316 5.167411 10 N 9.352940 11.777804 12.276117 11.748546 12.726091 11 C 6.836500 6.593991 4.505821 4.002498 3.132367 12 C 6.902800 6.810953 3.011323 4.232866 3.728425 13 C 4.673073 6.143811 2.759118 2.414867 2.477193 14 C 3.357012 4.912465 2.961553 1.379554 1.913993 15 C 3.716741 3.693561 2.417999 2.485218 2.958067 16 C 3.612788 2.337397 3.600476 2.810313 3.193538 17 C 4.729092 1.344014 3.986451 4.130315 4.404438 18 C 5.655939 2.402720 3.559380 5.047077 5.349025 19 C 5.843139 3.579450 2.340669 4.854988 5.126526 20 C 5.128328 4.058646 1.353952 3.791688 4.066414 21 C 2.869777 4.870843 3.249750 2.401322 3.215488 22 C 1.744029 5.040804 4.675111 2.908555 3.875140 23 C 1.715181 6.065557 7.069508 4.513579 5.440298 24 C 2.543461 6.201790 6.665565 4.945404 5.919806 25 C 3.989567 7.219656 7.714269 6.399903 7.376769 26 C 4.706481 8.077005 9.048825 7.371423 8.334932 27 C 6.080272 9.161488 10.089675 8.702004 9.671991 28 C 6.768195 9.476612 9.978691 9.169696 10.147526 29 C 6.299465 8.764934 8.792159 8.417665 9.385861 30 C 4.984106 7.625352 7.582009 7.034171 8.001780 31 C 8.197859 10.733400 11.234048 10.595859 11.573576 32 H 7.350832 6.890123 5.479466 4.584234 3.632760 33 H 7.409282 7.265758 2.736177 4.924462 4.573440 34 H 3.017526 2.587897 4.478302 2.442115 2.839212 35 H 6.296908 2.665662 4.491003 6.025870 6.374521 36 H 3.734493 5.615462 3.047848 3.327838 4.061684 37 H 2.445238 6.678269 8.105549 5.281942 6.153411 38 H 4.432347 8.070487 9.387157 7.232635 8.164085 39 H 6.776587 9.910080 11.103056 9.496532 10.454072 40 H 7.123256 9.251291 8.932355 9.030220 9.980458 41 H 4.917848 7.223072 6.659089 6.580360 7.520453 42 H 5.270201 6.496363 2.226334 3.351998 3.512661 43 H 4.668851 6.971668 3.800488 2.602549 2.693607 6 7 8 9 10 6 N 0.000000 7 N 2.247685 0.000000 8 N 2.184547 1.355055 0.000000 9 N 8.202637 6.630671 6.150030 0.000000 10 N 15.704668 14.236799 13.664770 7.611697 0.000000 11 C 1.353558 1.319115 2.091586 7.833708 15.434985 12 C 1.320775 2.197980 1.339991 7.205168 14.607188 13 C 3.609064 2.433391 1.453624 4.890508 12.320549 14 C 4.485530 2.890890 2.443060 3.775231 11.368488 15 C 4.971767 3.798285 3.316261 3.607524 10.976678 16 C 5.598352 4.296653 4.236453 4.028484 11.134418 17 C 6.190905 5.251199 5.166852 4.835782 11.389040 18 C 6.461141 5.917020 5.534871 5.116625 11.264015 19 C 5.710110 5.409623 4.761729 5.066106 11.459510 20 C 4.813185 4.320638 3.556786 4.526829 11.469898 21 C 5.798262 4.355143 3.770820 2.409031 9.945079 22 C 7.094473 5.402324 5.045429 1.298981 8.870317 23 C 9.189186 7.245934 7.169015 2.303043 7.766878 24 C 9.313865 7.569627 7.251845 1.377632 6.860638 25 C 10.645516 8.982796 8.579004 2.458474 5.386186 26 C 11.821076 10.043167 9.750265 3.742972 4.826491 27 C 13.056366 11.343264 10.982070 4.878242 3.505900 28 C 13.238124 11.693843 11.182586 5.072110 2.591302 29 C 12.208214 10.805914 10.185585 4.219560 3.506669 30 C 10.880871 9.434138 8.847241 2.835490 4.827847 31 C 14.597542 13.098554 12.550569 6.472225 1.157501 32 H 2.150245 2.099953 3.132909 8.592082 16.199955 33 H 2.148641 3.226975 2.129198 7.350768 14.526369 34 H 5.905507 4.281307 4.497563 4.111427 11.215705 35 H 7.497674 6.999432 6.617603 5.563174 11.028858 36 H 6.053317 4.899230 4.047638 2.564505 9.701563 37 H 10.041942 8.015922 8.055660 3.345942 7.734674 38 H 11.859979 9.957874 9.806470 4.102722 5.627063 39 H 13.964077 12.180515 11.888189 5.843198 3.487820 40 H 12.528303 11.280042 10.554736 4.848318 3.489205 41 H 10.106364 8.807523 8.114014 2.456591 5.644821 42 H 3.934049 3.308900 2.068284 4.953767 12.121730 43 H 4.150021 2.779010 2.083295 5.072887 12.370435 11 12 13 14 15 11 C 0.000000 12 C 2.092347 0.000000 13 C 3.482020 2.539171 0.000000 14 C 4.072487 3.614368 1.516378 0.000000 15 C 4.726140 4.149607 2.693452 1.564870 0.000000 16 C 5.126644 5.065550 3.899313 2.589972 1.479841 17 C 5.856184 5.755846 4.987271 3.820621 2.451077 18 C 6.423893 5.892501 5.302579 4.367025 2.817001 19 C 5.892074 4.977281 4.500518 3.879314 2.433862 20 C 4.950956 3.929724 3.174177 2.670895 1.469871 21 C 5.504100 4.805125 2.594506 1.468377 1.579716 22 C 6.625107 6.180764 3.870858 2.617694 2.687623 23 C 8.502951 8.400201 6.064706 4.789929 4.902154 24 C 8.810444 8.386380 6.023387 4.833742 4.743216 25 C 10.213250 9.659011 7.299244 6.185351 5.976225 26 C 11.293879 10.884897 8.494697 7.339226 7.188470 27 C 12.586770 12.075411 9.692458 8.584984 8.361813 28 C 12.905646 12.179863 9.856472 8.844333 8.511941 29 C 11.980540 11.105567 8.854427 7.920990 7.523479 30 C 10.616495 9.802590 7.528571 6.553215 6.197436 31 C 14.302412 13.515409 11.212816 10.236832 9.867646 32 H 1.080555 3.136585 4.464648 4.893641 5.506569 33 H 3.150418 1.079882 2.880458 4.056882 4.436049 34 H 5.197773 5.485937 4.174829 2.767065 2.219359 35 H 7.483605 6.941239 6.343102 5.372212 3.810543 36 H 5.978121 4.909431 2.751887 2.176548 2.209368 37 H 9.267814 9.317592 7.003063 5.729446 5.881197 38 H 11.218483 11.004746 8.612028 7.403809 7.359458 39 H 13.434412 13.016040 10.615315 9.482048 9.296039 40 H 12.411564 11.380246 9.224766 8.393758 7.923123 41 H 9.945353 8.987751 6.800005 5.919409 5.498022 42 H 4.148261 2.668409 1.085275 2.174375 2.903171 43 H 3.892769 3.179735 1.092751 2.117511 3.554812 16 17 18 19 20 16 C 0.000000 17 C 1.344048 0.000000 18 C 2.412106 1.447529 0.000000 19 C 2.767757 2.375064 1.347479 0.000000 20 C 2.437314 2.725274 2.347202 1.332035 0.000000 21 C 2.639303 3.739437 4.075364 3.653451 2.648017 22 C 3.118878 4.173847 4.700654 4.624390 3.881260 23 C 4.784046 5.662251 6.406323 6.686683 6.158573 24 C 4.864691 5.625324 6.068967 6.228684 5.778079 25 C 6.111415 6.698032 6.955231 7.134678 6.833283 26 C 7.166216 7.727916 8.095398 8.396463 8.127439 27 C 8.370487 8.830474 9.065134 9.361862 9.183653 28 C 8.663159 9.035430 9.047397 9.239892 9.136509 29 C 7.821091 8.179234 8.048919 8.115535 8.013068 30 C 6.518217 6.977169 6.943569 6.986377 6.782996 31 C 10.022956 10.323517 10.252039 10.446787 10.412466 32 H 5.675220 6.337449 7.031086 6.649481 5.807846 33 H 5.520048 6.116102 6.003408 4.913045 3.920685 34 H 1.081333 2.107863 3.395520 3.848883 3.426981 35 H 3.306387 2.183926 1.088544 2.159879 3.324252 36 H 3.478412 4.393263 4.394026 3.717418 2.720173 37 H 5.618446 6.446043 7.277525 7.659425 7.171164 38 H 7.206615 7.831663 8.381049 8.759859 8.438203 39 H 9.221476 9.675499 9.981130 10.343324 10.172803 40 H 8.321243 8.599306 8.291347 8.265231 8.231060 41 H 5.985143 6.430905 6.253224 6.149144 5.932498 42 H 4.302667 5.234648 5.254024 4.244729 2.945575 43 H 4.682134 5.873261 6.284221 5.531088 4.203223 21 22 23 24 25 21 C 0.000000 22 C 1.477233 0.000000 23 C 3.890060 2.424772 0.000000 24 C 3.615362 2.219690 1.365190 0.000000 25 C 4.863927 3.588244 2.539216 1.474592 0.000000 26 C 6.102590 4.727345 3.024337 2.507712 1.399372 27 C 7.282708 5.975519 4.406634 3.776928 2.419827 28 C 7.446829 6.306947 5.211949 4.269353 2.794885 29 C 6.477641 5.512141 4.953578 3.762091 2.419922 30 C 5.119281 4.128155 3.772837 2.484357 1.398648 31 C 8.822503 7.722984 6.622139 5.703143 4.228686 32 H 6.335306 7.344462 9.050393 9.480416 10.913880 33 H 5.015844 6.462852 8.790515 8.613781 9.790805 34 H 2.956052 3.079064 4.327247 4.706242 6.042494 35 H 4.914110 5.353226 6.822647 6.400865 7.106553 36 H 1.084725 2.124827 4.474702 3.906212 4.937323 37 H 4.931911 3.483117 1.079510 2.208393 2.944191 38 H 6.306846 4.852891 2.724885 2.737103 2.160376 39 H 8.228375 6.869811 5.065325 4.650482 3.402102 40 H 6.931234 6.143784 5.894659 4.629208 3.402358 41 H 4.456576 3.725009 4.038382 2.673304 2.143274 42 H 2.760223 4.149242 6.476918 6.207324 7.350835 43 H 3.056043 4.071180 6.034519 6.082792 7.354566 26 27 28 29 30 26 C 0.000000 27 C 1.383272 0.000000 28 C 2.406338 1.398458 0.000000 29 C 2.783140 2.420712 1.397394 0.000000 30 C 2.408914 2.783202 2.406307 1.384221 0.000000 31 C 3.717049 2.452554 1.433801 2.452846 3.717983 32 H 11.928420 13.250258 13.646808 12.779212 11.404513 33 H 11.077247 12.197852 12.180244 11.029959 9.782292 34 H 6.954760 8.231029 8.694411 7.992297 6.670759 35 H 8.184375 9.040607 8.953088 7.984344 7.005259 36 H 6.266863 7.325718 7.301857 6.203751 4.915167 37 H 2.911993 4.247545 5.289263 5.314302 4.315521 38 H 1.083690 2.128644 3.382111 3.866755 3.397371 39 H 2.144576 1.083740 2.154921 3.402451 3.866937 40 H 3.867017 3.402583 2.153811 1.083883 2.145757 41 H 3.386730 3.865660 3.390650 2.144054 1.082511 42 H 8.628656 9.736828 9.746270 8.641725 7.376524 43 H 8.475957 9.681420 9.908650 8.975806 7.663476 31 32 33 34 35 31 C 0.000000 32 H 15.057871 0.000000 33 H 13.467282 4.165747 0.000000 34 H 10.085011 5.612805 6.087196 0.000000 35 H 10.071978 8.058729 6.997300 4.187503 0.000000 36 H 8.615946 6.905644 4.889653 3.965078 5.165861 37 H 6.628668 9.735868 9.763132 5.035814 7.638479 38 H 4.579312 11.774706 11.297204 6.835421 8.523204 39 H 2.673170 14.055339 13.179313 9.002285 9.933101 40 H 2.673696 13.258534 11.204468 8.611909 8.169410 41 H 4.594158 10.785129 8.893458 6.284772 6.362948 42 H 11.048683 5.198204 2.576674 4.787882 6.240332 43 H 11.263667 4.796773 3.544662 4.770559 7.308686 36 37 38 39 40 36 H 0.000000 37 H 5.545518 0.000000 38 H 6.629421 2.243727 0.000000 39 H 8.328827 4.694453 2.451277 0.000000 40 H 6.513404 6.336130 4.950611 4.297277 0.000000 41 H 4.098010 4.788833 4.289517 4.949400 2.475981 42 H 2.497197 7.479349 8.877105 10.712501 8.890015 43 H 3.191513 6.907013 8.536532 10.563666 9.392824 41 42 43 41 H 0.000000 42 H 6.540666 0.000000 43 H 7.011620 1.775305 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3199360 0.0637545 0.0616022 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.1807753512 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-980.chk" B after Tr= 0.000680 -0.000344 0.000202 Rot= 1.000000 0.000006 -0.000001 -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= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 109. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3428 1149. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 109. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2481 2407. Error on total polarization charges = 0.00951 SCF Done: E(RCAM-B3LYP) = -1754.11767039 A.U. after 8 cycles NFock= 8 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 0.000006426 -0.000000420 0.000018385 2 9 -0.000139333 -0.000082764 -0.000032853 3 9 -0.000120888 -0.000023920 0.000045760 4 8 -0.000018198 0.000026969 -0.000100296 5 1 0.000003357 -0.000008781 0.000072666 6 7 -0.000026240 0.000006089 -0.000164490 7 7 -0.000047649 0.000046634 0.000042994 8 7 0.000112080 -0.000062180 -0.000128626 9 7 -0.000016773 0.000000681 0.000036775 10 7 0.000022182 -0.000059418 -0.000140764 11 6 0.000033407 -0.000052692 0.000060948 12 6 -0.000074842 0.000021765 0.000250817 13 6 -0.000130230 0.000022056 0.000026073 14 6 0.000169225 -0.000020080 -0.000053765 15 6 -0.000088855 0.000014747 0.000124078 16 6 -0.000040164 0.000020116 -0.000021549 17 6 0.000214705 0.000099506 0.000049626 18 6 -0.000046421 -0.000043724 -0.000007635 19 6 -0.000028901 0.000039259 -0.000003682 20 6 0.000182770 0.000015532 -0.000069718 21 6 -0.000048999 -0.000017933 -0.000047135 22 6 0.000008615 -0.000049225 -0.000020319 23 6 0.000000673 0.000056390 0.000003487 24 6 0.000011637 0.000008992 -0.000006807 25 6 0.000017103 0.000052864 0.000011005 26 6 0.000018692 0.000011847 -0.000051901 27 6 -0.000006032 0.000048657 0.000046070 28 6 -0.000024162 -0.000037147 -0.000010076 29 6 -0.000016090 0.000047291 0.000063747 30 6 -0.000009481 -0.000129070 -0.000052560 31 6 -0.000006860 0.000066926 0.000145793 32 1 0.000001978 0.000003249 -0.000014669 33 1 0.000020481 0.000000962 -0.000009655 34 1 -0.000006345 -0.000009502 -0.000010763 35 1 0.000025409 0.000016720 -0.000001984 36 1 0.000008009 0.000022764 -0.000011688 37 1 0.000002634 -0.000025612 -0.000019447 38 1 -0.000007564 -0.000007670 -0.000003262 39 1 0.000001359 0.000002426 -0.000004716 40 1 -0.000002424 -0.000013745 -0.000003586 41 1 0.000006574 0.000014784 -0.000006596 42 1 0.000007275 -0.000005376 0.000000179 43 1 0.000031861 -0.000017966 0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250817 RMS 0.000061760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000163943 RMS 0.000027836 Search for a local minimum. Step number 11 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -7.18D-07 DEPred=-7.29D-07 R= 9.86D-01 Trust test= 9.86D-01 RLast= 8.90D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00178 0.00538 0.01068 0.01101 0.01162 Eigenvalues --- 0.01446 0.01517 0.01692 0.01710 0.01773 Eigenvalues --- 0.01803 0.01852 0.01961 0.02051 0.02113 Eigenvalues --- 0.02117 0.02139 0.02171 0.02178 0.02207 Eigenvalues --- 0.02209 0.02230 0.02235 0.02240 0.02310 Eigenvalues --- 0.02389 0.02398 0.02483 0.02510 0.02537 Eigenvalues --- 0.02563 0.02640 0.02901 0.02982 0.03434 Eigenvalues --- 0.04660 0.04872 0.05535 0.05792 0.06546 Eigenvalues --- 0.08503 0.09130 0.09267 0.11049 0.12945 Eigenvalues --- 0.13203 0.15777 0.15883 0.15977 0.15996 Eigenvalues --- 0.16000 0.16000 0.16006 0.16049 0.16189 Eigenvalues --- 0.16636 0.17713 0.17820 0.20319 0.20980 Eigenvalues --- 0.22024 0.22894 0.23042 0.23213 0.23362 Eigenvalues --- 0.23893 0.24159 0.24226 0.24634 0.24765 Eigenvalues --- 0.24990 0.25000 0.25451 0.25936 0.26794 Eigenvalues --- 0.29614 0.30367 0.30589 0.31278 0.32553 Eigenvalues --- 0.33231 0.33364 0.34510 0.34766 0.34990 Eigenvalues --- 0.35212 0.35252 0.35380 0.35436 0.35473 Eigenvalues --- 0.35476 0.35499 0.35683 0.35801 0.35877 Eigenvalues --- 0.35962 0.36064 0.36243 0.40351 0.42118 Eigenvalues --- 0.42594 0.42761 0.43703 0.46005 0.46390 Eigenvalues --- 0.47078 0.47817 0.48281 0.49053 0.49516 Eigenvalues --- 0.50252 0.51498 0.51783 0.52482 0.54043 Eigenvalues --- 0.54926 0.55522 0.56961 0.58632 0.60793 Eigenvalues --- 0.63612 0.64971 1.48309 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.11649341D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19797 0.15116 -0.18098 -0.33018 0.07372 RFO-DIIS coefs: 0.04347 0.00475 0.06115 0.00418 -0.02523 Iteration 1 RMS(Cart)= 0.00122974 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29574 -0.00002 0.00016 -0.00015 0.00001 3.29575 R2 3.24122 -0.00001 -0.00008 0.00003 -0.00005 3.24118 R3 2.53982 0.00016 -0.00004 0.00019 0.00016 2.53998 R4 2.55860 -0.00013 0.00007 -0.00016 -0.00009 2.55851 R5 1.85488 -0.00007 -0.00025 0.00007 -0.00018 1.85471 R6 2.60698 -0.00001 0.00016 -0.00014 0.00003 2.60701 R7 2.55785 0.00004 0.00017 -0.00005 0.00012 2.55798 R8 2.49590 0.00013 0.00005 0.00014 0.00019 2.49609 R9 2.56068 -0.00004 -0.00003 0.00001 -0.00002 2.56066 R10 2.49277 -0.00000 -0.00007 0.00003 -0.00004 2.49273 R11 2.53222 -0.00011 -0.00004 -0.00012 -0.00016 2.53205 R12 2.74695 -0.00003 -0.00002 -0.00002 -0.00004 2.74691 R13 2.45472 0.00003 0.00004 -0.00001 0.00002 2.45474 R14 2.60335 -0.00003 0.00009 -0.00008 0.00001 2.60336 R15 2.18736 -0.00015 0.00053 -0.00045 0.00008 2.18744 R16 2.04195 0.00001 -0.00004 0.00005 0.00001 2.04197 R17 2.04068 0.00001 -0.00004 0.00004 0.00001 2.04069 R18 2.86554 -0.00010 0.00003 -0.00018 -0.00015 2.86539 R19 2.05087 -0.00000 -0.00003 -0.00000 -0.00003 2.05085 R20 2.06500 0.00003 -0.00013 0.00015 0.00003 2.06503 R21 2.95718 0.00005 0.00005 0.00030 0.00035 2.95753 R22 2.77483 0.00000 -0.00004 -0.00002 -0.00006 2.77477 R23 2.79649 -0.00000 -0.00018 0.00006 -0.00012 2.79637 R24 2.77765 0.00003 -0.00007 0.00017 0.00010 2.77775 R25 2.98523 -0.00002 -0.00026 -0.00005 -0.00031 2.98492 R26 2.53988 -0.00004 0.00002 -0.00006 -0.00003 2.53985 R27 2.04342 0.00001 -0.00001 0.00004 0.00002 2.04345 R28 2.73543 -0.00002 0.00007 -0.00012 -0.00005 2.73539 R29 2.54637 0.00001 0.00006 -0.00003 0.00003 2.54640 R30 2.05705 -0.00001 -0.00003 0.00001 -0.00003 2.05702 R31 2.51718 0.00004 -0.00010 0.00008 -0.00001 2.51717 R32 2.79157 0.00000 0.00007 -0.00005 0.00002 2.79159 R33 2.04983 0.00002 -0.00004 0.00007 0.00003 2.04986 R34 2.57984 -0.00001 -0.00000 -0.00002 -0.00003 2.57981 R35 2.03998 0.00001 -0.00007 0.00007 0.00000 2.03998 R36 2.78658 -0.00000 0.00003 -0.00004 -0.00001 2.78657 R37 2.64443 -0.00002 0.00007 -0.00009 -0.00001 2.64442 R38 2.64306 -0.00008 0.00009 -0.00017 -0.00009 2.64297 R39 2.61400 0.00005 0.00001 0.00007 0.00008 2.61408 R40 2.04788 0.00001 -0.00010 0.00009 -0.00001 2.04787 R41 2.64270 -0.00003 0.00003 -0.00007 -0.00004 2.64266 R42 2.04797 -0.00001 -0.00005 0.00002 -0.00003 2.04794 R43 2.64069 -0.00001 0.00005 -0.00004 0.00000 2.64070 R44 2.70949 0.00000 -0.00009 0.00006 -0.00002 2.70947 R45 2.61580 0.00006 -0.00004 0.00012 0.00008 2.61588 R46 2.04824 -0.00001 -0.00005 0.00000 -0.00004 2.04820 R47 2.04565 0.00002 -0.00005 0.00007 0.00002 2.04567 A1 1.55342 -0.00001 0.00000 -0.00000 -0.00000 1.55342 A2 1.86940 0.00003 0.00018 -0.00005 0.00012 1.86953 A3 1.79684 -0.00005 -0.00012 0.00012 -0.00000 1.79684 A4 1.79605 -0.00001 -0.00006 0.00012 0.00006 1.79611 A5 1.90738 0.00006 0.00009 -0.00001 0.00008 1.90746 A6 2.09512 -0.00002 -0.00028 0.00019 -0.00009 2.09502 A7 2.28061 -0.00004 0.00020 -0.00019 0.00001 2.28062 A8 1.95509 0.00000 -0.00006 0.00006 0.00000 1.95509 A9 1.99810 0.00001 0.00009 -0.00017 -0.00008 1.99802 A10 2.15930 -0.00002 0.00002 -0.00003 -0.00001 2.15929 A11 2.12578 0.00001 -0.00010 0.00019 0.00009 2.12587 A12 1.92636 -0.00001 0.00001 -0.00006 -0.00005 1.92631 A13 2.21190 -0.00001 0.00019 -0.00013 0.00007 2.21197 A14 2.14492 0.00002 -0.00020 0.00019 -0.00002 2.14490 A15 1.93155 -0.00005 -0.00015 0.00010 -0.00005 1.93150 A16 1.88894 0.00002 0.00021 -0.00011 0.00010 1.88905 A17 1.90198 -0.00000 -0.00001 -0.00012 -0.00013 1.90185 A18 1.96058 0.00001 0.00021 -0.00015 0.00006 1.96064 A19 1.87427 0.00003 -0.00024 0.00029 0.00005 1.87432 A20 1.90579 -0.00001 -0.00003 -0.00002 -0.00005 1.90574 A21 1.97073 -0.00000 -0.00010 0.00007 -0.00003 1.97070 A22 2.00703 -0.00001 -0.00017 0.00000 -0.00016 2.00687 A23 2.00573 0.00001 0.00016 -0.00015 0.00000 2.00573 A24 2.12720 0.00001 -0.00005 0.00025 0.00019 2.12739 A25 2.10723 0.00000 0.00030 -0.00017 0.00014 2.10737 A26 2.03394 0.00002 -0.00003 -0.00016 -0.00019 2.03375 A27 2.15164 -0.00002 -0.00052 0.00021 -0.00032 2.15133 A28 1.94497 -0.00001 0.00003 -0.00001 0.00002 1.94499 A29 2.08032 0.00002 0.00027 0.00006 0.00033 2.08064 A30 2.10287 -0.00000 0.00022 -0.00006 0.00016 2.10303 A31 2.10091 0.00000 0.00020 -0.00009 0.00011 2.10102 A32 2.08222 0.00001 -0.00010 0.00010 -0.00000 2.08222 A33 2.09996 -0.00001 -0.00009 -0.00001 -0.00010 2.09986 A34 2.10857 -0.00005 -0.00001 -0.00013 -0.00014 2.10843 A35 2.07253 0.00002 0.00020 -0.00002 0.00018 2.07271 A36 2.08578 0.00003 -0.00023 0.00018 -0.00005 2.08573 A37 2.03023 -0.00001 -0.00013 0.00008 -0.00005 2.03018 A38 2.06300 0.00003 0.00005 0.00010 0.00015 2.06316 A39 2.17412 -0.00002 0.00007 -0.00017 -0.00010 2.17402 A40 2.13491 -0.00001 0.00009 -0.00006 0.00003 2.13494 A41 2.05505 0.00001 -0.00026 0.00021 -0.00006 2.05499 A42 2.11621 -0.00000 0.00018 -0.00015 0.00003 2.11624 A43 2.10354 -0.00001 0.00007 -0.00002 0.00005 2.10359 A44 2.18890 0.00001 0.00008 -0.00004 0.00004 2.18894 A45 2.02743 -0.00002 -0.00019 0.00002 -0.00017 2.02726 A46 2.14769 -0.00000 0.00002 0.00009 0.00012 2.14780 A47 1.93139 -0.00001 -0.00004 -0.00013 -0.00017 1.93121 A48 1.93984 0.00001 0.00004 -0.00002 0.00002 1.93986 A49 1.98894 -0.00000 -0.00001 -0.00000 -0.00002 1.98893 A50 2.19507 0.00002 -0.00004 0.00006 0.00001 2.19508 A51 2.09890 -0.00002 0.00005 -0.00005 0.00000 2.09891 A52 1.93396 0.00002 0.00002 0.00001 0.00003 1.93400 A53 2.10078 -0.00004 -0.00001 -0.00012 -0.00013 2.10065 A54 2.24843 0.00002 -0.00001 0.00011 0.00010 2.24853 A55 1.99331 -0.00001 0.00004 -0.00005 -0.00002 1.99329 A56 2.07752 -0.00000 0.00002 -0.00002 0.00000 2.07753 A57 2.21235 0.00001 -0.00006 0.00007 0.00002 2.21237 A58 2.12046 0.00001 -0.00005 0.00007 0.00002 2.12048 A59 2.08851 -0.00000 0.00002 -0.00001 0.00000 2.08852 A60 2.07421 -0.00001 0.00004 -0.00005 -0.00002 2.07419 A61 2.10882 0.00001 -0.00002 0.00003 0.00001 2.10883 A62 2.10130 -0.00000 0.00009 -0.00007 0.00002 2.10133 A63 2.07306 -0.00000 -0.00007 0.00003 -0.00003 2.07303 A64 2.09049 0.00000 -0.00010 0.00008 -0.00002 2.09047 A65 2.09909 -0.00000 -0.00006 0.00003 -0.00003 2.09906 A66 2.09361 -0.00000 0.00015 -0.00011 0.00005 2.09366 A67 2.09358 -0.00001 0.00019 -0.00016 0.00003 2.09362 A68 2.09395 0.00002 -0.00010 0.00010 0.00000 2.09395 A69 2.09565 -0.00000 -0.00009 0.00006 -0.00003 2.09562 A70 2.09059 -0.00001 -0.00014 0.00008 -0.00006 2.09053 A71 2.09317 0.00000 0.00015 -0.00010 0.00006 2.09322 A72 2.09943 0.00000 -0.00001 0.00001 0.00000 2.09944 A73 2.10868 0.00002 0.00004 0.00002 0.00006 2.10874 A74 2.07601 -0.00000 0.00006 -0.00004 0.00002 2.07603 A75 2.09850 -0.00002 -0.00010 0.00002 -0.00008 2.09842 A76 3.14152 -0.00001 0.00041 -0.00028 0.00014 3.14166 A77 3.14230 -0.00003 -0.00013 -0.00027 -0.00041 3.14189 D1 0.00950 0.00001 0.00046 -0.00029 0.00017 0.00967 D2 3.12572 0.00001 0.00033 -0.00007 0.00026 3.12598 D3 -0.00830 -0.00001 -0.00044 0.00027 -0.00017 -0.00847 D4 3.13789 -0.00000 -0.00012 0.00022 0.00009 3.13798 D5 -0.81558 0.00002 0.00115 -0.00012 0.00104 -0.81454 D6 1.73377 0.00003 0.00067 0.00044 0.00111 1.73489 D7 2.95570 0.00001 0.00054 0.00029 0.00083 2.95653 D8 -0.00854 0.00003 0.00007 0.00041 0.00048 -0.00806 D9 3.13392 -0.00000 -0.00008 -0.00002 -0.00010 3.13382 D10 0.00768 -0.00001 0.00002 -0.00008 -0.00006 0.00762 D11 -3.13036 -0.00001 -0.00033 0.00005 -0.00028 -3.13065 D12 -0.00060 0.00002 0.00013 0.00046 0.00060 0.00000 D13 3.12891 -0.00000 0.00016 -0.00031 -0.00015 3.12875 D14 0.00577 -0.00003 -0.00013 -0.00055 -0.00068 0.00510 D15 -3.13666 -0.00000 0.00002 -0.00013 -0.00011 -3.13678 D16 -0.00473 -0.00001 -0.00010 -0.00024 -0.00035 -0.00507 D17 3.13348 -0.00001 0.00024 -0.00037 -0.00014 3.13335 D18 -3.13252 0.00002 -0.00012 0.00064 0.00051 -3.13201 D19 0.00569 0.00002 0.00021 0.00051 0.00072 0.00641 D20 -0.87017 -0.00000 -0.00150 0.00018 -0.00131 -0.87148 D21 -3.02553 0.00001 -0.00180 0.00038 -0.00143 -3.02695 D22 1.18705 0.00001 -0.00188 0.00053 -0.00136 1.18569 D23 2.25638 -0.00003 -0.00147 -0.00078 -0.00225 2.25413 D24 0.10102 -0.00002 -0.00178 -0.00058 -0.00236 0.09866 D25 -1.96959 -0.00001 -0.00186 -0.00044 -0.00229 -1.97188 D26 -0.00790 -0.00001 -0.00035 0.00022 -0.00013 -0.00802 D27 -3.12565 -0.00001 -0.00022 0.00001 -0.00021 -3.12587 D28 0.00127 -0.00000 -0.00000 -0.00001 -0.00001 0.00126 D29 -3.13994 0.00000 0.00010 -0.00009 0.00001 -3.13993 D30 1.14842 -0.00001 -0.00042 0.00033 -0.00010 1.14832 D31 -1.35489 -0.00001 0.00014 -0.00018 -0.00004 -1.35493 D32 -2.66362 0.00001 0.00015 -0.00009 0.00006 -2.66356 D33 -3.02131 -0.00001 -0.00011 0.00015 0.00004 -3.02127 D34 0.75857 -0.00001 0.00045 -0.00035 0.00010 0.75867 D35 -0.55016 0.00000 0.00047 -0.00027 0.00020 -0.54996 D36 -0.92566 0.00000 -0.00019 0.00024 0.00005 -0.92561 D37 2.85421 -0.00000 0.00038 -0.00027 0.00011 2.85433 D38 1.54548 0.00002 0.00039 -0.00018 0.00021 1.54569 D39 -0.03855 -0.00001 -0.00015 -0.00036 -0.00050 -0.03905 D40 -2.56461 0.00001 0.00079 -0.00042 0.00037 -2.56424 D41 2.45264 -0.00001 -0.00070 0.00018 -0.00052 2.45212 D42 -0.07342 0.00001 0.00024 0.00012 0.00035 -0.07306 D43 0.09800 0.00002 0.00035 0.00017 0.00051 0.09851 D44 2.67061 0.00001 0.00022 0.00007 0.00030 2.67090 D45 -2.36068 0.00001 -0.00015 0.00051 0.00036 -2.36032 D46 0.21193 0.00000 -0.00027 0.00042 0.00015 0.21207 D47 -2.86237 0.00001 0.00139 -0.00009 0.00130 -2.86107 D48 0.29417 0.00001 0.00117 -0.00024 0.00093 0.29510 D49 -0.26597 -0.00001 0.00037 0.00005 0.00042 -0.26555 D50 2.89057 -0.00001 0.00015 -0.00010 0.00005 2.89062 D51 2.30902 0.00000 0.00130 0.00002 0.00131 2.31033 D52 -0.81762 -0.00000 0.00108 -0.00014 0.00094 -0.81668 D53 0.04811 -0.00000 -0.00161 -0.00012 -0.00173 0.04638 D54 3.05266 -0.00001 -0.00168 0.00015 -0.00153 3.05113 D55 -2.50516 0.00001 -0.00071 -0.00012 -0.00083 -2.50600 D56 0.49939 0.00000 -0.00078 0.00014 -0.00063 0.49875 D57 1.21134 -0.00001 -0.00167 -0.00013 -0.00180 1.20954 D58 -2.06730 -0.00002 -0.00173 0.00013 -0.00160 -2.06889 D59 -0.20900 -0.00001 -0.00032 -0.00024 -0.00056 -0.20957 D60 -2.56269 -0.00000 -0.00036 -0.00015 -0.00051 -2.56320 D61 2.31413 -0.00000 0.00063 -0.00026 0.00037 2.31450 D62 -0.03956 0.00001 0.00058 -0.00016 0.00042 -0.03914 D63 3.13442 -0.00000 -0.00016 -0.00010 -0.00025 3.13417 D64 -0.20264 0.00000 -0.00035 0.00006 -0.00030 -0.20293 D65 -0.02228 0.00000 0.00007 0.00006 0.00013 -0.02215 D66 2.92386 0.00000 -0.00013 0.00021 0.00008 2.92394 D67 -2.84412 -0.00000 0.00044 -0.00020 0.00024 -2.84388 D68 0.47889 0.00000 0.00053 -0.00028 0.00025 0.47915 D69 0.48889 0.00000 0.00065 -0.00033 0.00031 0.48921 D70 -2.47128 0.00001 0.00074 -0.00041 0.00033 -2.47095 D71 -0.26125 0.00001 -0.00113 0.00059 -0.00053 -0.26178 D72 2.68602 0.00001 -0.00123 0.00071 -0.00052 2.68550 D73 2.75678 -0.00000 0.00110 -0.00018 0.00092 2.75770 D74 -0.24292 -0.00000 0.00120 -0.00048 0.00072 -0.24219 D75 -0.09683 -0.00002 0.00016 -0.00019 -0.00004 -0.09686 D76 3.01792 -0.00002 0.00002 0.00004 0.00006 3.01798 D77 1.23941 0.00002 0.00033 0.00002 0.00035 1.23976 D78 -1.92903 0.00002 0.00019 0.00026 0.00045 -1.92858 D79 -2.69334 -0.00000 0.00034 -0.00011 0.00023 -2.69311 D80 0.42140 0.00000 0.00020 0.00012 0.00032 0.42173 D81 0.00590 0.00001 0.00035 -0.00021 0.00014 0.00604 D82 -3.13611 0.00001 0.00024 -0.00012 0.00012 -3.13599 D83 -3.14079 -0.00000 -0.00000 -0.00015 -0.00015 -3.14094 D84 0.00039 -0.00000 -0.00011 -0.00006 -0.00017 0.00022 D85 -3.12223 -0.00001 -0.00108 -0.00039 -0.00147 -3.12369 D86 0.01937 -0.00001 -0.00109 -0.00034 -0.00142 0.01795 D87 0.01980 -0.00001 -0.00097 -0.00048 -0.00145 0.01835 D88 -3.12178 -0.00001 -0.00097 -0.00043 -0.00141 -3.12319 D89 -3.14052 -0.00000 -0.00004 0.00001 -0.00003 -3.14055 D90 0.00244 -0.00000 -0.00011 -0.00001 -0.00012 0.00231 D91 0.00107 -0.00000 -0.00003 -0.00004 -0.00008 0.00099 D92 -3.13916 -0.00000 -0.00011 -0.00006 -0.00017 -3.13933 D93 3.14100 -0.00000 0.00003 -0.00002 0.00001 3.14101 D94 -0.00053 0.00000 0.00001 0.00001 0.00003 -0.00050 D95 -0.00059 0.00000 0.00003 0.00003 0.00005 -0.00054 D96 3.14107 0.00000 0.00001 0.00006 0.00007 3.14115 D97 -0.00077 0.00000 0.00002 0.00002 0.00004 -0.00073 D98 3.14156 0.00000 -0.00002 0.00002 0.00000 3.14157 D99 3.13948 0.00000 0.00009 0.00004 0.00013 3.13962 D100 -0.00137 0.00000 0.00005 0.00004 0.00009 -0.00128 D101 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 D102 -3.14110 0.00000 -0.00002 0.00000 -0.00002 -3.14112 D103 3.14083 0.00000 0.00004 0.00001 0.00005 3.14089 D104 -0.00024 0.00000 0.00002 0.00001 0.00002 -0.00022 D105 0.00050 -0.00000 -0.00001 -0.00003 -0.00004 0.00046 D106 -3.14146 -0.00000 0.00000 -0.00002 -0.00002 -3.14148 D107 3.14157 -0.00000 0.00001 -0.00002 -0.00001 3.14157 D108 -0.00038 -0.00000 0.00003 -0.00001 0.00002 -0.00037 D109 -0.00019 0.00000 -0.00000 0.00001 0.00000 -0.00018 D110 3.14134 -0.00000 0.00002 -0.00003 -0.00002 3.14132 D111 -3.14141 -0.00000 -0.00002 0.00000 -0.00002 -3.14143 D112 0.00011 -0.00000 -0.00000 -0.00004 -0.00004 0.00007 Item Value Threshold Converged? Maximum Force 0.000164 0.000002 NO RMS Force 0.000028 0.000001 NO Maximum Displacement 0.006939 0.000006 NO RMS Displacement 0.001230 0.000004 NO Predicted change in Energy=-4.363020D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.719008 5.281377 7.311184 2 9 0 -1.128952 7.891082 3.774907 3 9 0 3.831249 9.715277 3.939095 4 8 0 3.136481 5.679174 4.876502 5 1 0 3.375628 5.430315 3.957722 6 7 0 5.333622 7.393620 0.971815 7 7 0 4.501918 5.995762 2.523026 8 7 0 5.000386 7.109661 3.112013 9 7 0 2.014536 7.547929 8.470609 10 7 0 -0.440602 9.369763 15.441349 11 6 0 4.722233 6.216390 1.241311 12 6 0 5.486547 7.928814 2.169686 13 6 0 4.931886 7.261897 4.555998 14 6 0 3.526695 6.990076 5.056718 15 6 0 2.380281 8.046258 4.916652 16 6 0 1.041633 7.525362 4.561081 17 6 0 0.087165 8.356316 4.108395 18 6 0 0.282535 9.787213 4.206531 19 6 0 1.558986 10.218592 4.188296 20 6 0 2.590838 9.398199 4.379442 21 6 0 3.034402 7.618275 6.289217 22 6 0 2.283939 6.930664 7.359848 23 6 0 1.078250 5.485824 8.888965 24 6 0 1.328129 6.744587 9.354566 25 6 0 0.941055 7.292837 10.667579 26 6 0 0.261635 6.516022 11.612654 27 6 0 -0.095956 7.044828 12.839866 28 6 0 0.224341 8.371617 13.144273 29 6 0 0.903394 9.157594 12.209476 30 6 0 1.255857 8.618230 10.984307 31 6 0 -0.143723 8.923903 14.415201 32 1 0 4.431660 5.503912 0.482654 33 1 0 5.930897 8.886340 2.397391 34 1 0 0.834767 6.470912 4.682111 35 1 0 -0.575366 10.407508 4.459785 36 1 0 3.641072 8.422672 6.691157 37 1 0 0.563687 4.672815 9.378440 38 1 0 0.007002 5.485517 11.394481 39 1 0 -0.622005 6.435046 13.565056 40 1 0 1.151554 10.185847 12.445833 41 1 0 1.781792 9.220574 10.254632 42 1 0 5.273886 8.260354 4.808801 43 1 0 5.592656 6.527043 5.022375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.237050 0.000000 3 F 5.957518 5.287555 0.000000 4 O 2.845198 4.929500 4.201376 0.000000 5 H 3.743299 5.136151 4.309158 0.981468 0.000000 6 N 7.597013 7.061845 4.056102 4.797221 4.074794 7 N 5.584031 6.071749 4.036067 2.739251 1.909610 8 N 5.634101 6.214405 2.973244 2.938342 2.485008 9 N 2.562979 5.661174 5.341579 4.203405 5.167496 10 N 9.352989 11.779906 12.274768 11.748701 12.726216 11 C 6.836445 6.592425 4.507117 4.002227 3.132115 12 C 6.902049 6.807569 3.010361 4.232085 3.727673 13 C 4.672910 6.143267 2.758812 2.414790 2.476806 14 C 3.357083 4.912219 2.961174 1.379568 1.914019 15 C 3.716939 3.693559 2.417963 2.485264 2.958619 16 C 3.613499 2.337362 3.600632 2.810034 3.193869 17 C 4.730330 1.344098 3.986677 4.129819 4.404336 18 C 5.657287 2.402896 3.559504 5.046767 5.348991 19 C 5.844154 3.579554 2.340641 4.854733 5.126495 20 C 5.128687 4.058781 1.353906 3.791561 4.066675 21 C 2.869803 4.871314 3.248916 2.401311 3.215505 22 C 1.744036 5.042026 4.674375 2.908618 3.875215 23 C 1.715156 6.067174 7.068839 4.513708 5.440422 24 C 2.543458 6.203571 6.664678 4.945534 5.919924 25 C 3.989557 7.221617 7.713231 6.400030 7.376878 26 C 4.706477 8.078045 9.047701 7.371622 8.335089 27 C 6.080311 9.162789 10.088506 8.702232 9.672179 28 C 6.768200 9.478783 9.977500 9.169833 10.147640 29 C 6.299488 8.767921 8.791049 8.417755 9.385947 30 C 4.984067 7.628336 7.580974 7.034208 8.001821 31 C 8.197855 10.735607 11.232785 10.595980 11.573672 32 H 7.350974 6.888971 5.481156 4.584114 3.632728 33 H 7.408180 7.261512 2.733590 4.923481 4.572542 34 H 3.018096 2.587682 4.478491 2.441828 2.839641 35 H 6.298559 2.666067 4.490942 6.025662 6.374549 36 H 3.734501 5.616069 3.046447 3.327818 4.061568 37 H 2.445130 6.679959 8.104928 5.281996 6.153455 38 H 4.432375 8.070628 9.386080 7.232924 8.164318 39 H 6.776592 9.910804 11.101824 9.496764 10.454254 40 H 7.123234 9.254815 8.931226 9.030217 9.980463 41 H 4.917835 7.226812 6.658154 6.580348 7.520470 42 H 5.270046 6.496279 2.225846 3.351951 3.512385 43 H 4.668563 6.971140 3.800116 2.602490 2.692863 6 7 8 9 10 6 N 0.000000 7 N 2.247664 0.000000 8 N 2.184520 1.355045 0.000000 9 N 8.201954 6.630991 6.149953 0.000000 10 N 15.703955 14.237116 13.664733 7.611702 0.000000 11 C 1.353623 1.319094 2.091609 7.833733 15.435016 12 C 1.320876 2.197961 1.339905 7.204274 14.606316 13 C 3.609032 2.433300 1.453603 4.890493 12.320616 14 C 4.484893 2.891248 2.442937 3.775245 11.368506 15 C 4.970905 3.799385 3.316457 3.607314 10.976261 16 C 5.596548 4.297315 4.236075 4.028829 11.134589 17 C 6.187909 5.251252 5.165913 4.837061 11.390411 18 C 6.458030 5.917135 5.534020 5.118261 11.265804 19 C 5.707371 5.409830 4.760994 5.067364 11.460806 20 C 4.811768 4.321467 3.556642 4.526950 11.469797 21 C 5.797555 4.355496 3.770730 2.409055 9.945094 22 C 7.093790 5.402621 5.045316 1.298994 8.870344 23 C 9.188533 7.246152 7.168903 2.303026 7.766957 24 C 9.313202 7.569916 7.251773 1.377640 6.860677 25 C 10.644841 8.983090 8.578945 2.458477 5.386231 26 C 11.820435 10.043506 9.750337 3.742986 4.826581 27 C 13.055750 11.343641 10.982169 4.878288 3.505969 28 C 13.237445 11.694154 11.182547 5.072119 2.591333 29 C 12.207520 10.806196 10.185440 4.219572 3.506614 30 C 10.880157 9.434380 8.847049 2.835457 4.827836 31 C 14.596839 13.098848 12.550513 6.472215 1.157544 32 H 2.150304 2.099992 3.132955 8.592317 16.200194 33 H 2.148771 3.226949 2.129114 7.349368 14.524963 34 H 5.904014 4.281987 4.497286 4.111513 11.215664 35 H 7.494371 6.999525 6.616743 5.565204 11.031311 36 H 6.052648 4.899415 4.047469 2.564614 9.701696 37 H 10.041235 8.016019 8.055471 3.345953 7.734907 38 H 11.859414 9.958280 9.806681 4.102775 5.627154 39 H 13.963455 12.180886 11.888334 5.843222 3.487973 40 H 12.527542 11.280242 10.554460 4.848274 3.489136 41 H 10.105639 8.807737 8.113711 2.456552 5.644761 42 H 3.934115 3.308940 2.068330 4.953761 12.121767 43 H 4.150312 2.778258 2.083197 5.073013 12.370783 11 12 13 14 15 11 C 0.000000 12 C 2.092475 0.000000 13 C 3.481981 2.539077 0.000000 14 C 4.072497 3.613475 1.516301 0.000000 15 C 4.726657 4.148314 2.693693 1.565057 0.000000 16 C 5.126510 5.063478 3.899167 2.589926 1.479778 17 C 5.855195 5.752797 4.986925 3.820509 2.451080 18 C 6.422946 5.889324 5.302435 4.367078 2.817044 19 C 5.891390 4.974294 4.500411 3.879349 2.433939 20 C 4.951224 3.927753 3.174187 2.670877 1.469922 21 C 5.504127 4.804163 2.594512 1.468346 1.579551 22 C 6.625100 6.179869 3.870776 2.617705 2.687571 23 C 8.502879 8.399404 6.064614 4.789966 4.902079 24 C 8.810440 8.385543 6.023365 4.833783 4.743043 25 C 10.213255 9.658165 7.299254 6.185383 5.975967 26 C 11.293869 10.884178 8.494937 7.339322 7.187958 27 C 12.586808 12.074706 9.692718 8.585103 8.361336 28 C 12.905679 12.179016 9.856516 8.844362 8.511620 29 C 11.980603 11.104619 8.854272 7.920971 7.523400 30 C 10.616523 9.801611 7.528345 6.553160 6.197412 31 C 14.302431 13.514540 11.212847 10.236839 9.867284 32 H 1.080563 3.136720 4.464624 4.893843 5.507451 33 H 3.150559 1.079885 2.880351 4.055616 4.433880 34 H 5.197719 5.484234 4.174679 2.767008 2.219311 35 H 7.482553 6.937959 6.343024 5.372343 3.810522 36 H 5.978078 4.908501 2.751818 2.176421 2.209106 37 H 9.267632 9.316771 7.002889 5.729433 5.881130 38 H 11.218487 11.004179 8.612482 7.403997 7.358812 39 H 13.434410 13.015383 10.615672 9.482172 9.295408 40 H 12.411594 11.379173 9.224418 8.393645 7.923142 41 H 9.945415 8.986668 6.799554 5.919301 5.498294 42 H 4.148385 2.668347 1.085261 2.174339 2.903519 43 H 3.892375 3.180260 1.092764 2.117492 3.555073 16 17 18 19 20 16 C 0.000000 17 C 1.344030 0.000000 18 C 2.412034 1.447504 0.000000 19 C 2.767691 2.375018 1.347497 0.000000 20 C 2.437324 2.725319 2.347231 1.332028 0.000000 21 C 2.639359 3.739906 4.076107 3.654090 2.648041 22 C 3.119309 4.174955 4.702011 4.625448 3.881461 23 C 4.784521 5.663552 6.407832 6.687786 6.158766 24 C 4.865099 5.626719 6.070676 6.229956 5.778231 25 C 6.111751 6.699479 6.957062 7.136035 6.833374 26 C 7.166021 7.728586 8.096407 8.397217 8.127207 27 C 8.370383 8.831315 9.066334 9.362760 9.183464 28 C 8.663446 9.036932 9.049339 9.241327 9.136544 29 C 7.821844 8.181430 8.051647 8.117564 8.013414 30 C 6.519056 6.979442 6.946376 6.988477 6.783419 31 C 10.023207 10.325005 10.253973 10.448207 10.412456 32 H 5.675571 6.336942 7.030588 6.649228 5.808532 33 H 5.517130 6.112091 5.999046 4.908752 3.917464 34 H 1.081345 2.107797 3.395437 3.848825 3.427011 35 H 3.306314 2.183990 1.088530 2.159828 3.324155 36 H 3.478430 4.393781 4.394896 3.718161 2.720050 37 H 5.618933 6.447374 7.279063 7.660539 7.171372 38 H 7.206024 7.831664 8.381357 8.760123 8.437776 39 H 9.221065 9.675879 9.981844 10.343866 10.172421 40 H 8.322234 8.601918 8.294589 8.267647 8.231561 41 H 5.986493 6.433890 6.256867 6.151920 5.933293 42 H 4.302738 5.234678 5.254295 4.245021 2.945809 43 H 4.682012 5.872991 6.284242 5.531158 4.203309 21 22 23 24 25 21 C 0.000000 22 C 1.477245 0.000000 23 C 3.890060 2.424757 0.000000 24 C 3.615393 2.219707 1.365177 0.000000 25 C 4.863956 3.588258 2.539209 1.474587 0.000000 26 C 6.102638 4.727368 3.024343 2.507711 1.399364 27 C 7.282788 5.975579 4.406685 3.776967 2.419862 28 C 7.446863 6.306970 5.211967 4.269362 2.794899 29 C 6.477667 5.512170 4.953610 3.762115 2.419955 30 C 5.119278 4.128140 3.772793 2.484314 1.398601 31 C 8.822515 7.722989 6.622151 5.703139 4.228687 32 H 6.335537 7.344665 9.050511 9.480612 10.914085 33 H 5.014377 6.461497 8.789324 8.612483 9.789473 34 H 2.955948 3.079244 4.327505 4.706393 6.042573 35 H 4.914984 5.354851 6.824592 6.403058 7.108967 36 H 1.084739 2.124864 4.474761 3.906331 4.937464 37 H 4.931883 3.483083 1.079512 2.208434 2.944283 38 H 6.306943 4.852954 2.724919 2.737131 2.160381 39 H 8.228437 6.869844 5.065344 4.650490 3.402107 40 H 6.931196 6.143759 5.894650 4.629188 3.402354 41 H 4.456559 3.724999 4.038362 2.673282 2.143253 42 H 2.760287 4.149180 6.476814 6.207297 7.350836 43 H 3.056196 4.071154 6.034444 6.082877 7.354737 26 27 28 29 30 26 C 0.000000 27 C 1.383314 0.000000 28 C 2.406341 1.398436 0.000000 29 C 2.783155 2.420717 1.397397 0.000000 30 C 2.408854 2.783180 2.406303 1.384263 0.000000 31 C 3.717052 2.452527 1.433789 2.452813 3.717969 32 H 11.928553 13.250450 13.647045 12.779530 11.404797 33 H 11.076101 12.196697 12.178883 11.028435 9.780747 34 H 6.954347 8.230710 8.694451 7.992759 6.671279 35 H 8.185828 9.042301 8.955708 7.987911 7.008871 36 H 6.267140 7.326012 7.302010 6.203775 4.915142 37 H 2.912106 4.247711 5.289403 5.314453 4.315577 38 H 1.083687 2.128659 3.382097 3.866766 3.397318 39 H 2.144586 1.083726 2.154917 3.402456 3.866901 40 H 3.867010 3.402580 2.153828 1.083861 2.145778 41 H 3.386695 3.865649 3.390635 2.144053 1.082521 42 H 8.628892 9.737080 9.746300 8.641541 7.376280 43 H 8.476537 9.682023 9.908909 8.975711 7.663257 31 32 33 34 35 31 C 0.000000 32 H 15.058098 0.000000 33 H 13.465890 4.165902 0.000000 34 H 10.085021 5.613213 6.084799 0.000000 35 H 10.074607 8.058110 6.992774 4.187445 0.000000 36 H 8.616076 6.905773 4.888222 3.964969 5.166908 37 H 6.628812 9.735858 9.761956 5.036084 7.640504 38 H 4.579298 11.774799 11.296272 6.834626 8.523799 39 H 2.673184 14.055453 13.178244 9.001676 9.934213 40 H 2.673697 13.258856 11.202769 8.612577 8.173637 41 H 4.594122 10.785496 8.891739 6.285737 6.367516 42 H 11.048697 5.198352 2.576513 4.787895 6.240660 43 H 11.263932 4.796225 3.545593 4.770370 7.308831 36 37 38 39 40 36 H 0.000000 37 H 5.545558 0.000000 38 H 6.629826 2.243837 0.000000 39 H 8.329163 4.694579 2.451254 0.000000 40 H 6.513277 6.336246 4.950600 4.297288 0.000000 41 H 4.097795 4.788904 4.289496 4.949375 2.475947 42 H 2.497137 7.479172 8.877554 10.712856 8.889623 43 H 3.191696 6.906808 8.537449 10.564462 9.392442 41 42 43 41 H 0.000000 42 H 6.540170 0.000000 43 H 7.011013 1.775273 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3199288 0.0637531 0.0616022 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.1751750400 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-980.chk" B after Tr= 0.001101 -0.000576 0.000362 Rot= 1.000000 0.000011 0.000000 -0.000034 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1680 174. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 3323 3217. Error on total polarization charges = 0.00951 SCF Done: E(RCAM-B3LYP) = -1754.11767084 A.U. after 8 cycles NFock= 8 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 0.000000590 0.000016913 -0.000006581 2 9 -0.000089944 -0.000044296 -0.000015701 3 9 -0.000083540 -0.000009080 0.000024253 4 8 -0.000019314 0.000054711 -0.000011917 5 1 0.000015467 -0.000029075 -0.000001992 6 7 0.000015503 -0.000012448 -0.000094602 7 7 0.000009304 -0.000028760 0.000071628 8 7 0.000045167 -0.000062471 -0.000088450 9 7 -0.000018127 -0.000006798 0.000022898 10 7 0.000060986 -0.000109571 -0.000227755 11 6 -0.000009459 0.000079616 0.000046395 12 6 -0.000044995 -0.000005904 0.000109691 13 6 -0.000097295 0.000017107 0.000019525 14 6 0.000104095 -0.000056671 -0.000037175 15 6 -0.000049959 0.000041493 0.000066262 16 6 -0.000029509 -0.000022871 -0.000017707 17 6 0.000145949 0.000091266 0.000039599 18 6 -0.000037847 -0.000060463 -0.000029613 19 6 -0.000029594 0.000054840 0.000021009 20 6 0.000132025 -0.000012696 -0.000036997 21 6 -0.000032723 -0.000006343 -0.000015747 22 6 0.000002849 -0.000044275 -0.000002791 23 6 0.000007858 0.000027415 0.000013054 24 6 0.000009510 0.000019333 -0.000015681 25 6 0.000006019 0.000028867 0.000008224 26 6 0.000004789 0.000017544 -0.000013937 27 6 0.000009795 0.000023044 -0.000004977 28 6 -0.000009962 -0.000023510 0.000000126 29 6 -0.000012224 0.000001251 0.000027052 30 6 -0.000001873 -0.000061661 -0.000023839 31 6 -0.000058946 0.000128668 0.000236441 32 1 0.000005216 0.000005322 -0.000006921 33 1 0.000014187 -0.000001415 -0.000022143 34 1 -0.000003982 -0.000002476 -0.000005051 35 1 0.000012370 0.000015497 -0.000004522 36 1 0.000005206 0.000014065 -0.000003705 37 1 0.000002230 -0.000018563 -0.000010199 38 1 -0.000006911 -0.000010248 -0.000005569 39 1 -0.000003187 -0.000000413 0.000003339 40 1 -0.000000322 -0.000000906 0.000001471 41 1 0.000003707 0.000008025 -0.000004936 42 1 0.000006569 -0.000001809 -0.000004145 43 1 0.000020319 -0.000012250 0.000001686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236441 RMS 0.000050686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000259686 RMS 0.000024004 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= -4.47D-07 DEPred=-4.36D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 7.70D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00170 0.00511 0.01062 0.01081 0.01160 Eigenvalues --- 0.01446 0.01510 0.01648 0.01699 0.01769 Eigenvalues --- 0.01803 0.01852 0.01944 0.02058 0.02113 Eigenvalues --- 0.02118 0.02149 0.02171 0.02178 0.02207 Eigenvalues --- 0.02209 0.02230 0.02235 0.02240 0.02313 Eigenvalues --- 0.02396 0.02437 0.02498 0.02518 0.02533 Eigenvalues --- 0.02569 0.02667 0.02904 0.03300 0.03817 Eigenvalues --- 0.04673 0.04969 0.05503 0.05859 0.06595 Eigenvalues --- 0.08593 0.09023 0.09238 0.11034 0.12817 Eigenvalues --- 0.13111 0.15589 0.15847 0.15982 0.15996 Eigenvalues --- 0.16000 0.16000 0.16007 0.16067 0.16156 Eigenvalues --- 0.16570 0.17782 0.17929 0.20290 0.20982 Eigenvalues --- 0.22018 0.22797 0.23021 0.23205 0.23365 Eigenvalues --- 0.23967 0.24111 0.24187 0.24623 0.24779 Eigenvalues --- 0.24991 0.25002 0.25305 0.25942 0.26763 Eigenvalues --- 0.29385 0.30302 0.30633 0.31016 0.32452 Eigenvalues --- 0.33244 0.33665 0.34405 0.34744 0.34995 Eigenvalues --- 0.35205 0.35261 0.35371 0.35402 0.35453 Eigenvalues --- 0.35476 0.35503 0.35659 0.35802 0.35871 Eigenvalues --- 0.35956 0.36077 0.36373 0.40375 0.42124 Eigenvalues --- 0.42642 0.42804 0.44371 0.45991 0.46266 Eigenvalues --- 0.46491 0.47165 0.48098 0.48981 0.49411 Eigenvalues --- 0.49956 0.50505 0.51880 0.52276 0.53198 Eigenvalues --- 0.54712 0.55728 0.56339 0.58662 0.61538 Eigenvalues --- 0.64846 0.65324 1.53967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-6.16478124D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.54098 -0.07395 -0.25916 -0.28677 -0.07119 RFO-DIIS coefs: 0.12287 0.05061 0.01731 -0.01616 -0.02455 Iteration 1 RMS(Cart)= 0.00143374 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29575 -0.00003 0.00005 -0.00011 -0.00006 3.29569 R2 3.24118 0.00000 -0.00004 0.00002 -0.00002 3.24115 R3 2.53998 0.00010 0.00018 0.00006 0.00024 2.54022 R4 2.55851 -0.00009 -0.00011 -0.00005 -0.00016 2.55836 R5 1.85471 0.00001 -0.00020 0.00011 -0.00009 1.85461 R6 2.60701 -0.00002 0.00003 -0.00007 -0.00005 2.60696 R7 2.55798 -0.00001 0.00014 -0.00007 0.00006 2.55804 R8 2.49609 0.00003 0.00026 -0.00009 0.00017 2.49626 R9 2.56066 -0.00005 -0.00001 -0.00007 -0.00008 2.56058 R10 2.49273 0.00002 -0.00004 0.00004 -0.00000 2.49272 R11 2.53205 -0.00003 -0.00022 0.00007 -0.00015 2.53191 R12 2.74691 -0.00001 -0.00010 0.00006 -0.00004 2.74687 R13 2.45474 0.00001 0.00004 -0.00002 0.00002 2.45477 R14 2.60336 -0.00003 -0.00005 0.00002 -0.00003 2.60334 R15 2.18744 -0.00026 0.00003 -0.00011 -0.00008 2.18736 R16 2.04197 0.00000 0.00004 -0.00003 0.00001 2.04198 R17 2.04069 -0.00000 0.00002 -0.00002 0.00000 2.04069 R18 2.86539 -0.00005 -0.00022 0.00001 -0.00021 2.86518 R19 2.05085 -0.00000 -0.00003 0.00001 -0.00002 2.05082 R20 2.06503 0.00002 0.00007 -0.00001 0.00005 2.06508 R21 2.95753 0.00005 0.00044 0.00010 0.00054 2.95807 R22 2.77477 0.00001 -0.00002 -0.00004 -0.00006 2.77471 R23 2.79637 0.00001 -0.00017 0.00003 -0.00014 2.79623 R24 2.77775 0.00002 0.00008 -0.00005 0.00003 2.77778 R25 2.98492 -0.00001 -0.00023 -0.00003 -0.00026 2.98466 R26 2.53985 -0.00002 -0.00006 0.00003 -0.00003 2.53982 R27 2.04345 0.00000 0.00003 -0.00001 0.00002 2.04347 R28 2.73539 -0.00004 -0.00009 -0.00010 -0.00018 2.73520 R29 2.54640 0.00001 0.00007 0.00005 0.00012 2.54652 R30 2.05702 -0.00000 -0.00003 0.00002 -0.00001 2.05701 R31 2.51717 0.00005 0.00002 0.00010 0.00012 2.51729 R32 2.79159 -0.00000 0.00006 -0.00005 0.00001 2.79160 R33 2.04986 0.00001 0.00005 -0.00001 0.00004 2.04990 R34 2.57981 0.00000 -0.00002 -0.00000 -0.00002 2.57979 R35 2.03998 0.00001 -0.00000 0.00002 0.00002 2.04000 R36 2.78657 -0.00000 -0.00000 -0.00001 -0.00001 2.78656 R37 2.64442 -0.00001 -0.00003 0.00000 -0.00003 2.64439 R38 2.64297 -0.00004 -0.00016 0.00005 -0.00011 2.64286 R39 2.61408 0.00001 0.00014 -0.00009 0.00006 2.61414 R40 2.04787 0.00001 -0.00001 0.00003 0.00002 2.04789 R41 2.64266 -0.00002 -0.00009 0.00004 -0.00004 2.64262 R42 2.04794 0.00000 -0.00003 0.00003 -0.00001 2.04794 R43 2.64070 -0.00001 -0.00001 -0.00000 -0.00001 2.64069 R44 2.70947 0.00001 -0.00003 0.00004 0.00001 2.70948 R45 2.61588 0.00003 0.00014 -0.00006 0.00008 2.61596 R46 2.04820 -0.00000 -0.00006 0.00003 -0.00003 2.04817 R47 2.04567 0.00001 0.00004 -0.00001 0.00003 2.04570 A1 1.55342 -0.00001 -0.00009 0.00009 -0.00000 1.55341 A2 1.86953 0.00004 0.00023 0.00001 0.00024 1.86976 A3 1.79684 -0.00005 0.00008 -0.00021 -0.00013 1.79671 A4 1.79611 -0.00005 0.00018 -0.00029 -0.00011 1.79600 A5 1.90746 0.00004 0.00004 0.00012 0.00016 1.90761 A6 2.09502 -0.00002 -0.00006 -0.00005 -0.00011 2.09491 A7 2.28062 -0.00002 0.00001 -0.00007 -0.00006 2.28055 A8 1.95509 0.00000 0.00001 -0.00000 0.00001 1.95510 A9 1.99802 0.00005 -0.00022 0.00033 0.00011 1.99813 A10 2.15929 -0.00004 0.00004 -0.00018 -0.00013 2.15916 A11 2.12587 -0.00002 0.00018 -0.00016 0.00002 2.12589 A12 1.92631 0.00001 -0.00008 0.00005 -0.00002 1.92629 A13 2.21197 -0.00003 0.00010 -0.00018 -0.00008 2.21189 A14 2.14490 0.00002 -0.00003 0.00013 0.00010 2.14501 A15 1.93150 -0.00001 -0.00015 0.00006 -0.00009 1.93141 A16 1.88905 0.00000 0.00019 -0.00013 0.00005 1.88910 A17 1.90185 -0.00001 -0.00020 0.00010 -0.00011 1.90174 A18 1.96064 0.00001 0.00004 0.00004 0.00008 1.96073 A19 1.87432 0.00001 0.00013 -0.00003 0.00010 1.87441 A20 1.90574 -0.00000 -0.00001 -0.00003 -0.00004 1.90570 A21 1.97070 -0.00001 -0.00011 0.00013 0.00002 1.97072 A22 2.00687 -0.00000 -0.00027 0.00007 -0.00020 2.00667 A23 2.00573 0.00000 0.00028 -0.00024 0.00004 2.00577 A24 2.12739 0.00002 0.00019 -0.00005 0.00014 2.12754 A25 2.10737 0.00001 0.00011 0.00002 0.00013 2.10749 A26 2.03375 -0.00000 -0.00024 -0.00004 -0.00028 2.03347 A27 2.15133 0.00000 -0.00034 0.00007 -0.00027 2.15106 A28 1.94499 -0.00000 0.00004 0.00005 0.00009 1.94508 A29 2.08064 0.00001 0.00035 -0.00004 0.00031 2.08096 A30 2.10303 -0.00000 0.00019 -0.00005 0.00014 2.10317 A31 2.10102 -0.00001 0.00005 -0.00003 0.00001 2.10103 A32 2.08222 0.00001 0.00005 0.00001 0.00006 2.08228 A33 2.09986 0.00000 -0.00009 0.00002 -0.00007 2.09978 A34 2.10843 -0.00003 -0.00020 -0.00001 -0.00021 2.10822 A35 2.07271 -0.00000 0.00019 -0.00009 0.00010 2.07281 A36 2.08573 0.00003 -0.00004 0.00013 0.00009 2.08582 A37 2.03018 -0.00000 0.00005 0.00006 0.00011 2.03030 A38 2.06316 0.00002 0.00014 -0.00003 0.00011 2.06327 A39 2.17402 -0.00002 -0.00016 -0.00007 -0.00022 2.17379 A40 2.13494 -0.00001 -0.00019 0.00000 -0.00018 2.13476 A41 2.05499 0.00002 -0.00005 -0.00002 -0.00007 2.05492 A42 2.11624 -0.00001 -0.00005 -0.00002 -0.00007 2.11617 A43 2.10359 -0.00001 0.00016 0.00002 0.00018 2.10377 A44 2.18894 -0.00001 0.00019 -0.00012 0.00007 2.18900 A45 2.02726 -0.00000 -0.00013 -0.00006 -0.00018 2.02707 A46 2.14780 -0.00001 0.00011 -0.00003 0.00008 2.14788 A47 1.93121 -0.00000 -0.00031 0.00009 -0.00022 1.93099 A48 1.93986 0.00000 -0.00005 0.00008 0.00003 1.93989 A49 1.98893 0.00001 0.00003 -0.00003 -0.00000 1.98892 A50 2.19508 0.00001 0.00011 -0.00009 0.00003 2.19511 A51 2.09891 -0.00002 -0.00014 0.00012 -0.00002 2.09888 A52 1.93400 0.00001 0.00013 -0.00011 0.00002 1.93402 A53 2.10065 -0.00002 -0.00022 0.00004 -0.00018 2.10047 A54 2.24853 0.00002 0.00008 0.00007 0.00015 2.24868 A55 1.99329 -0.00001 -0.00008 0.00006 -0.00003 1.99326 A56 2.07753 -0.00000 -0.00002 0.00002 0.00000 2.07753 A57 2.21237 0.00001 0.00011 -0.00008 0.00003 2.21239 A58 2.12048 0.00000 0.00009 -0.00008 0.00001 2.12049 A59 2.08852 0.00000 -0.00003 0.00004 0.00001 2.08853 A60 2.07419 -0.00001 -0.00007 0.00005 -0.00002 2.07417 A61 2.10883 0.00000 0.00004 -0.00003 0.00001 2.10884 A62 2.10133 -0.00000 -0.00000 0.00001 0.00001 2.10134 A63 2.07303 -0.00000 -0.00004 0.00002 -0.00002 2.07300 A64 2.09047 0.00001 -0.00001 0.00001 0.00001 2.09048 A65 2.09906 -0.00000 0.00000 -0.00003 -0.00003 2.09904 A66 2.09366 -0.00001 0.00001 0.00001 0.00002 2.09367 A67 2.09362 -0.00001 -0.00001 0.00000 -0.00001 2.09360 A68 2.09395 0.00002 0.00002 0.00001 0.00004 2.09399 A69 2.09562 -0.00000 -0.00001 -0.00001 -0.00002 2.09560 A70 2.09053 0.00000 -0.00004 0.00001 -0.00003 2.09050 A71 2.09322 -0.00000 0.00002 0.00001 0.00003 2.09325 A72 2.09944 -0.00000 0.00002 -0.00002 -0.00000 2.09943 A73 2.10874 0.00000 0.00008 -0.00004 0.00004 2.10878 A74 2.07603 0.00000 -0.00002 0.00006 0.00004 2.07606 A75 2.09842 -0.00001 -0.00006 -0.00002 -0.00008 2.09834 A76 3.14166 -0.00002 0.00015 -0.00022 -0.00007 3.14159 A77 3.14189 -0.00000 -0.00001 -0.00000 -0.00002 3.14187 D1 0.00967 -0.00000 0.00003 0.00003 0.00006 0.00973 D2 3.12598 -0.00000 0.00036 -0.00024 0.00013 3.12611 D3 -0.00847 0.00000 -0.00005 -0.00000 -0.00005 -0.00852 D4 3.13798 0.00000 0.00010 0.00011 0.00021 3.13819 D5 -0.81454 0.00001 0.00098 0.00020 0.00118 -0.81336 D6 1.73489 0.00003 0.00077 0.00040 0.00118 1.73607 D7 2.95653 0.00000 0.00056 0.00032 0.00087 2.95741 D8 -0.00806 -0.00001 0.00011 -0.00039 -0.00028 -0.00834 D9 3.13382 0.00000 0.00005 -0.00002 0.00004 3.13386 D10 0.00762 0.00001 -0.00002 0.00025 0.00023 0.00785 D11 -3.13065 0.00000 -0.00009 0.00016 0.00006 -3.13058 D12 0.00000 -0.00001 0.00012 -0.00017 -0.00005 -0.00005 D13 3.12875 -0.00002 -0.00048 -0.00055 -0.00103 3.12772 D14 0.00510 0.00002 -0.00014 0.00035 0.00021 0.00531 D15 -3.13678 -0.00000 -0.00009 -0.00001 -0.00010 -3.13687 D16 -0.00507 0.00000 -0.00006 -0.00006 -0.00012 -0.00519 D17 3.13335 0.00000 0.00001 0.00003 0.00004 3.13338 D18 -3.13201 0.00002 0.00063 0.00038 0.00100 -3.13101 D19 0.00641 0.00002 0.00069 0.00047 0.00116 0.00757 D20 -0.87148 0.00000 -0.00118 0.00037 -0.00081 -0.87229 D21 -3.02695 0.00000 -0.00127 0.00037 -0.00089 -3.02785 D22 1.18569 0.00001 -0.00124 0.00043 -0.00082 1.18488 D23 2.25413 -0.00001 -0.00193 -0.00011 -0.00203 2.25210 D24 0.09866 -0.00001 -0.00201 -0.00010 -0.00212 0.09654 D25 -1.97188 -0.00000 -0.00199 -0.00005 -0.00204 -1.97392 D26 -0.00802 0.00000 -0.00000 -0.00005 -0.00006 -0.00808 D27 -3.12587 -0.00000 -0.00032 0.00020 -0.00012 -3.12599 D28 0.00126 0.00000 -0.00003 0.00005 0.00002 0.00128 D29 -3.13993 -0.00000 0.00000 -0.00004 -0.00004 -3.13997 D30 1.14832 -0.00000 -0.00047 0.00029 -0.00018 1.14814 D31 -1.35493 -0.00001 -0.00006 0.00002 -0.00004 -1.35497 D32 -2.66356 0.00000 0.00004 0.00007 0.00011 -2.66345 D33 -3.02127 -0.00000 -0.00030 0.00019 -0.00012 -3.02138 D34 0.75867 -0.00001 0.00010 -0.00008 0.00002 0.75869 D35 -0.54996 0.00000 0.00020 -0.00003 0.00017 -0.54979 D36 -0.92561 0.00000 -0.00021 0.00016 -0.00005 -0.92567 D37 2.85433 -0.00000 0.00019 -0.00011 0.00008 2.85440 D38 1.54569 0.00001 0.00029 -0.00006 0.00023 1.54592 D39 -0.03905 -0.00001 -0.00019 -0.00028 -0.00047 -0.03952 D40 -2.56424 -0.00000 0.00077 -0.00043 0.00034 -2.56390 D41 2.45212 -0.00000 -0.00054 0.00001 -0.00053 2.45159 D42 -0.07306 0.00000 0.00041 -0.00013 0.00028 -0.07278 D43 0.09851 0.00002 0.00070 -0.00014 0.00056 0.09908 D44 2.67090 0.00001 0.00071 -0.00032 0.00039 2.67129 D45 -2.36032 0.00001 0.00033 -0.00005 0.00028 -2.36003 D46 0.21207 0.00000 0.00033 -0.00023 0.00010 0.21218 D47 -2.86107 -0.00000 0.00143 -0.00001 0.00142 -2.85965 D48 0.29510 -0.00000 0.00103 0.00009 0.00112 0.29622 D49 -0.26555 -0.00000 0.00046 0.00013 0.00059 -0.26495 D50 2.89062 -0.00000 0.00007 0.00023 0.00030 2.89092 D51 2.31033 0.00000 0.00147 0.00005 0.00152 2.31185 D52 -0.81668 0.00000 0.00107 0.00015 0.00122 -0.81546 D53 0.04638 -0.00000 -0.00199 0.00012 -0.00187 0.04451 D54 3.05113 -0.00001 -0.00156 -0.00001 -0.00157 3.04956 D55 -2.50600 0.00000 -0.00100 0.00001 -0.00099 -2.50699 D56 0.49875 -0.00000 -0.00057 -0.00012 -0.00069 0.49806 D57 1.20954 -0.00000 -0.00208 0.00008 -0.00199 1.20755 D58 -2.06889 -0.00001 -0.00165 -0.00004 -0.00169 -2.07058 D59 -0.20957 -0.00001 -0.00083 0.00007 -0.00076 -0.21033 D60 -2.56320 -0.00000 -0.00048 -0.00014 -0.00062 -2.56383 D61 2.31450 -0.00001 0.00023 0.00001 0.00024 2.31474 D62 -0.03914 -0.00000 0.00057 -0.00019 0.00038 -0.03876 D63 3.13417 0.00000 -0.00014 0.00001 -0.00013 3.13403 D64 -0.20293 0.00000 -0.00039 0.00017 -0.00022 -0.20315 D65 -0.02215 0.00000 0.00026 -0.00009 0.00017 -0.02198 D66 2.92394 0.00000 0.00001 0.00007 0.00009 2.92402 D67 -2.84388 -0.00001 0.00015 -0.00037 -0.00022 -2.84410 D68 0.47915 -0.00000 -0.00005 -0.00016 -0.00021 0.47893 D69 0.48921 -0.00000 0.00043 -0.00053 -0.00010 0.48911 D70 -2.47095 0.00000 0.00024 -0.00033 -0.00010 -2.47104 D71 -0.26178 0.00002 -0.00056 0.00058 0.00002 -0.26176 D72 2.68550 0.00001 -0.00031 0.00037 0.00006 2.68556 D73 2.75770 -0.00001 0.00111 -0.00038 0.00073 2.75843 D74 -0.24219 -0.00001 0.00067 -0.00025 0.00042 -0.24178 D75 -0.09686 -0.00001 0.00017 -0.00011 0.00006 -0.09680 D76 3.01798 -0.00001 0.00053 -0.00040 0.00013 3.01811 D77 1.23976 0.00001 0.00064 -0.00012 0.00053 1.24029 D78 -1.92858 0.00001 0.00100 -0.00040 0.00060 -1.92798 D79 -2.69311 -0.00000 0.00020 0.00010 0.00029 -2.69282 D80 0.42173 -0.00000 0.00055 -0.00019 0.00036 0.42209 D81 0.00604 -0.00000 0.00006 -0.00003 0.00003 0.00607 D82 -3.13599 -0.00000 0.00002 0.00007 0.00009 -3.13590 D83 -3.14094 -0.00000 -0.00011 -0.00015 -0.00026 -3.14120 D84 0.00022 -0.00000 -0.00015 -0.00005 -0.00020 0.00002 D85 -3.12369 -0.00001 -0.00156 -0.00033 -0.00189 -3.12558 D86 0.01795 -0.00001 -0.00149 -0.00037 -0.00187 0.01608 D87 0.01835 -0.00001 -0.00152 -0.00043 -0.00195 0.01640 D88 -3.12319 -0.00001 -0.00146 -0.00048 -0.00193 -3.12512 D89 -3.14055 -0.00000 -0.00003 -0.00005 -0.00008 -3.14063 D90 0.00231 -0.00000 -0.00012 -0.00008 -0.00019 0.00212 D91 0.00099 -0.00000 -0.00009 -0.00001 -0.00010 0.00089 D92 -3.13933 -0.00000 -0.00018 -0.00004 -0.00021 -3.13954 D93 3.14101 0.00000 0.00000 0.00005 0.00005 3.14106 D94 -0.00050 0.00000 0.00004 0.00003 0.00007 -0.00043 D95 -0.00054 0.00000 0.00006 0.00001 0.00007 -0.00047 D96 3.14115 0.00000 0.00010 -0.00001 0.00009 3.14123 D97 -0.00073 0.00000 0.00006 0.00000 0.00006 -0.00067 D98 3.14157 0.00000 0.00001 -0.00001 0.00000 3.14157 D99 3.13962 0.00000 0.00014 0.00003 0.00017 3.13979 D100 -0.00128 0.00000 0.00009 0.00002 0.00012 -0.00116 D101 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 D102 -3.14112 -0.00000 -0.00005 0.00002 -0.00003 -3.14114 D103 3.14089 0.00000 0.00006 0.00001 0.00007 3.14096 D104 -0.00022 0.00000 -0.00000 0.00003 0.00003 -0.00019 D105 0.00046 -0.00000 -0.00004 0.00000 -0.00004 0.00042 D106 -3.14148 -0.00000 -0.00002 0.00001 -0.00002 -3.14150 D107 3.14157 -0.00000 0.00002 -0.00002 -0.00000 3.14156 D108 -0.00037 -0.00000 0.00003 -0.00002 0.00002 -0.00035 D109 -0.00018 0.00000 0.00000 -0.00001 -0.00000 -0.00018 D110 3.14132 -0.00000 -0.00003 0.00001 -0.00002 3.14130 D111 -3.14143 -0.00000 -0.00001 -0.00001 -0.00002 -3.14145 D112 0.00007 -0.00000 -0.00005 0.00001 -0.00004 0.00003 Item Value Threshold Converged? Maximum Force 0.000260 0.000002 NO RMS Force 0.000024 0.000001 NO Maximum Displacement 0.006638 0.000006 NO RMS Displacement 0.001434 0.000004 NO Predicted change in Energy=-2.847885D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.719938 5.280980 7.311804 2 9 0 -1.128064 7.889689 3.772770 3 9 0 3.831743 9.715686 3.941287 4 8 0 3.136590 5.679272 4.876425 5 1 0 3.376526 5.430089 3.957990 6 7 0 5.331094 7.394941 0.971836 7 7 0 4.502535 5.995510 2.523465 8 7 0 5.000291 7.109786 3.112241 9 7 0 2.014702 7.547806 8.470838 10 7 0 -0.440676 9.369988 15.441384 11 6 0 4.721200 6.216961 1.241611 12 6 0 5.484478 7.929904 2.169848 13 6 0 4.931999 7.261897 4.556227 14 6 0 3.526932 6.990067 5.056952 15 6 0 2.380191 8.046358 4.917184 16 6 0 1.041925 7.525109 4.561001 17 6 0 0.087741 8.355617 4.106941 18 6 0 0.282658 9.786532 4.204300 19 6 0 1.559035 10.218369 4.187069 20 6 0 2.590875 9.398235 4.379821 21 6 0 3.034515 7.618149 6.289422 22 6 0 2.284323 6.930426 7.360180 23 6 0 1.079006 5.485537 8.889485 24 6 0 1.328485 6.744439 9.354897 25 6 0 0.941252 7.292792 10.667815 26 6 0 0.260045 6.516646 11.612133 27 6 0 -0.097597 7.045529 12.839331 28 6 0 0.224394 8.371723 13.144436 29 6 0 0.905171 9.157062 12.210366 30 6 0 1.257685 8.617574 10.985215 31 6 0 -0.143722 8.924122 14.415308 32 1 0 4.430776 5.504426 0.482945 33 1 0 5.927950 8.887867 2.397430 34 1 0 0.835071 6.470688 4.682402 35 1 0 -0.575569 10.406889 4.456273 36 1 0 3.641178 8.422638 6.691246 37 1 0 0.564864 4.672280 9.379016 38 1 0 0.003920 5.486625 11.393373 39 1 0 -0.625037 6.436235 13.563913 40 1 0 1.154647 10.184869 12.447217 41 1 0 1.784943 9.219485 10.256116 42 1 0 5.274129 8.260272 4.809129 43 1 0 5.592859 6.526925 5.022356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.238438 0.000000 3 F 5.957073 5.287944 0.000000 4 O 2.845454 4.928618 4.201233 0.000000 5 H 3.743606 5.135686 4.309739 0.981420 0.000000 6 N 7.596346 7.057672 4.056051 4.796372 4.074076 7 N 5.584047 6.070612 4.037313 2.739021 1.909309 8 N 5.633966 6.212993 2.973808 2.938043 2.484610 9 N 2.562957 5.662659 5.340240 4.203553 5.167697 10 N 9.352984 11.782204 12.272950 11.748897 12.726436 11 C 6.835998 6.589285 4.507822 4.001496 3.131458 12 C 6.901324 6.804168 3.009742 4.231251 3.726928 13 C 4.672747 6.142662 2.758586 2.414689 2.476471 14 C 3.357166 4.911968 2.960847 1.379544 1.914125 15 C 3.717183 3.693519 2.417857 2.485337 2.959325 16 C 3.614240 2.337323 3.600799 2.809667 3.194228 17 C 4.731660 1.344225 3.986826 4.129215 4.404204 18 C 5.658830 2.402992 3.559522 5.046412 5.348952 19 C 5.845311 3.579790 2.340576 4.854615 5.126731 20 C 5.129020 4.058908 1.353824 3.791452 4.067109 21 C 2.869797 4.871790 3.247918 2.401296 3.215611 22 C 1.744002 5.043221 4.673436 2.908742 3.875411 23 C 1.715143 6.068927 7.067983 4.513960 5.440709 24 C 2.543458 6.205350 6.663466 4.945760 5.920186 25 C 3.989555 7.223572 7.711778 6.400246 7.377125 26 C 4.706484 8.078843 9.046146 7.371938 8.335404 27 C 6.080348 9.163896 10.086854 8.702557 9.672507 28 C 6.768231 9.481013 9.975828 9.170070 10.147903 29 C 6.299505 8.771163 8.789456 8.417894 9.386141 30 C 4.984024 7.631578 7.579482 7.034289 8.001966 31 C 8.197896 10.737904 11.231029 10.596216 11.573933 32 H 7.350638 6.885719 5.482124 4.583465 3.632204 33 H 7.407298 7.257772 2.731824 4.922620 4.571799 34 H 3.018634 2.587449 4.478761 2.441511 2.840178 35 H 6.300662 2.666219 4.490809 6.025530 6.374628 36 H 3.734471 5.616690 3.044759 3.327799 4.061537 37 H 2.445011 6.681895 8.104156 5.282153 6.153637 38 H 4.432405 8.070297 9.384602 7.233349 8.164716 39 H 6.776607 9.911208 11.100118 9.497120 10.454597 40 H 7.123213 9.258761 8.929604 9.030249 9.980564 41 H 4.917827 7.231026 6.656776 6.580360 7.520575 42 H 5.269899 6.496111 2.225277 3.351890 3.512161 43 H 4.668347 6.970610 3.799794 2.602512 2.692221 6 7 8 9 10 6 N 0.000000 7 N 2.247770 0.000000 8 N 2.184509 1.355002 0.000000 9 N 8.201028 6.631002 6.149810 0.000000 10 N 15.702928 14.237102 13.664567 7.611684 0.000000 11 C 1.353656 1.319092 2.091479 7.833135 15.434380 12 C 1.320964 2.197985 1.339827 7.203320 14.605306 13 C 3.608994 2.433167 1.453581 4.890454 12.320565 14 C 4.484094 2.891281 2.442748 3.775252 11.368481 15 C 4.969703 3.800028 3.316611 3.607019 10.975794 16 C 5.594285 4.297330 4.235571 4.029098 11.134829 17 C 6.184217 5.250515 5.164753 4.838319 11.392004 18 C 6.454087 5.916453 5.532958 5.120080 11.268042 19 C 5.704200 5.409649 4.760334 5.068551 11.462033 20 C 4.810026 4.321926 3.556549 4.526862 11.469493 21 C 5.796622 4.355511 3.770569 2.409054 9.945064 22 C 7.092920 5.402624 5.045159 1.299006 8.870341 23 C 9.187777 7.246160 7.168766 2.302987 7.766967 24 C 9.312344 7.569938 7.251648 1.377626 6.860667 25 C 10.643926 8.983102 8.578810 2.458462 5.386226 26 C 11.819597 10.043614 9.750380 3.742973 4.826565 27 C 13.054892 11.343758 10.982207 4.878301 3.505922 28 C 13.236491 11.694183 11.182424 5.072136 2.591297 29 C 12.206491 10.806132 10.185147 4.219577 3.506582 30 C 10.879121 9.434273 8.846708 2.835414 4.827835 31 C 14.595854 13.098871 12.550379 6.472230 1.157501 32 H 2.150264 2.100008 3.132846 8.591813 16.199645 33 H 2.148810 3.226984 2.129103 7.348167 14.523655 34 H 5.902268 4.282183 4.496988 4.111443 11.215577 35 H 7.490113 6.998796 6.615702 5.567817 11.034764 36 H 6.051746 4.899315 4.047226 2.564704 9.701748 37 H 10.040444 8.015908 8.055242 3.345963 7.735106 38 H 11.858705 9.958502 9.806911 4.102795 5.627128 39 H 13.962630 12.181040 11.888458 5.843221 3.487949 40 H 12.526404 11.280069 10.553999 4.848236 3.489143 41 H 10.104554 8.807566 8.113214 2.456525 5.644735 42 H 3.934064 3.308893 2.068341 4.953745 12.121688 43 H 4.150745 2.777709 2.083123 5.073208 12.371043 11 12 13 14 15 11 C 0.000000 12 C 2.092461 0.000000 13 C 3.481811 2.538951 0.000000 14 C 4.071953 3.612568 1.516190 0.000000 15 C 4.726189 4.147050 2.693955 1.565344 0.000000 16 C 5.125102 5.061398 3.898972 2.589884 1.479703 17 C 5.852599 5.749638 4.986474 3.820378 2.451012 18 C 6.420282 5.886000 5.302265 4.367213 2.817100 19 C 5.889505 4.971454 4.500432 3.879593 2.434131 20 C 4.950470 3.925929 3.174259 2.670952 1.469939 21 C 5.503511 4.803166 2.594480 1.468313 1.579412 22 C 6.624521 6.178955 3.870686 2.617726 2.687512 23 C 8.502384 8.398610 6.064498 4.790017 4.902047 24 C 8.809890 8.384661 6.023314 4.833822 4.742823 25 C 10.212676 9.657239 7.299214 6.185399 5.975630 26 C 11.293336 10.883416 8.495196 7.339419 7.187306 27 C 12.586280 12.073920 9.692959 8.585203 8.360712 28 C 12.905096 12.178065 9.856500 8.844384 8.511227 29 C 11.979977 11.103512 8.853973 7.920911 7.523287 30 C 10.615871 9.800478 7.527970 6.553058 6.197363 31 C 14.301835 13.513564 11.212824 10.236850 9.866862 32 H 1.080568 3.136698 4.464478 4.893425 5.507159 33 H 3.150540 1.079886 2.880295 4.054576 4.432143 34 H 5.196674 5.482629 4.174536 2.766977 2.219291 35 H 7.479660 6.934505 6.343049 5.372709 3.810651 36 H 5.977456 4.907502 2.751698 2.176288 2.208839 37 H 9.267067 9.315945 7.002663 5.729417 5.881136 38 H 11.218039 11.003615 8.613020 7.404200 7.357983 39 H 13.433893 13.014682 10.616062 9.482298 9.294612 40 H 12.410891 11.377901 9.223875 8.393481 7.923168 41 H 9.944750 8.985394 6.798885 5.919133 5.498612 42 H 4.148257 2.668182 1.085249 2.174290 2.903845 43 H 3.892287 3.180707 1.092792 2.117487 3.555415 16 17 18 19 20 16 C 0.000000 17 C 1.344017 0.000000 18 C 2.412003 1.447408 0.000000 19 C 2.767829 2.375073 1.347560 0.000000 20 C 2.437350 2.725289 2.347222 1.332091 0.000000 21 C 2.639415 3.740396 4.077050 3.654870 2.648037 22 C 3.119712 4.176087 4.703571 4.626580 3.881571 23 C 4.785081 5.665041 6.409656 6.689009 6.158898 24 C 4.865491 5.628178 6.072622 6.231195 5.778204 25 C 6.112060 6.700981 6.959131 7.137277 6.833229 26 C 7.165668 7.729127 8.097447 8.397720 8.126663 27 C 8.370140 8.832062 9.067604 9.363385 9.182941 28 C 8.663744 9.038542 9.051580 9.242607 9.136325 29 C 7.822707 8.183886 8.054864 8.119557 8.013563 30 C 6.520012 6.981980 6.949673 6.990576 6.783661 31 C 10.023491 10.326626 10.256229 10.449466 10.412195 32 H 5.674329 6.334397 7.027930 6.647457 5.807980 33 H 5.514652 6.108499 5.995140 4.905146 3.914897 34 H 1.081356 2.107751 3.395374 3.848972 3.427089 35 H 3.306344 2.183971 1.088524 2.159756 3.324093 36 H 3.478451 4.394319 4.395994 3.718988 2.719855 37 H 5.619563 6.448984 7.280996 7.661840 7.171564 38 H 7.205149 7.831362 8.381507 8.760057 8.436998 39 H 9.220457 9.676074 9.982522 10.344076 10.171680 40 H 8.323427 8.604921 8.298477 8.270109 8.231915 41 H 5.988098 6.437322 6.261220 6.154846 5.933996 42 H 4.302742 5.234576 5.254529 4.245353 2.946034 43 H 4.681903 5.872685 6.284305 5.531382 4.203472 21 22 23 24 25 21 C 0.000000 22 C 1.477251 0.000000 23 C 3.890036 2.424721 0.000000 24 C 3.615390 2.219711 1.365168 0.000000 25 C 4.863942 3.588259 2.539213 1.474582 0.000000 26 C 6.102642 4.727370 3.024350 2.507701 1.399351 27 C 7.282810 5.975608 4.406728 3.776989 2.419882 28 C 7.446869 6.307002 5.212009 4.269388 2.794929 29 C 6.477649 5.512193 4.953642 3.762133 2.419973 30 C 5.119223 4.128116 3.772754 2.484268 1.398543 31 C 8.822515 7.723022 6.622209 5.703172 4.228725 32 H 6.335026 7.344188 9.050118 9.480157 10.913597 33 H 5.013158 6.460377 8.788338 8.611371 9.788293 34 H 2.955797 3.079316 4.327768 4.706444 6.042541 35 H 4.916321 5.357000 6.827203 6.405894 7.112074 36 H 1.084761 2.124906 4.474768 3.906398 4.937536 37 H 4.931826 3.483026 1.079523 2.208516 2.944444 38 H 6.306997 4.852983 2.724934 2.737143 2.160385 39 H 8.228454 6.869856 5.065360 4.650490 3.402108 40 H 6.931118 6.143738 5.894651 4.629171 3.402341 41 H 4.456497 3.724999 4.038366 2.673275 2.143235 42 H 2.760338 4.149131 6.476691 6.207243 7.350785 43 H 3.056362 4.071197 6.034406 6.083019 7.354945 26 27 28 29 30 26 C 0.000000 27 C 1.383344 0.000000 28 C 2.406353 1.398413 0.000000 29 C 2.783140 2.420684 1.397391 0.000000 30 C 2.408778 2.783139 2.406318 1.384307 0.000000 31 C 3.717090 2.452538 1.433796 2.452796 3.717990 32 H 11.928051 13.249960 13.646553 12.779047 11.404292 33 H 11.075134 12.195685 12.177647 11.026989 9.779289 34 H 6.953700 8.230177 8.694417 7.993232 6.671820 35 H 8.187709 9.044493 8.959130 7.992535 7.013527 36 H 6.267376 7.326242 7.302101 6.203693 4.914999 37 H 2.912286 4.247934 5.289630 5.314661 4.315695 38 H 1.083697 2.128681 3.382104 3.866761 3.397258 39 H 2.144594 1.083721 2.154903 3.402430 3.866855 40 H 3.866981 3.402547 2.153830 1.083847 2.145805 41 H 3.386656 3.865623 3.390635 2.144059 1.082536 42 H 8.629145 9.737309 9.746260 8.641200 7.375875 43 H 8.477274 9.682735 9.909182 8.975496 7.662914 31 32 33 34 35 31 C 0.000000 32 H 15.057593 0.000000 33 H 13.464617 4.165869 0.000000 34 H 10.084981 5.612325 6.082867 0.000000 35 H 10.078069 8.055120 6.988707 4.187447 0.000000 36 H 8.616153 6.905246 4.886984 3.964821 5.168492 37 H 6.629064 9.735390 9.760964 5.036415 7.643280 38 H 4.579332 11.774328 11.295555 6.833471 8.524562 39 H 2.673223 14.054937 13.177347 9.000797 9.935676 40 H 2.673692 13.258332 11.201109 8.613341 8.179128 41 H 4.594112 10.785034 8.890074 6.286846 6.373392 42 H 11.048642 5.198250 2.576363 4.787892 6.241109 43 H 11.264212 4.796060 3.546346 4.770249 7.309177 36 37 38 39 40 36 H 0.000000 37 H 5.545540 0.000000 38 H 6.630220 2.243980 0.000000 39 H 8.329463 4.694759 2.451243 0.000000 40 H 6.513026 6.336430 4.950582 4.297272 0.000000 41 H 4.097423 4.789047 4.289480 4.949344 2.475917 42 H 2.497049 7.478953 8.878090 10.713241 8.889015 43 H 3.191862 6.906586 8.538637 10.565447 9.391850 41 42 43 41 H 0.000000 42 H 6.539432 0.000000 43 H 7.010161 1.775260 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3199308 0.0637531 0.0616049 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.1967775094 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-980.chk" B after Tr= 0.001616 -0.000885 0.000567 Rot= 1.000000 0.000016 -0.000000 -0.000052 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3016. 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 3.66D-15 for 1148. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3308 319. Error on total polarization charges = 0.00951 SCF Done: E(RCAM-B3LYP) = -1754.11767116 A.U. after 8 cycles NFock= 8 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 -0.000002206 0.000019285 -0.000022984 2 9 -0.000017832 0.000002146 0.000000973 3 9 -0.000023002 0.000007394 0.000002132 4 8 -0.000021183 0.000052040 0.000069268 5 1 0.000020143 -0.000020334 -0.000048880 6 7 -0.000025154 -0.000018780 0.000002949 7 7 -0.000007134 -0.000008424 0.000018058 8 7 0.000035735 -0.000033192 0.000007142 9 7 -0.000010900 -0.000003821 0.000008325 10 7 0.000036325 -0.000066978 -0.000136395 11 6 0.000038956 0.000057817 -0.000022820 12 6 -0.000011506 -0.000009051 -0.000013463 13 6 -0.000027349 0.000009929 0.000008901 14 6 0.000017464 -0.000071228 -0.000014652 15 6 -0.000007155 0.000045072 0.000010047 16 6 -0.000010949 -0.000041740 -0.000008389 17 6 0.000042099 0.000042168 0.000016736 18 6 -0.000014758 -0.000032173 -0.000025426 19 6 -0.000016210 0.000028563 0.000030504 20 6 0.000037374 -0.000021577 -0.000008323 21 6 -0.000015267 0.000005743 0.000001869 22 6 -0.000000006 -0.000026539 0.000011115 23 6 0.000006166 -0.000007342 0.000015048 24 6 0.000005025 0.000018616 -0.000017131 25 6 -0.000002675 0.000000108 0.000000951 26 6 -0.000009986 0.000009140 0.000017987 27 6 0.000012354 -0.000006341 -0.000032870 28 6 -0.000002185 0.000000905 0.000002140 29 6 -0.000005332 -0.000027481 -0.000008384 30 6 0.000007940 0.000012346 0.000006498 31 6 -0.000036817 0.000079393 0.000145623 32 1 0.000001243 0.000002617 -0.000000760 33 1 0.000008461 -0.000005966 -0.000015517 34 1 0.000000161 0.000005785 0.000000512 35 1 -0.000000996 0.000007607 -0.000007386 36 1 0.000000076 0.000000590 0.000003052 37 1 0.000002210 -0.000003500 -0.000001559 38 1 -0.000004474 -0.000003404 -0.000004509 39 1 -0.000005202 -0.000001247 0.000005912 40 1 0.000001024 0.000006965 0.000003526 41 1 -0.000000838 -0.000001300 -0.000000677 42 1 0.000005317 -0.000001909 -0.000002298 43 1 0.000001047 -0.000001902 0.000003152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145623 RMS 0.000028142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000155956 RMS 0.000014928 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= -3.21D-07 DEPred=-2.85D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 8.05D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00167 0.00481 0.01002 0.01077 0.01164 Eigenvalues --- 0.01446 0.01537 0.01583 0.01712 0.01785 Eigenvalues --- 0.01804 0.01854 0.01965 0.02057 0.02113 Eigenvalues --- 0.02118 0.02148 0.02171 0.02178 0.02207 Eigenvalues --- 0.02209 0.02229 0.02235 0.02240 0.02326 Eigenvalues --- 0.02385 0.02410 0.02501 0.02516 0.02545 Eigenvalues --- 0.02573 0.02633 0.02923 0.03480 0.03764 Eigenvalues --- 0.04666 0.05273 0.05462 0.05853 0.06567 Eigenvalues --- 0.08557 0.08931 0.09234 0.11050 0.12717 Eigenvalues --- 0.13073 0.15593 0.15842 0.15989 0.15999 Eigenvalues --- 0.16000 0.16000 0.16008 0.16044 0.16100 Eigenvalues --- 0.16696 0.17774 0.17964 0.20348 0.21026 Eigenvalues --- 0.22034 0.22766 0.23018 0.23099 0.23367 Eigenvalues --- 0.23948 0.24184 0.24191 0.24690 0.24819 Eigenvalues --- 0.24991 0.25005 0.25706 0.25911 0.26957 Eigenvalues --- 0.29131 0.30120 0.30704 0.31243 0.32431 Eigenvalues --- 0.33249 0.33599 0.34408 0.34867 0.35001 Eigenvalues --- 0.35239 0.35265 0.35339 0.35419 0.35452 Eigenvalues --- 0.35476 0.35514 0.35645 0.35793 0.35843 Eigenvalues --- 0.35954 0.36061 0.36295 0.40359 0.42160 Eigenvalues --- 0.42465 0.42776 0.44379 0.46028 0.46387 Eigenvalues --- 0.46879 0.47610 0.48177 0.49045 0.49712 Eigenvalues --- 0.50306 0.50554 0.51941 0.52381 0.54484 Eigenvalues --- 0.54839 0.56225 0.57743 0.59100 0.63022 Eigenvalues --- 0.65003 0.66437 1.39317 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.06526957D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.59639 -0.31376 -0.39119 -0.01732 0.10345 RFO-DIIS coefs: 0.05711 -0.01112 -0.02358 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00101155 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29569 -0.00002 -0.00008 0.00001 -0.00007 3.29561 R2 3.24115 0.00001 -0.00002 0.00004 0.00002 3.24117 R3 2.54022 0.00002 0.00022 -0.00011 0.00012 2.54034 R4 2.55836 -0.00002 -0.00017 0.00008 -0.00009 2.55827 R5 1.85461 0.00006 -0.00007 0.00012 0.00006 1.85467 R6 2.60696 -0.00003 -0.00005 -0.00003 -0.00009 2.60687 R7 2.55804 -0.00005 0.00004 -0.00010 -0.00006 2.55798 R8 2.49626 -0.00002 0.00015 -0.00009 0.00006 2.49632 R9 2.56058 -0.00000 -0.00007 0.00006 -0.00002 2.56057 R10 2.49272 0.00003 0.00000 0.00004 0.00005 2.49277 R11 2.53191 0.00002 -0.00013 0.00011 -0.00003 2.53188 R12 2.74687 0.00003 -0.00000 0.00005 0.00005 2.74692 R13 2.45477 -0.00000 0.00002 -0.00001 0.00001 2.45478 R14 2.60334 -0.00002 -0.00002 -0.00003 -0.00005 2.60328 R15 2.18736 -0.00016 -0.00009 -0.00002 -0.00011 2.18725 R16 2.04198 -0.00000 0.00001 -0.00001 0.00000 2.04198 R17 2.04069 -0.00001 0.00000 -0.00001 -0.00001 2.04068 R18 2.86518 0.00002 -0.00017 0.00013 -0.00004 2.86514 R19 2.05082 -0.00000 -0.00001 0.00001 -0.00000 2.05082 R20 2.06508 0.00000 0.00005 -0.00003 0.00002 2.06510 R21 2.95807 0.00004 0.00037 -0.00000 0.00037 2.95844 R22 2.77471 0.00001 -0.00005 0.00006 0.00001 2.77472 R23 2.79623 0.00001 -0.00006 0.00001 -0.00005 2.79618 R24 2.77778 0.00001 0.00003 -0.00006 -0.00003 2.77775 R25 2.98466 -0.00000 -0.00018 0.00005 -0.00013 2.98453 R26 2.53982 0.00001 -0.00004 0.00004 0.00001 2.53983 R27 2.04347 -0.00000 0.00002 -0.00002 -0.00001 2.04346 R28 2.73520 -0.00003 -0.00012 -0.00002 -0.00014 2.73506 R29 2.54652 0.00000 0.00007 0.00001 0.00008 2.54660 R30 2.05701 0.00000 -0.00001 0.00002 0.00001 2.05702 R31 2.51729 0.00003 0.00011 -0.00001 0.00010 2.51739 R32 2.79160 -0.00000 -0.00001 0.00002 0.00001 2.79161 R33 2.04990 0.00000 0.00003 -0.00001 0.00002 2.04992 R34 2.57979 0.00001 -0.00001 0.00003 0.00002 2.57981 R35 2.04000 0.00000 0.00002 -0.00002 0.00000 2.04000 R36 2.78656 0.00000 -0.00001 0.00002 0.00001 2.78657 R37 2.64439 0.00000 -0.00002 0.00003 0.00000 2.64439 R38 2.64286 0.00000 -0.00010 0.00007 -0.00003 2.64284 R39 2.61414 -0.00002 0.00005 -0.00006 -0.00001 2.61413 R40 2.04789 0.00000 0.00002 -0.00001 0.00001 2.04790 R41 2.64262 0.00000 -0.00004 0.00003 -0.00001 2.64261 R42 2.04794 0.00001 -0.00001 0.00002 0.00001 2.04795 R43 2.64069 -0.00001 -0.00001 -0.00000 -0.00002 2.64067 R44 2.70948 0.00001 0.00002 0.00002 0.00003 2.70951 R45 2.61596 -0.00001 0.00007 -0.00006 0.00002 2.61598 R46 2.04817 0.00001 -0.00002 0.00003 0.00001 2.04818 R47 2.04570 -0.00000 0.00003 -0.00002 0.00001 2.04570 A1 1.55341 -0.00001 0.00001 -0.00004 -0.00003 1.55339 A2 1.86976 0.00001 0.00011 0.00003 0.00014 1.86990 A3 1.79671 -0.00001 -0.00011 0.00007 -0.00004 1.79666 A4 1.79600 -0.00001 -0.00009 0.00008 -0.00001 1.79599 A5 1.90761 -0.00002 0.00013 -0.00014 -0.00002 1.90760 A6 2.09491 0.00002 -0.00003 0.00006 0.00003 2.09495 A7 2.28055 -0.00000 -0.00011 0.00008 -0.00003 2.28053 A8 1.95510 -0.00000 0.00000 -0.00001 -0.00001 1.95509 A9 1.99813 0.00002 0.00009 -0.00006 0.00003 1.99817 A10 2.15916 -0.00001 -0.00011 0.00005 -0.00005 2.15911 A11 2.12589 -0.00001 0.00002 0.00000 0.00002 2.12591 A12 1.92629 0.00002 -0.00002 0.00005 0.00004 1.92632 A13 2.21189 -0.00002 -0.00009 -0.00005 -0.00013 2.21176 A14 2.14501 0.00001 0.00010 -0.00000 0.00010 2.14510 A15 1.93141 0.00005 -0.00002 0.00015 0.00014 1.93155 A16 1.88910 -0.00002 -0.00000 -0.00002 -0.00002 1.88907 A17 1.90174 -0.00001 -0.00007 0.00002 -0.00006 1.90169 A18 1.96073 -0.00001 0.00002 -0.00002 0.00000 1.96073 A19 1.87441 -0.00001 0.00012 -0.00013 -0.00001 1.87441 A20 1.90570 0.00000 -0.00005 -0.00001 -0.00006 1.90564 A21 1.97072 0.00000 0.00008 -0.00000 0.00007 1.97079 A22 2.00667 -0.00001 -0.00010 -0.00001 -0.00011 2.00656 A23 2.00577 -0.00001 -0.00005 0.00004 -0.00001 2.00577 A24 2.12754 0.00001 0.00008 -0.00003 0.00005 2.12759 A25 2.10749 0.00000 0.00004 -0.00001 0.00003 2.10752 A26 2.03347 -0.00001 -0.00016 -0.00003 -0.00019 2.03328 A27 2.15106 0.00002 -0.00013 0.00008 -0.00005 2.15101 A28 1.94508 -0.00000 0.00003 0.00003 0.00007 1.94515 A29 2.08096 -0.00001 0.00020 -0.00006 0.00014 2.08109 A30 2.10317 0.00000 0.00006 -0.00005 0.00002 2.10319 A31 2.10103 -0.00001 -0.00001 -0.00005 -0.00007 2.10096 A32 2.08228 0.00001 0.00005 0.00001 0.00006 2.08235 A33 2.09978 0.00001 -0.00003 0.00004 0.00000 2.09979 A34 2.10822 -0.00000 -0.00016 0.00005 -0.00011 2.10811 A35 2.07281 -0.00002 0.00005 -0.00010 -0.00005 2.07276 A36 2.08582 0.00002 0.00012 0.00002 0.00014 2.08596 A37 2.03030 -0.00000 0.00006 0.00005 0.00010 2.03040 A38 2.06327 0.00000 0.00010 -0.00008 0.00003 2.06330 A39 2.17379 -0.00000 -0.00016 0.00004 -0.00013 2.17367 A40 2.13476 -0.00000 -0.00011 -0.00005 -0.00015 2.13460 A41 2.05492 0.00002 -0.00001 -0.00001 -0.00001 2.05491 A42 2.11617 -0.00002 -0.00006 -0.00000 -0.00006 2.11610 A43 2.10377 -0.00000 0.00009 0.00003 0.00012 2.10389 A44 2.18900 -0.00002 0.00001 0.00004 0.00005 2.18906 A45 2.02707 0.00001 -0.00012 0.00004 -0.00008 2.02699 A46 2.14788 -0.00001 0.00007 -0.00002 0.00004 2.14793 A47 1.93099 0.00000 -0.00014 0.00005 -0.00010 1.93090 A48 1.93989 0.00000 0.00003 -0.00006 -0.00003 1.93987 A49 1.98892 0.00001 -0.00000 0.00004 0.00004 1.98896 A50 2.19511 -0.00001 0.00001 0.00001 0.00002 2.19512 A51 2.09888 -0.00001 -0.00001 -0.00005 -0.00006 2.09883 A52 1.93402 -0.00000 0.00000 0.00001 0.00001 1.93403 A53 2.10047 -0.00000 -0.00015 0.00006 -0.00009 2.10038 A54 2.24868 0.00000 0.00014 -0.00007 0.00008 2.24876 A55 1.99326 -0.00000 -0.00001 -0.00000 -0.00002 1.99325 A56 2.07753 -0.00000 0.00001 -0.00002 -0.00001 2.07752 A57 2.21239 0.00000 0.00001 0.00002 0.00003 2.21242 A58 2.12049 0.00000 0.00000 0.00000 0.00000 2.12049 A59 2.08853 0.00000 0.00001 -0.00001 0.00001 2.08853 A60 2.07417 -0.00000 -0.00001 0.00000 -0.00001 2.07416 A61 2.10884 -0.00000 0.00001 -0.00000 0.00000 2.10884 A62 2.10134 -0.00000 0.00001 -0.00001 -0.00000 2.10134 A63 2.07300 0.00000 -0.00001 0.00001 -0.00000 2.07300 A64 2.09048 0.00001 0.00001 0.00001 0.00002 2.09049 A65 2.09904 0.00000 -0.00002 0.00002 0.00000 2.09904 A66 2.09367 -0.00001 0.00001 -0.00003 -0.00002 2.09366 A67 2.09360 -0.00001 -0.00001 -0.00002 -0.00003 2.09357 A68 2.09399 0.00001 0.00004 -0.00001 0.00003 2.09402 A69 2.09560 -0.00000 -0.00002 0.00002 -0.00000 2.09559 A70 2.09050 0.00001 -0.00002 0.00004 0.00002 2.09052 A71 2.09325 -0.00001 0.00003 -0.00004 -0.00001 2.09324 A72 2.09943 -0.00000 -0.00001 -0.00001 -0.00001 2.09942 A73 2.10878 -0.00000 0.00003 -0.00004 -0.00000 2.10877 A74 2.07606 0.00000 0.00003 -0.00002 0.00002 2.07608 A75 2.09834 0.00000 -0.00007 0.00006 -0.00001 2.09833 A76 3.14159 -0.00002 -0.00026 0.00011 -0.00015 3.14143 A77 3.14187 0.00000 -0.00007 0.00008 0.00001 3.14189 D1 0.00973 -0.00001 0.00006 -0.00022 -0.00016 0.00957 D2 3.12611 -0.00000 0.00008 -0.00012 -0.00004 3.12606 D3 -0.00852 0.00001 -0.00005 0.00022 0.00017 -0.00835 D4 3.13819 0.00000 0.00015 0.00008 0.00023 3.13842 D5 -0.81336 0.00000 0.00069 -0.00006 0.00063 -0.81273 D6 1.73607 0.00002 0.00081 -0.00013 0.00068 1.73675 D7 2.95741 -0.00000 0.00059 -0.00010 0.00048 2.95789 D8 -0.00834 0.00001 0.00002 0.00019 0.00021 -0.00813 D9 3.13386 0.00000 -0.00002 0.00006 0.00004 3.13390 D10 0.00785 -0.00001 0.00011 -0.00026 -0.00015 0.00770 D11 -3.13058 -0.00000 -0.00007 -0.00006 -0.00013 -3.13071 D12 -0.00005 -0.00000 0.00020 -0.00013 0.00007 0.00002 D13 3.12772 -0.00001 -0.00063 0.00001 -0.00062 3.12709 D14 0.00531 -0.00000 -0.00014 -0.00004 -0.00017 0.00513 D15 -3.13687 0.00000 -0.00010 0.00009 -0.00001 -3.13688 D16 -0.00519 0.00000 -0.00021 0.00026 0.00005 -0.00514 D17 3.13338 0.00000 -0.00003 0.00007 0.00003 3.13341 D18 -3.13101 0.00001 0.00074 0.00010 0.00084 -3.13016 D19 0.00757 0.00001 0.00092 -0.00010 0.00082 0.00839 D20 -0.87229 0.00000 -0.00030 -0.00006 -0.00036 -0.87266 D21 -3.02785 -0.00000 -0.00031 -0.00013 -0.00044 -3.02829 D22 1.18488 0.00001 -0.00021 -0.00012 -0.00032 1.18456 D23 2.25210 -0.00000 -0.00134 0.00011 -0.00123 2.25087 D24 0.09654 -0.00001 -0.00135 0.00005 -0.00130 0.09524 D25 -1.97392 0.00000 -0.00124 0.00006 -0.00119 -1.97510 D26 -0.00808 0.00000 -0.00005 0.00015 0.00010 -0.00798 D27 -3.12599 0.00000 -0.00007 0.00006 -0.00001 -3.12600 D28 0.00128 0.00000 0.00002 0.00003 0.00004 0.00132 D29 -3.13997 -0.00000 -0.00002 -0.00006 -0.00007 -3.14004 D30 1.14814 0.00000 -0.00022 -0.00008 -0.00030 1.14785 D31 -1.35497 -0.00001 -0.00027 -0.00002 -0.00029 -1.35526 D32 -2.66345 0.00000 -0.00014 -0.00001 -0.00015 -2.66360 D33 -3.02138 0.00001 -0.00022 -0.00001 -0.00023 -3.02161 D34 0.75869 -0.00000 -0.00027 0.00005 -0.00022 0.75847 D35 -0.54979 0.00000 -0.00014 0.00005 -0.00009 -0.54988 D36 -0.92567 0.00000 -0.00019 -0.00011 -0.00030 -0.92597 D37 2.85440 -0.00001 -0.00025 -0.00005 -0.00029 2.85411 D38 1.54592 -0.00000 -0.00011 -0.00005 -0.00016 1.54576 D39 -0.03952 -0.00001 -0.00039 0.00011 -0.00028 -0.03980 D40 -2.56390 -0.00002 0.00006 -0.00004 0.00002 -2.56388 D41 2.45159 0.00000 -0.00027 0.00005 -0.00022 2.45137 D42 -0.07278 -0.00000 0.00017 -0.00010 0.00007 -0.07271 D43 0.09908 0.00001 0.00034 -0.00003 0.00031 0.09938 D44 2.67129 0.00000 0.00019 -0.00001 0.00018 2.67147 D45 -2.36003 0.00001 0.00021 -0.00008 0.00013 -2.35990 D46 0.21218 0.00000 0.00006 -0.00006 0.00000 0.21218 D47 -2.85965 -0.00001 0.00072 -0.00011 0.00061 -2.85904 D48 0.29622 -0.00001 0.00049 0.00009 0.00058 0.29679 D49 -0.26495 0.00000 0.00028 0.00003 0.00032 -0.26464 D50 2.89092 0.00000 0.00005 0.00023 0.00029 2.89120 D51 2.31185 0.00000 0.00079 -0.00010 0.00069 2.31254 D52 -0.81546 0.00000 0.00056 0.00010 0.00065 -0.81481 D53 0.04451 -0.00000 -0.00097 0.00008 -0.00089 0.04362 D54 3.04956 -0.00000 -0.00076 0.00018 -0.00058 3.04898 D55 -2.50699 -0.00000 -0.00049 -0.00004 -0.00053 -2.50751 D56 0.49806 -0.00000 -0.00028 0.00006 -0.00022 0.49784 D57 1.20755 0.00000 -0.00105 0.00010 -0.00094 1.20660 D58 -2.07058 0.00000 -0.00084 0.00020 -0.00064 -2.07122 D59 -0.21033 -0.00001 -0.00043 -0.00005 -0.00047 -0.21080 D60 -2.56383 -0.00000 -0.00038 0.00002 -0.00036 -2.56418 D61 2.31474 -0.00001 0.00012 -0.00017 -0.00005 2.31469 D62 -0.03876 -0.00001 0.00017 -0.00010 0.00007 -0.03869 D63 3.13403 0.00000 -0.00010 0.00016 0.00006 3.13409 D64 -0.20315 -0.00000 -0.00006 -0.00000 -0.00006 -0.20321 D65 -0.02198 0.00000 0.00014 -0.00005 0.00009 -0.02189 D66 2.92402 -0.00000 0.00017 -0.00020 -0.00003 2.92399 D67 -2.84410 -0.00001 -0.00017 -0.00025 -0.00042 -2.84452 D68 0.47893 -0.00000 -0.00015 -0.00029 -0.00044 0.47850 D69 0.48911 -0.00001 -0.00018 -0.00011 -0.00029 0.48881 D70 -2.47104 -0.00000 -0.00016 -0.00015 -0.00031 -2.47135 D71 -0.26176 0.00002 0.00021 0.00021 0.00042 -0.26135 D72 2.68556 0.00001 0.00022 0.00024 0.00045 2.68601 D73 2.75843 -0.00001 0.00026 -0.00008 0.00019 2.75861 D74 -0.24178 -0.00001 0.00005 -0.00018 -0.00013 -0.24191 D75 -0.09680 -0.00001 -0.00006 -0.00019 -0.00025 -0.09705 D76 3.01811 -0.00000 -0.00004 -0.00009 -0.00013 3.01799 D77 1.24029 -0.00000 0.00025 -0.00021 0.00003 1.24033 D78 -1.92798 0.00000 0.00027 -0.00011 0.00016 -1.92782 D79 -2.69282 -0.00000 0.00013 -0.00024 -0.00011 -2.69293 D80 0.42209 -0.00000 0.00015 -0.00014 0.00001 0.42210 D81 0.00607 -0.00001 0.00003 -0.00019 -0.00016 0.00591 D82 -3.13590 -0.00000 0.00007 -0.00010 -0.00003 -3.13593 D83 -3.14120 -0.00000 -0.00019 -0.00004 -0.00022 -3.14142 D84 0.00002 -0.00000 -0.00015 0.00005 -0.00010 -0.00008 D85 -3.12558 -0.00001 -0.00113 -0.00027 -0.00140 -3.12699 D86 0.01608 -0.00001 -0.00111 -0.00031 -0.00143 0.01465 D87 0.01640 -0.00001 -0.00117 -0.00036 -0.00153 0.01487 D88 -3.12512 -0.00001 -0.00115 -0.00041 -0.00156 -3.12668 D89 -3.14063 -0.00000 -0.00004 -0.00006 -0.00010 -3.14073 D90 0.00212 -0.00000 -0.00011 -0.00008 -0.00019 0.00193 D91 0.00089 -0.00000 -0.00006 -0.00002 -0.00008 0.00082 D92 -3.13954 -0.00000 -0.00013 -0.00003 -0.00016 -3.13971 D93 3.14106 0.00000 0.00002 0.00006 0.00008 3.14114 D94 -0.00043 0.00000 0.00004 0.00005 0.00008 -0.00034 D95 -0.00047 0.00000 0.00004 0.00002 0.00006 -0.00041 D96 3.14123 0.00000 0.00006 0.00000 0.00006 3.14129 D97 -0.00067 0.00000 0.00004 0.00000 0.00004 -0.00063 D98 3.14157 -0.00000 0.00001 -0.00001 -0.00000 3.14157 D99 3.13979 0.00000 0.00011 0.00002 0.00013 3.13991 D100 -0.00116 0.00000 0.00007 0.00001 0.00008 -0.00108 D101 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 D102 -3.14114 0.00000 -0.00002 0.00001 -0.00000 -3.14115 D103 3.14096 0.00000 0.00004 0.00002 0.00006 3.14101 D104 -0.00019 0.00000 0.00002 0.00002 0.00004 -0.00015 D105 0.00042 -0.00000 -0.00002 -0.00001 -0.00003 0.00038 D106 -3.14150 -0.00000 -0.00001 -0.00001 -0.00002 -3.14152 D107 3.14156 -0.00000 -0.00000 -0.00001 -0.00002 3.14155 D108 -0.00035 -0.00000 0.00001 -0.00001 -0.00000 -0.00035 D109 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D110 3.14130 0.00000 -0.00001 0.00001 -0.00000 3.14130 D111 -3.14145 -0.00000 -0.00001 -0.00000 -0.00002 -3.14147 D112 0.00003 -0.00000 -0.00003 0.00001 -0.00002 0.00002 Item Value Threshold Converged? Maximum Force 0.000156 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.005379 0.000006 NO RMS Displacement 0.001012 0.000004 NO Predicted change in Energy=-1.012215D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.719853 5.280923 7.311901 2 9 0 -1.127865 7.888746 3.771571 3 9 0 3.831505 9.716199 3.942515 4 8 0 3.136565 5.679374 4.876372 5 1 0 3.377020 5.429958 3.958103 6 7 0 5.330326 7.395561 0.971892 7 7 0 4.503582 5.995201 2.523674 8 7 0 5.000592 7.109814 3.112424 9 7 0 2.014529 7.547798 8.470868 10 7 0 -0.439936 9.369872 15.441746 11 6 0 4.721690 6.216990 1.241758 12 6 0 5.483731 7.930452 2.169966 13 6 0 4.931929 7.262102 4.556400 14 6 0 3.526876 6.990113 5.057018 15 6 0 2.379864 8.046407 4.917324 16 6 0 1.041870 7.524809 4.560750 17 6 0 0.087774 8.355070 4.106042 18 6 0 0.282250 9.785991 4.203053 19 6 0 1.558526 10.218287 4.186653 20 6 0 2.590445 9.398314 4.380041 21 6 0 3.034246 7.618140 6.289440 22 6 0 2.284171 6.930353 7.360244 23 6 0 1.079129 5.485460 8.889682 24 6 0 1.328440 6.744441 9.354994 25 6 0 0.941286 7.292837 10.667925 26 6 0 0.258735 6.517207 11.611698 27 6 0 -0.098705 7.046083 12.838952 28 6 0 0.224793 8.371764 13.144676 29 6 0 0.906857 9.156591 12.211127 30 6 0 1.259184 8.617114 10.985908 31 6 0 -0.143109 8.924180 14.415622 32 1 0 4.431646 5.504316 0.483076 33 1 0 5.926509 8.888764 2.397405 34 1 0 0.835108 6.470396 4.682339 35 1 0 -0.576313 10.406246 4.454148 36 1 0 3.640819 8.422717 6.691249 37 1 0 0.565276 4.672064 9.379289 38 1 0 0.001318 5.487610 11.392426 39 1 0 -0.627197 6.437185 13.563110 40 1 0 1.157494 10.184016 12.448435 41 1 0 1.787434 9.218666 10.257226 42 1 0 5.273884 8.260552 4.809233 43 1 0 5.592870 6.527315 5.022727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.238719 0.000000 3 F 5.956803 5.288115 0.000000 4 O 2.845634 4.928212 4.201308 0.000000 5 H 3.743845 5.135603 4.310297 0.981450 0.000000 6 N 7.596244 7.056179 4.056652 4.796129 4.073875 7 N 5.584483 6.070910 4.038640 2.739283 1.909510 8 N 5.634154 6.212825 2.974736 2.938072 2.484567 9 N 2.562959 5.663416 5.339415 4.203615 5.167851 10 N 9.352998 11.783886 12.271816 11.748969 12.726592 11 C 6.836218 6.588780 4.508988 4.001509 3.131467 12 C 6.901179 6.802947 3.010095 4.230978 3.726679 13 C 4.672823 6.142454 2.758691 2.414693 2.476379 14 C 3.357255 4.911877 2.960821 1.379498 1.914198 15 C 3.717192 3.693477 2.417792 2.485381 2.959769 16 C 3.614348 2.337307 3.600899 2.809448 3.194450 17 C 4.731975 1.344288 3.986845 4.128908 4.404237 18 C 5.659265 2.402945 3.559490 5.046264 5.349078 19 C 5.845576 3.579910 2.340540 4.854652 5.127109 20 C 5.129000 4.058924 1.353776 3.791452 4.067503 21 C 2.869780 4.871966 3.247388 2.401259 3.215706 22 C 1.743964 5.043717 4.672907 2.908805 3.875574 23 C 1.715155 6.069734 7.067474 4.514123 5.440943 24 C 2.543486 6.206246 6.662703 4.945881 5.920387 25 C 3.989594 7.224694 7.710849 6.400360 7.377319 26 C 4.706540 8.079071 9.045143 7.372143 8.335666 27 C 6.080398 9.164423 10.085765 8.702732 9.672745 28 C 6.768292 9.482516 9.974751 9.170182 10.148098 29 C 6.299538 8.773462 8.788440 8.417914 9.386262 30 C 4.984046 7.633818 7.578536 7.034295 8.002077 31 C 8.197975 10.739539 11.229908 10.596335 11.574135 32 H 7.350957 6.885337 5.483415 4.583550 3.632296 33 H 7.407073 7.256208 2.731493 4.922322 4.571544 34 H 3.018645 2.587369 4.478948 2.441325 2.840483 35 H 6.301434 2.666070 4.490745 6.025534 6.374821 36 H 3.734459 5.616938 3.043845 3.327760 4.061562 37 H 2.444965 6.682834 8.103707 5.282278 6.153825 38 H 4.432468 8.069569 9.383628 7.233638 8.165038 39 H 6.776666 9.911202 11.099000 9.497347 10.454875 40 H 7.123240 9.261700 8.928598 9.030208 9.980636 41 H 4.917857 7.234043 6.655925 6.580299 7.520641 42 H 5.269978 6.495951 2.224986 3.351884 3.512091 43 H 4.668412 6.970449 3.799769 2.602664 2.692138 6 7 8 9 10 6 N 0.000000 7 N 2.247786 0.000000 8 N 2.184549 1.354993 0.000000 9 N 8.200752 6.631370 6.149905 0.000000 10 N 15.702564 14.237393 13.664530 7.611668 0.000000 11 C 1.353623 1.319117 2.091485 7.833250 15.434465 12 C 1.320993 2.197953 1.339813 7.202997 14.604859 13 C 3.609049 2.433207 1.453607 4.890389 12.320324 14 C 4.483868 2.891649 2.442869 3.775259 11.368440 15 C 4.969432 3.800945 3.317089 3.606905 10.975714 16 C 5.593520 4.298003 4.235723 4.029345 11.135353 17 C 6.182872 5.250926 5.164660 4.838985 11.393265 18 C 6.452723 5.916929 5.533005 5.120991 11.269557 19 C 5.703415 5.410480 4.760712 5.068920 11.462582 20 C 4.809724 4.322888 3.557090 4.526694 11.469322 21 C 5.796364 4.355901 3.770721 2.409025 9.945010 22 C 7.092710 5.403028 5.045307 1.299012 8.870326 23 C 9.187632 7.246570 7.168899 2.302958 7.766966 24 C 9.312113 7.570325 7.251750 1.377599 6.860655 25 C 10.643650 8.983465 8.578873 2.458437 5.386206 26 C 11.819392 10.044073 9.750592 3.742959 4.826500 27 C 13.054640 11.344177 10.982360 4.878281 3.505848 28 C 13.236167 11.694519 11.182435 5.072135 2.591257 29 C 12.206094 10.806367 10.185007 4.219560 3.506599 30 C 10.878737 9.434509 8.846572 2.835385 4.827851 31 C 14.595515 13.099202 12.550373 6.472242 1.157445 32 H 2.150204 2.100044 3.132858 8.592037 16.199897 33 H 2.148762 3.226975 2.129140 7.347703 14.523014 34 H 5.901723 4.282913 4.497193 4.111543 11.215950 35 H 7.488572 6.999241 6.615781 5.569311 11.037209 36 H 6.051490 4.899579 4.047306 2.564634 9.701591 37 H 10.040292 8.016259 8.055324 3.345954 7.735195 38 H 11.858590 9.959056 9.807279 4.102791 5.627047 39 H 13.962426 12.181518 11.888703 5.843210 3.487836 40 H 12.525935 11.280219 10.553730 4.848215 3.489201 41 H 10.104119 8.807724 8.112942 2.456510 5.644758 42 H 3.934029 3.308922 2.068344 4.953685 12.121414 43 H 4.151150 2.777581 2.083112 5.073026 12.370564 11 12 13 14 15 11 C 0.000000 12 C 2.092421 0.000000 13 C 3.481854 2.538946 0.000000 14 C 4.072039 3.612283 1.516169 0.000000 15 C 4.726595 4.146735 2.694148 1.565538 0.000000 16 C 5.125151 5.060685 3.898922 2.589873 1.479675 17 C 5.852237 5.748482 4.986304 3.820325 2.450944 18 C 6.419943 5.884886 5.302300 4.367355 2.817148 19 C 5.889684 4.970759 4.500620 3.879825 2.434243 20 C 4.950944 3.925577 3.174437 2.671073 1.469922 21 C 5.503615 4.802872 2.594492 1.468321 1.579345 22 C 6.624670 6.178703 3.870687 2.617774 2.687489 23 C 8.502596 8.398399 6.064475 4.790070 4.902040 24 C 8.810048 8.384372 6.023255 4.833847 4.742734 25 C 10.212812 9.656898 7.299104 6.185402 5.975516 26 C 11.293527 10.883206 8.495342 7.339498 7.186953 27 C 12.586441 12.073648 9.693018 8.585247 8.360392 28 C 12.905216 12.177662 9.856316 8.844373 8.511141 29 C 11.980036 11.102978 8.853538 7.920821 7.523419 30 C 10.615931 9.799956 7.527528 6.552961 6.197528 31 C 14.301952 13.513139 11.212616 10.236839 9.866790 32 H 1.080569 3.136657 4.464535 4.893582 5.507685 33 H 3.150473 1.079881 2.880361 4.054214 4.431506 34 H 5.196858 5.482106 4.174518 2.766967 2.219302 35 H 7.479181 6.933339 6.343250 5.373042 3.810821 36 H 5.977496 4.907204 2.751648 2.176246 2.208716 37 H 9.267253 9.315720 7.002586 5.729438 5.881161 38 H 11.218287 11.003550 8.613419 7.404355 7.357437 39 H 13.434090 13.014493 10.616270 9.482386 9.294172 40 H 12.410898 11.377249 9.223239 8.393332 7.923458 41 H 9.944776 8.984758 6.798191 5.918975 5.499065 42 H 4.148245 2.668095 1.085247 2.174270 2.903945 43 H 3.892426 3.181029 1.092802 2.117472 3.555581 16 17 18 19 20 16 C 0.000000 17 C 1.344021 0.000000 18 C 2.412036 1.447331 0.000000 19 C 2.767979 2.375118 1.347602 0.000000 20 C 2.437368 2.725214 2.347208 1.332145 0.000000 21 C 2.639439 3.740586 4.077508 3.655164 2.647977 22 C 3.119913 4.176579 4.704276 4.626960 3.881527 23 C 4.785393 5.665745 6.410467 6.689392 6.158845 24 C 4.865786 5.628932 6.073552 6.231556 5.778050 25 C 6.112407 6.701875 6.960224 7.137656 6.833027 26 C 7.165503 7.729285 8.097748 8.397545 8.126163 27 C 8.370108 8.832437 9.068129 9.363310 9.182467 28 C 8.664222 9.039688 9.052953 9.243088 9.136135 29 C 7.823631 8.185703 8.057017 8.120595 8.013664 30 C 6.520967 6.983797 6.951819 6.991655 6.783805 31 C 10.024017 10.327857 10.257690 10.449981 10.412013 32 H 5.674540 6.334185 7.027693 6.647768 5.808578 33 H 5.513632 6.106971 5.993584 4.903908 3.914053 34 H 1.081352 2.107753 3.395371 3.849120 3.427142 35 H 3.306443 2.183922 1.088529 2.159727 3.324120 36 H 3.478477 4.394542 4.396547 3.719276 2.719698 37 H 5.619930 6.449781 7.281880 7.662285 7.171557 38 H 7.204493 7.830785 8.381055 8.759416 8.436275 39 H 9.220151 9.676032 9.982597 10.343697 10.171050 40 H 8.324681 8.607256 8.301252 8.271581 8.232233 41 H 5.989562 6.439853 6.264219 6.156582 5.934510 42 H 4.302675 5.234420 5.254601 4.245494 2.946108 43 H 4.681882 5.872570 6.284387 5.531566 4.203598 21 22 23 24 25 21 C 0.000000 22 C 1.477257 0.000000 23 C 3.889996 2.424670 0.000000 24 C 3.615349 2.219687 1.365176 0.000000 25 C 4.863892 3.588243 2.539244 1.474590 0.000000 26 C 6.102619 4.727361 3.024387 2.507712 1.399352 27 C 7.282770 5.975594 4.406764 3.776995 2.419881 28 C 7.446828 6.307009 5.212065 4.269415 2.794949 29 C 6.477577 5.512186 4.953673 3.762139 2.419966 30 C 5.119142 4.128099 3.772776 2.484266 1.398529 31 C 8.822481 7.723043 6.622286 5.703216 4.228761 32 H 6.335207 7.344432 9.050456 9.480439 10.913871 33 H 5.012744 6.460014 8.788017 8.610947 9.787796 34 H 2.955723 3.079370 4.327977 4.706611 6.042758 35 H 4.917109 5.358134 6.828513 6.407433 7.113891 36 H 1.084770 2.124900 4.474690 3.906308 4.937415 37 H 4.931769 3.482960 1.079524 2.208565 2.944557 38 H 6.307003 4.852980 2.724960 2.737153 2.160390 39 H 8.228432 6.869848 5.065397 4.650501 3.402113 40 H 6.931027 6.143729 5.894683 4.629176 3.402334 41 H 4.456405 3.725000 4.038403 2.673291 2.143235 42 H 2.760378 4.149154 6.476664 6.207179 7.350657 43 H 3.056308 4.071108 6.034291 6.082849 7.354694 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406358 1.398410 0.000000 29 C 2.783114 2.420653 1.397382 0.000000 30 C 2.408759 2.783122 2.406333 1.384316 0.000000 31 C 3.717121 2.452572 1.433812 2.452803 3.718017 32 H 11.928343 13.250237 13.646831 12.779297 11.404539 33 H 11.074798 12.195269 12.177056 11.026232 9.778554 34 H 6.953447 8.230052 8.694759 7.993963 6.672572 35 H 8.188557 9.045648 8.961371 7.995759 7.016690 36 H 6.267399 7.326214 7.301956 6.203401 4.914680 37 H 2.912417 4.248071 5.289788 5.314787 4.315802 38 H 1.083703 2.128680 3.382110 3.866742 3.397246 39 H 2.144594 1.083728 2.154895 3.402403 3.866845 40 H 3.866960 3.402523 2.153819 1.083852 2.145811 41 H 3.386650 3.865611 3.390643 2.144062 1.082539 42 H 8.629282 9.737353 9.746041 8.640709 7.375383 43 H 8.477479 9.682795 9.908800 8.974682 7.662091 31 32 33 34 35 31 C 0.000000 32 H 15.057878 0.000000 33 H 13.463991 4.165785 0.000000 34 H 10.085374 5.612682 6.082088 0.000000 35 H 10.080434 8.054687 6.987105 4.187494 0.000000 36 H 8.616004 6.905352 4.886581 3.964757 5.169450 37 H 6.629249 9.735711 9.760639 5.036680 7.644677 38 H 4.579365 11.774634 11.295404 6.832741 8.524456 39 H 2.673249 14.055227 13.177036 9.000418 9.936258 40 H 2.673683 13.258562 11.200196 8.614357 8.183159 41 H 4.594124 10.785280 8.889182 6.288027 6.377567 42 H 11.048390 5.198254 2.576332 4.787849 6.241386 43 H 11.263787 4.796186 3.546840 4.770262 7.309460 36 37 38 39 40 36 H 0.000000 37 H 5.545442 0.000000 38 H 6.630376 2.244078 0.000000 39 H 8.329512 4.694891 2.451242 0.000000 40 H 6.512624 6.336560 4.950568 4.297251 0.000000 41 H 4.096921 4.789157 4.289483 4.949338 2.475908 42 H 2.497035 7.478880 8.878491 10.713440 8.888295 43 H 3.191711 6.906395 8.539293 10.565770 9.390696 41 42 43 41 H 0.000000 42 H 6.538650 0.000000 43 H 7.008901 1.775230 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3198952 0.0637507 0.0616055 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.1624011155 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-980.chk" B after Tr= 0.000614 -0.000397 0.000264 Rot= 1.000000 0.000006 -0.000005 -0.000025 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1734. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3292 2686. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1734. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 2001 1914. Error on total polarization charges = 0.00951 SCF Done: E(RCAM-B3LYP) = -1754.11767129 A.U. after 7 cycles NFock= 7 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 0.000007395 0.000015511 -0.000006818 2 9 0.000014745 0.000016605 0.000002407 3 9 0.000008713 0.000007998 -0.000010338 4 8 -0.000005819 0.000022686 0.000041203 5 1 0.000012426 -0.000005468 -0.000022851 6 7 0.000016508 -0.000016897 0.000044116 7 7 -0.000009277 -0.000026017 0.000009497 8 7 0.000012480 -0.000016408 0.000020682 9 7 0.000003088 -0.000001658 -0.000003492 10 7 0.000003491 -0.000008437 -0.000016526 11 6 -0.000001234 0.000042122 -0.000015363 12 6 -0.000015370 0.000021598 -0.000054095 13 6 0.000013567 0.000001492 0.000002181 14 6 -0.000019949 -0.000037113 -0.000010800 15 6 0.000012287 0.000023648 -0.000019048 16 6 -0.000000779 -0.000021181 -0.000000612 17 6 -0.000016930 0.000000076 0.000006754 18 6 0.000004238 -0.000002294 -0.000010804 19 6 -0.000001442 0.000011366 0.000015785 20 6 -0.000012971 -0.000016595 0.000011556 21 6 0.000000193 0.000004914 -0.000002583 22 6 -0.000001314 -0.000003089 0.000000149 23 6 -0.000008215 -0.000013248 0.000008141 24 6 0.000000545 0.000001822 -0.000005884 25 6 -0.000002696 -0.000011519 -0.000000634 26 6 -0.000009689 0.000002652 0.000013472 27 6 0.000004383 -0.000012085 -0.000019496 28 6 0.000000833 0.000010231 0.000002210 29 6 -0.000000619 -0.000018629 -0.000013113 30 6 0.000008167 0.000024632 0.000011543 31 6 -0.000004721 0.000008723 0.000018641 32 1 0.000000157 -0.000002137 0.000004674 33 1 0.000003788 -0.000002554 -0.000003203 34 1 0.000001035 0.000005443 0.000000259 35 1 -0.000004108 -0.000000482 -0.000005641 36 1 -0.000001810 -0.000004101 0.000004460 37 1 -0.000000732 0.000002254 0.000003404 38 1 -0.000003368 0.000000368 -0.000003636 39 1 -0.000003254 -0.000000026 0.000002322 40 1 0.000000747 0.000004127 0.000002109 41 1 -0.000001777 -0.000003812 0.000000240 42 1 0.000002546 -0.000003579 -0.000001715 43 1 -0.000005257 -0.000000939 0.000000847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054095 RMS 0.000013316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038447 RMS 0.000006765 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= -1.24D-07 DEPred=-1.01D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 4.96D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00163 0.00435 0.00876 0.01079 0.01184 Eigenvalues --- 0.01449 0.01488 0.01557 0.01711 0.01794 Eigenvalues --- 0.01804 0.01854 0.01959 0.02061 0.02113 Eigenvalues --- 0.02118 0.02137 0.02171 0.02177 0.02207 Eigenvalues --- 0.02209 0.02229 0.02235 0.02239 0.02339 Eigenvalues --- 0.02394 0.02445 0.02505 0.02528 0.02533 Eigenvalues --- 0.02616 0.02746 0.03033 0.03480 0.03821 Eigenvalues --- 0.04663 0.05471 0.05632 0.05865 0.06557 Eigenvalues --- 0.08499 0.08950 0.09255 0.11103 0.12669 Eigenvalues --- 0.13086 0.15824 0.15860 0.15955 0.15992 Eigenvalues --- 0.16000 0.16001 0.16007 0.16069 0.16124 Eigenvalues --- 0.16804 0.17761 0.17930 0.20432 0.21077 Eigenvalues --- 0.22035 0.22721 0.22945 0.23147 0.23389 Eigenvalues --- 0.23909 0.24197 0.24203 0.24688 0.24873 Eigenvalues --- 0.24994 0.25029 0.25832 0.25937 0.27387 Eigenvalues --- 0.29470 0.30168 0.31024 0.31327 0.32654 Eigenvalues --- 0.33240 0.33415 0.34479 0.34952 0.35003 Eigenvalues --- 0.35231 0.35282 0.35373 0.35456 0.35468 Eigenvalues --- 0.35475 0.35522 0.35664 0.35773 0.35834 Eigenvalues --- 0.35960 0.36060 0.36294 0.40357 0.42113 Eigenvalues --- 0.42202 0.42760 0.44778 0.46015 0.46463 Eigenvalues --- 0.47007 0.47889 0.48141 0.49315 0.49726 Eigenvalues --- 0.50407 0.51396 0.52265 0.52477 0.54519 Eigenvalues --- 0.55563 0.56336 0.57679 0.59433 0.61826 Eigenvalues --- 0.65001 0.65310 1.37986 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-9.07957609D-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. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.28555 -0.05380 -0.17828 -0.20580 0.15233 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00074251 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29561 -0.00001 -0.00005 0.00000 -0.00005 3.29557 R2 3.24117 0.00001 0.00000 0.00001 0.00002 3.24119 R3 2.54034 -0.00002 0.00010 -0.00007 0.00003 2.54037 R4 2.55827 0.00001 -0.00008 0.00005 -0.00003 2.55824 R5 1.85467 0.00003 0.00001 0.00003 0.00004 1.85471 R6 2.60687 -0.00002 -0.00005 -0.00002 -0.00007 2.60681 R7 2.55798 -0.00002 -0.00002 -0.00002 -0.00004 2.55793 R8 2.49632 -0.00004 0.00005 -0.00006 -0.00001 2.49631 R9 2.56057 0.00001 -0.00003 0.00004 0.00001 2.56057 R10 2.49277 0.00001 0.00002 0.00000 0.00002 2.49279 R11 2.53188 0.00003 -0.00004 0.00005 0.00001 2.53189 R12 2.74692 -0.00000 0.00001 -0.00002 -0.00001 2.74691 R13 2.45478 -0.00000 0.00001 -0.00001 0.00000 2.45478 R14 2.60328 0.00000 -0.00003 0.00001 -0.00002 2.60326 R15 2.18725 -0.00002 -0.00007 0.00003 -0.00005 2.18721 R16 2.04198 -0.00000 0.00000 0.00000 0.00000 2.04198 R17 2.04068 -0.00000 -0.00000 -0.00000 -0.00000 2.04068 R18 2.86514 0.00001 -0.00006 0.00005 -0.00002 2.86513 R19 2.05082 -0.00000 -0.00000 -0.00000 -0.00000 2.05081 R20 2.06510 -0.00000 0.00002 -0.00001 0.00001 2.06510 R21 2.95844 0.00002 0.00023 -0.00003 0.00020 2.95864 R22 2.77472 -0.00001 -0.00001 -0.00001 -0.00002 2.77470 R23 2.79618 0.00001 -0.00004 0.00003 -0.00001 2.79617 R24 2.77775 -0.00000 -0.00002 -0.00001 -0.00002 2.77772 R25 2.98453 0.00000 -0.00006 0.00003 -0.00003 2.98449 R26 2.53983 0.00001 -0.00001 0.00002 0.00001 2.53984 R27 2.04346 -0.00000 0.00000 -0.00001 -0.00001 2.04345 R28 2.73506 -0.00001 -0.00009 0.00003 -0.00007 2.73499 R29 2.54660 -0.00000 0.00006 -0.00002 0.00003 2.54663 R30 2.05702 0.00000 0.00000 0.00000 0.00000 2.05703 R31 2.51739 0.00001 0.00008 -0.00003 0.00005 2.51744 R32 2.79161 -0.00001 -0.00000 0.00000 -0.00000 2.79161 R33 2.04992 -0.00000 0.00001 -0.00001 0.00000 2.04992 R34 2.57981 0.00000 0.00000 0.00001 0.00001 2.57982 R35 2.04000 -0.00000 0.00001 -0.00001 0.00000 2.04001 R36 2.78657 -0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64439 0.00000 -0.00001 0.00001 0.00000 2.64439 R38 2.64284 0.00001 -0.00003 0.00003 -0.00000 2.64283 R39 2.61413 -0.00001 0.00000 -0.00002 -0.00001 2.61412 R40 2.04790 0.00000 0.00001 -0.00001 0.00001 2.04791 R41 2.64261 0.00001 -0.00001 0.00001 0.00000 2.64261 R42 2.04795 0.00000 0.00000 0.00000 0.00001 2.04796 R43 2.64067 -0.00000 -0.00001 -0.00000 -0.00001 2.64066 R44 2.70951 0.00000 0.00002 -0.00000 0.00001 2.70953 R45 2.61598 -0.00001 0.00002 -0.00002 0.00000 2.61598 R46 2.04818 0.00000 0.00000 0.00001 0.00001 2.04819 R47 2.04570 -0.00000 0.00001 -0.00001 -0.00000 2.04570 A1 1.55339 0.00001 -0.00000 0.00000 -0.00000 1.55339 A2 1.86990 -0.00001 0.00008 -0.00006 0.00003 1.86993 A3 1.79666 0.00001 -0.00006 0.00007 0.00001 1.79668 A4 1.79599 -0.00002 -0.00006 0.00003 -0.00003 1.79596 A5 1.90760 -0.00000 0.00004 -0.00003 0.00002 1.90761 A6 2.09495 -0.00000 -0.00000 -0.00001 -0.00002 2.09493 A7 2.28053 0.00000 -0.00005 0.00004 -0.00001 2.28052 A8 1.95509 -0.00000 -0.00000 -0.00001 -0.00001 1.95508 A9 1.99817 0.00001 0.00007 -0.00005 0.00002 1.99819 A10 2.15911 -0.00000 -0.00006 0.00006 -0.00000 2.15910 A11 2.12591 -0.00001 -0.00000 -0.00001 -0.00002 2.12589 A12 1.92632 -0.00000 0.00001 -0.00003 -0.00002 1.92630 A13 2.21176 -0.00000 -0.00008 0.00003 -0.00005 2.21171 A14 2.14510 0.00001 0.00007 -0.00001 0.00006 2.14517 A15 1.93155 -0.00000 0.00002 -0.00002 -0.00000 1.93155 A16 1.88907 -0.00000 -0.00001 0.00002 0.00000 1.88908 A17 1.90169 0.00000 -0.00003 0.00001 -0.00002 1.90167 A18 1.96073 0.00001 0.00001 0.00002 0.00003 1.96076 A19 1.87441 -0.00000 0.00003 -0.00004 -0.00001 1.87440 A20 1.90564 0.00000 -0.00002 0.00002 -0.00001 1.90564 A21 1.97079 -0.00000 0.00004 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2.13460 -0.00000 -0.00011 0.00003 -0.00008 2.13452 A41 2.05491 0.00001 -0.00001 0.00001 0.00000 2.05491 A42 2.11610 -0.00001 -0.00006 -0.00000 -0.00006 2.11605 A43 2.10389 0.00000 0.00008 -0.00002 0.00007 2.10396 A44 2.18906 -0.00002 0.00002 -0.00005 -0.00003 2.18903 A45 2.02699 0.00001 -0.00005 0.00004 -0.00001 2.02697 A46 2.14793 -0.00000 0.00002 0.00003 0.00005 2.14797 A47 1.93090 0.00000 -0.00007 0.00005 -0.00002 1.93087 A48 1.93987 0.00000 0.00000 -0.00002 -0.00002 1.93985 A49 1.98896 0.00000 0.00001 0.00000 0.00002 1.98898 A50 2.19512 -0.00001 0.00001 -0.00002 -0.00001 2.19512 A51 2.09883 0.00001 -0.00002 0.00001 -0.00001 2.09882 A52 1.93403 -0.00001 0.00000 -0.00002 -0.00001 1.93402 A53 2.10038 0.00001 -0.00007 0.00005 -0.00001 2.10037 A54 2.24876 0.00000 0.00006 -0.00004 0.00003 2.24878 A55 1.99325 0.00000 -0.00001 0.00001 0.00000 1.99325 A56 2.07752 0.00000 -0.00000 -0.00000 -0.00001 2.07751 A57 2.21242 -0.00001 0.00001 -0.00001 0.00000 2.21242 A58 2.12049 -0.00000 0.00000 0.00000 0.00000 2.12049 A59 2.08853 0.00000 0.00001 -0.00001 -0.00000 2.08853 A60 2.07416 0.00000 -0.00001 0.00001 -0.00000 2.07416 A61 2.10884 -0.00000 0.00000 -0.00000 0.00000 2.10884 A62 2.10134 -0.00000 -0.00000 -0.00001 -0.00001 2.10133 A63 2.07300 0.00000 -0.00000 0.00001 0.00001 2.07301 A64 2.09049 0.00000 0.00001 -0.00000 0.00001 2.09050 A65 2.09904 0.00000 -0.00000 0.00002 0.00001 2.09905 A66 2.09366 -0.00000 -0.00001 -0.00001 -0.00002 2.09364 A67 2.09357 -0.00000 -0.00002 -0.00000 -0.00002 2.09356 A68 2.09402 -0.00000 0.00002 -0.00001 0.00001 2.09403 A69 2.09559 0.00000 -0.00000 0.00001 0.00001 2.09560 A70 2.09052 0.00000 0.00001 0.00001 0.00002 2.09054 A71 2.09324 -0.00000 -0.00000 -0.00002 -0.00002 2.09322 A72 2.09942 -0.00000 -0.00001 0.00000 -0.00000 2.09942 A73 2.10877 -0.00001 0.00000 -0.00002 -0.00001 2.10876 A74 2.07608 -0.00000 0.00002 -0.00002 -0.00000 2.07608 A75 2.09833 0.00001 -0.00002 0.00003 0.00001 2.09834 A76 3.14143 -0.00000 -0.00009 0.00002 -0.00008 3.14135 A77 3.14189 -0.00000 -0.00026 0.00046 0.00019 3.14208 D1 0.00957 0.00000 -0.00003 0.00012 0.00010 0.00967 D2 3.12606 0.00000 -0.00001 0.00008 0.00007 3.12614 D3 -0.00835 -0.00000 0.00004 -0.00012 -0.00008 -0.00843 D4 3.13842 0.00000 0.00011 -0.00003 0.00008 3.13850 D5 -0.81273 -0.00000 0.00035 -0.00004 0.00031 -0.81243 D6 1.73675 0.00001 0.00038 0.00006 0.00044 1.73719 D7 2.95789 0.00000 0.00027 0.00009 0.00036 2.95825 D8 -0.00813 -0.00001 0.00003 -0.00032 -0.00029 -0.00842 D9 3.13390 -0.00000 0.00001 -0.00005 -0.00005 3.13385 D10 0.00770 0.00001 -0.00000 0.00036 0.00036 0.00806 D11 -3.13071 0.00000 -0.00002 0.00003 0.00000 -3.13070 D12 0.00002 0.00000 0.00004 0.00009 0.00014 0.00015 D13 3.12709 -0.00000 -0.00041 0.00007 -0.00033 3.12676 D14 0.00513 0.00001 -0.00004 0.00014 0.00010 0.00523 D15 -3.13688 -0.00000 -0.00002 -0.00012 -0.00014 -3.13702 D16 -0.00514 -0.00001 -0.00003 -0.00030 -0.00033 -0.00547 D17 3.13341 0.00000 -0.00000 0.00002 0.00001 3.13343 D18 -3.13016 -0.00000 0.00048 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-0.00011 0.00010 -0.00001 -0.92598 D37 2.85411 -0.00000 -0.00011 -0.00003 -0.00014 2.85397 D38 1.54576 -0.00000 -0.00004 -0.00005 -0.00008 1.54568 D39 -0.03980 -0.00000 -0.00015 -0.00000 -0.00015 -0.03995 D40 -2.56388 -0.00001 0.00001 -0.00013 -0.00012 -2.56400 D41 2.45137 0.00000 -0.00012 0.00010 -0.00001 2.45136 D42 -0.07271 -0.00000 0.00004 -0.00003 0.00002 -0.07269 D43 0.09938 0.00000 0.00017 -0.00005 0.00011 0.09950 D44 2.67147 -0.00000 0.00011 -0.00013 -0.00002 2.67145 D45 -2.35990 0.00001 0.00007 0.00009 0.00016 -2.35974 D46 0.21218 0.00000 0.00001 0.00001 0.00003 0.21221 D47 -2.85904 -0.00001 0.00035 -0.00018 0.00017 -2.85888 D48 0.29679 -0.00001 0.00030 -0.00014 0.00016 0.29696 D49 -0.26464 0.00000 0.00019 -0.00005 0.00015 -0.26449 D50 2.89120 0.00000 0.00015 -0.00001 0.00014 2.89134 D51 2.31254 0.00000 0.00041 -0.00018 0.00023 2.31277 D52 -0.81481 0.00000 0.00036 -0.00014 0.00023 -0.81458 D53 0.04362 0.00000 -0.00050 0.00027 -0.00022 0.04340 D54 3.04898 0.00000 -0.00034 0.00020 -0.00014 3.04883 D55 -2.50751 0.00000 -0.00030 0.00014 -0.00016 -2.50767 D56 0.49784 -0.00000 -0.00015 0.00007 -0.00008 0.49776 D57 1.20660 0.00000 -0.00054 0.00028 -0.00026 1.20634 D58 -2.07122 0.00000 -0.00039 0.00020 -0.00018 -2.07141 D59 -0.21080 0.00000 -0.00027 0.00014 -0.00013 -0.21093 D60 -2.56418 -0.00000 -0.00020 0.00008 -0.00013 -2.56431 D61 2.31469 -0.00000 -0.00002 0.00000 -0.00002 2.31467 D62 -0.03869 -0.00000 0.00004 -0.00006 -0.00002 -0.03871 D63 3.13409 -0.00000 0.00001 -0.00003 -0.00002 3.13407 D64 -0.20321 -0.00000 -0.00002 0.00003 0.00001 -0.20321 D65 -0.02189 -0.00000 0.00006 -0.00008 -0.00001 -0.02191 D66 2.92399 -0.00000 0.00003 -0.00002 0.00001 2.92400 D67 -2.84452 -0.00000 -0.00024 0.00005 -0.00019 -2.84471 D68 0.47850 -0.00000 -0.00025 0.00000 -0.00025 0.47825 D69 0.48881 -0.00000 -0.00020 -0.00002 -0.00022 0.48859 D70 -2.47135 -0.00000 -0.00021 -0.00007 -0.00027 -2.47163 D71 -0.26135 0.00001 0.00027 0.00003 0.00030 -0.26105 D72 2.68601 0.00001 0.00029 0.00007 0.00036 2.68637 D73 2.75861 -0.00000 0.00009 -0.00014 -0.00005 2.75856 D74 -0.24191 -0.00001 -0.00008 -0.00006 -0.00014 -0.24205 D75 -0.09705 -0.00000 -0.00004 -0.00020 -0.00024 -0.09729 D76 3.01799 -0.00000 -0.00002 -0.00025 -0.00027 3.01772 D77 1.24033 -0.00000 0.00012 -0.00023 -0.00011 1.24022 D78 -1.92782 -0.00000 0.00015 -0.00028 -0.00013 -1.92796 D79 -2.69293 -0.00000 0.00003 -0.00015 -0.00012 -2.69305 D80 0.42210 -0.00000 0.00006 -0.00019 -0.00014 0.42196 D81 0.00591 0.00000 -0.00004 0.00009 0.00005 0.00596 D82 -3.13593 0.00000 0.00001 0.00009 0.00010 -3.13584 D83 -3.14142 -0.00000 -0.00012 -0.00000 -0.00012 -3.14155 D84 -0.00008 -0.00000 -0.00007 -0.00001 -0.00008 -0.00016 D85 -3.12699 -0.00001 -0.00072 -0.00028 -0.00100 -3.12799 D86 0.01465 -0.00001 -0.00073 -0.00028 -0.00101 0.01364 D87 0.01487 -0.00001 -0.00077 -0.00027 -0.00105 0.01382 D88 -3.12668 -0.00001 -0.00078 -0.00027 -0.00105 -3.12773 D89 -3.14073 -0.00000 -0.00004 -0.00002 -0.00007 -3.14080 D90 0.00193 -0.00000 -0.00009 -0.00004 -0.00013 0.00180 D91 0.00082 -0.00000 -0.00004 -0.00003 -0.00006 0.00075 D92 -3.13971 -0.00000 -0.00008 -0.00004 -0.00013 -3.13983 D93 3.14114 0.00000 0.00003 0.00002 0.00005 3.14119 D94 -0.00034 0.00000 0.00004 0.00002 0.00005 -0.00029 D95 -0.00041 0.00000 0.00003 0.00002 0.00005 -0.00036 D96 3.14129 0.00000 0.00003 0.00002 0.00005 3.14134 D97 -0.00063 0.00000 0.00002 0.00002 0.00003 -0.00059 D98 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D99 3.13991 0.00000 0.00006 0.00003 0.00010 3.14001 D100 -0.00108 0.00000 0.00005 0.00001 0.00006 -0.00102 D101 0.00002 0.00000 0.00001 -0.00000 0.00001 0.00003 D102 -3.14115 0.00000 0.00001 -0.00001 -0.00001 -3.14115 D103 3.14101 0.00000 0.00003 0.00002 0.00005 3.14106 D104 -0.00015 0.00000 0.00002 0.00001 0.00003 -0.00012 D105 0.00038 -0.00000 -0.00002 -0.00000 -0.00002 0.00036 D106 -3.14152 -0.00000 -0.00001 -0.00001 -0.00002 -3.14154 D107 3.14155 -0.00000 -0.00002 0.00001 -0.00001 3.14154 D108 -0.00035 -0.00000 -0.00001 0.00000 -0.00000 -0.00035 D109 -0.00019 -0.00000 0.00000 -0.00001 -0.00000 -0.00019 D110 3.14130 0.00000 -0.00000 -0.00000 -0.00001 3.14129 D111 -3.14147 -0.00000 -0.00001 -0.00000 -0.00001 -3.14148 D112 0.00002 -0.00000 -0.00001 0.00000 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000038 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.004069 0.000006 NO RMS Displacement 0.000743 0.000004 NO Predicted change in Energy=-4.296378D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.719860 5.281066 7.311857 2 9 0 -1.127867 7.888083 3.770858 3 9 0 3.831101 9.716583 3.942749 4 8 0 3.136702 5.679518 4.876564 5 1 0 3.377563 5.429871 3.958440 6 7 0 5.330263 7.395515 0.972091 7 7 0 4.504071 5.995036 2.524069 8 7 0 5.000806 7.109858 3.112666 9 7 0 2.014449 7.547926 8.470857 10 7 0 -0.439185 9.369496 15.442149 11 6 0 4.721948 6.216837 1.242104 12 6 0 5.483402 7.930673 2.170074 13 6 0 4.931910 7.262399 4.556601 14 6 0 3.526831 6.990296 5.057056 15 6 0 2.379609 8.046501 4.917225 16 6 0 1.041774 7.524606 4.560508 17 6 0 0.087646 8.354669 4.105493 18 6 0 0.281801 9.785616 4.202253 19 6 0 1.557989 10.218242 4.186265 20 6 0 2.590009 9.398420 4.379936 21 6 0 3.033999 7.618372 6.289359 22 6 0 2.284042 6.930515 7.360200 23 6 0 1.079100 5.485560 8.889640 24 6 0 1.328407 6.744539 9.354975 25 6 0 0.941332 7.292882 10.667953 26 6 0 0.257781 6.517582 11.611275 27 6 0 -0.099499 7.046380 12.838601 28 6 0 0.225129 8.371664 13.144860 29 6 0 0.908148 9.156161 12.211741 30 6 0 1.260329 8.616771 10.986442 31 6 0 -0.142614 8.924007 14.415891 32 1 0 4.432146 5.503964 0.483514 33 1 0 5.925890 8.889162 2.397325 34 1 0 0.835144 6.470187 4.682224 35 1 0 -0.577006 10.405752 4.452817 36 1 0 3.640443 8.423061 6.691146 37 1 0 0.565369 4.672096 9.379261 38 1 0 -0.000600 5.488321 11.391550 39 1 0 -0.628776 6.437746 13.562414 40 1 0 1.159647 10.183286 12.449455 41 1 0 1.789313 9.218079 10.258090 42 1 0 5.273718 8.260929 4.809307 43 1 0 5.592880 6.527769 5.023143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.238775 0.000000 3 F 5.956681 5.288131 0.000000 4 O 2.845498 4.928173 4.201440 0.000000 5 H 3.743731 5.135844 4.310667 0.981473 0.000000 6 N 7.595955 7.055719 4.057050 4.795963 4.073705 7 N 5.584308 6.070983 4.039239 2.739248 1.909412 8 N 5.634029 6.212848 2.975275 2.938042 2.484473 9 N 2.562951 5.663907 5.339201 4.203492 5.167798 10 N 9.352988 11.785071 12.271594 11.748808 12.726499 11 C 6.835942 6.588474 4.509469 4.001377 3.131321 12 C 6.900913 6.802441 3.010307 4.230814 3.726503 13 C 4.672727 6.142457 2.758916 2.414676 2.476278 14 C 3.357192 4.911878 2.960896 1.379463 1.914201 15 C 3.717144 3.693460 2.417770 2.485448 2.960057 16 C 3.614304 2.337307 3.600936 2.809442 3.194732 17 C 4.732012 1.344305 3.986823 4.128889 4.404501 18 C 5.659384 2.402894 3.559444 5.046305 5.349365 19 C 5.845617 3.579949 2.340513 4.854777 5.127500 20 C 5.128930 4.058904 1.353762 3.791535 4.067835 21 C 2.869750 4.872035 3.247221 2.401186 3.215705 22 C 1.743938 5.043951 4.672745 2.908689 3.875525 23 C 1.715165 6.069988 7.067305 4.513993 5.440843 24 C 2.543486 6.206718 6.662486 4.945743 5.920303 25 C 3.989598 7.225356 7.710607 6.400217 7.377235 26 C 4.706553 8.079011 9.044806 7.372033 8.335588 27 C 6.080403 9.164604 10.085425 8.702606 9.672658 28 C 6.768304 9.483479 9.974503 9.170040 10.148020 29 C 6.299532 8.775072 8.788286 8.417739 9.386172 30 C 4.984042 7.635386 7.578395 7.034120 8.001989 31 C 8.197996 10.740605 11.229662 10.596197 11.574062 32 H 7.350677 6.885085 5.483951 4.583436 3.632182 33 H 7.406867 7.255636 2.731501 4.922196 4.571406 34 H 3.018559 2.587360 4.479026 2.441330 2.840777 35 H 6.301755 2.665929 4.490717 6.025651 6.375141 36 H 3.734442 5.617033 3.043556 3.327686 4.061524 37 H 2.444965 6.683098 8.103550 5.282134 6.153694 38 H 4.432475 8.068738 9.383218 7.233552 8.164957 39 H 6.776685 9.910960 11.098614 9.497248 10.454801 40 H 7.123238 9.263839 8.928523 9.030025 9.980553 41 H 4.917844 7.236229 6.655896 6.580098 7.520548 42 H 5.269938 6.495975 2.225084 3.351871 3.512018 43 H 4.668272 6.970446 3.799955 2.602657 2.691952 6 7 8 9 10 6 N 0.000000 7 N 2.247792 0.000000 8 N 2.184537 1.354997 0.000000 9 N 8.200569 6.631287 6.149832 0.000000 10 N 15.702411 14.237259 13.664392 7.611659 0.000000 11 C 1.353600 1.319129 2.091471 7.833085 15.434307 12 C 1.320988 2.197975 1.339820 7.202777 14.604630 13 C 3.609033 2.433195 1.453604 4.890245 12.320051 14 C 4.483694 2.891637 2.442857 3.775220 11.368378 15 C 4.969329 3.801190 3.317289 3.606967 10.975879 16 C 5.593259 4.298159 4.235823 4.029574 11.135841 17 C 6.182493 5.251055 5.164727 4.839402 11.394173 18 C 6.452403 5.917125 5.533163 5.121553 11.270680 19 C 5.703398 5.410893 4.761056 5.069189 11.463158 20 C 4.809785 4.323297 3.557447 4.526723 11.469498 21 C 5.796192 4.355886 3.770715 2.409019 9.944998 22 C 7.092505 5.402945 5.045247 1.299013 8.870315 23 C 9.187377 7.246412 7.168790 2.302957 7.766950 24 C 9.311894 7.570196 7.251647 1.377588 6.860646 25 C 10.643448 8.983338 8.578764 2.458426 5.386195 26 C 11.819182 10.043970 9.750560 3.742955 4.826465 27 C 13.054435 11.344062 10.982301 4.878270 3.505812 28 C 13.235995 11.694396 11.182315 5.072132 2.591238 29 C 12.205929 10.806218 10.184811 4.219543 3.506615 30 C 10.878559 9.434358 8.846372 2.835365 4.827864 31 C 14.595356 13.099083 12.550251 6.472245 1.157419 32 H 2.150182 2.100046 3.132844 8.591896 16.199783 33 H 2.148731 3.227010 2.129183 7.347522 14.522821 34 H 5.901476 4.283040 4.497269 4.111693 11.216322 35 H 7.488178 6.999416 6.615959 5.570229 11.038942 36 H 6.051358 4.899560 4.047296 2.564584 9.701503 37 H 10.040006 8.016059 8.055184 3.345957 7.735199 38 H 11.858356 9.958968 9.807312 4.102785 5.627009 39 H 13.962224 12.181427 11.888698 5.843209 3.487765 40 H 12.525797 11.280066 10.553487 4.848201 3.489231 41 H 10.103952 8.807553 8.112667 2.456481 5.644784 42 H 3.934001 3.308918 2.068342 4.953600 12.121200 43 H 4.151262 2.777531 2.083099 5.072732 12.370000 11 12 13 14 15 11 C 0.000000 12 C 2.092409 0.000000 13 C 3.481835 2.538946 0.000000 14 C 4.071904 3.612083 1.516160 0.000000 15 C 4.726599 4.146540 2.694273 1.565644 0.000000 16 C 5.125012 5.060349 3.898965 2.589895 1.479670 17 C 5.852015 5.748026 4.986326 3.820338 2.450912 18 C 6.419780 5.884490 5.302425 4.367462 2.817180 19 C 5.889818 4.970600 4.500833 3.879981 2.434301 20 C 4.951123 3.925493 3.174633 2.671177 1.469909 21 C 5.503477 4.802668 2.594462 1.468310 1.579327 22 C 6.624487 6.178482 3.870597 2.617742 2.687506 23 C 8.502348 8.398156 6.064365 4.790023 4.902022 24 C 8.809839 8.384134 6.023106 4.833795 4.742758 25 C 10.212618 9.656662 7.298922 6.185348 5.975571 26 C 11.293314 10.883024 8.495331 7.339477 7.186796 27 C 12.586232 12.073451 9.692949 8.585211 8.360288 28 C 12.905048 12.177432 9.856087 8.844319 8.511257 29 C 11.979885 11.102696 8.853144 7.920732 7.523729 30 C 10.615772 9.799664 7.527130 6.552867 6.197853 31 C 14.301797 13.512913 11.212374 10.236789 9.866928 32 H 1.080570 3.136645 4.464515 4.893472 5.507740 33 H 3.150450 1.079879 2.880422 4.054053 4.431262 34 H 5.196716 5.481809 4.174551 2.766983 2.219316 35 H 7.478944 6.932927 6.343469 5.373260 3.810946 36 H 5.977386 4.907039 2.751601 2.176229 2.208686 37 H 9.266968 9.315458 7.002456 5.729377 5.881143 38 H 11.218042 11.003408 8.613567 7.404358 7.357076 39 H 13.433878 13.014337 10.616305 9.482378 9.293963 40 H 12.410778 11.376941 9.222727 8.393229 7.923928 41 H 9.944637 8.984415 6.797616 5.918846 5.499625 42 H 4.148217 2.668068 1.085244 2.174282 2.904048 43 H 3.892488 3.181215 1.092806 2.117460 3.555683 16 17 18 19 20 16 C 0.000000 17 C 1.344026 0.000000 18 C 2.412069 1.447297 0.000000 19 C 2.768071 2.375150 1.347620 0.000000 20 C 2.437379 2.725171 2.347194 1.332172 0.000000 21 C 2.639447 3.740642 4.077690 3.655261 2.647941 22 C 3.120008 4.176780 4.704594 4.627113 3.881513 23 C 4.785445 5.665936 6.410754 6.689496 6.158794 24 C 4.865961 5.629305 6.074050 6.231765 5.778039 25 C 6.112664 6.702392 6.960889 7.137946 6.833050 26 C 7.165336 7.729204 8.097791 8.397392 8.125931 27 C 8.370067 8.832543 9.068369 9.363274 9.182295 28 C 8.664613 9.040429 9.053877 9.243528 9.136234 29 C 7.824397 8.186994 8.058562 8.121489 8.014020 30 C 6.521749 6.985080 6.953339 6.992547 6.784168 31 C 10.024453 10.328673 10.258699 10.450471 10.412141 32 H 5.674460 6.334030 7.027584 6.647974 5.808817 33 H 5.513254 6.106441 5.993091 4.903603 3.913847 34 H 1.081346 2.107759 3.395384 3.849208 3.427167 35 H 3.306516 2.183881 1.088531 2.159726 3.324156 36 H 3.478494 4.394616 4.396774 3.719370 2.719637 37 H 5.619978 6.449977 7.282164 7.662392 7.171510 38 H 7.203897 7.830094 8.380483 8.758852 8.435808 39 H 9.219886 9.675805 9.982484 10.343416 10.170745 40 H 8.325740 8.608991 8.303318 8.272859 8.232805 41 H 5.990751 6.441708 6.266407 6.157995 5.935177 42 H 4.302723 5.234452 5.254753 4.245692 2.946276 43 H 4.681910 5.872585 6.284504 5.531754 4.203759 21 22 23 24 25 21 C 0.000000 22 C 1.477255 0.000000 23 C 3.889984 2.424658 0.000000 24 C 3.615332 2.219674 1.365181 0.000000 25 C 4.863875 3.588232 2.539250 1.474591 0.000000 26 C 6.102615 4.727354 3.024389 2.507715 1.399352 27 C 7.282757 5.975581 4.406761 3.776993 2.419877 28 C 7.446817 6.307006 5.212078 4.269425 2.794957 29 C 6.477549 5.512171 4.953674 3.762134 2.419957 30 C 5.119110 4.128084 3.772784 2.484265 1.398526 31 C 8.822475 7.723046 6.622307 5.703232 4.228776 32 H 6.335091 7.344264 9.050206 9.480245 10.913698 33 H 5.012572 6.459837 8.787835 8.610758 9.787605 34 H 2.955702 3.079410 4.327973 4.706717 6.042934 35 H 4.917493 5.358708 6.829083 6.408295 7.115000 36 H 1.084772 2.124889 4.474681 3.906269 4.937358 37 H 4.931751 3.482944 1.079524 2.208583 2.944588 38 H 6.307001 4.852967 2.724943 2.737148 2.160387 39 H 8.228433 6.869846 5.065403 4.650508 3.402117 40 H 6.930999 6.143720 5.894692 4.629175 3.402329 41 H 4.456358 3.724979 4.038409 2.673284 2.143231 42 H 2.760394 4.149123 6.476620 6.207094 7.350538 43 H 3.056238 4.070927 6.034087 6.082556 7.354330 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406360 1.398411 0.000000 29 C 2.783098 2.420636 1.397377 0.000000 30 C 2.408757 2.783120 2.406343 1.384316 0.000000 31 C 3.717132 2.452587 1.433819 2.452809 3.718032 32 H 11.928110 13.250020 13.646699 12.779218 11.404450 33 H 11.074688 12.195139 12.176863 11.025960 9.778271 34 H 6.953225 8.229948 8.695053 7.994586 6.673212 35 H 8.188910 9.046257 8.962843 7.998004 7.018868 36 H 6.267449 7.326228 7.301879 6.203212 4.914472 37 H 2.912442 4.248095 5.289830 5.314817 4.315839 38 H 1.083706 2.128682 3.382117 3.866728 3.397243 39 H 2.144598 1.083732 2.154888 3.402386 3.866846 40 H 3.866949 3.402508 2.153808 1.083857 2.145813 41 H 3.386647 3.865607 3.390654 2.144070 1.082539 42 H 8.629348 9.737358 9.745869 8.640351 7.375019 43 H 8.477432 9.682640 9.908329 8.973912 7.661322 31 32 33 34 35 31 C 0.000000 32 H 15.057764 0.000000 33 H 13.463799 4.165754 0.000000 34 H 10.085708 5.612591 6.081768 0.000000 35 H 10.082019 8.054470 6.986612 4.187537 0.000000 36 H 8.615924 6.905260 4.886452 3.964743 5.169918 37 H 6.629301 9.735414 9.760444 5.036672 7.645240 38 H 4.579383 11.774325 11.295357 6.832099 8.524048 39 H 2.673251 14.054981 13.176961 9.000104 9.936423 40 H 2.673676 13.258546 11.199872 8.615235 8.186065 41 H 4.594141 10.785247 8.888818 6.289009 6.380535 42 H 11.048202 5.198229 2.576367 4.787886 6.241661 43 H 11.263284 4.796219 3.547111 4.770282 7.309687 36 37 38 39 40 36 H 0.000000 37 H 5.545429 0.000000 38 H 6.630513 2.244070 0.000000 39 H 8.329588 4.694920 2.451257 0.000000 40 H 6.512362 6.336598 4.950559 4.297232 0.000000 41 H 4.096563 4.789190 4.289477 4.949339 2.475921 42 H 2.497036 7.478820 8.878722 10.713557 8.887794 43 H 3.191610 6.906167 8.539559 10.565805 9.389700 41 42 43 41 H 0.000000 42 H 6.538077 0.000000 43 H 7.007821 1.775228 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3198687 0.0637498 0.0616062 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.1520646586 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-980.chk" B after Tr= 0.000471 -0.000334 0.000215 Rot= 1.000000 0.000006 -0.000006 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2451. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2218 197. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1521. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 1154 224. Error on total polarization charges = 0.00951 SCF Done: E(RCAM-B3LYP) = -1754.11767132 A.U. after 7 cycles NFock= 7 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 -0.000006157 0.000010211 -0.000002062 2 9 0.000022057 0.000017368 0.000003739 3 9 0.000022033 0.000001352 -0.000010424 4 8 -0.000003045 0.000007103 0.000014418 5 1 0.000003143 0.000000259 -0.000010779 6 7 -0.000020922 0.000011019 0.000031602 7 7 -0.000002500 -0.000012156 -0.000002765 8 7 -0.000014949 0.000008853 0.000022082 9 7 0.000000647 0.000002106 -0.000007812 10 7 -0.000017482 0.000020506 0.000035170 11 6 0.000019156 0.000003879 -0.000009344 12 6 0.000027335 -0.000005516 -0.000046557 13 6 0.000015596 0.000001063 -0.000006151 14 6 -0.000026874 -0.000010944 0.000011302 15 6 0.000018723 0.000002560 -0.000025554 16 6 0.000004260 -0.000004822 0.000001272 17 6 -0.000032135 -0.000017821 -0.000002335 18 6 0.000009577 0.000010992 -0.000001286 19 6 0.000006120 0.000002290 0.000007145 20 6 -0.000027707 -0.000013613 0.000013513 21 6 0.000006925 0.000007405 0.000004782 22 6 0.000007110 0.000004297 -0.000001037 23 6 0.000000168 -0.000014279 0.000005819 24 6 -0.000006455 -0.000003514 -0.000001008 25 6 -0.000003373 -0.000011768 -0.000001366 26 6 -0.000007366 -0.000001413 0.000008227 27 6 -0.000001311 -0.000011431 -0.000008854 28 6 -0.000003583 0.000012390 -0.000001833 29 6 0.000001967 -0.000007671 -0.000011875 30 6 0.000007035 0.000022223 0.000012194 31 6 0.000021797 -0.000027554 -0.000034015 32 1 -0.000002227 -0.000001019 0.000004459 33 1 0.000000701 -0.000002092 0.000003738 34 1 0.000001721 0.000002543 0.000000254 35 1 -0.000003863 -0.000002878 -0.000002582 36 1 -0.000002868 -0.000004332 0.000004107 37 1 -0.000000408 0.000003528 0.000004534 38 1 -0.000002834 0.000002067 -0.000001837 39 1 -0.000002165 0.000000004 -0.000000425 40 1 0.000000446 0.000001771 0.000000674 41 1 -0.000001715 -0.000003334 0.000001084 42 1 0.000000294 -0.000000807 -0.000000637 43 1 -0.000006871 0.000001170 0.000000426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046557 RMS 0.000012351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043633 RMS 0.000005915 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= -3.66D-08 DEPred=-4.30D-08 R= 8.52D-01 Trust test= 8.52D-01 RLast= 2.88D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00141 0.00379 0.00762 0.01075 0.01169 Eigenvalues --- 0.01448 0.01501 0.01597 0.01709 0.01803 Eigenvalues --- 0.01822 0.01854 0.01965 0.02066 0.02111 Eigenvalues --- 0.02119 0.02134 0.02171 0.02177 0.02207 Eigenvalues --- 0.02209 0.02229 0.02235 0.02239 0.02339 Eigenvalues --- 0.02391 0.02430 0.02499 0.02523 0.02537 Eigenvalues --- 0.02613 0.02915 0.03437 0.03458 0.04471 Eigenvalues --- 0.04964 0.05504 0.05736 0.06227 0.06614 Eigenvalues --- 0.08540 0.09039 0.09262 0.11081 0.12757 Eigenvalues --- 0.13140 0.15763 0.15864 0.15942 0.15994 Eigenvalues --- 0.16000 0.16000 0.16008 0.16089 0.16204 Eigenvalues --- 0.16741 0.17761 0.17885 0.20393 0.21096 Eigenvalues --- 0.22024 0.22779 0.22923 0.23174 0.23397 Eigenvalues --- 0.23879 0.24179 0.24366 0.24631 0.24960 Eigenvalues --- 0.24995 0.25050 0.25790 0.25968 0.27378 Eigenvalues --- 0.29634 0.30320 0.31078 0.31277 0.32692 Eigenvalues --- 0.33236 0.33285 0.34495 0.34977 0.35001 Eigenvalues --- 0.35242 0.35288 0.35385 0.35454 0.35473 Eigenvalues --- 0.35482 0.35609 0.35688 0.35796 0.35831 Eigenvalues --- 0.35963 0.36079 0.36348 0.40372 0.42169 Eigenvalues --- 0.42747 0.43793 0.44732 0.46010 0.46476 Eigenvalues --- 0.47035 0.47835 0.48091 0.49339 0.49712 Eigenvalues --- 0.50374 0.51315 0.52323 0.52949 0.53619 Eigenvalues --- 0.55048 0.55938 0.56525 0.58675 0.60734 Eigenvalues --- 0.64611 0.65178 1.50078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-4.69852185D-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: 1.54649 -0.51784 -0.02865 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00065606 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29557 0.00000 -0.00003 0.00000 -0.00003 3.29554 R2 3.24119 0.00000 0.00001 0.00000 0.00001 3.24121 R3 2.54037 -0.00003 0.00002 -0.00003 -0.00001 2.54035 R4 2.55824 0.00002 -0.00002 0.00003 0.00001 2.55825 R5 1.85471 0.00001 0.00002 0.00001 0.00004 1.85475 R6 2.60681 -0.00001 -0.00004 -0.00000 -0.00004 2.60676 R7 2.55793 -0.00001 -0.00002 -0.00001 -0.00003 2.55790 R8 2.49631 -0.00003 -0.00000 -0.00003 -0.00004 2.49627 R9 2.56057 0.00001 0.00000 0.00001 0.00001 2.56059 R10 2.49279 0.00000 0.00001 -0.00000 0.00001 2.49281 R11 2.53189 0.00002 0.00001 0.00003 0.00003 2.53193 R12 2.74691 -0.00000 -0.00000 -0.00001 -0.00001 2.74690 R13 2.45478 -0.00000 0.00000 -0.00000 -0.00000 2.45478 R14 2.60326 0.00001 -0.00001 0.00001 0.00000 2.60327 R15 2.18721 0.00004 -0.00003 0.00002 -0.00001 2.18719 R16 2.04198 -0.00000 0.00000 -0.00000 -0.00000 2.04198 R17 2.04068 -0.00000 -0.00000 0.00000 -0.00000 2.04067 R18 2.86513 0.00001 -0.00001 0.00003 0.00002 2.86514 R19 2.05081 -0.00000 -0.00000 0.00000 -0.00000 2.05081 R20 2.06510 -0.00001 0.00000 -0.00001 -0.00000 2.06510 R21 2.95864 -0.00001 0.00012 -0.00009 0.00003 2.95867 R22 2.77470 -0.00000 -0.00001 0.00001 -0.00000 2.77470 R23 2.79617 0.00000 -0.00001 0.00002 0.00002 2.79619 R24 2.77772 -0.00001 -0.00001 -0.00002 -0.00003 2.77769 R25 2.98449 0.00001 -0.00002 0.00003 0.00001 2.98450 R26 2.53984 0.00001 0.00001 0.00000 0.00001 2.53985 R27 2.04345 -0.00000 -0.00001 -0.00000 -0.00001 2.04344 R28 2.73499 0.00001 -0.00004 0.00004 -0.00000 2.73499 R29 2.54663 0.00000 0.00002 -0.00002 0.00000 2.54663 R30 2.05703 0.00000 0.00000 -0.00000 0.00000 2.05703 R31 2.51744 -0.00000 0.00003 -0.00002 0.00001 2.51745 R32 2.79161 -0.00000 -0.00000 -0.00000 -0.00000 2.79161 R33 2.04992 -0.00000 0.00000 -0.00001 -0.00000 2.04992 R34 2.57982 -0.00000 0.00001 -0.00000 0.00000 2.57982 R35 2.04001 -0.00000 0.00000 -0.00000 0.00000 2.04001 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64439 0.00000 0.00000 0.00000 0.00000 2.64440 R38 2.64283 0.00001 -0.00000 0.00002 0.00001 2.64285 R39 2.61412 -0.00001 -0.00001 -0.00001 -0.00002 2.61410 R40 2.04791 -0.00000 0.00000 -0.00000 0.00000 2.04791 R41 2.64261 0.00001 0.00000 0.00001 0.00001 2.64263 R42 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R43 2.64066 0.00000 -0.00001 0.00000 -0.00000 2.64066 R44 2.70953 -0.00000 0.00001 -0.00001 0.00000 2.70953 R45 2.61598 -0.00001 0.00000 -0.00001 -0.00001 2.61597 R46 2.04819 0.00000 0.00001 0.00000 0.00001 2.04820 R47 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A1 1.55339 0.00001 -0.00000 0.00002 0.00002 1.55341 A2 1.86993 -0.00001 0.00002 -0.00003 -0.00001 1.86992 A3 1.79668 0.00001 0.00000 0.00001 0.00002 1.79669 A4 1.79596 -0.00000 -0.00002 -0.00001 -0.00003 1.79593 A5 1.90761 -0.00001 0.00001 -0.00000 0.00001 1.90762 A6 2.09493 -0.00000 -0.00001 -0.00001 -0.00002 2.09491 A7 2.28052 0.00001 -0.00000 0.00002 0.00001 2.28053 A8 1.95508 0.00000 -0.00000 0.00001 0.00000 1.95509 A9 1.99819 0.00000 0.00001 0.00001 0.00002 1.99821 A10 2.15910 0.00000 -0.00000 0.00002 0.00001 2.15912 A11 2.12589 -0.00001 -0.00001 -0.00002 -0.00003 2.12586 A12 1.92630 -0.00000 -0.00001 -0.00000 -0.00001 1.92629 A13 2.21171 0.00000 -0.00003 0.00002 -0.00001 2.21170 A14 2.14517 -0.00000 0.00004 -0.00002 0.00002 2.14519 A15 1.93155 0.00000 0.00000 0.00001 0.00001 1.93156 A16 1.88908 -0.00000 0.00000 -0.00001 -0.00001 1.88907 A17 1.90167 0.00000 -0.00001 0.00001 0.00000 1.90167 A18 1.96076 -0.00000 0.00002 -0.00001 0.00001 1.96076 A19 1.87440 -0.00000 -0.00001 -0.00001 -0.00001 1.87439 A20 1.90564 0.00000 -0.00000 0.00001 0.00001 1.90564 A21 1.97082 0.00001 0.00001 0.00001 0.00003 1.97084 A22 2.00657 0.00000 -0.00000 0.00001 0.00001 2.00658 A23 2.00572 -0.00000 -0.00002 0.00001 -0.00002 2.00571 A24 2.12764 -0.00001 0.00003 -0.00004 -0.00001 2.12763 A25 2.10751 -0.00001 -0.00001 -0.00002 -0.00003 2.10748 A26 2.03320 -0.00000 -0.00005 0.00005 -0.00000 2.03320 A27 2.15104 0.00000 0.00001 0.00000 0.00002 2.15105 A28 1.94518 0.00000 0.00002 -0.00001 0.00001 1.94518 A29 2.08113 -0.00000 0.00002 -0.00003 -0.00001 2.08112 A30 2.10318 -0.00000 -0.00001 -0.00001 -0.00001 2.10316 A31 2.10092 -0.00000 -0.00003 -0.00001 -0.00003 2.10088 A32 2.08238 -0.00000 0.00002 -0.00001 0.00001 2.08240 A33 2.09980 0.00000 0.00001 0.00001 0.00002 2.09982 A34 2.10808 0.00001 -0.00002 0.00004 0.00002 2.10810 A35 2.07271 -0.00001 -0.00003 -0.00002 -0.00004 2.07266 A36 2.08604 -0.00000 0.00005 -0.00001 0.00004 2.08608 A37 2.03046 0.00000 0.00004 -0.00002 0.00002 2.03048 A38 2.06328 -0.00001 -0.00001 -0.00002 -0.00003 2.06325 A39 2.17363 0.00001 -0.00002 0.00005 0.00002 2.17366 A40 2.13452 -0.00000 -0.00005 0.00003 -0.00002 2.13450 A41 2.05491 -0.00001 0.00000 -0.00000 -0.00000 2.05491 A42 2.11605 0.00000 -0.00003 0.00002 -0.00002 2.11603 A43 2.10396 0.00000 0.00004 -0.00003 0.00001 2.10397 A44 2.18903 0.00000 -0.00002 -0.00002 -0.00003 2.18899 A45 2.02697 0.00000 -0.00001 0.00002 0.00001 2.02699 A46 2.14797 0.00000 0.00003 0.00001 0.00004 2.14801 A47 1.93087 0.00000 -0.00002 0.00004 0.00003 1.93090 A48 1.93985 -0.00000 -0.00001 -0.00002 -0.00003 1.93982 A49 1.98898 -0.00001 0.00001 -0.00002 -0.00001 1.98897 A50 2.19512 -0.00000 -0.00000 0.00000 -0.00000 2.19511 A51 2.09882 0.00001 -0.00001 0.00001 0.00001 2.09883 A52 1.93402 -0.00001 -0.00001 -0.00002 -0.00003 1.93399 A53 2.10037 0.00001 -0.00001 0.00004 0.00003 2.10040 A54 2.24878 -0.00000 0.00002 -0.00002 -0.00000 2.24878 A55 1.99325 0.00000 0.00000 0.00001 0.00001 1.99327 A56 2.07751 0.00000 -0.00000 0.00000 0.00000 2.07751 A57 2.21242 -0.00001 0.00000 -0.00002 -0.00001 2.21241 A58 2.12049 -0.00000 0.00000 -0.00001 -0.00000 2.12049 A59 2.08853 0.00000 -0.00000 -0.00000 -0.00000 2.08853 A60 2.07416 0.00000 -0.00000 0.00001 0.00001 2.07417 A61 2.10884 -0.00000 0.00000 -0.00000 -0.00000 2.10884 A62 2.10133 0.00000 -0.00001 -0.00000 -0.00001 2.10132 A63 2.07301 0.00000 0.00000 0.00001 0.00001 2.07302 A64 2.09050 -0.00000 0.00001 -0.00000 0.00000 2.09051 A65 2.09905 0.00000 0.00001 0.00000 0.00001 2.09906 A66 2.09364 0.00000 -0.00001 -0.00000 -0.00001 2.09362 A67 2.09356 0.00000 -0.00001 0.00001 -0.00001 2.09355 A68 2.09403 -0.00000 0.00001 -0.00001 -0.00000 2.09403 A69 2.09560 0.00000 0.00000 0.00000 0.00001 2.09561 A70 2.09054 -0.00000 0.00001 0.00000 0.00001 2.09056 A71 2.09322 -0.00000 -0.00001 -0.00000 -0.00001 2.09321 A72 2.09942 0.00000 -0.00000 0.00000 -0.00000 2.09942 A73 2.10876 -0.00000 -0.00001 -0.00001 -0.00001 2.10875 A74 2.07608 -0.00000 -0.00000 -0.00001 -0.00001 2.07607 A75 2.09834 0.00000 0.00001 0.00001 0.00002 2.09837 A76 3.14135 0.00000 -0.00005 0.00003 -0.00002 3.14133 A77 3.14208 -0.00001 0.00011 -0.00034 -0.00023 3.14185 D1 0.00967 -0.00000 0.00005 -0.00016 -0.00011 0.00956 D2 3.12614 -0.00000 0.00004 -0.00011 -0.00007 3.12607 D3 -0.00843 0.00000 -0.00004 0.00016 0.00012 -0.00831 D4 3.13850 0.00000 0.00005 0.00009 0.00014 3.13864 D5 -0.81243 0.00000 0.00019 -0.00000 0.00018 -0.81224 D6 1.73719 -0.00000 0.00026 -0.00004 0.00022 1.73741 D7 2.95825 0.00000 0.00021 0.00001 0.00022 2.95847 D8 -0.00842 0.00001 -0.00015 0.00030 0.00015 -0.00827 D9 3.13385 0.00000 -0.00002 0.00007 0.00004 3.13389 D10 0.00806 -0.00001 0.00019 -0.00038 -0.00019 0.00787 D11 -3.13070 -0.00000 -0.00000 -0.00005 -0.00005 -3.13075 D12 0.00015 -0.00000 0.00008 -0.00015 -0.00007 0.00008 D13 3.12676 -0.00000 -0.00020 -0.00003 -0.00023 3.12653 D14 0.00523 -0.00000 0.00005 -0.00010 -0.00005 0.00518 D15 -3.13702 0.00000 -0.00008 0.00013 0.00005 -3.13697 D16 -0.00547 0.00001 -0.00018 0.00035 0.00018 -0.00529 D17 3.13343 0.00000 0.00001 0.00003 0.00004 3.13347 D18 -3.12995 0.00001 0.00014 0.00021 0.00035 -3.12960 D19 0.00894 -0.00000 0.00032 -0.00011 0.00021 0.00915 D20 -0.87269 -0.00000 -0.00003 -0.00009 -0.00012 -0.87281 D21 -3.02836 -0.00000 -0.00005 -0.00007 -0.00012 -3.02848 D22 1.18450 -0.00000 -0.00004 -0.00008 -0.00012 1.18437 D23 2.25025 0.00000 -0.00037 0.00007 -0.00031 2.24995 D24 0.09459 0.00000 -0.00040 0.00008 -0.00031 0.09428 D25 -1.97574 -0.00000 -0.00038 0.00007 -0.00031 -1.97606 D26 -0.00807 0.00000 -0.00004 0.00011 0.00007 -0.00800 D27 -3.12606 0.00000 -0.00003 0.00007 0.00003 -3.12603 D28 0.00134 0.00000 0.00001 0.00001 0.00002 0.00137 D29 -3.14006 -0.00000 -0.00001 -0.00006 -0.00007 -3.14013 D30 1.14781 0.00000 -0.00003 -0.00003 -0.00006 1.14774 D31 -1.35543 0.00000 -0.00010 -0.00002 -0.00012 -1.35554 D32 -2.66372 0.00000 -0.00007 -0.00003 -0.00009 -2.66381 D33 -3.02163 0.00000 -0.00002 -0.00005 -0.00007 -3.02170 D34 0.75833 0.00000 -0.00009 -0.00004 -0.00012 0.75820 D35 -0.54997 -0.00000 -0.00005 -0.00005 -0.00010 -0.55006 D36 -0.92598 -0.00000 -0.00001 -0.00005 -0.00006 -0.92605 D37 2.85397 0.00000 -0.00008 -0.00003 -0.00012 2.85385 D38 1.54568 -0.00000 -0.00005 -0.00004 -0.00009 1.54559 D39 -0.03995 0.00000 -0.00009 0.00008 -0.00001 -0.03996 D40 -2.56400 -0.00000 -0.00007 0.00001 -0.00006 -2.56405 D41 2.45136 0.00000 -0.00001 0.00006 0.00005 2.45141 D42 -0.07269 -0.00000 0.00001 -0.00001 0.00000 -0.07269 D43 0.09950 -0.00000 0.00007 -0.00002 0.00005 0.09954 D44 2.67145 -0.00000 -0.00001 -0.00004 -0.00005 2.67140 D45 -2.35974 -0.00000 0.00009 -0.00003 0.00006 -2.35968 D46 0.21221 -0.00000 0.00002 -0.00005 -0.00004 0.21217 D47 -2.85888 -0.00000 0.00011 -0.00018 -0.00008 -2.85895 D48 0.29696 -0.00000 0.00011 -0.00016 -0.00005 0.29691 D49 -0.26449 0.00000 0.00009 -0.00012 -0.00003 -0.26452 D50 2.89134 0.00000 0.00008 -0.00009 -0.00000 2.89134 D51 2.31277 -0.00000 0.00015 -0.00021 -0.00006 2.31271 D52 -0.81458 0.00000 0.00014 -0.00018 -0.00004 -0.81462 D53 0.04340 0.00000 -0.00015 0.00033 0.00018 0.04358 D54 3.04883 0.00000 -0.00010 0.00022 0.00012 3.04896 D55 -2.50767 0.00000 -0.00010 0.00024 0.00014 -2.50754 D56 0.49776 0.00000 -0.00005 0.00013 0.00008 0.49784 D57 1.20634 0.00000 -0.00017 0.00034 0.00017 1.20651 D58 -2.07141 0.00000 -0.00012 0.00023 0.00011 -2.07130 D59 -0.21093 0.00000 -0.00008 0.00013 0.00005 -0.21089 D60 -2.56431 0.00000 -0.00008 0.00009 0.00001 -2.56430 D61 2.31467 0.00000 -0.00001 0.00003 0.00002 2.31469 D62 -0.03871 0.00000 -0.00001 -0.00001 -0.00002 -0.03873 D63 3.13407 -0.00000 -0.00001 0.00000 -0.00001 3.13406 D64 -0.20321 0.00000 0.00000 0.00006 0.00006 -0.20315 D65 -0.02191 -0.00000 -0.00000 -0.00003 -0.00003 -0.02194 D66 2.92400 0.00000 0.00000 0.00003 0.00003 2.92403 D67 -2.84471 0.00000 -0.00012 0.00006 -0.00006 -2.84477 D68 0.47825 -0.00000 -0.00015 0.00005 -0.00010 0.47815 D69 0.48859 -0.00000 -0.00013 -0.00000 -0.00013 0.48847 D70 -2.47163 -0.00000 -0.00016 -0.00001 -0.00017 -2.47180 D71 -0.26105 0.00000 0.00017 0.00001 0.00018 -0.26087 D72 2.68637 0.00000 0.00021 0.00001 0.00022 2.68659 D73 2.75856 -0.00000 -0.00002 -0.00020 -0.00022 2.75835 D74 -0.24205 -0.00000 -0.00008 -0.00008 -0.00016 -0.24221 D75 -0.09729 -0.00000 -0.00014 -0.00025 -0.00039 -0.09768 D76 3.01772 0.00000 -0.00015 -0.00020 -0.00035 3.01737 D77 1.24022 -0.00001 -0.00006 -0.00031 -0.00037 1.23985 D78 -1.92796 -0.00001 -0.00007 -0.00025 -0.00032 -1.92828 D79 -2.69305 -0.00000 -0.00007 -0.00024 -0.00031 -2.69335 D80 0.42196 -0.00000 -0.00008 -0.00019 -0.00027 0.42170 D81 0.00596 -0.00000 0.00002 -0.00013 -0.00011 0.00585 D82 -3.13584 -0.00000 0.00005 -0.00006 -0.00000 -3.13584 D83 -3.14155 -0.00000 -0.00007 -0.00006 -0.00013 3.14151 D84 -0.00016 0.00000 -0.00005 0.00002 -0.00003 -0.00019 D85 -3.12799 -0.00000 -0.00059 -0.00018 -0.00077 -3.12876 D86 0.01364 -0.00000 -0.00059 -0.00019 -0.00078 0.01287 D87 0.01382 -0.00001 -0.00062 -0.00026 -0.00088 0.01294 D88 -3.12773 -0.00001 -0.00062 -0.00027 -0.00089 -3.12862 D89 -3.14080 -0.00000 -0.00004 -0.00002 -0.00005 -3.14085 D90 0.00180 -0.00000 -0.00008 -0.00003 -0.00011 0.00169 D91 0.00075 -0.00000 -0.00004 -0.00001 -0.00005 0.00070 D92 -3.13983 -0.00000 -0.00007 -0.00003 -0.00010 -3.13994 D93 3.14119 0.00000 0.00003 0.00001 0.00005 3.14124 D94 -0.00029 0.00000 0.00003 0.00001 0.00004 -0.00025 D95 -0.00036 0.00000 0.00003 0.00001 0.00004 -0.00032 D96 3.14134 0.00000 0.00003 0.00001 0.00004 3.14138 D97 -0.00059 -0.00000 0.00002 0.00000 0.00002 -0.00057 D98 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 D99 3.14001 0.00000 0.00006 0.00002 0.00007 3.14009 D100 -0.00102 0.00000 0.00004 0.00002 0.00005 -0.00097 D101 0.00003 0.00000 0.00001 0.00001 0.00002 0.00005 D102 -3.14115 0.00000 -0.00000 0.00002 0.00001 -3.14114 D103 3.14106 0.00000 0.00003 0.00001 0.00004 3.14110 D104 -0.00012 0.00000 0.00002 0.00002 0.00004 -0.00008 D105 0.00036 -0.00000 -0.00001 -0.00001 -0.00003 0.00033 D106 -3.14154 -0.00000 -0.00001 -0.00001 -0.00002 -3.14155 D107 3.14154 -0.00000 -0.00000 -0.00002 -0.00002 3.14152 D108 -0.00035 -0.00000 -0.00000 -0.00001 -0.00002 -0.00037 D109 -0.00019 0.00000 -0.00000 0.00000 -0.00000 -0.00019 D110 3.14129 0.00000 -0.00000 0.00000 -0.00000 3.14129 D111 -3.14148 -0.00000 -0.00001 -0.00000 -0.00001 -3.14149 D112 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 Item Value Threshold Converged? Maximum Force 0.000044 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.003565 0.000006 NO RMS Displacement 0.000656 0.000004 NO Predicted change in Energy=-2.347204D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.719416 5.281380 7.311658 2 9 0 -1.127969 7.887605 3.770282 3 9 0 3.830696 9.716664 3.942363 4 8 0 3.136820 5.679651 4.876743 5 1 0 3.378015 5.429846 3.958730 6 7 0 5.330265 7.395469 0.972309 7 7 0 4.504725 5.994830 2.524498 8 7 0 5.001033 7.109939 3.112926 9 7 0 2.014214 7.548121 8.470799 10 7 0 -0.438477 9.369127 15.442568 11 6 0 4.722490 6.216572 1.242495 12 6 0 5.483365 7.930790 2.170203 13 6 0 4.931852 7.262756 4.556812 14 6 0 3.526732 6.990490 5.057089 15 6 0 2.379372 8.046534 4.916983 16 6 0 1.041641 7.524408 4.560175 17 6 0 0.087453 8.354334 4.105022 18 6 0 0.281406 9.785317 4.201633 19 6 0 1.557536 10.218126 4.185829 20 6 0 2.589636 9.398420 4.379601 21 6 0 3.033656 7.618652 6.289249 22 6 0 2.283724 6.930769 7.360091 23 6 0 1.078879 5.485731 8.889559 24 6 0 1.328218 6.744695 9.354920 25 6 0 0.941318 7.292941 10.667988 26 6 0 0.257019 6.517869 11.610957 27 6 0 -0.100027 7.046547 12.838393 28 6 0 0.225570 8.371490 13.145123 29 6 0 0.909301 9.155763 12.212339 30 6 0 1.261255 8.616503 10.986925 31 6 0 -0.141917 8.923701 14.416287 32 1 0 4.432904 5.503495 0.484016 33 1 0 5.925527 8.889466 2.397293 34 1 0 0.835140 6.469976 4.681957 35 1 0 -0.577558 10.405350 4.451917 36 1 0 3.639944 8.423454 6.691041 37 1 0 0.565267 4.672220 9.379228 38 1 0 -0.002173 5.488896 11.390831 39 1 0 -0.629891 6.438102 13.561939 40 1 0 1.161533 10.182628 12.450417 41 1 0 1.790786 9.217630 10.258825 42 1 0 5.273434 8.261402 4.809367 43 1 0 5.592869 6.528340 5.023620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.238449 0.000000 3 F 5.956627 5.288046 0.000000 4 O 2.845429 4.928259 4.201429 0.000000 5 H 3.743678 5.136144 4.310684 0.981492 0.000000 6 N 7.595719 7.055468 4.056830 4.795814 4.073532 7 N 5.584252 6.071393 4.039394 2.739263 1.909373 8 N 5.634003 6.213014 2.975343 2.938038 2.484409 9 N 2.562934 5.664223 5.339375 4.203411 5.167767 10 N 9.352960 11.786118 12.271974 11.748687 12.726433 11 C 6.835772 6.588621 4.509460 4.001299 3.131211 12 C 6.900815 6.802342 3.010185 4.230752 3.726399 13 C 4.672770 6.142515 2.758941 2.414688 2.476222 14 C 3.357161 4.911917 2.960918 1.379440 1.914189 15 C 3.717000 3.693457 2.417760 2.485454 2.960168 16 C 3.614030 2.337317 3.600904 2.809470 3.194929 17 C 4.731687 1.344298 3.986762 4.128937 4.404751 18 C 5.659114 2.402855 3.559410 5.046351 5.349590 19 C 5.845381 3.579936 2.340513 4.854818 5.127704 20 C 5.128768 4.058869 1.353768 3.791543 4.067954 21 C 2.869736 4.872027 3.247277 2.401154 3.215707 22 C 1.743925 5.043998 4.672815 2.908622 3.875500 23 C 1.715173 6.070105 7.067394 4.513914 5.440793 24 C 2.543471 6.207035 6.662640 4.945647 5.920250 25 C 3.989582 7.225920 7.710835 6.400114 7.377179 26 C 4.706536 8.079020 9.044932 7.371940 8.335526 27 C 6.080377 9.164861 10.085607 8.702497 9.672586 28 C 6.768284 9.484401 9.974830 9.169923 10.147956 29 C 6.299508 8.776505 8.788724 8.417611 9.386111 30 C 4.984029 7.636729 7.578802 7.034001 8.001937 31 C 8.197976 10.741658 11.230028 10.596078 11.573999 32 H 7.350446 6.885262 5.483941 4.583330 3.632059 33 H 7.406797 7.255387 2.731266 4.922141 4.571310 34 H 3.018283 2.587396 4.478989 2.441370 2.840975 35 H 6.301530 2.665824 4.490728 6.025721 6.375377 36 H 3.734464 5.617024 3.043684 3.327652 4.061505 37 H 2.444991 6.683264 8.103638 5.282061 6.153645 38 H 4.432447 8.068085 9.383208 7.233465 8.164882 39 H 6.776669 9.910887 11.098741 9.497156 10.454736 40 H 7.123223 9.265727 8.929084 9.029901 9.980505 41 H 4.917819 7.238044 6.656423 6.579963 7.520492 42 H 5.270013 6.495951 2.225079 3.351880 3.511967 43 H 4.668369 6.970518 3.799971 2.602696 2.691889 6 7 8 9 10 6 N 0.000000 7 N 2.247797 0.000000 8 N 2.184527 1.355004 0.000000 9 N 8.200418 6.631279 6.149789 0.000000 10 N 15.702296 14.237193 13.664270 7.611657 0.000000 11 C 1.353584 1.319136 2.091459 7.833018 15.434256 12 C 1.320968 2.197999 1.339838 7.202705 14.604544 13 C 3.609018 2.433183 1.453598 4.890127 12.319777 14 C 4.483544 2.891683 2.442868 3.775193 11.368332 15 C 4.969115 3.801394 3.317369 3.607127 10.976223 16 C 5.593005 4.298435 4.235930 4.029819 11.136436 17 C 6.182264 5.251439 5.164886 4.839670 11.395015 18 C 6.452200 5.917516 5.533336 5.121860 11.271649 19 C 5.703296 5.411301 4.761262 5.069364 11.463815 20 C 4.809625 4.323586 3.557589 4.526877 11.469942 21 C 5.796039 4.355938 3.770728 2.409024 9.945005 22 C 7.092327 5.402942 5.045223 1.299013 8.870311 23 C 9.187178 7.246352 7.168741 2.302969 7.766921 24 C 9.311715 7.570149 7.251583 1.377590 6.860636 25 C 10.643287 8.983285 8.578680 2.458427 5.386186 26 C 11.819003 10.043920 9.750525 3.742959 4.826451 27 C 13.054262 11.343998 10.982238 4.878265 3.505803 28 C 13.235858 11.694331 11.182198 5.072128 2.591234 29 C 12.205811 10.806149 10.184645 4.219534 3.506624 30 C 10.878433 9.434296 8.846216 2.835362 4.827866 31 C 14.595232 13.099016 12.550125 6.472244 1.157413 32 H 2.150175 2.100032 3.132826 8.591814 16.199746 33 H 2.148707 3.227038 2.129210 7.347452 14.522735 34 H 5.901201 4.283253 4.497341 4.111927 11.216859 35 H 7.487952 6.999803 6.616140 5.570678 11.040268 36 H 6.051267 4.899606 4.047319 2.564516 9.701394 37 H 10.039799 8.015982 8.055125 3.345968 7.735149 38 H 11.858141 9.958914 9.807322 4.102781 5.627000 39 H 13.962048 12.181374 11.888673 5.843212 3.487738 40 H 12.525715 11.280003 10.553290 4.848201 3.489239 41 H 10.103839 8.807481 8.112455 2.456464 5.644799 42 H 3.933965 3.308910 2.068328 4.953521 12.120972 43 H 4.151385 2.777464 2.083094 5.072452 12.369385 11 12 13 14 15 11 C 0.000000 12 C 2.092395 0.000000 13 C 3.481815 2.538964 0.000000 14 C 4.071844 3.612020 1.516169 0.000000 15 C 4.726608 4.146441 2.694287 1.565661 0.000000 16 C 5.125045 5.060240 3.899002 2.589917 1.479680 17 C 5.852150 5.747937 4.986368 3.820360 2.450901 18 C 6.419943 5.884417 5.302463 4.367495 2.817189 19 C 5.890041 4.970593 4.500872 3.880009 2.434299 20 C 4.951228 3.925435 3.174655 2.671192 1.469893 21 C 5.503427 4.802608 2.594445 1.468308 1.579331 22 C 6.624397 6.178404 3.870551 2.617718 2.687537 23 C 8.502213 8.398069 6.064315 4.790001 4.902077 24 C 8.809735 8.384045 6.022989 4.833759 4.742889 25 C 10.212529 9.656573 7.298750 6.185308 5.975782 26 C 11.293193 10.882962 8.495285 7.339453 7.186827 27 C 12.586118 12.073377 9.692839 8.585174 8.360391 28 C 12.904980 12.177335 9.855834 8.844271 8.511566 29 C 11.979847 11.102573 8.852767 7.920666 7.524209 30 C 10.615730 9.799541 7.526770 6.552805 6.198326 31 C 14.301741 13.512817 11.212096 10.236741 9.867274 32 H 1.080569 3.136631 4.464485 4.893394 5.507744 33 H 3.150432 1.079879 2.880468 4.053991 4.431093 34 H 5.196692 5.481686 4.174592 2.767007 2.219330 35 H 7.479089 6.932854 6.343540 5.373333 3.811002 36 H 5.977364 4.907025 2.751577 2.176235 2.208708 37 H 9.266820 9.315364 7.002402 5.729357 5.881208 38 H 11.217873 11.003361 8.613652 7.404339 7.356900 39 H 13.433754 13.014286 10.616277 9.482358 9.293975 40 H 12.410783 11.376810 9.222253 8.393164 7.924561 41 H 9.944619 8.984259 6.797115 5.918759 5.500289 42 H 4.148186 2.668063 1.085244 2.174293 2.904022 43 H 3.892514 3.181328 1.092804 2.117457 3.555679 16 17 18 19 20 16 C 0.000000 17 C 1.344030 0.000000 18 C 2.412098 1.447295 0.000000 19 C 2.768104 2.375162 1.347621 0.000000 20 C 2.437379 2.725148 2.347188 1.332178 0.000000 21 C 2.639451 3.740613 4.077678 3.655212 2.647920 22 C 3.120049 4.176795 4.704634 4.627095 3.881520 23 C 4.785515 5.666005 6.410854 6.689526 6.158835 24 C 4.866174 5.629553 6.074336 6.231919 5.778168 25 C 6.113020 6.702848 6.961406 7.138265 6.833287 26 C 7.165352 7.729193 8.097832 8.397367 8.125957 27 C 8.370224 8.832736 9.068626 9.363402 9.182415 28 C 8.665151 9.041173 9.054725 9.244087 9.136617 29 C 7.825244 8.188182 8.059901 8.122419 8.014624 30 C 6.522577 6.986211 6.954597 6.993418 6.784742 31 C 10.025056 10.329519 10.259665 10.451121 10.412579 32 H 5.674490 6.334186 7.027775 6.648226 5.808929 33 H 5.513057 6.106212 5.992854 4.903422 3.913662 34 H 1.081342 2.107771 3.395411 3.849238 3.427165 35 H 3.306562 2.183860 1.088532 2.159741 3.324193 36 H 3.478513 4.394595 4.396772 3.719322 2.719643 37 H 5.620069 6.450079 7.282295 7.662445 7.171562 38 H 7.203521 7.829546 8.379989 8.758446 8.435591 39 H 9.219860 9.675733 9.982466 10.343348 10.170750 40 H 8.326849 8.610571 8.305114 8.274146 8.233622 41 H 5.991896 6.443284 6.268179 6.159276 5.936002 42 H 4.302712 5.234419 5.254712 4.245641 2.946231 43 H 4.681946 5.872622 6.284521 5.531757 4.203751 21 22 23 24 25 21 C 0.000000 22 C 1.477255 0.000000 23 C 3.890003 2.424678 0.000000 24 C 3.615336 2.219675 1.365182 0.000000 25 C 4.863880 3.588232 2.539240 1.474590 0.000000 26 C 6.102623 4.727355 3.024362 2.507712 1.399354 27 C 7.282758 5.975573 4.406728 3.776981 2.419869 28 C 7.446820 6.307002 5.212060 4.269419 2.794953 29 C 6.477545 5.512164 4.953661 3.762125 2.419948 30 C 5.119109 4.128083 3.772789 2.484269 1.398534 31 C 8.822480 7.723045 6.622288 5.703227 4.228772 32 H 6.335023 7.344147 9.050026 9.480115 10.913597 33 H 5.012505 6.459766 8.787772 8.610683 9.787524 34 H 2.955726 3.079469 4.328056 4.706929 6.043270 35 H 4.917555 5.358837 6.829283 6.408730 7.115730 36 H 1.084771 2.124869 4.474680 3.906220 4.937282 37 H 4.931772 3.482967 1.079524 2.208583 2.944571 38 H 6.307001 4.852957 2.724893 2.737135 2.160383 39 H 8.228444 6.869847 5.065376 4.650505 3.402116 40 H 6.931004 6.143723 5.894691 4.629176 3.402329 41 H 4.456343 3.724967 4.038412 2.673279 2.143230 42 H 2.760396 4.149113 6.476621 6.207026 7.350414 43 H 3.056169 4.070809 6.033957 6.082287 7.353940 26 27 28 29 30 26 C 0.000000 27 C 1.383323 0.000000 28 C 2.406359 1.398417 0.000000 29 C 2.783094 2.420635 1.397375 0.000000 30 C 2.408769 2.783125 2.406345 1.384309 0.000000 31 C 3.717129 2.452592 1.433820 2.452814 3.718035 32 H 11.927942 13.249872 13.646637 12.779218 11.404441 33 H 11.074658 12.195090 12.176767 11.025814 9.778125 34 H 6.953241 8.230092 8.695546 7.995349 6.673963 35 H 8.189071 9.046689 8.964008 7.999774 7.020509 36 H 6.267456 7.326199 7.301769 6.203017 4.914270 37 H 2.912397 4.248043 5.289798 5.314794 4.315839 38 H 1.083707 2.128682 3.382123 3.866726 3.397251 39 H 2.144598 1.083734 2.154887 3.402383 3.866854 40 H 3.866950 3.402509 2.153803 1.083861 2.145810 41 H 3.386651 3.865610 3.390659 2.144076 1.082537 42 H 8.629366 9.737310 9.745660 8.639996 7.374680 43 H 8.477288 9.682370 9.907770 8.973118 7.660569 31 32 33 34 35 31 C 0.000000 32 H 15.057721 0.000000 33 H 13.463701 4.165736 0.000000 34 H 10.086257 5.612549 6.081584 0.000000 35 H 10.083339 8.054636 6.986380 4.187578 0.000000 36 H 8.615807 6.905223 4.886443 3.964773 5.170001 37 H 6.629266 9.735216 9.760378 5.036776 7.645471 38 H 4.579388 11.774071 11.295364 6.831735 8.523563 39 H 2.673244 14.054802 13.176950 9.000078 9.936513 40 H 2.673672 13.258617 11.199697 8.616223 8.188410 41 H 4.594151 10.785290 8.888614 6.290017 6.382783 42 H 11.047967 5.198192 2.576391 4.787891 6.241666 43 H 11.262669 4.796231 3.547276 4.770339 7.309735 36 37 38 39 40 36 H 0.000000 37 H 5.545426 0.000000 38 H 6.630586 2.243991 0.000000 39 H 8.329607 4.694871 2.451271 0.000000 40 H 6.512114 6.336588 4.950561 4.297227 0.000000 41 H 4.096240 4.789190 4.289475 4.949344 2.475936 42 H 2.497048 7.478817 8.878879 10.713598 8.887322 43 H 3.191499 6.906033 8.539691 10.565688 9.388710 41 42 43 41 H 0.000000 42 H 6.537568 0.000000 43 H 7.006817 1.775231 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3198501 0.0637478 0.0616061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.1452439927 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-980.chk" B after Tr= 0.000058 -0.000154 0.000081 Rot= 1.000000 0.000003 -0.000006 -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 4.55D-15 for 2303. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1029 315. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 2303. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2001 1914. Error on total polarization charges = 0.00951 SCF Done: E(RCAM-B3LYP) = -1754.11767135 A.U. after 6 cycles NFock= 6 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 0.000000406 -0.000004631 0.000005679 2 9 0.000017184 0.000011709 0.000003375 3 9 0.000018103 0.000002936 -0.000006213 4 8 0.000001397 -0.000005393 -0.000009024 5 1 -0.000003591 0.000001285 0.000002673 6 7 0.000009215 -0.000000294 0.000014869 7 7 0.000000591 0.000005002 -0.000010004 8 7 -0.000001740 0.000008953 0.000019049 9 7 0.000002744 0.000002382 -0.000002625 10 7 -0.000013095 0.000023999 0.000051261 11 6 -0.000005672 -0.000009751 -0.000007600 12 6 -0.000002242 0.000001851 -0.000024036 13 6 0.000018916 -0.000001762 -0.000004879 14 6 -0.000021432 0.000007946 0.000015363 15 6 0.000016665 -0.000010642 -0.000022142 16 6 0.000003824 0.000008028 0.000002120 17 6 -0.000025368 -0.000020278 -0.000007033 18 6 0.000009411 0.000013911 0.000004608 19 6 0.000008340 -0.000001443 0.000000045 20 6 -0.000026393 -0.000008568 0.000009284 21 6 0.000006560 0.000006850 0.000008229 22 6 -0.000001012 0.000007791 -0.000003712 23 6 -0.000004662 -0.000004126 -0.000005357 24 6 -0.000001106 -0.000004803 0.000003539 25 6 -0.000001332 -0.000006232 -0.000000824 26 6 -0.000005251 -0.000002726 0.000000483 27 6 -0.000003123 -0.000006151 0.000001635 28 6 0.000002299 0.000004961 -0.000000429 29 6 0.000003083 0.000001716 -0.000005631 30 6 0.000003522 0.000010451 0.000007425 31 6 0.000010051 -0.000029368 -0.000054429 32 1 -0.000000326 -0.000000962 0.000001932 33 1 -0.000000965 -0.000001937 0.000006466 34 1 0.000001266 0.000000764 -0.000000427 35 1 -0.000001530 -0.000002174 -0.000000032 36 1 -0.000003175 -0.000002832 0.000003171 37 1 -0.000000992 0.000003384 0.000001587 38 1 -0.000002980 0.000003028 -0.000000263 39 1 -0.000001099 0.000000027 -0.000001847 40 1 0.000000402 -0.000000735 -0.000000093 41 1 -0.000001038 -0.000001831 0.000001060 42 1 -0.000000579 -0.000001464 0.000001551 43 1 -0.000005274 0.000001129 0.000001198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054429 RMS 0.000010892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058122 RMS 0.000005218 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= -2.68D-08 DEPred=-2.35D-08 R= 1.14D+00 Trust test= 1.14D+00 RLast= 2.21D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00140 0.00297 0.00665 0.01063 0.01144 Eigenvalues --- 0.01447 0.01519 0.01618 0.01721 0.01803 Eigenvalues --- 0.01820 0.01856 0.01994 0.02061 0.02107 Eigenvalues --- 0.02119 0.02137 0.02171 0.02177 0.02207 Eigenvalues --- 0.02209 0.02228 0.02235 0.02239 0.02342 Eigenvalues --- 0.02395 0.02474 0.02502 0.02524 0.02539 Eigenvalues --- 0.02644 0.02976 0.03526 0.03685 0.04722 Eigenvalues --- 0.05462 0.05641 0.05851 0.06570 0.06799 Eigenvalues --- 0.08595 0.09040 0.09259 0.11016 0.12852 Eigenvalues --- 0.13213 0.15492 0.15851 0.15980 0.15997 Eigenvalues --- 0.16000 0.16002 0.16008 0.16084 0.16193 Eigenvalues --- 0.16667 0.17722 0.17846 0.20354 0.21151 Eigenvalues --- 0.22030 0.22818 0.22952 0.23288 0.23501 Eigenvalues --- 0.23841 0.24158 0.24288 0.24691 0.24986 Eigenvalues --- 0.24996 0.25098 0.25755 0.25945 0.27605 Eigenvalues --- 0.29342 0.30294 0.30907 0.31356 0.32616 Eigenvalues --- 0.33265 0.33581 0.34429 0.34987 0.35023 Eigenvalues --- 0.35254 0.35300 0.35363 0.35414 0.35471 Eigenvalues --- 0.35476 0.35591 0.35679 0.35812 0.35919 Eigenvalues --- 0.35968 0.36159 0.36512 0.40389 0.42167 Eigenvalues --- 0.42742 0.43575 0.45990 0.46220 0.46411 Eigenvalues --- 0.47056 0.47442 0.48128 0.49393 0.49629 Eigenvalues --- 0.49965 0.50756 0.51875 0.52384 0.53972 Eigenvalues --- 0.54858 0.56123 0.57159 0.58705 0.61583 Eigenvalues --- 0.65038 0.65760 1.50721 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-3.04510633D-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: 1.83376 -0.77705 -0.05670 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00073527 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29554 0.00001 -0.00002 0.00002 -0.00000 3.29554 R2 3.24121 -0.00000 0.00001 -0.00001 0.00001 3.24121 R3 2.54035 -0.00002 -0.00001 -0.00003 -0.00004 2.54032 R4 2.55825 0.00002 0.00001 0.00002 0.00003 2.55828 R5 1.85475 -0.00000 0.00003 -0.00001 0.00003 1.85478 R6 2.60676 0.00000 -0.00004 0.00002 -0.00002 2.60675 R7 2.55790 0.00000 -0.00003 0.00001 -0.00002 2.55788 R8 2.49627 -0.00001 -0.00003 -0.00000 -0.00003 2.49623 R9 2.56059 0.00001 0.00001 0.00000 0.00002 2.56060 R10 2.49281 -0.00000 0.00001 -0.00000 0.00001 2.49282 R11 2.53193 0.00001 0.00003 0.00001 0.00004 2.53196 R12 2.74690 0.00000 -0.00001 0.00001 0.00000 2.74691 R13 2.45478 0.00000 -0.00000 0.00000 0.00000 2.45478 R14 2.60327 0.00001 0.00000 0.00001 0.00001 2.60327 R15 2.18719 0.00006 -0.00001 0.00003 0.00001 2.18721 R16 2.04198 -0.00000 -0.00000 -0.00000 -0.00000 2.04198 R17 2.04067 -0.00000 -0.00000 -0.00000 -0.00000 2.04067 R18 2.86514 0.00001 0.00001 0.00003 0.00004 2.86519 R19 2.05081 -0.00000 -0.00000 -0.00000 -0.00000 2.05081 R20 2.06510 -0.00000 -0.00000 -0.00001 -0.00001 2.06509 R21 2.95867 -0.00001 0.00004 -0.00008 -0.00004 2.95863 R22 2.77470 0.00000 -0.00000 0.00002 0.00001 2.77471 R23 2.79619 -0.00000 0.00001 0.00000 0.00002 2.79621 R24 2.77769 -0.00001 -0.00003 -0.00000 -0.00003 2.77767 R25 2.98450 0.00001 0.00000 0.00003 0.00004 2.98454 R26 2.53985 0.00000 0.00001 -0.00000 0.00001 2.53986 R27 2.04344 -0.00000 -0.00001 0.00000 -0.00000 2.04344 R28 2.73499 0.00001 -0.00001 0.00003 0.00002 2.73501 R29 2.54663 -0.00000 0.00000 -0.00001 -0.00001 2.54663 R30 2.05703 0.00000 0.00000 0.00000 0.00000 2.05703 R31 2.51745 -0.00001 0.00001 -0.00002 -0.00000 2.51745 R32 2.79161 0.00000 -0.00000 0.00000 0.00000 2.79161 R33 2.04992 -0.00000 -0.00000 -0.00000 -0.00001 2.04991 R34 2.57982 -0.00000 0.00000 -0.00000 0.00000 2.57982 R35 2.04001 -0.00000 0.00000 -0.00000 -0.00000 2.04000 R36 2.78657 0.00000 -0.00000 0.00000 0.00000 2.78657 R37 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R38 2.64285 0.00001 0.00001 0.00001 0.00002 2.64287 R39 2.61410 -0.00000 -0.00001 -0.00000 -0.00002 2.61408 R40 2.04791 -0.00000 0.00000 -0.00000 -0.00000 2.04791 R41 2.64263 0.00000 0.00001 0.00000 0.00001 2.64264 R42 2.04796 -0.00000 0.00000 -0.00000 0.00000 2.04796 R43 2.64066 0.00000 -0.00000 0.00001 0.00000 2.64066 R44 2.70953 -0.00000 0.00000 -0.00001 -0.00000 2.70952 R45 2.61597 -0.00001 -0.00001 -0.00001 -0.00002 2.61595 R46 2.04820 -0.00000 0.00001 -0.00000 0.00001 2.04821 R47 2.04570 -0.00000 -0.00000 -0.00000 -0.00001 2.04569 A1 1.55341 0.00000 0.00002 -0.00000 0.00002 1.55342 A2 1.86992 0.00000 -0.00001 0.00002 0.00001 1.86993 A3 1.79669 0.00001 0.00001 0.00000 0.00002 1.79671 A4 1.79593 0.00001 -0.00002 0.00004 0.00001 1.79594 A5 1.90762 -0.00001 0.00001 -0.00004 -0.00003 1.90759 A6 2.09491 0.00000 -0.00002 0.00001 -0.00000 2.09491 A7 2.28053 0.00001 0.00001 0.00003 0.00004 2.28057 A8 1.95509 0.00000 0.00000 0.00000 0.00000 1.95509 A9 1.99821 -0.00001 0.00002 -0.00002 -0.00001 1.99820 A10 2.15912 0.00001 0.00001 0.00001 0.00003 2.15915 A11 2.12586 0.00000 -0.00003 0.00001 -0.00002 2.12584 A12 1.92629 0.00000 -0.00001 0.00002 0.00001 1.92630 A13 2.21170 0.00001 -0.00001 0.00002 0.00001 2.21171 A14 2.14519 -0.00001 0.00002 -0.00004 -0.00002 2.14517 A15 1.93156 -0.00000 0.00001 0.00002 0.00003 1.93159 A16 1.88907 0.00000 -0.00001 0.00001 -0.00000 1.88906 A17 1.90167 0.00000 -0.00000 0.00001 0.00001 1.90168 A18 1.96076 -0.00000 0.00001 -0.00001 -0.00000 1.96076 A19 1.87439 -0.00000 -0.00001 -0.00003 -0.00004 1.87435 A20 1.90564 0.00000 0.00001 -0.00000 0.00000 1.90565 A21 1.97084 0.00000 0.00003 -0.00001 0.00002 1.97086 A22 2.00658 -0.00000 0.00001 -0.00002 -0.00001 2.00657 A23 2.00571 0.00000 -0.00002 0.00003 0.00001 2.00572 A24 2.12763 -0.00000 -0.00001 -0.00001 -0.00001 2.12762 A25 2.10748 -0.00000 -0.00003 -0.00000 -0.00003 2.10745 A26 2.03320 0.00000 -0.00000 0.00002 0.00002 2.03321 A27 2.15105 -0.00000 0.00002 0.00005 0.00006 2.15112 A28 1.94518 0.00000 0.00001 -0.00002 -0.00001 1.94517 A29 2.08112 0.00000 -0.00001 -0.00002 -0.00003 2.08109 A30 2.10316 -0.00000 -0.00001 -0.00002 -0.00003 2.10313 A31 2.10088 0.00000 -0.00003 0.00002 -0.00001 2.10087 A32 2.08240 -0.00000 0.00001 -0.00002 -0.00000 2.08239 A33 2.09982 0.00000 0.00002 0.00000 0.00002 2.09983 A34 2.10810 0.00001 0.00001 0.00002 0.00003 2.10813 A35 2.07266 -0.00000 -0.00004 0.00000 -0.00004 2.07263 A36 2.08608 -0.00001 0.00004 -0.00003 0.00001 2.08609 A37 2.03048 0.00000 0.00002 -0.00001 0.00000 2.03048 A38 2.06325 -0.00001 -0.00003 -0.00001 -0.00004 2.06320 A39 2.17366 0.00000 0.00002 0.00003 0.00004 2.17370 A40 2.13450 -0.00000 -0.00002 0.00001 -0.00001 2.13450 A41 2.05491 -0.00000 -0.00000 0.00002 0.00002 2.05493 A42 2.11603 -0.00000 -0.00002 0.00000 -0.00001 2.11602 A43 2.10397 0.00000 0.00001 -0.00001 -0.00000 2.10397 A44 2.18899 0.00000 -0.00003 0.00002 -0.00001 2.18899 A45 2.02699 0.00000 0.00001 0.00002 0.00003 2.02702 A46 2.14801 0.00000 0.00004 -0.00001 0.00003 2.14804 A47 1.93090 0.00000 0.00002 0.00002 0.00004 1.93094 A48 1.93982 -0.00000 -0.00002 -0.00002 -0.00004 1.93978 A49 1.98897 -0.00000 -0.00000 -0.00001 -0.00001 1.98896 A50 2.19511 0.00000 -0.00000 0.00001 0.00001 2.19512 A51 2.09883 0.00000 0.00001 -0.00001 0.00000 2.09883 A52 1.93399 -0.00000 -0.00002 0.00001 -0.00002 1.93397 A53 2.10040 0.00000 0.00002 0.00001 0.00004 2.10043 A54 2.24878 -0.00000 0.00000 -0.00002 -0.00002 2.24877 A55 1.99327 0.00000 0.00001 -0.00000 0.00001 1.99328 A56 2.07751 0.00000 0.00000 0.00000 0.00000 2.07751 A57 2.21241 -0.00000 -0.00001 -0.00000 -0.00001 2.21239 A58 2.12049 -0.00000 -0.00000 -0.00000 -0.00001 2.12048 A59 2.08853 -0.00000 -0.00000 -0.00000 -0.00000 2.08853 A60 2.07417 0.00000 0.00001 0.00000 0.00001 2.07418 A61 2.10884 -0.00000 -0.00000 -0.00000 -0.00000 2.10884 A62 2.10132 0.00000 -0.00001 0.00001 -0.00000 2.10132 A63 2.07302 -0.00000 0.00001 -0.00000 0.00001 2.07303 A64 2.09051 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A65 2.09906 0.00000 0.00001 -0.00000 0.00001 2.09906 A66 2.09362 0.00000 -0.00001 0.00001 -0.00000 2.09362 A67 2.09355 0.00000 -0.00001 0.00001 0.00000 2.09355 A68 2.09403 -0.00000 -0.00000 -0.00001 -0.00001 2.09402 A69 2.09561 0.00000 0.00001 -0.00000 0.00000 2.09561 A70 2.09056 -0.00000 0.00001 -0.00001 0.00000 2.09056 A71 2.09321 0.00000 -0.00001 0.00001 -0.00001 2.09321 A72 2.09942 0.00000 -0.00000 0.00000 0.00000 2.09942 A73 2.10875 -0.00000 -0.00001 0.00000 -0.00001 2.10874 A74 2.07607 -0.00000 -0.00001 -0.00000 -0.00001 2.07606 A75 2.09837 0.00000 0.00002 -0.00000 0.00002 2.09839 A76 3.14133 0.00001 -0.00002 0.00004 0.00002 3.14135 A77 3.14185 0.00000 -0.00018 0.00017 -0.00001 3.14184 D1 0.00956 0.00000 -0.00009 0.00017 0.00008 0.00963 D2 3.12607 0.00000 -0.00006 0.00010 0.00005 3.12611 D3 -0.00831 -0.00000 0.00010 -0.00017 -0.00008 -0.00838 D4 3.13864 -0.00000 0.00012 -0.00006 0.00007 3.13871 D5 -0.81224 -0.00000 0.00017 -0.00007 0.00010 -0.81214 D6 1.73741 -0.00001 0.00021 -0.00013 0.00009 1.73750 D7 2.95847 0.00000 0.00020 -0.00009 0.00011 2.95858 D8 -0.00827 -0.00000 0.00011 -0.00014 -0.00004 -0.00831 D9 3.13389 -0.00000 0.00003 -0.00005 -0.00001 3.13388 D10 0.00787 0.00000 -0.00014 0.00019 0.00006 0.00793 D11 -3.13075 0.00000 -0.00004 0.00002 -0.00002 -3.13078 D12 0.00008 0.00000 -0.00005 0.00009 0.00003 0.00011 D13 3.12653 0.00000 -0.00021 0.00017 -0.00003 3.12650 D14 0.00518 0.00000 -0.00003 0.00003 0.00000 0.00519 D15 -3.13697 -0.00000 0.00004 -0.00006 -0.00002 -3.13699 D16 -0.00529 -0.00000 0.00013 -0.00019 -0.00006 -0.00535 D17 3.13347 -0.00000 0.00003 -0.00002 0.00002 3.13348 D18 -3.12960 -0.00001 0.00030 -0.00028 0.00002 -3.12958 D19 0.00915 -0.00000 0.00021 -0.00011 0.00010 0.00925 D20 -0.87281 0.00000 -0.00010 0.00005 -0.00005 -0.87286 D21 -3.02848 0.00000 -0.00011 0.00004 -0.00006 -3.02854 D22 1.18437 -0.00000 -0.00011 0.00004 -0.00007 1.18430 D23 2.24995 0.00000 -0.00029 0.00015 -0.00014 2.24981 D24 0.09428 0.00000 -0.00030 0.00015 -0.00015 0.09413 D25 -1.97606 -0.00000 -0.00030 0.00014 -0.00016 -1.97622 D26 -0.00800 -0.00000 0.00006 -0.00011 -0.00006 -0.00805 D27 -3.12603 -0.00000 0.00002 -0.00005 -0.00003 -3.12606 D28 0.00137 -0.00000 0.00002 -0.00003 -0.00000 0.00136 D29 -3.14013 0.00000 -0.00006 0.00003 -0.00003 -3.14017 D30 1.14774 -0.00000 -0.00006 -0.00001 -0.00006 1.14768 D31 -1.35554 0.00000 -0.00011 0.00006 -0.00005 -1.35559 D32 -2.66381 -0.00000 -0.00008 0.00003 -0.00006 -2.66387 D33 -3.02170 -0.00000 -0.00006 0.00001 -0.00005 -3.02174 D34 0.75820 0.00000 -0.00011 0.00008 -0.00003 0.75817 D35 -0.55006 -0.00000 -0.00009 0.00004 -0.00004 -0.55011 D36 -0.92605 -0.00000 -0.00005 -0.00002 -0.00007 -0.92612 D37 2.85385 0.00000 -0.00011 0.00005 -0.00006 2.85379 D38 1.54559 -0.00000 -0.00008 0.00002 -0.00007 1.54552 D39 -0.03996 0.00000 -0.00002 0.00009 0.00007 -0.03989 D40 -2.56405 0.00000 -0.00005 0.00000 -0.00005 -2.56410 D41 2.45141 0.00000 0.00004 0.00002 0.00007 2.45147 D42 -0.07269 -0.00000 0.00000 -0.00006 -0.00006 -0.07274 D43 0.09954 -0.00000 0.00004 -0.00001 0.00003 0.09957 D44 2.67140 0.00000 -0.00004 0.00003 -0.00002 2.67138 D45 -2.35968 -0.00000 0.00006 -0.00004 0.00002 -2.35966 D46 0.21217 -0.00000 -0.00003 0.00001 -0.00002 0.21215 D47 -2.85895 0.00000 -0.00005 -0.00014 -0.00020 -2.85915 D48 0.29691 0.00000 -0.00003 -0.00012 -0.00015 0.29676 D49 -0.26452 0.00000 -0.00002 -0.00005 -0.00007 -0.26459 D50 2.89134 0.00000 0.00000 -0.00002 -0.00002 2.89132 D51 2.31271 -0.00000 -0.00004 -0.00016 -0.00020 2.31251 D52 -0.81462 -0.00000 -0.00002 -0.00014 -0.00015 -0.81477 D53 0.04358 0.00000 0.00014 0.00011 0.00025 0.04382 D54 3.04896 0.00000 0.00009 0.00016 0.00025 3.04921 D55 -2.50754 0.00000 0.00011 0.00002 0.00012 -2.50741 D56 0.49784 0.00000 0.00006 0.00006 0.00013 0.49797 D57 1.20651 0.00000 0.00013 0.00013 0.00026 1.20676 D58 -2.07130 0.00000 0.00008 0.00018 0.00026 -2.07104 D59 -0.21089 0.00000 0.00003 0.00004 0.00007 -0.21082 D60 -2.56430 0.00000 -0.00000 0.00005 0.00005 -2.56425 D61 2.31469 -0.00000 0.00001 -0.00008 -0.00007 2.31462 D62 -0.03873 -0.00000 -0.00002 -0.00007 -0.00009 -0.03882 D63 3.13406 0.00000 -0.00001 0.00003 0.00003 3.13409 D64 -0.20315 -0.00000 0.00005 -0.00001 0.00004 -0.20311 D65 -0.02194 0.00000 -0.00003 0.00001 -0.00002 -0.02196 D66 2.92403 -0.00000 0.00003 -0.00004 -0.00001 2.92402 D67 -2.84477 0.00000 -0.00006 0.00002 -0.00004 -2.84481 D68 0.47815 -0.00000 -0.00010 0.00003 -0.00006 0.47809 D69 0.48847 0.00000 -0.00012 0.00007 -0.00005 0.48841 D70 -2.47180 -0.00000 -0.00016 0.00008 -0.00008 -2.47188 D71 -0.26087 -0.00000 0.00017 -0.00006 0.00011 -0.26075 D72 2.68659 -0.00000 0.00021 -0.00008 0.00013 2.68673 D73 2.75835 0.00000 -0.00018 0.00004 -0.00015 2.75820 D74 -0.24221 -0.00000 -0.00014 -0.00002 -0.00016 -0.24237 D75 -0.09768 0.00000 -0.00034 0.00001 -0.00033 -0.09802 D76 3.01737 0.00000 -0.00030 -0.00006 -0.00036 3.01701 D77 1.23985 -0.00000 -0.00031 -0.00005 -0.00036 1.23949 D78 -1.92828 -0.00000 -0.00028 -0.00011 -0.00039 -1.92867 D79 -2.69335 -0.00000 -0.00026 -0.00004 -0.00031 -2.69366 D80 0.42170 -0.00000 -0.00023 -0.00011 -0.00034 0.42136 D81 0.00585 0.00000 -0.00009 0.00015 0.00006 0.00591 D82 -3.13584 0.00000 0.00000 0.00009 0.00009 -3.13575 D83 3.14151 -0.00000 -0.00012 0.00002 -0.00009 3.14141 D84 -0.00019 -0.00000 -0.00003 -0.00004 -0.00006 -0.00025 D85 -3.12876 -0.00000 -0.00070 -0.00017 -0.00087 -3.12963 D86 0.01287 -0.00000 -0.00070 -0.00017 -0.00088 0.01199 D87 0.01294 -0.00000 -0.00079 -0.00011 -0.00090 0.01203 D88 -3.12862 -0.00000 -0.00080 -0.00011 -0.00091 -3.12953 D89 -3.14085 -0.00000 -0.00005 -0.00001 -0.00006 -3.14091 D90 0.00169 -0.00000 -0.00010 -0.00002 -0.00012 0.00158 D91 0.00070 -0.00000 -0.00004 -0.00001 -0.00005 0.00065 D92 -3.13994 -0.00000 -0.00009 -0.00002 -0.00011 -3.14004 D93 3.14124 0.00000 0.00004 0.00001 0.00005 3.14129 D94 -0.00025 0.00000 0.00004 0.00000 0.00004 -0.00020 D95 -0.00032 0.00000 0.00004 0.00000 0.00004 -0.00028 D96 3.14138 0.00000 0.00003 0.00000 0.00004 3.14141 D97 -0.00057 0.00000 0.00002 0.00001 0.00003 -0.00054 D98 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 D99 3.14009 0.00000 0.00007 0.00002 0.00008 3.14017 D100 -0.00097 0.00000 0.00005 0.00001 0.00005 -0.00092 D101 0.00005 -0.00000 0.00001 -0.00000 0.00001 0.00006 D102 -3.14114 -0.00000 0.00001 -0.00001 0.00000 -3.14114 D103 3.14110 0.00000 0.00004 0.00000 0.00004 3.14114 D104 -0.00008 0.00000 0.00003 -0.00000 0.00003 -0.00005 D105 0.00033 -0.00000 -0.00002 0.00000 -0.00002 0.00031 D106 -3.14155 -0.00000 -0.00002 0.00000 -0.00001 -3.14157 D107 3.14152 0.00000 -0.00002 0.00001 -0.00001 3.14150 D108 -0.00037 0.00000 -0.00001 0.00001 -0.00001 -0.00038 D109 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00020 D110 3.14129 0.00000 -0.00000 0.00000 0.00000 3.14129 D111 -3.14149 -0.00000 -0.00001 -0.00000 -0.00001 -3.14150 D112 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.000058 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.004131 0.000006 NO RMS Displacement 0.000735 0.000004 NO Predicted change in Energy=-1.521195D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.719036 5.281632 7.311513 2 9 0 -1.128163 7.886946 3.769964 3 9 0 3.830138 9.716810 3.941927 4 8 0 3.136982 5.679754 4.876841 5 1 0 3.378414 5.429846 3.958903 6 7 0 5.330674 7.395397 0.972472 7 7 0 4.505323 5.994787 2.524771 8 7 0 5.001255 7.110123 3.113103 9 7 0 2.014048 7.548284 8.470755 10 7 0 -0.437613 9.368836 15.443003 11 6 0 4.723189 6.216387 1.242756 12 6 0 5.483443 7.930968 2.170276 13 6 0 4.931803 7.263147 4.556958 14 6 0 3.526649 6.990669 5.057094 15 6 0 2.379135 8.046479 4.916712 16 6 0 1.041508 7.524085 4.559871 17 6 0 0.087170 8.353843 4.104715 18 6 0 0.280864 9.784872 4.201316 19 6 0 1.556913 10.217911 4.185570 20 6 0 2.589151 9.398367 4.379281 21 6 0 3.033334 7.618891 6.289134 22 6 0 2.283433 6.930988 7.359984 23 6 0 1.078527 5.485947 8.889434 24 6 0 1.328026 6.744856 9.354860 25 6 0 0.941292 7.293028 10.668010 26 6 0 0.256071 6.518257 11.610559 27 6 0 -0.100742 7.046835 12.838096 28 6 0 0.225997 8.371384 13.145346 29 6 0 0.910619 9.155363 12.212968 30 6 0 1.262344 8.616211 10.987452 31 6 0 -0.141247 8.923480 14.416627 32 1 0 4.433900 5.503093 0.484369 33 1 0 5.925322 8.889796 2.397270 34 1 0 0.835206 6.469619 4.681674 35 1 0 -0.578256 10.404722 4.451526 36 1 0 3.639432 8.423830 6.690931 37 1 0 0.564930 4.672444 9.379128 38 1 0 -0.004075 5.489620 11.389993 39 1 0 -0.631330 6.438635 13.561320 40 1 0 1.163719 10.181924 12.451453 41 1 0 1.792558 9.217097 10.259655 42 1 0 5.273148 8.261897 4.809413 43 1 0 5.592871 6.528933 5.023999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.238013 0.000000 3 F 5.956649 5.287979 0.000000 4 O 2.845470 4.928320 4.201471 0.000000 5 H 3.743727 5.136368 4.310732 0.981506 0.000000 6 N 7.595747 7.055789 4.056875 4.795813 4.073510 7 N 5.584343 6.071816 4.039513 2.739314 1.909403 8 N 5.634091 6.213267 2.975447 2.938068 2.484416 9 N 2.562924 5.664417 5.339567 4.203403 5.167792 10 N 9.352941 11.786972 12.272308 11.748652 12.726439 11 C 6.835826 6.589073 4.509549 4.001326 3.131218 12 C 6.900874 6.802520 3.010215 4.230762 3.726386 13 C 4.672884 6.142611 2.759056 2.414714 2.476223 14 C 3.357183 4.911954 2.961005 1.379430 1.914200 15 C 3.716877 3.693457 2.417772 2.485419 2.960190 16 C 3.613748 2.337326 3.600883 2.809456 3.195016 17 C 4.731281 1.344279 3.986727 4.128957 4.404918 18 C 5.658696 2.402820 3.559391 5.046359 5.349750 19 C 5.845054 3.579911 2.340516 4.854827 5.127846 20 C 5.128605 4.058828 1.353784 3.791539 4.068023 21 C 2.869742 4.871974 3.247390 2.401159 3.215738 22 C 1.743923 5.043916 4.672924 2.908630 3.875533 23 C 1.715176 6.069863 7.067488 4.513944 5.440841 24 C 2.543458 6.207117 6.662802 4.945646 5.920278 25 C 3.989570 7.226231 7.711053 6.400105 7.377202 26 C 4.706518 8.078635 9.045033 7.371953 8.335556 27 C 6.080350 9.164736 10.085753 8.702490 9.672602 28 C 6.768260 9.485053 9.975115 9.169890 10.147961 29 C 6.299491 8.777803 8.789137 8.417559 9.386110 30 C 4.984026 7.637963 7.579202 7.033961 8.001948 31 C 8.197948 10.742432 11.230344 10.596040 11.574000 32 H 7.350471 6.885814 5.484036 4.583341 3.632052 33 H 7.406853 7.255457 2.731248 4.922142 4.571290 34 H 3.018033 2.587441 4.478961 2.441341 2.841026 35 H 6.301042 2.665731 4.490751 6.025713 6.375524 36 H 3.734494 5.616961 3.043877 3.327661 4.061532 37 H 2.445016 6.682986 8.103726 5.282112 6.153713 38 H 4.432422 8.066944 9.383177 7.233500 8.164918 39 H 6.776648 9.910353 11.098822 9.497170 10.454764 40 H 7.123217 9.267572 8.929622 9.029841 9.980506 41 H 4.917807 7.239890 6.656961 6.579890 7.520484 42 H 5.270123 6.495986 2.225215 3.351898 3.511966 43 H 4.668519 6.970588 3.800088 2.602720 2.691885 6 7 8 9 10 6 N 0.000000 7 N 2.247786 0.000000 8 N 2.184537 1.355012 0.000000 9 N 8.200466 6.631330 6.149782 0.000000 10 N 15.702353 14.237190 13.664168 7.611655 0.000000 11 C 1.353572 1.319141 2.091479 7.833095 15.434340 12 C 1.320950 2.197995 1.339857 7.202721 14.604508 13 C 3.609034 2.433189 1.453601 4.890032 12.319519 14 C 4.483575 2.891755 2.442914 3.775180 11.368297 15 C 4.969157 3.801513 3.317421 3.607313 10.976589 16 C 5.593116 4.298652 4.236048 4.030066 11.137031 17 C 6.182549 5.251805 5.165110 4.839844 11.395718 18 C 6.452566 5.917906 5.533586 5.121949 11.272304 19 C 5.703670 5.411668 4.761514 5.069388 11.464244 20 C 4.809801 4.323804 3.557739 4.526998 11.470315 21 C 5.796086 4.356019 3.770772 2.409025 9.945004 22 C 7.092367 5.403014 5.045259 1.299013 8.870310 23 C 9.187221 7.246433 7.168803 2.302981 7.766903 24 C 9.311758 7.570201 7.251590 1.377593 6.860629 25 C 10.643336 8.983323 8.578657 2.458432 5.386179 26 C 11.819047 10.043990 9.750581 3.742968 4.826450 27 C 13.054302 11.344044 10.982252 4.878263 3.505811 28 C 13.235904 11.694335 11.182118 5.072122 2.591239 29 C 12.205864 10.806124 10.184490 4.219528 3.506627 30 C 10.878489 9.434286 8.846079 2.835364 4.827861 31 C 14.595283 13.099012 12.550030 6.472237 1.157421 32 H 2.150177 2.100024 3.132839 8.591906 16.199887 33 H 2.148693 3.227031 2.129214 7.347445 14.522658 34 H 5.901226 4.283393 4.497401 4.112216 11.217475 35 H 7.488345 7.000192 6.616396 5.570770 11.041079 36 H 6.051343 4.899685 4.047374 2.564416 9.701243 37 H 10.039853 8.016078 8.055204 3.345973 7.735100 38 H 11.858173 9.959018 9.807459 4.102787 5.627003 39 H 13.962090 12.181446 11.888739 5.843217 3.487741 40 H 12.525783 11.279958 10.553076 4.848203 3.489234 41 H 10.103892 8.807430 8.112230 2.456452 5.644802 42 H 3.933986 3.308918 2.068327 4.953424 12.120699 43 H 4.151431 2.777448 2.083102 5.072196 12.368809 11 12 13 14 15 11 C 0.000000 12 C 2.092384 0.000000 13 C 3.481833 2.539004 0.000000 14 C 4.071903 3.612053 1.516192 0.000000 15 C 4.726710 4.146442 2.694280 1.565641 0.000000 16 C 5.125243 5.060287 3.899038 2.589921 1.479688 17 C 5.852539 5.748099 4.986443 3.820378 2.450901 18 C 6.420391 5.884633 5.302529 4.367499 2.817187 19 C 5.890472 4.970830 4.500937 3.880014 2.434283 20 C 4.951455 3.925542 3.174704 2.671206 1.469878 21 C 5.503504 4.802647 2.594450 1.468314 1.579351 22 C 6.624466 6.178438 3.870549 2.617719 2.687574 23 C 8.502281 8.398125 6.064365 4.790023 4.902083 24 C 8.809805 8.384069 6.022932 4.833753 4.743017 25 C 10.212606 9.656582 7.298632 6.185295 5.975994 26 C 11.293256 10.883020 8.495330 7.339466 7.186825 27 C 12.586178 12.073409 9.692809 8.585168 8.360466 28 C 12.905054 12.177310 9.855618 8.844236 8.511873 29 C 11.979934 11.102501 8.852395 7.920609 7.524726 30 C 10.615824 9.799481 7.526418 6.552756 6.198846 31 C 14.301818 13.512784 11.211852 10.236703 9.867616 32 H 1.080568 3.136623 4.464490 4.893444 5.507861 33 H 3.150419 1.079876 2.880506 4.054008 4.431052 34 H 5.196797 5.481675 4.174607 2.767001 2.219335 35 H 7.479551 6.933091 6.343607 5.373334 3.811020 36 H 5.977453 4.907098 2.751590 2.176257 2.208754 37 H 9.266900 9.315433 7.002474 5.729391 5.881208 38 H 11.217916 11.003464 8.613864 7.404375 7.356669 39 H 13.433811 13.014353 10.616346 9.482372 9.293939 40 H 12.410890 11.376705 9.221755 8.393098 7.925255 41 H 9.944714 8.984142 6.796582 5.918674 5.501041 42 H 4.148206 2.668105 1.085243 2.174311 2.904003 43 H 3.892536 3.181417 1.092799 2.117444 3.555637 16 17 18 19 20 16 C 0.000000 17 C 1.344033 0.000000 18 C 2.412115 1.447305 0.000000 19 C 2.768112 2.375170 1.347617 0.000000 20 C 2.437365 2.725129 2.347179 1.332176 0.000000 21 C 2.639453 3.740551 4.077567 3.655093 2.647899 22 C 3.120060 4.176705 4.704479 4.626943 3.881496 23 C 4.785445 5.665787 6.410574 6.689295 6.158774 24 C 4.866335 5.629617 6.074312 6.231859 5.778231 25 C 6.113329 6.703110 6.961579 7.138344 6.833448 26 C 7.165250 7.728881 8.097424 8.397030 8.125865 27 C 8.370275 8.832639 9.068431 9.363213 9.182417 28 C 8.665642 9.041714 9.055200 9.244382 9.136909 29 C 7.826116 8.189277 8.060982 8.123166 8.015184 30 C 6.523443 6.987269 6.955625 6.994127 6.785286 31 C 10.025610 10.330159 10.260251 10.451499 10.412921 32 H 5.674720 6.334647 7.028302 6.648718 5.809182 33 H 5.513044 6.106279 5.992967 4.903560 3.913700 34 H 1.081340 2.107781 3.395430 3.849243 3.427146 35 H 3.306576 2.183844 1.088534 2.159763 3.324220 36 H 3.478529 4.394539 4.396657 3.719200 2.719657 37 H 5.619984 6.449836 7.281988 7.662198 7.171491 38 H 7.202975 7.828625 8.378989 8.757690 8.435236 39 H 9.219689 9.675310 9.981937 10.342921 10.170612 40 H 8.328031 8.612134 8.306734 8.275308 8.234426 41 H 5.993154 6.444908 6.269853 6.160493 5.936853 42 H 4.302723 5.234446 5.254725 4.245654 2.946255 43 H 4.681949 5.872659 6.284533 5.531769 4.203765 21 22 23 24 25 21 C 0.000000 22 C 1.477255 0.000000 23 C 3.890023 2.424698 0.000000 24 C 3.615341 2.219680 1.365183 0.000000 25 C 4.863885 3.588238 2.539234 1.474590 0.000000 26 C 6.102635 4.727360 3.024338 2.507711 1.399356 27 C 7.282760 5.975569 4.406697 3.776970 2.419860 28 C 7.446814 6.306996 5.212038 4.269408 2.794941 29 C 6.477536 5.512161 4.953654 3.762120 2.419944 30 C 5.119106 4.128090 3.772800 2.484279 1.398546 31 C 8.822475 7.723038 6.622262 5.703214 4.228758 32 H 6.335099 7.344213 9.050079 9.480192 10.913694 33 H 5.012524 6.459784 8.787821 8.610689 9.787510 34 H 2.955761 3.079540 4.328055 4.707154 6.043631 35 H 4.917443 5.358659 6.828931 6.408684 7.115922 36 H 1.084768 2.124839 4.474685 3.906158 4.937188 37 H 4.931798 3.482990 1.079523 2.208574 2.944542 38 H 6.307013 4.852958 2.724855 2.737129 2.160384 39 H 8.228454 6.869848 5.065347 4.650499 3.402112 40 H 6.931001 6.143728 5.894696 4.629181 3.402332 41 H 4.456324 3.724962 4.038419 2.673279 2.143233 42 H 2.760398 4.149112 6.476675 6.206972 7.350295 43 H 3.056109 4.070731 6.033963 6.082095 7.353630 26 27 28 29 30 26 C 0.000000 27 C 1.383313 0.000000 28 C 2.406357 1.398424 0.000000 29 C 2.783102 2.420646 1.397376 0.000000 30 C 2.408788 2.783133 2.406338 1.384299 0.000000 31 C 3.717119 2.452590 1.433818 2.452816 3.718027 32 H 11.927989 13.249931 13.646753 12.779382 11.404605 33 H 11.074715 12.195114 12.176707 11.025684 9.778008 34 H 6.953217 8.230213 8.696068 7.996205 6.674814 35 H 8.188558 9.046435 8.964586 8.001102 7.021746 36 H 6.267462 7.326163 7.301628 6.202778 4.914026 37 H 2.912337 4.247978 5.289748 5.314764 4.315831 38 H 1.083706 2.128677 3.382123 3.866733 3.397268 39 H 2.144594 1.083735 2.154892 3.402392 3.866864 40 H 3.866960 3.402520 2.153803 1.083865 2.145806 41 H 3.386661 3.865615 3.390658 2.144075 1.082533 42 H 8.629423 9.737291 9.745435 8.639593 7.374297 43 H 8.477282 9.682229 9.907282 8.972340 7.659827 31 32 33 34 35 31 C 0.000000 32 H 15.057850 0.000000 33 H 13.463631 4.165727 0.000000 34 H 10.086834 5.612676 6.081532 0.000000 35 H 10.084062 8.055185 6.986522 4.187587 0.000000 36 H 8.615659 6.905309 4.886506 3.964812 5.169890 37 H 6.629208 9.735278 9.760441 5.036761 7.645074 38 H 4.579381 11.774057 11.295486 6.831276 8.522338 39 H 2.673235 14.054836 13.177021 8.999989 9.935845 40 H 2.673674 13.258832 11.199511 8.617343 8.190418 41 H 4.594152 10.785487 8.888417 6.291187 6.384793 42 H 11.047712 5.198206 2.576436 4.787892 6.241691 43 H 11.262123 4.796228 3.547380 4.770333 7.309738 36 37 38 39 40 36 H 0.000000 37 H 5.545436 0.000000 38 H 6.630680 2.243908 0.000000 39 H 8.329625 4.694806 2.451273 0.000000 40 H 6.511809 6.336569 4.950571 4.297234 0.000000 41 H 4.095853 4.789183 4.289480 4.949351 2.475946 42 H 2.497070 7.478890 8.879112 10.713684 8.886770 43 H 3.191429 6.906076 8.540014 10.565731 9.387693 41 42 43 41 H 0.000000 42 H 6.536976 0.000000 43 H 7.005761 1.775228 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3198308 0.0637452 0.0616060 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.1293208983 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-980.chk" B after Tr= 0.000290 -0.000343 0.000218 Rot= 1.000000 0.000007 -0.000008 -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= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1920 36. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2466 1663. Error on total polarization charges = 0.00951 SCF Done: E(RCAM-B3LYP) = -1754.11767137 A.U. after 6 cycles NFock= 6 Conv=0.80D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005844 -0.000007932 0.000002643 2 9 0.000006317 0.000002728 0.000000101 3 9 0.000008266 -0.000003367 -0.000000856 4 8 0.000006480 -0.000016118 -0.000019716 5 1 -0.000006734 0.000005712 0.000013905 6 7 0.000006755 0.000006192 -0.000001380 7 7 0.000001062 0.000005304 -0.000007113 8 7 -0.000008760 0.000008674 0.000000382 9 7 -0.000000761 0.000002968 -0.000000052 10 7 -0.000008748 0.000016833 0.000036923 11 6 -0.000009331 -0.000020644 0.000006754 12 6 0.000005088 0.000000319 0.000004924 13 6 0.000007691 -0.000002848 -0.000002741 14 6 -0.000010091 0.000021202 0.000004986 15 6 0.000011478 -0.000014475 -0.000013826 16 6 -0.000000555 0.000013797 0.000001796 17 6 -0.000010181 -0.000012564 -0.000004327 18 6 0.000007315 0.000010328 0.000006343 19 6 0.000004341 -0.000000644 -0.000006301 20 6 -0.000009273 0.000000328 0.000006321 21 6 0.000003969 -0.000001282 0.000008334 22 6 0.000002775 0.000003906 -0.000001124 23 6 0.000004004 0.000000991 -0.000006034 24 6 -0.000003821 -0.000001058 0.000002486 25 6 0.000000568 0.000000985 -0.000000508 26 6 -0.000001316 -0.000001939 -0.000007480 27 6 -0.000004048 0.000002426 0.000009774 28 6 0.000000705 -0.000001788 -0.000000363 29 6 0.000001451 0.000007548 0.000002571 30 6 0.000000803 -0.000005768 -0.000000006 31 6 0.000005750 -0.000020651 -0.000040342 32 1 -0.000000015 -0.000000277 -0.000000253 33 1 -0.000000936 0.000000359 0.000005881 34 1 0.000000602 -0.000000185 -0.000001976 35 1 0.000001782 -0.000000223 0.000001733 36 1 -0.000001554 -0.000000210 0.000000438 37 1 -0.000000256 0.000001076 -0.000000802 38 1 -0.000002824 0.000002458 0.000000167 39 1 -0.000000574 0.000000554 -0.000002312 40 1 -0.000000082 -0.000002816 -0.000000382 41 1 -0.000000126 -0.000000277 -0.000000014 42 1 -0.000001311 0.000000704 0.000001897 43 1 -0.000000057 -0.000000326 -0.000000449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040342 RMS 0.000008136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041538 RMS 0.000004320 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= -2.05D-08 DEPred=-1.52D-08 R= 1.35D+00 Trust test= 1.35D+00 RLast= 2.18D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00131 0.00236 0.00591 0.01042 0.01116 Eigenvalues --- 0.01451 0.01522 0.01589 0.01735 0.01803 Eigenvalues --- 0.01834 0.01857 0.01979 0.02096 0.02119 Eigenvalues --- 0.02135 0.02158 0.02170 0.02176 0.02206 Eigenvalues --- 0.02209 0.02228 0.02235 0.02239 0.02342 Eigenvalues --- 0.02396 0.02478 0.02517 0.02532 0.02538 Eigenvalues --- 0.02636 0.02990 0.03574 0.03922 0.04711 Eigenvalues --- 0.05485 0.05715 0.05861 0.06546 0.06962 Eigenvalues --- 0.08537 0.08904 0.09263 0.11062 0.12753 Eigenvalues --- 0.13235 0.15587 0.15849 0.15987 0.15999 Eigenvalues --- 0.16000 0.16006 0.16016 0.16056 0.16157 Eigenvalues --- 0.16667 0.17778 0.18083 0.20348 0.21174 Eigenvalues --- 0.22046 0.22755 0.22970 0.23077 0.23496 Eigenvalues --- 0.23992 0.24059 0.24330 0.24772 0.24996 Eigenvalues --- 0.25021 0.25389 0.25910 0.25949 0.27893 Eigenvalues --- 0.29100 0.30150 0.31143 0.31688 0.32598 Eigenvalues --- 0.33261 0.33688 0.34434 0.35000 0.35102 Eigenvalues --- 0.35255 0.35311 0.35333 0.35428 0.35475 Eigenvalues --- 0.35479 0.35582 0.35680 0.35806 0.35894 Eigenvalues --- 0.35969 0.36131 0.36435 0.40370 0.42176 Eigenvalues --- 0.42704 0.42915 0.45896 0.46047 0.46615 Eigenvalues --- 0.46948 0.47811 0.48268 0.49554 0.49786 Eigenvalues --- 0.50373 0.51207 0.51940 0.52426 0.54511 Eigenvalues --- 0.55259 0.56266 0.58476 0.59613 0.64749 Eigenvalues --- 0.65573 0.73825 1.37228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.62152791D-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: 2.26127 -1.26127 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00088518 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29554 0.00001 -0.00000 0.00001 0.00001 3.29555 R2 3.24121 -0.00000 0.00001 -0.00001 -0.00000 3.24121 R3 2.54032 -0.00001 -0.00004 0.00001 -0.00004 2.54028 R4 2.55828 0.00001 0.00004 -0.00000 0.00004 2.55832 R5 1.85478 -0.00002 0.00003 -0.00003 0.00000 1.85478 R6 2.60675 0.00001 -0.00002 0.00002 -0.00000 2.60674 R7 2.55788 0.00001 -0.00003 0.00003 0.00000 2.55788 R8 2.49623 0.00001 -0.00004 0.00001 -0.00003 2.49621 R9 2.56060 0.00000 0.00002 -0.00000 0.00002 2.56062 R10 2.49282 -0.00001 0.00001 -0.00002 -0.00000 2.49281 R11 2.53196 -0.00001 0.00004 -0.00002 0.00003 2.53199 R12 2.74691 -0.00001 0.00001 -0.00002 -0.00002 2.74689 R13 2.45478 0.00000 0.00000 0.00000 0.00000 2.45478 R14 2.60327 0.00000 0.00001 -0.00000 0.00001 2.60328 R15 2.18721 0.00004 0.00002 0.00001 0.00003 2.18724 R16 2.04198 0.00000 -0.00000 0.00000 -0.00000 2.04198 R17 2.04067 0.00000 -0.00001 0.00000 -0.00000 2.04067 R18 2.86519 -0.00000 0.00006 -0.00003 0.00003 2.86521 R19 2.05081 0.00000 -0.00000 0.00000 0.00000 2.05081 R20 2.06509 -0.00000 -0.00001 0.00000 -0.00001 2.06508 R21 2.95863 -0.00002 -0.00005 -0.00002 -0.00007 2.95856 R22 2.77471 -0.00000 0.00001 -0.00002 -0.00000 2.77471 R23 2.79621 -0.00000 0.00002 -0.00001 0.00001 2.79622 R24 2.77767 -0.00001 -0.00004 0.00000 -0.00003 2.77763 R25 2.98454 0.00001 0.00005 0.00001 0.00006 2.98460 R26 2.53986 -0.00000 0.00001 -0.00001 0.00000 2.53986 R27 2.04344 0.00000 -0.00001 0.00000 -0.00000 2.04343 R28 2.73501 0.00001 0.00002 0.00000 0.00003 2.73504 R29 2.54663 -0.00000 -0.00001 0.00000 -0.00000 2.54662 R30 2.05703 -0.00000 0.00000 -0.00000 0.00000 2.05703 R31 2.51745 -0.00000 -0.00001 0.00000 -0.00000 2.51744 R32 2.79161 -0.00000 0.00000 -0.00001 -0.00001 2.79160 R33 2.04991 -0.00000 -0.00001 0.00000 -0.00001 2.04991 R34 2.57982 0.00000 0.00000 0.00000 0.00000 2.57982 R35 2.04000 -0.00000 -0.00000 -0.00000 -0.00001 2.04000 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64440 0.00000 0.00001 -0.00000 0.00000 2.64440 R38 2.64287 -0.00000 0.00003 -0.00001 0.00002 2.64289 R39 2.61408 0.00001 -0.00002 0.00001 -0.00001 2.61407 R40 2.04791 -0.00000 -0.00000 -0.00000 -0.00001 2.04790 R41 2.64264 -0.00000 0.00002 -0.00001 0.00001 2.64265 R42 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R43 2.64066 0.00000 0.00000 0.00000 0.00000 2.64066 R44 2.70952 -0.00000 -0.00000 -0.00000 -0.00001 2.70952 R45 2.61595 0.00000 -0.00002 0.00001 -0.00001 2.61593 R46 2.04821 -0.00000 0.00001 -0.00001 0.00000 2.04821 R47 2.04569 0.00000 -0.00001 0.00000 -0.00001 2.04569 A1 1.55342 -0.00000 0.00002 -0.00002 0.00000 1.55342 A2 1.86993 -0.00000 0.00002 -0.00002 -0.00001 1.86992 A3 1.79671 0.00000 0.00002 0.00001 0.00003 1.79673 A4 1.79594 0.00000 0.00001 -0.00001 0.00001 1.79595 A5 1.90759 0.00000 -0.00004 0.00003 -0.00001 1.90758 A6 2.09491 -0.00000 -0.00001 -0.00002 -0.00002 2.09488 A7 2.28057 0.00000 0.00004 -0.00001 0.00003 2.28060 A8 1.95509 -0.00000 0.00000 -0.00001 -0.00001 1.95508 A9 1.99820 -0.00001 -0.00001 -0.00001 -0.00002 1.99818 A10 2.15915 0.00000 0.00003 -0.00000 0.00003 2.15917 A11 2.12584 0.00000 -0.00002 0.00001 -0.00001 2.12583 A12 1.92630 -0.00000 0.00001 -0.00003 -0.00001 1.92629 A13 2.21171 0.00001 0.00001 0.00003 0.00004 2.21174 A14 2.14517 -0.00000 -0.00002 0.00000 -0.00002 2.14514 A15 1.93159 -0.00001 0.00004 -0.00007 -0.00003 1.93156 A16 1.88906 0.00001 -0.00000 0.00002 0.00001 1.88908 A17 1.90168 0.00000 0.00002 -0.00000 0.00002 1.90170 A18 1.96076 0.00000 -0.00000 0.00001 0.00000 1.96076 A19 1.87435 0.00000 -0.00005 0.00003 -0.00002 1.87433 A20 1.90565 -0.00000 0.00000 0.00001 0.00002 1.90566 A21 1.97086 0.00000 0.00002 -0.00002 0.00000 1.97087 A22 2.00657 0.00000 -0.00001 0.00004 0.00003 2.00659 A23 2.00572 0.00000 0.00001 -0.00001 -0.00000 2.00572 A24 2.12762 -0.00001 -0.00002 -0.00003 -0.00004 2.12758 A25 2.10745 -0.00000 -0.00004 0.00002 -0.00002 2.10743 A26 2.03321 0.00000 0.00002 0.00003 0.00005 2.03327 A27 2.15112 -0.00001 0.00008 -0.00005 0.00003 2.15115 A28 1.94517 0.00000 -0.00001 0.00000 -0.00001 1.94516 A29 2.08109 0.00000 -0.00004 0.00001 -0.00003 2.08106 A30 2.10313 -0.00000 -0.00004 0.00000 -0.00004 2.10309 A31 2.10087 0.00000 -0.00002 0.00001 -0.00001 2.10086 A32 2.08239 -0.00000 -0.00000 -0.00000 -0.00001 2.08239 A33 2.09983 -0.00000 0.00002 -0.00001 0.00001 2.09984 A34 2.10813 0.00000 0.00004 -0.00001 0.00004 2.10817 A35 2.07263 0.00000 -0.00005 0.00003 -0.00002 2.07261 A36 2.08609 -0.00001 0.00001 -0.00002 -0.00001 2.08608 A37 2.03048 0.00000 0.00000 0.00000 0.00001 2.03049 A38 2.06320 -0.00000 -0.00005 0.00001 -0.00004 2.06316 A39 2.17370 0.00000 0.00005 -0.00001 0.00004 2.17374 A40 2.13450 -0.00000 -0.00001 -0.00001 -0.00002 2.13448 A41 2.05493 -0.00001 0.00002 -0.00003 -0.00001 2.05491 A42 2.11602 0.00000 -0.00002 0.00001 -0.00001 2.11601 A43 2.10397 0.00000 -0.00000 0.00001 0.00001 2.10398 A44 2.18899 0.00001 -0.00001 -0.00001 -0.00002 2.18897 A45 2.02702 -0.00000 0.00004 -0.00000 0.00004 2.02705 A46 2.14804 0.00001 0.00003 -0.00000 0.00003 2.14807 A47 1.93094 -0.00000 0.00005 -0.00002 0.00003 1.93097 A48 1.93978 -0.00000 -0.00005 0.00002 -0.00003 1.93976 A49 1.98896 0.00000 -0.00001 0.00001 -0.00000 1.98896 A50 2.19512 0.00000 0.00001 -0.00001 0.00000 2.19512 A51 2.09883 -0.00000 0.00000 0.00000 0.00000 2.09883 A52 1.93397 0.00000 -0.00002 0.00002 -0.00000 1.93397 A53 2.10043 -0.00000 0.00004 -0.00002 0.00002 2.10046 A54 2.24877 -0.00000 -0.00002 0.00000 -0.00002 2.24874 A55 1.99328 -0.00000 0.00001 -0.00001 0.00001 1.99328 A56 2.07751 -0.00000 0.00000 -0.00000 -0.00000 2.07751 A57 2.21239 0.00000 -0.00002 0.00001 -0.00001 2.21239 A58 2.12048 0.00000 -0.00001 0.00001 -0.00000 2.12048 A59 2.08853 -0.00000 -0.00000 -0.00000 -0.00000 2.08852 A60 2.07418 -0.00000 0.00001 -0.00000 0.00001 2.07418 A61 2.10884 0.00000 -0.00001 0.00000 -0.00000 2.10883 A62 2.10132 0.00000 -0.00000 0.00001 0.00000 2.10132 A63 2.07303 -0.00000 0.00001 -0.00001 -0.00000 2.07303 A64 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A65 2.09906 0.00000 0.00001 -0.00000 0.00000 2.09907 A66 2.09362 0.00000 -0.00001 0.00001 -0.00000 2.09362 A67 2.09355 0.00000 0.00001 0.00000 0.00001 2.09356 A68 2.09402 -0.00000 -0.00001 -0.00000 -0.00001 2.09400 A69 2.09561 0.00000 0.00001 -0.00000 0.00000 2.09562 A70 2.09056 -0.00000 0.00000 -0.00001 -0.00000 2.09056 A71 2.09321 0.00000 -0.00001 0.00001 -0.00000 2.09320 A72 2.09942 0.00000 0.00000 0.00000 0.00001 2.09943 A73 2.10874 0.00000 -0.00001 0.00001 -0.00000 2.10874 A74 2.07606 -0.00000 -0.00001 -0.00000 -0.00001 2.07605 A75 2.09839 -0.00000 0.00002 -0.00001 0.00002 2.09840 A76 3.14135 0.00000 0.00002 0.00002 0.00004 3.14139 A77 3.14184 0.00000 -0.00001 0.00006 0.00005 3.14189 D1 0.00963 0.00000 0.00010 -0.00017 -0.00007 0.00957 D2 3.12611 0.00000 0.00006 -0.00008 -0.00002 3.12610 D3 -0.00838 -0.00000 -0.00009 0.00018 0.00009 -0.00830 D4 3.13871 0.00000 0.00008 0.00007 0.00016 3.13886 D5 -0.81214 0.00000 0.00013 -0.00006 0.00007 -0.81207 D6 1.73750 -0.00001 0.00011 -0.00007 0.00004 1.73754 D7 2.95858 0.00000 0.00014 -0.00004 0.00010 2.95868 D8 -0.00831 -0.00000 -0.00004 0.00002 -0.00002 -0.00833 D9 3.13388 -0.00000 -0.00002 0.00001 -0.00001 3.13387 D10 0.00793 0.00000 0.00007 -0.00004 0.00003 0.00796 D11 -3.13078 0.00000 -0.00003 0.00002 -0.00001 -3.13078 D12 0.00011 0.00000 0.00004 -0.00002 0.00002 0.00013 D13 3.12650 0.00000 -0.00004 0.00006 0.00002 3.12651 D14 0.00519 -0.00000 0.00000 0.00000 0.00000 0.00519 D15 -3.13699 -0.00000 -0.00002 0.00001 -0.00001 -3.13700 D16 -0.00535 -0.00000 -0.00008 0.00004 -0.00003 -0.00539 D17 3.13348 -0.00000 0.00002 -0.00002 0.00000 3.13349 D18 -3.12958 -0.00000 0.00003 -0.00005 -0.00003 -3.12961 D19 0.00925 -0.00000 0.00012 -0.00011 0.00001 0.00926 D20 -0.87286 -0.00000 -0.00006 0.00002 -0.00004 -0.87290 D21 -3.02854 0.00000 -0.00008 0.00004 -0.00004 -3.02858 D22 1.18430 -0.00000 -0.00009 0.00002 -0.00007 1.18423 D23 2.24981 0.00000 -0.00017 0.00013 -0.00005 2.24977 D24 0.09413 0.00000 -0.00019 0.00015 -0.00004 0.09409 D25 -1.97622 0.00000 -0.00020 0.00012 -0.00008 -1.97629 D26 -0.00805 -0.00000 -0.00007 0.00010 0.00003 -0.00802 D27 -3.12606 -0.00000 -0.00004 0.00002 -0.00002 -3.12607 D28 0.00136 0.00000 -0.00001 0.00004 0.00004 0.00140 D29 -3.14017 0.00000 -0.00004 -0.00002 -0.00006 -3.14023 D30 1.14768 -0.00000 -0.00008 0.00007 -0.00001 1.14767 D31 -1.35559 0.00000 -0.00006 0.00005 -0.00001 -1.35560 D32 -2.66387 -0.00000 -0.00007 0.00004 -0.00003 -2.66390 D33 -3.02174 -0.00000 -0.00006 0.00005 -0.00001 -3.02176 D34 0.75817 0.00000 -0.00004 0.00003 -0.00001 0.75816 D35 -0.55011 -0.00000 -0.00005 0.00002 -0.00003 -0.55014 D36 -0.92612 -0.00000 -0.00009 0.00009 -0.00001 -0.92612 D37 2.85379 0.00000 -0.00007 0.00007 0.00000 2.85379 D38 1.54552 0.00000 -0.00008 0.00006 -0.00003 1.54549 D39 -0.03989 0.00000 0.00009 -0.00002 0.00007 -0.03982 D40 -2.56410 0.00000 -0.00006 -0.00000 -0.00007 -2.56417 D41 2.45147 -0.00000 0.00008 -0.00003 0.00006 2.45153 D42 -0.07274 -0.00000 -0.00007 -0.00001 -0.00008 -0.07282 D43 0.09957 -0.00000 0.00004 -0.00006 -0.00002 0.09955 D44 2.67138 -0.00000 -0.00002 -0.00003 -0.00005 2.67133 D45 -2.35966 -0.00000 0.00003 -0.00004 -0.00001 -2.35966 D46 0.21215 -0.00000 -0.00003 -0.00000 -0.00003 0.21212 D47 -2.85915 0.00000 -0.00025 0.00004 -0.00021 -2.85935 D48 0.29676 0.00000 -0.00019 0.00000 -0.00019 0.29657 D49 -0.26459 -0.00000 -0.00008 0.00001 -0.00007 -0.26466 D50 2.89132 -0.00000 -0.00002 -0.00003 -0.00005 2.89126 D51 2.31251 -0.00000 -0.00025 0.00003 -0.00022 2.31229 D52 -0.81477 -0.00000 -0.00019 -0.00001 -0.00020 -0.81497 D53 0.04382 0.00000 0.00031 -0.00000 0.00031 0.04413 D54 3.04921 0.00000 0.00032 -0.00007 0.00025 3.04945 D55 -2.50741 0.00000 0.00015 0.00000 0.00016 -2.50726 D56 0.49797 0.00000 0.00016 -0.00006 0.00010 0.49807 D57 1.20676 0.00000 0.00033 -0.00002 0.00030 1.20707 D58 -2.07104 0.00000 0.00033 -0.00009 0.00024 -2.07079 D59 -0.21082 0.00000 0.00009 0.00005 0.00013 -0.21068 D60 -2.56425 0.00000 0.00006 0.00004 0.00010 -2.56415 D61 2.31462 0.00000 -0.00009 0.00007 -0.00002 2.31460 D62 -0.03882 0.00000 -0.00011 0.00007 -0.00005 -0.03886 D63 3.13409 -0.00000 0.00003 -0.00003 0.00000 3.13409 D64 -0.20311 0.00000 0.00005 -0.00001 0.00004 -0.20308 D65 -0.02196 0.00000 -0.00003 0.00001 -0.00002 -0.02198 D66 2.92402 0.00000 -0.00001 0.00003 0.00002 2.92404 D67 -2.84481 0.00000 -0.00005 0.00008 0.00004 -2.84477 D68 0.47809 0.00000 -0.00008 0.00006 -0.00002 0.47807 D69 0.48841 0.00000 -0.00007 0.00006 -0.00000 0.48841 D70 -2.47188 0.00000 -0.00010 0.00004 -0.00006 -2.47194 D71 -0.26075 -0.00000 0.00014 -0.00012 0.00002 -0.26073 D72 2.68673 -0.00000 0.00017 -0.00010 0.00007 2.68680 D73 2.75820 0.00000 -0.00019 0.00005 -0.00013 2.75806 D74 -0.24237 0.00000 -0.00020 0.00013 -0.00007 -0.24244 D75 -0.09802 0.00000 -0.00042 0.00003 -0.00039 -0.09841 D76 3.01701 0.00000 -0.00046 0.00012 -0.00034 3.01667 D77 1.23949 -0.00000 -0.00045 0.00001 -0.00044 1.23905 D78 -1.92867 -0.00000 -0.00049 0.00010 -0.00039 -1.92906 D79 -2.69366 -0.00000 -0.00039 0.00000 -0.00039 -2.69405 D80 0.42136 -0.00000 -0.00043 0.00009 -0.00033 0.42103 D81 0.00591 -0.00000 0.00008 -0.00017 -0.00009 0.00582 D82 -3.13575 0.00000 0.00012 -0.00010 0.00002 -3.13573 D83 3.14141 -0.00000 -0.00012 -0.00005 -0.00017 3.14125 D84 -0.00025 -0.00000 -0.00008 0.00002 -0.00005 -0.00030 D85 -3.12963 -0.00000 -0.00110 -0.00009 -0.00119 -3.13082 D86 0.01199 -0.00000 -0.00111 -0.00010 -0.00120 0.01079 D87 0.01203 -0.00000 -0.00114 -0.00017 -0.00131 0.01073 D88 -3.12953 -0.00000 -0.00115 -0.00017 -0.00132 -3.13085 D89 -3.14091 -0.00000 -0.00007 -0.00001 -0.00008 -3.14099 D90 0.00158 -0.00000 -0.00015 -0.00001 -0.00016 0.00142 D91 0.00065 -0.00000 -0.00006 -0.00001 -0.00007 0.00058 D92 -3.14004 -0.00000 -0.00014 -0.00001 -0.00015 -3.14019 D93 3.14129 0.00000 0.00006 0.00001 0.00007 3.14135 D94 -0.00020 0.00000 0.00005 0.00001 0.00006 -0.00014 D95 -0.00028 0.00000 0.00005 0.00000 0.00005 -0.00022 D96 3.14141 0.00000 0.00004 0.00001 0.00005 3.14147 D97 -0.00054 0.00000 0.00003 0.00000 0.00003 -0.00051 D98 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 D99 3.14017 0.00000 0.00010 0.00001 0.00011 3.14028 D100 -0.00092 0.00000 0.00007 0.00001 0.00007 -0.00084 D101 0.00006 -0.00000 0.00001 0.00000 0.00001 0.00007 D102 -3.14114 -0.00000 0.00000 -0.00001 -0.00000 -3.14114 D103 3.14114 0.00000 0.00005 0.00000 0.00005 3.14119 D104 -0.00005 -0.00000 0.00004 -0.00000 0.00004 -0.00002 D105 0.00031 -0.00000 -0.00003 -0.00000 -0.00003 0.00028 D106 -3.14157 -0.00000 -0.00002 -0.00000 -0.00002 -3.14159 D107 3.14150 0.00000 -0.00002 0.00001 -0.00001 3.14149 D108 -0.00038 0.00000 -0.00001 0.00001 -0.00000 -0.00038 D109 -0.00020 -0.00000 -0.00001 -0.00000 -0.00001 -0.00020 D110 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D111 -3.14150 -0.00000 -0.00001 -0.00000 -0.00002 -3.14152 D112 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 Item Value Threshold Converged? Maximum Force 0.000042 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.005013 0.000006 NO RMS Displacement 0.000885 0.000004 NO Predicted change in Energy=-1.310766D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.718714 5.281908 7.311353 2 9 0 -1.128334 7.886157 3.769602 3 9 0 3.829578 9.716862 3.941373 4 8 0 3.137303 5.679860 4.877049 5 1 0 3.378968 5.429851 3.959199 6 7 0 5.330916 7.395314 0.972649 7 7 0 4.505836 5.994791 2.525153 8 7 0 5.001393 7.110401 3.113302 9 7 0 2.013857 7.548492 8.470701 10 7 0 -0.436719 9.368512 15.443464 11 6 0 4.723750 6.216180 1.243112 12 6 0 5.483406 7.931204 2.170329 13 6 0 4.931768 7.263666 4.557114 14 6 0 3.526614 6.990901 5.057134 15 6 0 2.378910 8.046403 4.916417 16 6 0 1.041396 7.523710 4.559562 17 6 0 0.086892 8.353261 4.104374 18 6 0 0.280320 9.784345 4.200919 19 6 0 1.556283 10.217630 4.185155 20 6 0 2.588662 9.398270 4.378880 21 6 0 3.033026 7.619185 6.289031 22 6 0 2.283184 6.931241 7.359890 23 6 0 1.078361 5.486127 8.889347 24 6 0 1.327861 6.745029 9.354799 25 6 0 0.941262 7.293117 10.668024 26 6 0 0.254833 6.518739 11.610021 27 6 0 -0.101751 7.047206 12.837667 28 6 0 0.226409 8.371256 13.145570 29 6 0 0.912194 9.154859 12.213727 30 6 0 1.263691 8.615822 10.988104 31 6 0 -0.140600 8.923225 14.416970 32 1 0 4.434739 5.502627 0.484864 33 1 0 5.924981 8.890205 2.397182 34 1 0 0.835322 6.469206 4.681398 35 1 0 -0.578954 10.404013 4.451054 36 1 0 3.638877 8.424312 6.690813 37 1 0 0.564902 4.672579 9.379104 38 1 0 -0.006511 5.490528 11.388902 39 1 0 -0.633284 6.439322 13.560462 40 1 0 1.166372 10.181036 12.452721 41 1 0 1.794796 9.216400 10.260708 42 1 0 5.272824 8.262549 4.809435 43 1 0 5.592953 6.529697 5.024363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.237537 0.000000 3 F 5.956621 5.287899 0.000000 4 O 2.845452 4.928473 4.201443 0.000000 5 H 3.743697 5.136648 4.310666 0.981507 0.000000 6 N 7.595633 7.055904 4.056713 4.795733 4.073404 7 N 5.584260 6.072050 4.039409 2.739248 1.909313 8 N 5.634092 6.213378 2.975313 2.938040 2.484362 9 N 2.562929 5.664602 5.339802 4.203362 5.167768 10 N 9.352939 11.787908 12.272765 11.748572 12.726385 11 C 6.835689 6.589299 4.509427 4.001243 3.131114 12 C 6.900855 6.802559 3.010036 4.230731 3.726323 13 C 4.672998 6.142679 2.759010 2.414727 2.476201 14 C 3.357180 4.912002 2.961010 1.379428 1.914194 15 C 3.716720 3.693457 2.417764 2.485404 2.960191 16 C 3.613418 2.337334 3.600837 2.809521 3.195141 17 C 4.730832 1.344258 3.986687 4.129057 4.405130 18 C 5.658243 2.402801 3.559375 5.046415 5.349922 19 C 5.844728 3.579890 2.340527 4.854864 5.127969 20 C 5.128415 4.058789 1.353804 3.791537 4.068055 21 C 2.869742 4.871931 3.247499 2.401156 3.215739 22 C 1.743928 5.043856 4.673038 2.908604 3.875516 23 C 1.715175 6.069715 7.067585 4.513902 5.440802 24 C 2.543455 6.207213 6.663000 4.945595 5.920240 25 C 3.989566 7.226558 7.711339 6.400046 7.377162 26 C 4.706512 8.078066 9.045162 7.371925 8.335525 27 C 6.080339 9.164470 10.085954 8.702445 9.672561 28 C 6.768245 9.485749 9.975507 9.169807 10.147902 29 C 6.299484 8.779328 8.789700 8.417457 9.386048 30 C 4.984028 7.639435 7.579742 7.033868 8.001895 31 C 8.197929 10.743257 11.230775 10.595950 11.573937 32 H 7.350269 6.886109 5.483927 4.583234 3.631935 33 H 7.406859 7.255405 2.731044 4.922113 4.571228 34 H 3.017734 2.587483 4.478893 2.441406 2.841121 35 H 6.300521 2.665670 4.490780 6.025750 6.375685 36 H 3.734541 5.616883 3.044089 3.327662 4.061535 37 H 2.445028 6.682862 8.103816 5.282080 6.153682 38 H 4.432419 8.065436 9.383133 7.233509 8.164903 39 H 6.776641 9.909558 11.098931 9.497145 10.454733 40 H 7.123216 9.269773 8.930351 9.029727 9.980444 41 H 4.917796 7.242147 6.657687 6.579759 7.520411 42 H 5.270248 6.495979 2.225201 3.351911 3.511948 43 H 4.668729 6.970660 3.800050 2.602718 2.691834 6 7 8 9 10 6 N 0.000000 7 N 2.247774 0.000000 8 N 2.184526 1.355021 0.000000 9 N 8.200434 6.631251 6.149717 0.000000 10 N 15.702344 14.237051 13.664005 7.611651 0.000000 11 C 1.353572 1.319139 2.091490 7.833047 15.434301 12 C 1.320935 2.198008 1.339870 7.202703 14.604447 13 C 3.609022 2.433173 1.453592 4.889938 12.319239 14 C 4.483533 2.891719 2.442894 3.775153 11.368241 15 C 4.969060 3.801457 3.317339 3.607508 10.976997 16 C 5.593068 4.298693 4.236043 4.030299 11.137660 17 C 6.182650 5.251990 5.165195 4.840007 11.396485 18 C 6.452729 5.918100 5.533662 5.122034 11.273061 19 C 5.703816 5.411825 4.761567 5.069475 11.464841 20 C 4.809802 4.323833 3.557710 4.527149 11.470782 21 C 5.796062 4.355985 3.770753 2.409022 9.944995 22 C 7.092312 5.402945 5.045222 1.299014 8.870306 23 C 9.187128 7.246330 7.168761 2.302991 7.766907 24 C 9.311700 7.570103 7.251525 1.377597 6.860631 25 C 10.643298 8.983217 8.578570 2.458435 5.386179 26 C 11.818997 10.043923 9.750596 3.742978 4.826462 27 C 13.054260 11.343958 10.982228 4.878266 3.505831 28 C 13.235878 11.694202 11.181978 5.072111 2.591250 29 C 12.205857 10.805960 10.184257 4.219516 3.506625 30 C 10.878478 9.434132 8.845858 2.835359 4.827854 31 C 14.595265 13.098871 12.549873 6.472224 1.157436 32 H 2.150193 2.100014 3.132846 8.591847 16.199873 33 H 2.148698 3.227037 2.129212 7.347429 14.522586 34 H 5.901090 4.283356 4.497355 4.112496 11.218116 35 H 7.488533 7.000388 6.616474 5.570838 11.041992 36 H 6.051382 4.899685 4.047393 2.564323 9.701078 37 H 10.039754 8.015975 8.055166 3.345974 7.735082 38 H 11.858105 9.958997 9.807581 4.102804 5.627017 39 H 13.962042 12.181388 11.888779 5.843225 3.487763 40 H 12.525802 11.279773 10.552768 4.848195 3.489219 41 H 10.103887 8.807231 8.111899 2.456426 5.644800 42 H 3.934005 3.308919 2.068330 4.953343 12.120421 43 H 4.151426 2.777408 2.083102 5.071993 12.368245 11 12 13 14 15 11 C 0.000000 12 C 2.092395 0.000000 13 C 3.481826 2.539026 0.000000 14 C 4.071866 3.612042 1.516206 0.000000 15 C 4.726643 4.146344 2.694227 1.565602 0.000000 16 C 5.125251 5.060231 3.899054 2.589937 1.479695 17 C 5.852725 5.748133 4.986484 3.820402 2.450903 18 C 6.420630 5.884687 5.302516 4.367478 2.817173 19 C 5.890676 4.970872 4.500907 3.879992 2.434274 20 C 4.951498 3.925496 3.174657 2.671181 1.469859 21 C 5.503478 4.802648 2.594446 1.468312 1.579384 22 C 6.624398 6.178422 3.870537 2.617702 2.687622 23 C 8.502161 8.398096 6.064374 4.790004 4.902103 24 C 8.809722 8.384043 6.022866 4.833725 4.743154 25 C 10.212540 9.656555 7.298509 6.185262 5.976224 26 C 11.293164 10.883052 8.495419 7.339470 7.186779 27 C 12.586094 12.073422 9.692818 8.585156 8.360519 28 C 12.904997 12.177257 9.855391 8.844181 8.512212 29 C 11.979908 11.102394 8.851966 7.920526 7.525335 30 C 10.615798 9.799380 7.526005 6.552679 6.199463 31 C 14.301767 13.512726 11.211593 10.236643 9.867991 32 H 1.080567 3.136635 4.464473 4.893394 5.507803 33 H 3.150435 1.079876 2.880522 4.053994 4.430933 34 H 5.196701 5.481569 4.174624 2.767019 2.219335 35 H 7.479806 6.933160 6.343587 5.373301 3.811017 36 H 5.977478 4.907159 2.751606 2.176276 2.208803 37 H 9.266773 9.315405 7.002489 5.729379 5.881232 38 H 11.217798 11.003553 8.614171 7.404416 7.356344 39 H 13.433715 13.014405 10.616478 9.482382 9.293843 40 H 12.410896 11.376559 9.221163 8.392998 7.926082 41 H 9.944703 8.983975 6.795936 5.918549 5.501957 42 H 4.148225 2.668148 1.085243 2.174326 2.903946 43 H 3.892514 3.181467 1.092793 2.117437 3.555576 16 17 18 19 20 16 C 0.000000 17 C 1.344035 0.000000 18 C 2.412122 1.447320 0.000000 19 C 2.768121 2.375186 1.347615 0.000000 20 C 2.437345 2.725115 2.347162 1.332174 0.000000 21 C 2.639464 3.740495 4.077441 3.654994 2.647882 22 C 3.120080 4.176629 4.704335 4.626843 3.881491 23 C 4.785411 5.665637 6.410375 6.689167 6.158748 24 C 4.866489 5.629688 6.074312 6.231882 5.778328 25 C 6.113633 6.703384 6.961789 7.138530 6.833661 26 C 7.165028 7.728416 8.096890 8.396678 8.125753 27 C 8.370237 8.832428 9.068149 9.363046 9.182423 28 C 8.666146 9.042291 9.055745 9.244820 9.137278 29 C 7.827106 8.190561 8.062296 8.124180 8.015898 30 C 6.524437 6.988529 6.956892 6.995106 6.785987 31 C 10.026179 10.330840 10.260916 10.452030 10.413347 32 H 5.674743 6.334883 7.028611 6.648979 5.809251 33 H 5.512948 6.106235 5.992925 4.903512 3.913602 34 H 1.081337 2.107788 3.395443 3.849250 3.427118 35 H 3.306578 2.183832 1.088535 2.159786 3.324233 36 H 3.478537 4.394464 4.396495 3.719074 2.719665 37 H 5.619964 6.449705 7.281809 7.662084 7.171472 38 H 7.202211 7.827408 8.377723 8.756814 8.434796 39 H 9.219363 9.674679 9.981227 10.342445 10.170435 40 H 8.329403 8.613996 8.308712 8.276835 8.235444 41 H 5.994654 6.446891 6.271941 6.162117 5.937946 42 H 4.302709 5.234428 5.254641 4.245556 2.946178 43 H 4.681962 5.872689 6.284494 5.531711 4.203703 21 22 23 24 25 21 C 0.000000 22 C 1.477250 0.000000 23 C 3.890025 2.424704 0.000000 24 C 3.615338 2.219680 1.365184 0.000000 25 C 4.863885 3.588239 2.539232 1.474591 0.000000 26 C 6.102645 4.727365 3.024327 2.507713 1.399358 27 C 7.282761 5.975567 4.406684 3.776966 2.419855 28 C 7.446801 6.306985 5.212027 4.269398 2.794930 29 C 6.477518 5.512152 4.953656 3.762118 2.419943 30 C 5.119093 4.128088 3.772813 2.484285 1.398556 31 C 8.822461 7.723024 6.622244 5.703200 4.228743 32 H 6.335059 7.344121 9.049911 9.480085 10.913615 33 H 5.012523 6.459776 8.787814 8.610675 9.787491 34 H 2.955814 3.079627 4.328088 4.707372 6.043984 35 H 4.917299 5.358480 6.828671 6.408653 7.116140 36 H 1.084764 2.124812 4.474676 3.906099 4.937098 37 H 4.931802 3.482998 1.079520 2.208562 2.944517 38 H 6.307032 4.852968 2.724838 2.737133 2.160386 39 H 8.228463 6.869851 5.065335 4.650499 3.402110 40 H 6.930984 6.143725 5.894705 4.629184 3.402336 41 H 4.456291 3.724945 4.038421 2.673271 2.143232 42 H 2.760402 4.149115 6.476706 6.206926 7.350190 43 H 3.056075 4.070688 6.033960 6.081945 7.353363 26 27 28 29 30 26 C 0.000000 27 C 1.383309 0.000000 28 C 2.406354 1.398429 0.000000 29 C 2.783111 2.420658 1.397378 0.000000 30 C 2.408803 2.783140 2.406331 1.384291 0.000000 31 C 3.717106 2.452581 1.433814 2.452817 3.718017 32 H 11.927834 13.249800 13.646705 12.779411 11.404630 33 H 11.074784 12.195158 12.176653 11.025545 9.777876 34 H 6.953074 8.230244 8.696596 7.997163 6.675777 35 H 8.187879 9.046058 8.965229 8.002688 7.023247 36 H 6.267501 7.326154 7.301483 6.202506 4.913746 37 H 2.912291 4.247933 5.289712 5.314746 4.315826 38 H 1.083703 2.128670 3.382119 3.866739 3.397280 39 H 2.144592 1.083735 2.154895 3.402401 3.866871 40 H 3.866971 3.402530 2.153805 1.083866 2.145802 41 H 3.386666 3.865619 3.390655 2.144075 1.082530 42 H 8.629547 9.737331 9.745218 8.639146 7.373866 43 H 8.477414 9.682210 9.906823 8.971507 7.659023 31 32 33 34 35 31 C 0.000000 32 H 15.057815 0.000000 33 H 13.463568 4.165749 0.000000 34 H 10.087417 5.612573 6.081407 0.000000 35 H 10.084859 8.055518 6.986500 4.187594 0.000000 36 H 8.615502 6.905319 4.886573 3.964859 5.169704 37 H 6.629164 9.735098 9.760433 5.036808 7.644831 38 H 4.579365 11.773823 11.295638 6.830601 8.520785 39 H 2.673222 14.054661 13.177120 8.999748 9.934940 40 H 2.673676 13.258934 11.199306 8.618627 8.192836 41 H 4.594151 10.785571 8.888187 6.292564 6.387269 42 H 11.047460 5.198218 2.576476 4.787891 6.241604 43 H 11.261602 4.796184 3.547438 4.770360 7.309681 36 37 38 39 40 36 H 0.000000 37 H 5.545425 0.000000 38 H 6.630836 2.243845 0.000000 39 H 8.329683 4.694761 2.451270 0.000000 40 H 6.511447 6.336559 4.950579 4.297240 0.000000 41 H 4.095386 4.789173 4.289482 4.949354 2.475956 42 H 2.497105 7.478923 8.879463 10.713857 8.886132 43 H 3.191400 6.906081 8.540564 10.565944 9.386554 41 42 43 41 H 0.000000 42 H 6.536274 0.000000 43 H 7.004547 1.775233 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3198194 0.0637427 0.0616065 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.1284660734 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-980.chk" B after Tr= 0.000434 -0.000467 0.000293 Rot= 1.000000 0.000010 -0.000009 -0.000024 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 905 271. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1175 244. Error on total polarization charges = 0.00951 SCF Done: E(RCAM-B3LYP) = -1754.11767138 A.U. after 7 cycles NFock= 7 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 0.000002256 -0.000011098 0.000007129 2 9 -0.000005049 -0.000004936 -0.000002031 3 9 -0.000004080 -0.000001312 0.000004444 4 8 0.000004485 -0.000016586 -0.000018454 5 1 -0.000008029 0.000005330 0.000012379 6 7 0.000004051 0.000007067 -0.000021332 7 7 0.000005676 0.000010487 -0.000004489 8 7 -0.000008709 0.000005419 -0.000012075 9 7 -0.000001407 -0.000000338 0.000002502 10 7 -0.000001293 0.000001175 0.000002965 11 6 -0.000006989 -0.000017996 0.000013761 12 6 0.000005146 -0.000010808 0.000026522 13 6 -0.000002973 -0.000004250 0.000001789 14 6 0.000002426 0.000024433 0.000002012 15 6 0.000002203 -0.000018523 -0.000001125 16 6 -0.000002846 0.000014893 0.000000361 17 6 0.000007912 -0.000001581 -0.000001722 18 6 0.000002521 0.000005639 0.000004557 19 6 0.000002611 -0.000004230 -0.000006273 20 6 0.000006346 0.000010524 -0.000003088 21 6 -0.000000185 -0.000003506 0.000007530 22 6 -0.000003156 0.000003708 -0.000004954 23 6 -0.000002212 0.000009812 -0.000008358 24 6 0.000001246 -0.000001400 0.000004909 25 6 0.000002520 0.000005633 0.000000542 26 6 0.000001839 0.000000427 -0.000011752 27 6 -0.000003203 0.000008385 0.000011856 28 6 -0.000002517 -0.000006722 -0.000000493 29 6 -0.000000814 0.000009317 0.000007949 30 6 -0.000001456 -0.000017666 -0.000005801 31 6 0.000000262 -0.000002143 -0.000004413 32 1 0.000000641 0.000001241 -0.000002555 33 1 -0.000000652 0.000000900 0.000002963 34 1 -0.000000379 -0.000001631 -0.000002369 35 1 0.000004762 0.000002310 0.000003113 36 1 -0.000000011 0.000002099 -0.000001043 37 1 -0.000001427 -0.000001254 -0.000002586 38 1 -0.000002833 0.000000606 -0.000000350 39 1 -0.000000651 0.000000659 -0.000001962 40 1 -0.000000316 -0.000003447 -0.000000245 41 1 0.000000931 0.000001146 -0.000000912 42 1 -0.000001292 -0.000000109 0.000001725 43 1 0.000004643 -0.000001676 -0.000000628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026522 RMS 0.000007106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016487 RMS 0.000003419 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= -1.57D-08 DEPred=-1.31D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 2.84D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00095 0.00225 0.00546 0.01027 0.01106 Eigenvalues --- 0.01456 0.01491 0.01569 0.01740 0.01804 Eigenvalues --- 0.01857 0.01873 0.01975 0.02093 0.02119 Eigenvalues --- 0.02133 0.02170 0.02176 0.02206 0.02209 Eigenvalues --- 0.02227 0.02235 0.02239 0.02338 0.02387 Eigenvalues --- 0.02439 0.02458 0.02520 0.02534 0.02593 Eigenvalues --- 0.02625 0.03006 0.03656 0.04241 0.04725 Eigenvalues --- 0.05501 0.05758 0.05883 0.06553 0.07043 Eigenvalues --- 0.08512 0.08874 0.09315 0.11151 0.12817 Eigenvalues --- 0.13321 0.15828 0.15883 0.15964 0.15992 Eigenvalues --- 0.16000 0.16000 0.16008 0.16092 0.16335 Eigenvalues --- 0.16671 0.17837 0.18140 0.20414 0.21180 Eigenvalues --- 0.22046 0.22700 0.22945 0.23014 0.23502 Eigenvalues --- 0.23939 0.24133 0.24364 0.24765 0.24999 Eigenvalues --- 0.25034 0.25601 0.25901 0.26096 0.27939 Eigenvalues --- 0.29501 0.30136 0.31543 0.31710 0.32953 Eigenvalues --- 0.33250 0.33488 0.34541 0.35006 0.35106 Eigenvalues --- 0.35258 0.35309 0.35362 0.35443 0.35475 Eigenvalues --- 0.35501 0.35600 0.35691 0.35801 0.35902 Eigenvalues --- 0.35977 0.36124 0.36414 0.40373 0.42195 Eigenvalues --- 0.42746 0.43360 0.45883 0.46029 0.46702 Eigenvalues --- 0.47024 0.47856 0.48238 0.49658 0.49830 Eigenvalues --- 0.50505 0.51491 0.52430 0.52761 0.54508 Eigenvalues --- 0.55959 0.56308 0.58380 0.59977 0.64638 Eigenvalues --- 0.65536 0.70541 1.43424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.84775204D-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: 1.87330 -0.87330 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00084412 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29555 0.00001 0.00001 0.00001 0.00001 3.29556 R2 3.24121 -0.00000 -0.00000 -0.00000 -0.00001 3.24120 R3 2.54028 0.00001 -0.00003 0.00002 -0.00002 2.54026 R4 2.55832 -0.00001 0.00003 -0.00001 0.00002 2.55834 R5 1.85478 -0.00001 0.00000 -0.00001 -0.00001 1.85477 R6 2.60674 0.00001 -0.00000 0.00001 0.00001 2.60675 R7 2.55788 0.00001 0.00000 0.00001 0.00001 2.55789 R8 2.49621 0.00002 -0.00003 0.00002 -0.00001 2.49620 R9 2.56062 -0.00001 0.00002 -0.00001 0.00000 2.56062 R10 2.49281 -0.00001 -0.00000 -0.00000 -0.00001 2.49280 R11 2.53199 -0.00001 0.00002 -0.00002 0.00000 2.53199 R12 2.74689 -0.00000 -0.00001 0.00001 -0.00000 2.74689 R13 2.45478 0.00000 0.00000 0.00000 0.00000 2.45478 R14 2.60328 -0.00000 0.00001 0.00000 0.00001 2.60329 R15 2.18724 0.00000 0.00003 -0.00000 0.00002 2.18726 R16 2.04198 0.00000 -0.00000 0.00000 -0.00000 2.04197 R17 2.04067 0.00000 -0.00000 0.00000 -0.00000 2.04067 R18 2.86521 -0.00001 0.00002 -0.00000 0.00002 2.86523 R19 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R20 2.06508 0.00000 -0.00001 0.00001 -0.00000 2.06508 R21 2.95856 -0.00001 -0.00006 0.00001 -0.00005 2.95851 R22 2.77471 0.00000 -0.00000 -0.00000 -0.00000 2.77470 R23 2.79622 -0.00000 0.00001 -0.00001 -0.00000 2.79622 R24 2.77763 0.00001 -0.00003 0.00002 -0.00001 2.77762 R25 2.98460 0.00000 0.00005 -0.00000 0.00005 2.98465 R26 2.53986 -0.00001 0.00000 -0.00000 -0.00000 2.53986 R27 2.04343 0.00000 -0.00000 0.00000 0.00000 2.04343 R28 2.73504 0.00000 0.00002 -0.00001 0.00002 2.73505 R29 2.54662 -0.00000 -0.00000 0.00001 0.00000 2.54662 R30 2.05703 -0.00000 0.00000 -0.00000 -0.00000 2.05703 R31 2.51744 -0.00000 -0.00000 -0.00000 -0.00000 2.51744 R32 2.79160 0.00000 -0.00001 0.00000 -0.00001 2.79159 R33 2.04991 0.00000 -0.00001 0.00000 -0.00000 2.04990 R34 2.57982 -0.00000 0.00000 -0.00000 -0.00000 2.57982 R35 2.04000 0.00000 -0.00000 0.00000 -0.00000 2.03999 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R38 2.64289 -0.00001 0.00002 -0.00001 0.00000 2.64289 R39 2.61407 0.00001 -0.00001 0.00001 0.00000 2.61408 R40 2.04790 -0.00000 -0.00001 0.00000 -0.00000 2.04790 R41 2.64265 -0.00001 0.00001 -0.00001 -0.00000 2.64265 R42 2.04796 -0.00000 -0.00000 -0.00000 -0.00000 2.04796 R43 2.64066 0.00000 0.00000 0.00000 0.00000 2.64067 R44 2.70952 -0.00000 -0.00001 0.00000 -0.00001 2.70951 R45 2.61593 0.00001 -0.00001 0.00001 -0.00000 2.61593 R46 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R47 2.04569 0.00000 -0.00000 0.00000 -0.00000 2.04568 A1 1.55342 -0.00000 0.00000 0.00000 0.00000 1.55343 A2 1.86992 -0.00000 -0.00001 -0.00001 -0.00001 1.86991 A3 1.79673 -0.00001 0.00002 -0.00002 0.00000 1.79674 A4 1.79595 0.00001 0.00001 0.00000 0.00001 1.79596 A5 1.90758 0.00000 -0.00001 -0.00000 -0.00001 1.90757 A6 2.09488 0.00000 -0.00002 0.00001 -0.00001 2.09488 A7 2.28060 -0.00000 0.00003 -0.00001 0.00001 2.28061 A8 1.95508 0.00000 -0.00000 0.00001 0.00000 1.95508 A9 1.99818 -0.00000 -0.00001 0.00001 -0.00001 1.99818 A10 2.15917 -0.00000 0.00002 -0.00002 0.00001 2.15918 A11 2.12583 0.00000 -0.00001 0.00001 -0.00000 2.12583 A12 1.92629 0.00000 -0.00001 0.00001 0.00000 1.92630 A13 2.21174 0.00000 0.00003 -0.00001 0.00002 2.21177 A14 2.14514 -0.00000 -0.00002 -0.00001 -0.00003 2.14512 A15 1.93156 -0.00000 -0.00002 0.00003 0.00001 1.93156 A16 1.88908 0.00000 0.00001 -0.00000 0.00001 1.88908 A17 1.90170 -0.00000 0.00001 -0.00002 -0.00000 1.90170 A18 1.96076 -0.00000 0.00000 -0.00001 -0.00001 1.96076 A19 1.87433 0.00000 -0.00002 0.00001 -0.00000 1.87432 A20 1.90566 -0.00000 0.00001 -0.00001 0.00000 1.90566 A21 1.97087 -0.00000 0.00000 -0.00001 -0.00000 1.97086 A22 2.00659 0.00000 0.00002 -0.00002 -0.00000 2.00659 A23 2.00572 0.00000 -0.00000 -0.00000 -0.00000 2.00572 A24 2.12758 -0.00000 -0.00004 0.00003 -0.00001 2.12757 A25 2.10743 -0.00000 -0.00002 0.00001 -0.00001 2.10742 A26 2.03327 0.00000 0.00005 -0.00002 0.00003 2.03330 A27 2.15115 -0.00000 0.00003 0.00001 0.00004 2.15119 A28 1.94516 -0.00000 -0.00001 -0.00000 -0.00001 1.94515 A29 2.08106 0.00000 -0.00003 0.00002 -0.00001 2.08105 A30 2.10309 -0.00000 -0.00003 -0.00001 -0.00004 2.10305 A31 2.10086 0.00000 -0.00001 0.00001 0.00001 2.10087 A32 2.08239 -0.00000 -0.00000 -0.00000 -0.00001 2.08238 A33 2.09984 -0.00000 0.00001 -0.00001 -0.00000 2.09984 A34 2.10817 -0.00000 0.00003 -0.00002 0.00002 2.10819 A35 2.07261 0.00001 -0.00002 0.00002 0.00000 2.07261 A36 2.08608 -0.00000 -0.00001 -0.00001 -0.00002 2.08606 A37 2.03049 0.00000 0.00001 0.00000 0.00001 2.03050 A38 2.06316 0.00000 -0.00004 0.00002 -0.00002 2.06314 A39 2.17374 -0.00000 0.00004 -0.00002 0.00002 2.17376 A40 2.13448 0.00000 -0.00002 -0.00000 -0.00002 2.13445 A41 2.05491 0.00000 -0.00001 0.00001 -0.00000 2.05491 A42 2.11601 0.00000 -0.00001 -0.00001 -0.00001 2.11600 A43 2.10398 -0.00000 0.00001 0.00001 0.00001 2.10399 A44 2.18897 0.00001 -0.00001 0.00001 -0.00000 2.18897 A45 2.02705 -0.00000 0.00003 -0.00001 0.00002 2.02708 A46 2.14807 0.00000 0.00003 -0.00000 0.00003 2.14810 A47 1.93097 -0.00000 0.00003 -0.00003 0.00000 1.93098 A48 1.93976 -0.00000 -0.00002 0.00001 -0.00002 1.93974 A49 1.98896 -0.00000 -0.00000 -0.00001 -0.00001 1.98896 A50 2.19512 0.00001 0.00000 0.00001 0.00001 2.19513 A51 2.09883 -0.00000 0.00000 -0.00000 -0.00000 2.09882 A52 1.93397 0.00001 -0.00000 0.00000 0.00000 1.93397 A53 2.10046 -0.00001 0.00002 -0.00001 0.00001 2.10046 A54 2.24874 -0.00000 -0.00002 0.00001 -0.00001 2.24874 A55 1.99328 -0.00000 0.00001 -0.00001 -0.00000 1.99328 A56 2.07751 -0.00000 -0.00000 0.00000 0.00000 2.07751 A57 2.21239 0.00000 -0.00001 0.00001 -0.00000 2.21239 A58 2.12048 0.00000 -0.00000 0.00000 0.00000 2.12048 A59 2.08852 -0.00000 -0.00000 0.00000 -0.00000 2.08852 A60 2.07418 -0.00000 0.00000 -0.00000 0.00000 2.07418 A61 2.10883 0.00000 -0.00000 0.00000 -0.00000 2.10883 A62 2.10132 0.00000 0.00000 0.00000 0.00000 2.10133 A63 2.07303 -0.00000 -0.00000 -0.00000 -0.00000 2.07302 A64 2.09050 -0.00000 -0.00000 0.00000 -0.00000 2.09050 A65 2.09907 -0.00000 0.00000 -0.00000 0.00000 2.09907 A66 2.09362 0.00000 -0.00000 0.00000 0.00000 2.09362 A67 2.09356 -0.00000 0.00001 -0.00000 0.00001 2.09357 A68 2.09400 0.00000 -0.00001 0.00000 -0.00001 2.09400 A69 2.09562 -0.00000 0.00000 -0.00000 0.00000 2.09562 A70 2.09056 -0.00000 -0.00000 -0.00000 -0.00001 2.09055 A71 2.09320 0.00000 -0.00000 0.00000 0.00000 2.09321 A72 2.09943 0.00000 0.00000 0.00000 0.00001 2.09943 A73 2.10874 0.00000 -0.00000 0.00001 0.00000 2.10874 A74 2.07605 -0.00000 -0.00001 0.00000 -0.00001 2.07604 A75 2.09840 -0.00000 0.00001 -0.00001 0.00001 2.09841 A76 3.14139 0.00000 0.00004 -0.00000 0.00003 3.14143 A77 3.14189 0.00000 0.00004 -0.00008 -0.00003 3.14186 D1 0.00957 0.00000 -0.00006 0.00025 0.00019 0.00975 D2 3.12610 0.00000 -0.00002 0.00015 0.00013 3.12623 D3 -0.00830 -0.00000 0.00008 -0.00026 -0.00018 -0.00848 D4 3.13886 -0.00000 0.00014 -0.00008 0.00005 3.13892 D5 -0.81207 -0.00000 0.00006 -0.00008 -0.00001 -0.81208 D6 1.73754 -0.00000 0.00004 -0.00007 -0.00003 1.73750 D7 2.95868 -0.00000 0.00009 -0.00008 0.00000 2.95869 D8 -0.00833 0.00000 -0.00002 0.00005 0.00003 -0.00830 D9 3.13387 0.00000 -0.00001 0.00003 0.00002 3.13389 D10 0.00796 -0.00000 0.00003 -0.00010 -0.00007 0.00789 D11 -3.13078 0.00000 -0.00001 0.00000 -0.00000 -3.13079 D12 0.00013 -0.00000 0.00002 -0.00008 -0.00007 0.00007 D13 3.12651 0.00000 0.00001 0.00002 0.00003 3.12655 D14 0.00519 -0.00000 0.00000 0.00002 0.00002 0.00521 D15 -3.13700 0.00000 -0.00001 0.00004 0.00003 -3.13697 D16 -0.00539 0.00000 -0.00003 0.00012 0.00009 -0.00529 D17 3.13349 -0.00000 0.00000 0.00002 0.00003 3.13351 D18 -3.12961 -0.00000 -0.00003 0.00000 -0.00002 -3.12964 D19 0.00926 -0.00000 0.00001 -0.00009 -0.00009 0.00917 D20 -0.87290 -0.00000 -0.00004 -0.00006 -0.00010 -0.87299 D21 -3.02858 -0.00000 -0.00003 -0.00007 -0.00010 -3.02867 D22 1.18423 0.00000 -0.00006 -0.00004 -0.00010 1.18413 D23 2.24977 0.00000 -0.00004 0.00007 0.00003 2.24979 D24 0.09409 0.00000 -0.00004 0.00006 0.00003 0.09411 D25 -1.97629 0.00000 -0.00007 0.00009 0.00002 -1.97627 D26 -0.00802 -0.00000 0.00003 -0.00016 -0.00014 -0.00816 D27 -3.12607 -0.00000 -0.00002 -0.00007 -0.00009 -3.12616 D28 0.00140 -0.00000 0.00003 -0.00004 -0.00001 0.00140 D29 -3.14023 0.00000 -0.00005 0.00004 -0.00001 -3.14024 D30 1.14767 -0.00000 -0.00001 0.00003 0.00001 1.14768 D31 -1.35560 0.00000 -0.00001 0.00004 0.00003 -1.35557 D32 -2.66390 -0.00000 -0.00003 0.00003 -0.00000 -2.66391 D33 -3.02176 -0.00000 -0.00001 0.00004 0.00002 -3.02174 D34 0.75816 0.00000 -0.00001 0.00005 0.00004 0.75820 D35 -0.55014 -0.00000 -0.00003 0.00004 0.00001 -0.55014 D36 -0.92612 -0.00000 -0.00001 0.00002 0.00002 -0.92611 D37 2.85379 0.00000 0.00000 0.00004 0.00004 2.85383 D38 1.54549 -0.00000 -0.00002 0.00003 0.00000 1.54549 D39 -0.03982 0.00000 0.00006 -0.00003 0.00003 -0.03978 D40 -2.56417 0.00000 -0.00006 -0.00001 -0.00006 -2.56423 D41 2.45153 -0.00000 0.00005 -0.00003 0.00001 2.45154 D42 -0.07282 -0.00000 -0.00007 -0.00001 -0.00008 -0.07291 D43 0.09955 -0.00000 -0.00002 0.00003 0.00001 0.09955 D44 2.67133 0.00000 -0.00004 0.00005 0.00001 2.67134 D45 -2.35966 0.00000 -0.00001 0.00003 0.00002 -2.35964 D46 0.21212 0.00000 -0.00003 0.00006 0.00003 0.21215 D47 -2.85935 0.00000 -0.00018 0.00005 -0.00013 -2.85948 D48 0.29657 0.00000 -0.00016 0.00003 -0.00014 0.29643 D49 -0.26466 -0.00000 -0.00006 0.00004 -0.00003 -0.26468 D50 2.89126 -0.00000 -0.00005 0.00001 -0.00004 2.89123 D51 2.31229 -0.00000 -0.00019 0.00006 -0.00013 2.31215 D52 -0.81497 -0.00000 -0.00018 0.00003 -0.00014 -0.81512 D53 0.04413 -0.00000 0.00027 -0.00015 0.00012 0.04424 D54 3.04945 0.00000 0.00022 -0.00008 0.00014 3.04959 D55 -2.50726 -0.00000 0.00014 -0.00012 0.00001 -2.50725 D56 0.49807 0.00000 0.00008 -0.00005 0.00003 0.49810 D57 1.20707 -0.00000 0.00026 -0.00015 0.00011 1.20718 D58 -2.07079 0.00000 0.00021 -0.00008 0.00013 -2.07067 D59 -0.21068 0.00000 0.00012 -0.00006 0.00006 -0.21062 D60 -2.56415 0.00000 0.00009 -0.00003 0.00006 -2.56409 D61 2.31460 -0.00000 -0.00001 -0.00003 -0.00005 2.31456 D62 -0.03886 -0.00000 -0.00004 -0.00001 -0.00005 -0.03891 D63 3.13409 0.00000 0.00000 -0.00001 -0.00001 3.13408 D64 -0.20308 -0.00000 0.00003 -0.00003 0.00000 -0.20307 D65 -0.02198 0.00000 -0.00001 0.00002 0.00000 -0.02198 D66 2.92404 0.00000 0.00002 -0.00000 0.00001 2.92406 D67 -2.84477 0.00000 0.00003 0.00001 0.00004 -2.84472 D68 0.47807 0.00000 -0.00002 0.00003 0.00002 0.47809 D69 0.48841 0.00000 -0.00000 0.00003 0.00003 0.48844 D70 -2.47194 0.00000 -0.00005 0.00006 0.00000 -2.47194 D71 -0.26073 -0.00000 0.00002 -0.00005 -0.00003 -0.26077 D72 2.68680 -0.00000 0.00006 -0.00007 -0.00001 2.68679 D73 2.75806 0.00000 -0.00012 0.00014 0.00002 2.75808 D74 -0.24244 0.00000 -0.00006 0.00006 -0.00000 -0.24244 D75 -0.09841 0.00000 -0.00034 0.00018 -0.00016 -0.09857 D76 3.01667 0.00000 -0.00030 0.00008 -0.00022 3.01645 D77 1.23905 0.00000 -0.00039 0.00019 -0.00019 1.23886 D78 -1.92906 0.00000 -0.00034 0.00009 -0.00025 -1.92930 D79 -2.69405 0.00000 -0.00034 0.00016 -0.00018 -2.69423 D80 0.42103 -0.00000 -0.00029 0.00005 -0.00024 0.42079 D81 0.00582 0.00000 -0.00008 0.00023 0.00015 0.00597 D82 -3.13573 0.00000 0.00002 0.00014 0.00015 -3.13558 D83 3.14125 0.00000 -0.00014 0.00003 -0.00011 3.14113 D84 -0.00030 -0.00000 -0.00005 -0.00006 -0.00011 -0.00041 D85 -3.13082 -0.00000 -0.00104 -0.00019 -0.00123 -3.13205 D86 0.01079 -0.00000 -0.00105 -0.00018 -0.00123 0.00956 D87 0.01073 -0.00000 -0.00114 -0.00010 -0.00124 0.00949 D88 -3.13085 -0.00000 -0.00115 -0.00008 -0.00123 -3.13209 D89 -3.14099 -0.00000 -0.00007 0.00000 -0.00007 -3.14106 D90 0.00142 -0.00000 -0.00014 -0.00001 -0.00014 0.00127 D91 0.00058 -0.00000 -0.00006 -0.00001 -0.00007 0.00051 D92 -3.14019 -0.00000 -0.00013 -0.00002 -0.00015 -3.14034 D93 3.14135 -0.00000 0.00006 -0.00001 0.00005 3.14140 D94 -0.00014 0.00000 0.00005 -0.00001 0.00005 -0.00009 D95 -0.00022 0.00000 0.00005 0.00001 0.00005 -0.00017 D96 3.14147 0.00000 0.00004 0.00001 0.00005 3.14152 D97 -0.00051 0.00000 0.00003 0.00001 0.00004 -0.00047 D98 3.14155 0.00000 -0.00000 0.00000 -0.00000 3.14155 D99 3.14028 0.00000 0.00010 0.00002 0.00011 3.14039 D100 -0.00084 0.00000 0.00006 0.00001 0.00007 -0.00077 D101 0.00007 0.00000 0.00001 0.00000 0.00001 0.00009 D102 -3.14114 -0.00000 -0.00000 -0.00000 -0.00001 -3.14114 D103 3.14119 0.00000 0.00005 0.00001 0.00005 3.14125 D104 -0.00002 0.00000 0.00003 0.00000 0.00004 0.00002 D105 0.00028 -0.00000 -0.00002 -0.00001 -0.00003 0.00025 D106 -3.14159 -0.00000 -0.00002 -0.00000 -0.00002 3.14158 D107 3.14149 0.00000 -0.00001 -0.00000 -0.00001 3.14148 D108 -0.00038 0.00000 -0.00000 0.00000 0.00000 -0.00038 D109 -0.00020 0.00000 -0.00001 0.00000 -0.00000 -0.00021 D110 3.14129 -0.00000 -0.00000 -0.00000 -0.00000 3.14129 D111 -3.14152 -0.00000 -0.00001 -0.00000 -0.00002 -3.14153 D112 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00004 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.004867 0.000006 NO RMS Displacement 0.000844 0.000004 NO Predicted change in Energy=-9.238779D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.718787 5.281977 7.311394 2 9 0 -1.128494 7.885303 3.769400 3 9 0 3.829037 9.717008 3.941107 4 8 0 3.137577 5.679920 4.877183 5 1 0 3.379336 5.429879 3.959373 6 7 0 5.331091 7.395419 0.972717 7 7 0 4.506277 5.994860 2.525326 8 7 0 5.001475 7.110682 3.113381 9 7 0 2.013817 7.548601 8.470696 10 7 0 -0.436176 9.368424 15.443713 11 6 0 4.724213 6.216151 1.243276 12 6 0 5.483397 7.931471 2.170345 13 6 0 4.931738 7.264069 4.557172 14 6 0 3.526604 6.991065 5.057149 15 6 0 2.378709 8.046294 4.916230 16 6 0 1.041307 7.523315 4.559381 17 6 0 0.086625 8.352652 4.104177 18 6 0 0.279771 9.783784 4.200701 19 6 0 1.555644 10.217335 4.184895 20 6 0 2.588179 9.398176 4.378637 21 6 0 3.032835 7.619367 6.288962 22 6 0 2.283105 6.931372 7.359862 23 6 0 1.078285 5.486245 8.889317 24 6 0 1.327827 6.745128 9.354795 25 6 0 0.941286 7.293187 10.668049 26 6 0 0.253587 6.519253 11.609483 27 6 0 -0.102853 7.047668 12.837195 28 6 0 0.226699 8.371230 13.145709 29 6 0 0.913708 9.154409 12.214409 30 6 0 1.265064 8.615420 10.988726 31 6 0 -0.140162 8.923137 14.417174 32 1 0 4.435431 5.502434 0.485096 33 1 0 5.924716 8.890602 2.397141 34 1 0 0.835461 6.468767 4.681229 35 1 0 -0.579636 10.403268 4.450832 36 1 0 3.638475 8.424673 6.690697 37 1 0 0.564902 4.672672 9.379111 38 1 0 -0.008939 5.491456 11.387846 39 1 0 -0.635379 6.440134 13.559550 40 1 0 1.168948 10.180211 12.453875 41 1 0 1.797109 9.215661 10.261740 42 1 0 5.272576 8.263043 4.809425 43 1 0 5.593041 6.530275 5.024522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.237369 0.000000 3 F 5.956633 5.287886 0.000000 4 O 2.845471 4.928515 4.201480 0.000000 5 H 3.743707 5.136704 4.310689 0.981501 0.000000 6 N 7.595669 7.056037 4.056758 4.795757 4.073426 7 N 5.584331 6.072243 4.039490 2.739299 1.909369 8 N 5.634138 6.213447 2.975345 2.938060 2.484378 9 N 2.562929 5.664774 5.339867 4.203349 5.167752 10 N 9.352942 11.788492 12.272876 11.748546 12.726364 11 C 6.835738 6.589503 4.509505 4.001279 3.131149 12 C 6.900905 6.802662 3.010092 4.230759 3.726346 13 C 4.673059 6.142713 2.759057 2.414735 2.476200 14 C 3.357202 4.912016 2.961044 1.379432 1.914185 15 C 3.716686 3.693455 2.417768 2.485383 2.960145 16 C 3.613329 2.337336 3.600832 2.809530 3.195132 17 C 4.730670 1.344249 3.986691 4.129086 4.405169 18 C 5.658042 2.402803 3.559373 5.046423 5.349956 19 C 5.844602 3.579889 2.340528 4.854885 5.128006 20 C 5.128352 4.058769 1.353815 3.791545 4.068058 21 C 2.869753 4.871916 3.247531 2.401155 3.215728 22 C 1.743934 5.043848 4.673067 2.908599 3.875504 23 C 1.715171 6.069506 7.067586 4.513914 5.440806 24 C 2.543452 6.207266 6.663042 4.945591 5.920232 25 C 3.989562 7.226752 7.711404 6.400035 7.377150 26 C 4.706510 8.077323 9.045079 7.371957 8.335540 27 C 6.080338 9.163977 10.085906 8.702466 9.672570 28 C 6.768238 9.486193 9.975603 9.169781 10.147879 29 C 6.299479 8.780626 8.789948 8.417396 9.386004 30 C 4.984022 7.640737 7.579999 7.033806 8.001851 31 C 8.197918 10.743789 11.230884 10.595918 11.573908 32 H 7.350312 6.886361 5.484009 4.583268 3.631968 33 H 7.406882 7.255446 2.731054 4.922116 4.571228 34 H 3.017698 2.587494 4.478877 2.441397 2.841068 35 H 6.300253 2.665660 4.490787 6.025734 6.375703 36 H 3.734569 5.616840 3.044124 3.327672 4.061537 37 H 2.445028 6.682623 8.103813 5.282099 6.153696 38 H 4.432424 8.063785 9.382924 7.233590 8.164951 39 H 6.776642 9.908517 11.098799 9.497190 10.454758 40 H 7.123211 9.271728 8.930724 9.029639 9.980383 41 H 4.917779 7.244273 6.658114 6.579649 7.520334 42 H 5.270295 6.496001 2.225263 3.351915 3.511945 43 H 4.668819 6.970686 3.800100 2.602713 2.691822 6 7 8 9 10 6 N 0.000000 7 N 2.247771 0.000000 8 N 2.184528 1.355024 0.000000 9 N 8.200454 6.631281 6.149691 0.000000 10 N 15.702351 14.237047 13.663914 7.611649 0.000000 11 C 1.353579 1.319135 2.091495 7.833087 15.434340 12 C 1.320931 2.198007 1.339873 7.202708 14.604400 13 C 3.609024 2.433169 1.453590 4.889876 12.319074 14 C 4.483554 2.891766 2.442906 3.775139 11.368209 15 C 4.969053 3.801493 3.317309 3.607640 10.977227 16 C 5.593100 4.298788 4.236050 4.030483 11.138046 17 C 6.182779 5.252169 5.165261 4.840151 11.396938 18 C 6.452906 5.918291 5.533735 5.122091 11.273439 19 C 5.703972 5.411995 4.761637 5.069532 11.465121 20 C 4.809875 4.323936 3.557738 4.527225 11.470986 21 C 5.796084 4.356032 3.770759 2.409018 9.944984 22 C 7.092332 5.402989 5.045224 1.299015 8.870308 23 C 9.187157 7.246393 7.168798 2.302993 7.766918 24 C 9.311725 7.570145 7.251522 1.377600 6.860635 25 C 10.643321 8.983248 8.578546 2.458438 5.386184 26 C 11.819031 10.044017 9.750691 3.742987 4.826476 27 C 13.054290 11.344035 10.982290 4.878272 3.505845 28 C 13.235889 11.694206 11.181909 5.072106 2.591259 29 C 12.205857 10.805907 10.184075 4.219508 3.506622 30 C 10.878484 9.434084 8.845680 2.835350 4.827851 31 C 14.595272 13.098865 12.549788 6.472216 1.157448 32 H 2.150203 2.100009 3.132850 8.591904 16.199958 33 H 2.148708 3.227030 2.129199 7.347392 14.522476 34 H 5.901053 4.283386 4.497319 4.112739 11.218562 35 H 7.488734 7.000582 6.616548 5.570856 11.042415 36 H 6.051414 4.899734 4.047411 2.564256 9.700965 37 H 10.039789 8.016046 8.055213 3.345974 7.735091 38 H 11.858158 9.959160 9.807799 4.102822 5.627030 39 H 13.962080 12.181502 11.888911 5.843233 3.487784 40 H 12.525792 11.279672 10.552493 4.848184 3.489206 41 H 10.103873 8.807114 8.111593 2.456398 5.644798 42 H 3.934021 3.308924 2.068332 4.953265 12.120223 43 H 4.151411 2.777357 2.083095 5.071877 12.367946 11 12 13 14 15 11 C 0.000000 12 C 2.092400 0.000000 13 C 3.481825 2.539035 0.000000 14 C 4.071902 3.612069 1.516215 0.000000 15 C 4.726669 4.146343 2.694207 1.565576 0.000000 16 C 5.125332 5.060262 3.899060 2.589936 1.479694 17 C 5.852915 5.748239 4.986515 3.820410 2.450905 18 C 6.420859 5.884822 5.302530 4.367460 2.817161 19 C 5.890876 4.970999 4.500930 3.879991 2.434278 20 C 4.951607 3.925566 3.174674 2.671180 1.469854 21 C 5.503519 4.802674 2.594449 1.468310 1.579411 22 C 6.624437 6.178443 3.870531 2.617697 2.687661 23 C 8.502205 8.398139 6.064424 4.790017 4.902078 24 C 8.809767 8.384062 6.022844 4.833722 4.743231 25 C 10.212584 9.656560 7.298449 6.185252 5.976351 26 C 11.293211 10.883134 8.495583 7.339505 7.186628 27 C 12.586140 12.073483 9.692920 8.585178 8.360447 28 C 12.905034 12.177228 9.855260 8.844153 8.512406 29 C 11.979944 11.102291 8.851622 7.920458 7.525793 30 C 10.615837 9.799284 7.525658 6.552610 6.199945 31 C 14.301801 13.512685 11.211437 10.236609 9.868207 32 H 1.080566 3.136640 4.464469 4.893430 5.507837 33 H 3.150445 1.079876 2.880512 4.053989 4.430895 34 H 5.196703 5.481546 4.174611 2.767013 2.219331 35 H 7.480052 6.933309 6.343589 5.373263 3.811001 36 H 5.977524 4.907196 2.751629 2.176288 2.208826 37 H 9.266823 9.315454 7.002549 5.729397 5.881201 38 H 11.217852 11.003716 8.614554 7.404500 7.355941 39 H 13.433763 13.014511 10.616707 9.482429 9.293624 40 H 12.410931 11.376392 9.220650 8.392899 7.926740 41 H 9.944732 8.983793 6.795344 5.918425 5.502741 42 H 4.148239 2.668170 1.085242 2.174330 2.903937 43 H 3.892475 3.181462 1.092791 2.117440 3.555554 16 17 18 19 20 16 C 0.000000 17 C 1.344034 0.000000 18 C 2.412116 1.447329 0.000000 19 C 2.768126 2.375200 1.347616 0.000000 20 C 2.437331 2.725109 2.347147 1.332173 0.000000 21 C 2.639481 3.740474 4.077363 3.654945 2.647871 22 C 3.120120 4.176607 4.704242 4.626788 3.881480 23 C 4.785328 5.665443 6.410116 6.688996 6.158670 24 C 4.866586 5.629716 6.074252 6.231853 5.778347 25 C 6.113818 6.703531 6.961843 7.138582 6.833734 26 C 7.164675 7.727797 8.096166 8.396170 8.125494 27 C 8.370038 8.832015 9.067621 9.362676 9.182251 28 C 8.666462 9.042637 9.056009 9.245020 9.137437 29 C 7.827911 8.191627 8.063343 8.124961 8.016395 30 C 6.525276 6.989620 6.957957 6.995905 6.786502 31 C 10.026537 10.331254 10.261256 10.452285 10.413536 32 H 5.674843 6.335108 7.028882 6.649208 5.809372 33 H 5.512935 6.106282 5.992997 4.903578 3.913623 34 H 1.081337 2.107787 3.395443 3.849256 3.427100 35 H 3.306564 2.183827 1.088535 2.159795 3.324225 36 H 3.478539 4.394418 4.396379 3.718987 2.719642 37 H 5.619869 6.449491 7.281531 7.661902 7.171386 38 H 7.201347 7.826073 8.376305 8.755819 8.434245 39 H 9.218871 9.673835 9.980258 10.341759 10.170078 40 H 8.330571 8.615617 8.310395 8.278100 8.236216 41 H 5.996013 6.448731 6.273856 6.163579 5.938855 42 H 4.302715 5.234452 5.254645 4.245571 2.946200 43 H 4.681962 5.872709 6.284491 5.531722 4.203715 21 22 23 24 25 21 C 0.000000 22 C 1.477247 0.000000 23 C 3.890029 2.424710 0.000000 24 C 3.615339 2.219685 1.365184 0.000000 25 C 4.863884 3.588243 2.539232 1.474591 0.000000 26 C 6.102656 4.727374 3.024324 2.507714 1.399358 27 C 7.282769 5.975575 4.406684 3.776968 2.419856 28 C 7.446790 6.306982 5.212026 4.269394 2.794926 29 C 6.477497 5.512148 4.953660 3.762117 2.419946 30 C 5.119074 4.128084 3.772816 2.484283 1.398558 31 C 8.822447 7.723019 6.622239 5.703193 4.228736 32 H 6.335104 7.344165 9.049951 9.480139 10.913678 33 H 5.012513 6.459761 8.787827 8.610656 9.787452 34 H 2.955864 3.079731 4.328085 4.707549 6.044243 35 H 4.917191 5.358339 6.828321 6.408530 7.116150 36 H 1.084762 2.124796 4.474691 3.906070 4.937044 37 H 4.931808 3.483004 1.079519 2.208556 2.944508 38 H 6.307060 4.852987 2.724836 2.737139 2.160387 39 H 8.228477 6.869862 5.065335 4.650501 3.402110 40 H 6.930955 6.143718 5.894711 4.629183 3.402339 41 H 4.456247 3.724925 4.038416 2.673259 2.143228 42 H 2.760396 4.149097 6.476743 6.206891 7.350113 43 H 3.056073 4.070671 6.034042 6.081897 7.353247 26 27 28 29 30 26 C 0.000000 27 C 1.383311 0.000000 28 C 2.406353 1.398428 0.000000 29 C 2.783118 2.420664 1.397380 0.000000 30 C 2.408805 2.783142 2.406327 1.384290 0.000000 31 C 3.717100 2.452573 1.433811 2.452816 3.718012 32 H 11.927854 13.249834 13.646777 12.779524 11.404742 33 H 11.074848 12.195193 12.176571 11.025360 9.777700 34 H 6.952829 8.230148 8.696975 7.997974 6.676615 35 H 8.186948 9.045355 8.965503 8.003927 7.024485 36 H 6.267579 7.326193 7.301387 6.202278 4.913503 37 H 2.912273 4.247922 5.289704 5.314748 4.315825 38 H 1.083701 2.128668 3.382115 3.866743 3.397282 39 H 2.144594 1.083734 2.154896 3.402406 3.866871 40 H 3.866976 3.402534 2.153806 1.083864 2.145803 41 H 3.386664 3.865620 3.390653 2.144077 1.082530 42 H 8.629707 9.737425 9.745061 8.638753 7.373471 43 H 8.477712 9.682394 9.906584 8.970881 7.658389 31 32 33 34 35 31 C 0.000000 32 H 15.057890 0.000000 33 H 13.463470 4.165761 0.000000 34 H 10.087834 5.612585 6.081353 0.000000 35 H 10.085232 8.055813 6.986588 4.187586 0.000000 36 H 8.615394 6.905368 4.886575 3.964898 5.169555 37 H 6.629151 9.735142 9.760454 5.036790 7.644451 38 H 4.579354 11.773805 11.295806 6.829851 8.519023 39 H 2.673213 14.054669 13.177216 8.999376 9.933694 40 H 2.673677 13.259078 11.199032 8.619747 8.194876 41 H 4.594151 10.785711 8.887898 6.293830 6.389521 42 H 11.047276 5.198230 2.576477 4.787885 6.241597 43 H 11.261319 4.796135 3.547433 4.770345 7.309660 36 37 38 39 40 36 H 0.000000 37 H 5.545442 0.000000 38 H 6.631033 2.243817 0.000000 39 H 8.329787 4.694748 2.451268 0.000000 40 H 6.511120 6.336563 4.950582 4.297243 0.000000 41 H 4.094952 4.789167 4.289479 4.949354 2.475964 42 H 2.497117 7.478969 8.879848 10.714084 8.885545 43 H 3.191428 6.906179 8.541265 10.566363 9.385622 41 42 43 41 H 0.000000 42 H 6.535602 0.000000 43 H 7.003488 1.775231 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3198070 0.0637408 0.0616071 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.1184981557 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-980.chk" B after Tr= 0.000836 -0.000689 0.000454 Rot= 1.000000 0.000014 -0.000008 -0.000037 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2468. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2421 2031. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3068. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2575 1355. Error on total polarization charges = 0.00951 SCF Done: E(RCAM-B3LYP) = -1754.11767139 A.U. after 7 cycles NFock= 7 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 -0.000011173 -0.000004043 -0.000002720 2 9 -0.000010179 -0.000007521 -0.000002745 3 9 -0.000009409 -0.000005138 0.000006637 4 8 0.000004341 -0.000014320 -0.000016228 5 1 -0.000006787 0.000002114 0.000009098 6 7 0.000009767 0.000000939 -0.000023432 7 7 -0.000002656 0.000011590 0.000001274 8 7 -0.000000396 -0.000002885 -0.000015981 9 7 -0.000007577 0.000000427 0.000001283 10 7 0.000006884 -0.000011834 -0.000022475 11 6 -0.000005064 -0.000010801 0.000013474 12 6 -0.000005907 -0.000005706 0.000031840 13 6 -0.000006922 -0.000005203 0.000003463 14 6 0.000011070 0.000024335 -0.000003582 15 6 -0.000002404 -0.000016004 0.000007799 16 6 -0.000004763 0.000010150 -0.000000959 17 6 0.000016793 0.000006322 0.000000071 18 6 -0.000000455 0.000001816 0.000001718 19 6 -0.000001655 -0.000006412 -0.000004060 20 6 0.000019178 0.000016175 -0.000006913 21 6 -0.000001819 -0.000005224 0.000006944 22 6 0.000005534 -0.000002967 0.000001528 23 6 0.000011320 0.000006280 -0.000000476 24 6 -0.000004940 0.000003311 -0.000000264 25 6 0.000001135 0.000007311 0.000000379 26 6 0.000002411 0.000001965 -0.000009974 27 6 -0.000001495 0.000008999 0.000008009 28 6 -0.000002247 -0.000008319 0.000000237 29 6 -0.000001324 0.000006402 0.000008427 30 6 -0.000001985 -0.000018637 -0.000006688 31 6 -0.000008602 0.000013671 0.000021943 32 1 0.000001133 0.000001511 -0.000003274 33 1 -0.000000178 0.000001517 0.000000218 34 1 -0.000000628 -0.000001655 -0.000001835 35 1 0.000005622 0.000003959 0.000003342 36 1 0.000001820 0.000002661 -0.000002191 37 1 -0.000000309 -0.000002852 -0.000002491 38 1 -0.000002443 -0.000000809 -0.000000741 39 1 -0.000001042 0.000000351 -0.000001143 40 1 -0.000000216 -0.000002630 0.000000100 41 1 0.000001106 0.000001586 -0.000001169 42 1 -0.000001297 0.000001535 0.000001050 43 1 0.000005757 -0.000001967 0.000000507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031840 RMS 0.000008246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026165 RMS 0.000004043 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= -8.96D-09 DEPred=-9.24D-09 R= 9.69D-01 Trust test= 9.69D-01 RLast= 2.62D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00064 0.00218 0.00506 0.01023 0.01093 Eigenvalues --- 0.01425 0.01459 0.01552 0.01753 0.01804 Eigenvalues --- 0.01858 0.01885 0.01969 0.02096 0.02119 Eigenvalues --- 0.02130 0.02170 0.02175 0.02206 0.02209 Eigenvalues --- 0.02227 0.02235 0.02239 0.02342 0.02397 Eigenvalues --- 0.02424 0.02501 0.02523 0.02537 0.02616 Eigenvalues --- 0.02996 0.03411 0.03889 0.04752 0.04804 Eigenvalues --- 0.05534 0.05780 0.05936 0.06567 0.07126 Eigenvalues --- 0.08582 0.08860 0.09328 0.11225 0.12689 Eigenvalues --- 0.13170 0.15829 0.15891 0.15944 0.15993 Eigenvalues --- 0.16000 0.16001 0.16009 0.16104 0.16407 Eigenvalues --- 0.16934 0.17905 0.18162 0.20543 0.21186 Eigenvalues --- 0.22034 0.22740 0.22921 0.23146 0.23620 Eigenvalues --- 0.23939 0.24154 0.24362 0.24701 0.24999 Eigenvalues --- 0.25052 0.25591 0.25920 0.26192 0.27867 Eigenvalues --- 0.29622 0.30226 0.31508 0.31855 0.33020 Eigenvalues --- 0.33245 0.33389 0.34580 0.34997 0.35115 Eigenvalues --- 0.35271 0.35326 0.35387 0.35448 0.35475 Eigenvalues --- 0.35511 0.35708 0.35725 0.35795 0.35864 Eigenvalues --- 0.35980 0.36183 0.36465 0.40414 0.42194 Eigenvalues --- 0.42752 0.43814 0.45554 0.46039 0.46661 Eigenvalues --- 0.47031 0.47810 0.48200 0.49736 0.49828 Eigenvalues --- 0.50706 0.51495 0.52484 0.53172 0.54510 Eigenvalues --- 0.56228 0.56609 0.57515 0.59405 0.61091 Eigenvalues --- 0.64946 0.66266 1.60154 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-7.38334748D-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: 1.70696 -0.70696 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00055293 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00001 0.00000 0.00001 3.29557 R2 3.24120 -0.00000 -0.00001 -0.00000 -0.00001 3.24119 R3 2.54026 0.00001 -0.00001 0.00001 0.00000 2.54026 R4 2.55834 -0.00001 0.00001 -0.00001 0.00000 2.55834 R5 1.85477 -0.00001 -0.00001 -0.00001 -0.00002 1.85475 R6 2.60675 0.00001 0.00000 0.00001 0.00002 2.60677 R7 2.55789 0.00001 0.00001 0.00001 0.00002 2.55791 R8 2.49620 0.00002 -0.00000 0.00002 0.00001 2.49621 R9 2.56062 -0.00001 0.00000 -0.00001 -0.00001 2.56062 R10 2.49280 -0.00000 -0.00001 -0.00000 -0.00001 2.49280 R11 2.53199 -0.00002 0.00000 -0.00002 -0.00001 2.53198 R12 2.74689 -0.00000 -0.00000 0.00000 -0.00000 2.74688 R13 2.45478 0.00000 0.00000 0.00000 0.00000 2.45479 R14 2.60329 -0.00001 0.00000 -0.00000 0.00000 2.60329 R15 2.18726 -0.00003 0.00002 -0.00001 0.00001 2.18727 R16 2.04197 0.00000 -0.00000 0.00000 0.00000 2.04197 R17 2.04067 0.00000 -0.00000 0.00000 0.00000 2.04067 R18 2.86523 -0.00001 0.00001 -0.00002 -0.00001 2.86522 R19 2.05081 0.00000 -0.00000 0.00000 0.00000 2.05081 R20 2.06508 0.00000 -0.00000 0.00000 0.00000 2.06508 R21 2.95851 -0.00001 -0.00004 -0.00002 -0.00005 2.95846 R22 2.77470 0.00000 -0.00000 0.00001 0.00000 2.77471 R23 2.79622 -0.00000 -0.00000 -0.00000 -0.00001 2.79621 R24 2.77762 0.00001 -0.00001 0.00001 0.00000 2.77762 R25 2.98465 -0.00000 0.00004 -0.00001 0.00003 2.98468 R26 2.53986 -0.00001 -0.00000 -0.00000 -0.00001 2.53985 R27 2.04343 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73505 0.00000 0.00001 -0.00000 0.00001 2.73507 R29 2.54662 -0.00000 0.00000 0.00000 0.00000 2.54663 R30 2.05703 -0.00000 -0.00000 -0.00000 -0.00000 2.05703 R31 2.51744 -0.00000 -0.00000 -0.00000 -0.00000 2.51744 R32 2.79159 -0.00000 -0.00000 0.00000 -0.00000 2.79159 R33 2.04990 0.00000 -0.00000 0.00000 0.00000 2.04990 R34 2.57982 -0.00000 -0.00000 -0.00000 -0.00000 2.57982 R35 2.03999 0.00000 -0.00000 0.00000 -0.00000 2.03999 R36 2.78657 -0.00000 -0.00000 -0.00000 -0.00000 2.78657 R37 2.64440 -0.00000 -0.00000 -0.00000 -0.00000 2.64440 R38 2.64289 -0.00001 0.00000 -0.00001 -0.00001 2.64288 R39 2.61408 0.00001 0.00000 0.00001 0.00001 2.61409 R40 2.04790 0.00000 -0.00000 0.00000 -0.00000 2.04790 R41 2.64265 -0.00001 -0.00000 -0.00000 -0.00001 2.64264 R42 2.04796 -0.00000 -0.00000 -0.00000 -0.00000 2.04796 R43 2.64067 -0.00000 0.00000 -0.00000 0.00000 2.64067 R44 2.70951 0.00000 -0.00000 0.00000 -0.00000 2.70951 R45 2.61593 0.00001 -0.00000 0.00001 0.00001 2.61594 R46 2.04821 -0.00000 -0.00000 -0.00000 -0.00000 2.04820 R47 2.04568 0.00000 -0.00000 0.00000 0.00000 2.04569 A1 1.55343 -0.00000 0.00000 -0.00000 -0.00000 1.55343 A2 1.86991 0.00000 -0.00001 0.00002 0.00001 1.86992 A3 1.79674 -0.00001 0.00000 -0.00001 -0.00001 1.79672 A4 1.79596 0.00000 0.00001 -0.00000 0.00001 1.79596 A5 1.90757 0.00001 -0.00000 0.00001 0.00000 1.90757 A6 2.09488 -0.00000 -0.00000 0.00000 -0.00000 2.09488 A7 2.28061 -0.00001 0.00001 -0.00001 0.00000 2.28061 A8 1.95508 0.00000 0.00000 0.00000 0.00000 1.95509 A9 1.99818 0.00000 -0.00000 0.00000 -0.00000 1.99818 A10 2.15918 -0.00000 0.00001 -0.00001 -0.00001 2.15917 A11 2.12583 0.00000 -0.00000 0.00001 0.00001 2.12584 A12 1.92630 0.00000 0.00000 0.00000 0.00001 1.92630 A13 2.21177 -0.00000 0.00002 -0.00001 0.00001 2.21178 A14 2.14512 -0.00000 -0.00002 0.00000 -0.00002 2.14510 A15 1.93156 -0.00001 0.00000 -0.00002 -0.00001 1.93155 A16 1.88908 0.00000 0.00000 -0.00000 0.00000 1.88909 A17 1.90170 -0.00000 -0.00000 0.00001 0.00000 1.90170 A18 1.96076 0.00000 -0.00000 -0.00000 -0.00001 1.96075 A19 1.87432 0.00000 -0.00000 0.00001 0.00001 1.87433 A20 1.90566 -0.00000 0.00000 0.00000 0.00000 1.90567 A21 1.97086 -0.00000 -0.00000 -0.00000 -0.00001 1.97086 A22 2.00659 0.00000 -0.00000 -0.00001 -0.00001 2.00658 A23 2.00572 0.00000 -0.00000 0.00002 0.00002 2.00573 A24 2.12757 -0.00000 -0.00001 -0.00001 -0.00002 2.12755 A25 2.10742 0.00000 -0.00000 0.00001 0.00001 2.10743 A26 2.03330 0.00000 0.00002 0.00001 0.00003 2.03332 A27 2.15119 -0.00001 0.00003 -0.00003 -0.00001 2.15118 A28 1.94515 0.00000 -0.00001 0.00000 -0.00001 1.94515 A29 2.08105 0.00000 -0.00001 0.00001 0.00001 2.08106 A30 2.10305 -0.00000 -0.00003 0.00001 -0.00002 2.10303 A31 2.10087 0.00000 0.00000 0.00000 0.00001 2.10088 A32 2.08238 -0.00000 -0.00000 -0.00000 -0.00000 2.08238 A33 2.09984 -0.00000 -0.00000 -0.00000 -0.00000 2.09984 A34 2.10819 -0.00001 0.00001 -0.00001 -0.00000 2.10819 A35 2.07261 0.00001 0.00000 0.00002 0.00002 2.07263 A36 2.08606 -0.00000 -0.00001 -0.00001 -0.00002 2.08604 A37 2.03050 -0.00000 0.00001 -0.00001 -0.00000 2.03050 A38 2.06314 0.00000 -0.00001 0.00002 0.00000 2.06315 A39 2.17376 -0.00000 0.00001 -0.00001 -0.00000 2.17375 A40 2.13445 0.00000 -0.00002 0.00001 -0.00001 2.13445 A41 2.05491 -0.00000 -0.00000 -0.00001 -0.00001 2.05491 A42 2.11600 0.00001 -0.00001 0.00002 0.00001 2.11601 A43 2.10399 -0.00000 0.00001 -0.00001 0.00000 2.10399 A44 2.18897 0.00001 -0.00000 0.00002 0.00002 2.18899 A45 2.02708 -0.00000 0.00002 -0.00001 0.00000 2.02708 A46 2.14810 0.00000 0.00002 -0.00001 0.00001 2.14811 A47 1.93098 -0.00000 0.00000 -0.00001 -0.00001 1.93096 A48 1.93974 0.00000 -0.00001 0.00001 -0.00000 1.93974 A49 1.98896 0.00000 -0.00001 0.00000 -0.00000 1.98895 A50 2.19513 0.00000 0.00001 0.00001 0.00001 2.19515 A51 2.09882 -0.00000 -0.00000 -0.00001 -0.00001 2.09882 A52 1.93397 0.00001 0.00000 0.00001 0.00001 1.93398 A53 2.10046 -0.00001 0.00000 -0.00001 -0.00001 2.10046 A54 2.24874 0.00000 -0.00001 0.00001 0.00000 2.24874 A55 1.99328 -0.00000 -0.00000 -0.00000 -0.00000 1.99328 A56 2.07751 -0.00000 0.00000 -0.00000 0.00000 2.07751 A57 2.21239 0.00000 -0.00000 0.00000 0.00000 2.21239 A58 2.12048 0.00000 0.00000 0.00000 0.00000 2.12049 A59 2.08852 -0.00000 -0.00000 0.00000 -0.00000 2.08852 A60 2.07418 -0.00000 0.00000 -0.00000 -0.00000 2.07418 A61 2.10883 0.00000 -0.00000 0.00000 0.00000 2.10883 A62 2.10133 -0.00000 0.00000 0.00000 0.00000 2.10133 A63 2.07302 -0.00000 -0.00000 -0.00000 -0.00000 2.07302 A64 2.09050 0.00000 -0.00000 0.00000 -0.00000 2.09049 A65 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09906 A66 2.09362 -0.00000 0.00000 0.00000 0.00000 2.09363 A67 2.09357 -0.00000 0.00000 -0.00000 0.00000 2.09357 A68 2.09400 0.00000 -0.00001 0.00000 -0.00000 2.09399 A69 2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A70 2.09055 -0.00000 -0.00000 -0.00000 -0.00001 2.09054 A71 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A72 2.09943 0.00000 0.00000 0.00000 0.00000 2.09943 A73 2.10874 0.00000 0.00000 0.00000 0.00001 2.10875 A74 2.07604 -0.00000 -0.00001 0.00000 -0.00000 2.07603 A75 2.09841 -0.00000 0.00000 -0.00001 -0.00000 2.09840 A76 3.14143 -0.00000 0.00002 -0.00000 0.00002 3.14145 A77 3.14186 0.00000 -0.00002 0.00001 -0.00001 3.14185 D1 0.00975 -0.00000 0.00013 -0.00023 -0.00009 0.00966 D2 3.12623 -0.00000 0.00009 -0.00013 -0.00004 3.12619 D3 -0.00848 0.00000 -0.00013 0.00023 0.00010 -0.00837 D4 3.13892 0.00000 0.00004 0.00009 0.00013 3.13905 D5 -0.81208 -0.00000 -0.00001 -0.00002 -0.00003 -0.81211 D6 1.73750 -0.00000 -0.00002 -0.00006 -0.00008 1.73742 D7 2.95869 -0.00000 0.00000 -0.00006 -0.00006 2.95863 D8 -0.00830 -0.00000 0.00002 -0.00004 -0.00002 -0.00832 D9 3.13389 -0.00000 0.00002 -0.00004 -0.00003 3.13387 D10 0.00789 0.00000 -0.00005 0.00011 0.00006 0.00795 D11 -3.13079 0.00000 -0.00000 0.00001 0.00000 -3.13078 D12 0.00007 0.00000 -0.00005 0.00012 0.00007 0.00014 D13 3.12655 0.00000 0.00002 0.00009 0.00011 3.12666 D14 0.00521 -0.00000 0.00002 -0.00005 -0.00003 0.00518 D15 -3.13697 -0.00000 0.00002 -0.00004 -0.00002 -3.13699 D16 -0.00529 -0.00000 0.00006 -0.00015 -0.00009 -0.00538 D17 3.13351 -0.00000 0.00002 -0.00005 -0.00003 3.13348 D18 -3.12964 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0.00001 -0.00003 -0.00002 -0.92612 D37 2.85383 0.00000 0.00003 0.00002 0.00005 2.85388 D38 1.54549 0.00000 0.00000 0.00002 0.00002 1.54551 D39 -0.03978 0.00000 0.00002 0.00001 0.00004 -0.03975 D40 -2.56423 0.00000 -0.00004 0.00006 0.00001 -2.56422 D41 2.45154 -0.00000 0.00001 -0.00003 -0.00002 2.45152 D42 -0.07291 -0.00000 -0.00006 0.00001 -0.00005 -0.07295 D43 0.09955 -0.00000 0.00000 0.00000 0.00001 0.09956 D44 2.67134 0.00000 0.00001 0.00004 0.00005 2.67139 D45 -2.35964 -0.00000 0.00002 -0.00004 -0.00002 -2.35966 D46 0.21215 0.00000 0.00002 -0.00000 0.00002 0.21216 D47 -2.85948 0.00000 -0.00009 0.00004 -0.00005 -2.85953 D48 0.29643 0.00000 -0.00010 0.00003 -0.00007 0.29636 D49 -0.26468 -0.00000 -0.00002 -0.00001 -0.00003 -0.26472 D50 2.89123 -0.00000 -0.00003 -0.00002 -0.00005 2.89118 D51 2.31215 -0.00000 -0.00009 0.00003 -0.00007 2.31209 D52 -0.81512 -0.00000 -0.00010 0.00002 -0.00008 -0.81520 D53 0.04424 -0.00000 0.00008 -0.00004 0.00004 0.04429 D54 3.04959 -0.00000 0.00010 -0.00005 0.00005 3.04964 D55 -2.50725 0.00000 0.00001 -0.00000 0.00001 -2.50724 D56 0.49810 -0.00000 0.00002 -0.00000 0.00002 0.49812 D57 1.20718 -0.00000 0.00008 -0.00004 0.00004 1.20721 D58 -2.07067 -0.00000 0.00009 -0.00004 0.00005 -2.07062 D59 -0.21062 0.00000 0.00004 -0.00002 0.00003 -0.21060 D60 -2.56409 0.00000 0.00004 -0.00001 0.00004 -2.56405 D61 2.31456 -0.00000 -0.00003 0.00002 -0.00001 2.31455 D62 -0.03891 0.00000 -0.00003 0.00004 0.00000 -0.03891 D63 3.13408 0.00000 -0.00001 0.00001 0.00001 3.13409 D64 -0.20307 0.00000 0.00000 -0.00000 -0.00000 -0.20307 D65 -0.02198 0.00000 0.00000 0.00002 0.00002 -0.02195 D66 2.92406 0.00000 0.00001 0.00001 0.00002 2.92407 D67 -2.84472 -0.00000 0.00003 0.00001 0.00005 -2.84468 D68 0.47809 0.00000 0.00001 0.00004 0.00005 0.47813 D69 0.48844 0.00000 0.00002 0.00003 0.00005 0.48849 D70 -2.47194 0.00000 0.00000 0.00005 0.00006 -2.47188 D71 -0.26077 -0.00000 -0.00002 -0.00005 -0.00007 -0.26084 D72 2.68679 -0.00000 -0.00001 -0.00007 -0.00008 2.68671 D73 2.75808 0.00000 0.00001 0.00003 0.00004 2.75813 D74 -0.24244 0.00000 -0.00000 0.00004 0.00004 -0.24240 D75 -0.09857 0.00000 -0.00012 0.00001 -0.00011 -0.09868 D76 3.01645 0.00000 -0.00016 0.00011 -0.00005 3.01640 D77 1.23886 0.00000 -0.00013 0.00001 -0.00013 1.23873 D78 -1.92930 0.00000 -0.00017 0.00011 -0.00007 -1.92937 D79 -2.69423 -0.00000 -0.00013 -0.00002 -0.00015 -2.69438 D80 0.42079 0.00000 -0.00017 0.00008 -0.00009 0.42070 D81 0.00597 -0.00000 0.00010 -0.00020 -0.00009 0.00588 D82 -3.13558 -0.00000 0.00011 -0.00012 -0.00001 -3.13558 D83 3.14113 -0.00000 -0.00008 -0.00005 -0.00013 3.14101 D84 -0.00041 0.00000 -0.00008 0.00003 -0.00004 -0.00045 D85 -3.13205 -0.00000 -0.00087 -0.00002 -0.00089 -3.13295 D86 0.00956 -0.00000 -0.00087 -0.00003 -0.00090 0.00866 D87 0.00949 -0.00000 -0.00088 -0.00010 -0.00098 0.00851 D88 -3.13209 -0.00000 -0.00087 -0.00011 -0.00098 -3.13307 D89 -3.14106 -0.00000 -0.00005 -0.00001 -0.00005 -3.14111 D90 0.00127 -0.00000 -0.00010 -0.00001 -0.00011 0.00116 D91 0.00051 -0.00000 -0.00005 0.00000 -0.00005 0.00046 D92 -3.14034 -0.00000 -0.00011 -0.00000 -0.00011 -3.14045 D93 3.14140 0.00000 0.00004 0.00001 0.00004 3.14144 D94 -0.00009 0.00000 0.00003 0.00001 0.00004 -0.00005 D95 -0.00017 0.00000 0.00004 0.00000 0.00004 -0.00013 D96 3.14152 0.00000 0.00004 0.00000 0.00004 3.14156 D97 -0.00047 0.00000 0.00003 -0.00000 0.00003 -0.00045 D98 3.14155 0.00000 -0.00000 -0.00000 -0.00000 3.14155 D99 3.14039 0.00000 0.00008 0.00000 0.00008 3.14048 D100 -0.00077 0.00000 0.00005 0.00000 0.00005 -0.00072 D101 0.00009 -0.00000 0.00001 -0.00000 0.00001 0.00009 D102 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D103 3.14125 0.00000 0.00004 -0.00000 0.00004 3.14129 D104 0.00002 -0.00000 0.00003 -0.00000 0.00002 0.00004 D105 0.00025 0.00000 -0.00002 0.00000 -0.00002 0.00023 D106 3.14158 0.00000 -0.00001 0.00000 -0.00001 3.14157 D107 3.14148 0.00000 -0.00001 0.00000 -0.00001 3.14147 D108 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D109 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D110 3.14129 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D111 -3.14153 -0.00000 -0.00001 -0.00000 -0.00001 -3.14154 D112 -0.00004 -0.00000 -0.00001 -0.00000 -0.00001 -0.00005 Item Value Threshold Converged? Maximum Force 0.000026 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.003165 0.000006 NO RMS Displacement 0.000553 0.000004 NO Predicted change in Energy=-7.101333D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.718801 5.281993 7.311433 2 9 0 -1.128560 7.884733 3.769265 3 9 0 3.828755 9.717029 3.940977 4 8 0 3.137768 5.679938 4.877218 5 1 0 3.379539 5.429918 3.959416 6 7 0 5.331217 7.395522 0.972746 7 7 0 4.506403 5.995001 2.525395 8 7 0 5.001468 7.110900 3.113409 9 7 0 2.013721 7.548666 8.470673 10 7 0 -0.435872 9.368429 15.443844 11 6 0 4.724432 6.216206 1.243351 12 6 0 5.483333 7.931688 2.170353 13 6 0 4.931717 7.264324 4.557195 14 6 0 3.526619 6.991149 5.057167 15 6 0 2.378604 8.046192 4.916141 16 6 0 1.041275 7.523043 4.559277 17 6 0 0.086494 8.352246 4.104047 18 6 0 0.279475 9.783406 4.200565 19 6 0 1.555297 10.217108 4.184711 20 6 0 2.587923 9.398077 4.378496 21 6 0 3.032733 7.619439 6.288943 22 6 0 2.283061 6.931416 7.359861 23 6 0 1.078395 5.486241 8.889393 24 6 0 1.327803 6.745171 9.354810 25 6 0 0.941280 7.293232 10.668067 26 6 0 0.252727 6.519609 11.609130 27 6 0 -0.103629 7.048008 12.836879 28 6 0 0.226847 8.371245 13.145786 29 6 0 0.914678 9.154128 12.214843 30 6 0 1.265950 8.615149 10.989128 31 6 0 -0.139928 8.923133 14.417283 32 1 0 4.435787 5.502406 0.485198 33 1 0 5.924519 8.890885 2.397133 34 1 0 0.835568 6.468465 4.681122 35 1 0 -0.579992 10.402792 4.450731 36 1 0 3.638236 8.424864 6.690645 37 1 0 0.565183 4.672606 9.379263 38 1 0 -0.010590 5.492088 11.387160 39 1 0 -0.636823 6.440715 13.558942 40 1 0 1.170623 10.179683 12.454608 41 1 0 1.798626 9.215160 10.262412 42 1 0 5.272410 8.263356 4.809416 43 1 0 5.593125 6.530640 5.024569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.237239 0.000000 3 F 5.956628 5.287889 0.000000 4 O 2.845563 4.928512 4.201442 0.000000 5 H 3.743788 5.136656 4.310622 0.981491 0.000000 6 N 7.595755 7.056101 4.056745 4.795764 4.073431 7 N 5.584377 6.072158 4.039377 2.739252 1.909334 8 N 5.634199 6.213389 2.975237 2.938035 2.484367 9 N 2.562932 5.664813 5.339877 4.203396 5.167784 10 N 9.352951 11.788849 12.272918 11.748593 12.726402 11 C 6.835802 6.589517 4.509455 4.001260 3.131133 12 C 6.900963 6.802635 3.010013 4.230741 3.726332 13 C 4.673146 6.142694 2.758987 2.414736 2.476215 14 C 3.357251 4.912014 2.961012 1.379442 1.914192 15 C 3.716659 3.693453 2.417763 2.485357 2.960082 16 C 3.613268 2.337333 3.600821 2.809520 3.195072 17 C 4.730561 1.344249 3.986695 4.129079 4.405118 18 C 5.657904 2.402820 3.559379 5.046399 5.349898 19 C 5.844526 3.579897 2.340533 4.854862 5.127944 20 C 5.128317 4.058771 1.353816 3.791518 4.067994 21 C 2.869766 4.871911 3.247534 2.401179 3.215738 22 C 1.743941 5.043843 4.673070 2.908648 3.875537 23 C 1.715166 6.069524 7.067593 4.513987 5.440874 24 C 2.543454 6.207305 6.663053 4.945656 5.920286 25 C 3.989563 7.226865 7.711422 6.400094 7.377197 26 C 4.706514 8.076819 9.045001 7.372052 8.335617 27 C 6.080347 9.163636 10.085851 8.702555 9.672643 28 C 6.768241 9.486463 9.975640 9.169831 10.147920 29 C 6.299482 8.781456 8.790083 8.417414 9.386019 30 C 4.984019 7.641571 7.580141 7.033818 8.001862 31 C 8.197919 10.744113 11.230926 10.595963 11.573944 32 H 7.350380 6.886402 5.483972 4.583254 3.631957 33 H 7.406923 7.255413 2.730970 4.922092 4.571208 34 H 3.017673 2.587488 4.478855 2.441383 2.840991 35 H 6.300051 2.665697 4.490787 6.025693 6.375638 36 H 3.734602 5.616810 3.044119 3.327703 4.061556 37 H 2.445017 6.682709 8.103830 5.282170 6.153768 38 H 4.432436 8.062688 9.382768 7.233726 8.165061 39 H 6.776649 9.907814 11.098688 9.497297 10.454845 40 H 7.123210 9.272983 8.930936 9.029629 9.980374 41 H 4.917770 7.245648 6.658366 6.579621 7.520313 42 H 5.270365 6.495974 2.225195 3.351916 3.511955 43 H 4.668967 6.970682 3.800033 2.602726 2.691858 6 7 8 9 10 6 N 0.000000 7 N 2.247775 0.000000 8 N 2.184532 1.355020 0.000000 9 N 8.200496 6.631264 6.149678 0.000000 10 N 15.702367 14.237008 13.663847 7.611646 0.000000 11 C 1.353588 1.319131 2.091493 7.833108 15.434353 12 C 1.320937 2.198000 1.339867 7.202703 14.604341 13 C 3.609028 2.433163 1.453589 4.889873 12.318985 14 C 4.483591 2.891739 2.442890 3.775143 11.368195 15 C 4.969070 3.801391 3.317232 3.607681 10.977345 16 C 5.593127 4.298686 4.235980 4.030549 11.138277 17 C 6.182838 5.252079 5.165198 4.840183 11.397214 18 C 6.452976 5.918203 5.533662 5.122060 11.273653 19 C 5.704002 5.411889 4.761545 5.069537 11.465299 20 C 4.809888 4.323826 3.557643 4.527244 11.471100 21 C 5.796129 4.356006 3.770748 2.409012 9.944969 22 C 7.092382 5.402979 5.045226 1.299017 8.870310 23 C 9.187227 7.246416 7.168822 2.302990 7.766931 24 C 9.311781 7.570149 7.251527 1.377601 6.860639 25 C 10.643366 8.983240 8.578532 2.458438 5.386189 26 C 11.819093 10.044064 9.750766 3.742990 4.826486 27 C 13.054347 11.344070 10.982342 4.878277 3.505853 28 C 13.235918 11.694180 11.181863 5.072105 2.591262 29 C 12.205869 10.805830 10.183944 4.219504 3.506616 30 C 10.878501 9.434006 8.845552 2.835342 4.827849 31 C 14.595293 13.098830 12.549729 6.472213 1.157454 32 H 2.150207 2.100010 3.132850 8.591938 16.200009 33 H 2.148719 3.227018 2.129184 7.347365 14.522372 34 H 5.901046 4.283264 4.497240 4.112855 11.218848 35 H 7.488821 7.000496 6.616470 5.570755 11.042609 36 H 6.051454 4.899720 4.047409 2.564229 9.700884 37 H 10.039864 8.016075 8.055236 3.345971 7.735115 38 H 11.858245 9.959268 9.807968 4.102834 5.627039 39 H 13.962145 12.181568 11.889013 5.843238 3.487799 40 H 12.525783 11.279550 10.552289 4.848175 3.489196 41 H 10.103869 8.806981 8.111372 2.456380 5.644795 42 H 3.934034 3.308920 2.068333 4.953244 12.120096 43 H 4.151372 2.777363 2.083097 5.071896 12.367826 11 12 13 14 15 11 C 0.000000 12 C 2.092401 0.000000 13 C 3.481821 2.539029 0.000000 14 C 4.071914 3.612068 1.516211 0.000000 15 C 4.726642 4.146300 2.694168 1.565549 0.000000 16 C 5.125313 5.060220 3.899035 2.589931 1.479691 17 C 5.852923 5.748209 4.986491 3.820404 2.450905 18 C 6.420878 5.884790 5.302481 4.367427 2.817145 19 C 5.890860 4.970940 4.500876 3.879962 2.434277 20 C 4.951576 3.925505 3.174618 2.671152 1.469854 21 C 5.503535 4.802678 2.594455 1.468313 1.579426 22 C 6.624463 6.178453 3.870548 2.617710 2.687679 23 C 8.502258 8.398166 6.064455 4.790042 4.902104 24 C 8.809804 8.384072 6.022858 4.833738 4.743270 25 C 10.212614 9.656552 7.298436 6.185259 5.976412 26 C 11.293254 10.883185 8.495725 7.339546 7.186509 27 C 12.586181 12.073517 9.693022 8.585211 8.360379 28 C 12.905054 12.177191 9.855200 8.844146 8.512507 29 C 11.979952 11.102195 8.851414 7.920419 7.526064 30 C 10.615846 9.799195 7.525445 6.552568 6.200232 31 C 14.301816 13.512635 11.211359 10.236596 9.868319 32 H 1.080566 3.136641 4.464467 4.893450 5.507823 33 H 3.150449 1.079877 2.880490 4.053974 4.430849 34 H 5.196649 5.481486 4.174587 2.767014 2.219327 35 H 7.480087 6.933281 6.343520 5.373205 3.810966 36 H 5.977542 4.907204 2.751646 2.176292 2.208830 37 H 9.266883 9.315482 7.002568 5.729420 5.881244 38 H 11.217916 11.003834 8.614850 7.404583 7.355663 39 H 13.433810 13.014579 10.616893 9.482479 9.293458 40 H 12.410922 11.376240 9.220319 8.392830 7.927136 41 H 9.944724 8.983640 6.794963 5.918341 5.503224 42 H 4.148243 2.668173 1.085242 2.174322 2.903904 43 H 3.892443 3.181437 1.092791 2.117445 3.555530 16 17 18 19 20 16 C 0.000000 17 C 1.344031 0.000000 18 C 2.412106 1.447334 0.000000 19 C 2.768123 2.375205 1.347617 0.000000 20 C 2.437325 2.725111 2.347140 1.332171 0.000000 21 C 2.639496 3.740468 4.077316 3.654927 2.647870 22 C 3.120148 4.176600 4.704185 4.626769 3.881481 23 C 4.785378 5.665456 6.410071 6.688989 6.158679 24 C 4.866653 5.629747 6.074216 6.231855 5.778365 25 C 6.113929 6.703621 6.961863 7.138625 6.833777 26 C 7.164434 7.727385 8.095674 8.395844 8.125318 27 C 8.369896 8.831735 9.067254 9.362438 9.182130 28 C 8.666653 9.042849 9.056156 9.245153 9.137529 29 C 7.828419 8.192308 8.064002 8.125474 8.016707 30 C 6.525807 6.990320 6.958631 6.996434 6.786828 31 C 10.026753 10.331506 10.261447 10.452449 10.413644 32 H 5.674840 6.335141 7.028929 6.649213 5.809357 33 H 5.512887 6.106244 5.992952 4.903509 3.913556 34 H 1.081339 2.107785 3.395439 3.849254 3.427091 35 H 3.306545 2.183834 1.088534 2.159793 3.324207 36 H 3.478537 4.394387 4.396295 3.718935 2.719621 37 H 5.619957 6.449558 7.281540 7.661932 7.171417 38 H 7.200777 7.825195 8.375363 8.755175 8.433884 39 H 9.218537 9.673272 9.979600 10.341313 10.169836 40 H 8.331309 8.616654 8.311462 8.278923 8.236700 41 H 5.996882 6.449921 6.275087 6.164541 5.939437 42 H 4.302689 5.234421 5.254583 4.245507 2.946142 43 H 4.681954 5.872699 6.284453 5.531678 4.203670 21 22 23 24 25 21 C 0.000000 22 C 1.477244 0.000000 23 C 3.890027 2.424710 0.000000 24 C 3.615338 2.219690 1.365183 0.000000 25 C 4.863879 3.588246 2.539232 1.474590 0.000000 26 C 6.102660 4.727381 3.024326 2.507714 1.399357 27 C 7.282772 5.975584 4.406693 3.776972 2.419859 28 C 7.446779 6.306985 5.212031 4.269394 2.794928 29 C 6.477478 5.512147 4.953667 3.762118 2.419950 30 C 5.119053 4.128080 3.772815 2.484278 1.398554 31 C 8.822432 7.723019 6.622243 5.703191 4.228736 32 H 6.335128 7.344201 9.050019 9.480192 10.913728 33 H 5.012503 6.459753 8.787830 8.610641 9.787416 34 H 2.955903 3.079805 4.328196 4.707677 6.044413 35 H 4.917099 5.358224 6.828209 6.408421 7.116102 36 H 1.084762 2.124791 4.474683 3.906052 4.937008 37 H 4.931806 3.483003 1.079519 2.208555 2.944511 38 H 6.307080 4.853003 2.724842 2.737145 2.160387 39 H 8.228483 6.869870 5.065342 4.650503 3.402111 40 H 6.930926 6.143713 5.894715 4.629182 3.402341 41 H 4.456210 3.724912 4.038410 2.673249 2.143223 42 H 2.760395 4.149101 6.476754 6.206884 7.350075 43 H 3.056097 4.070716 6.034104 6.081938 7.353249 26 27 28 29 30 26 C 0.000000 27 C 1.383316 0.000000 28 C 2.406354 1.398426 0.000000 29 C 2.783120 2.420666 1.397381 0.000000 30 C 2.408799 2.783139 2.406325 1.384293 0.000000 31 C 3.717099 2.452567 1.433809 2.452814 3.718010 32 H 11.927891 13.249876 13.646828 12.779588 11.404805 33 H 11.074885 12.195206 12.176495 11.025209 9.777559 34 H 6.952671 8.230088 8.697221 7.998500 6.677156 35 H 8.186282 9.044832 8.965610 8.004663 7.025226 36 H 6.267628 7.326219 7.301322 6.202125 4.913339 37 H 2.912277 4.247935 5.289716 5.314762 4.315829 38 H 1.083700 2.128668 3.382113 3.866745 3.397278 39 H 2.144595 1.083732 2.154894 3.402406 3.866866 40 H 3.866976 3.402534 2.153807 1.083862 2.145807 41 H 3.386658 3.865618 3.390653 2.144079 1.082530 42 H 8.629831 9.737506 9.744968 8.638498 7.373216 43 H 8.477996 9.682606 9.906509 8.970540 7.658040 31 32 33 34 35 31 C 0.000000 32 H 15.057939 0.000000 33 H 13.463378 4.165767 0.000000 34 H 10.088103 5.612541 6.081294 0.000000 35 H 10.085396 8.055884 6.986544 4.187578 0.000000 36 H 8.615319 6.905392 4.886564 3.964925 5.169417 37 H 6.629163 9.735222 9.760456 5.036939 7.644402 38 H 4.579349 11.773834 11.295925 6.829367 8.517822 39 H 2.673210 14.054700 13.177273 8.999134 9.932814 40 H 2.673678 13.259148 11.198809 8.620469 8.196126 41 H 4.594151 10.785782 8.887675 6.294650 6.390926 42 H 11.047163 5.198235 2.576461 4.787865 6.241510 43 H 11.261216 4.796102 3.547394 4.770342 7.309598 36 37 38 39 40 36 H 0.000000 37 H 5.545427 0.000000 38 H 6.631166 2.243817 0.000000 39 H 8.329855 4.694757 2.451265 0.000000 40 H 6.510896 6.336576 4.950581 4.297242 0.000000 41 H 4.094662 4.789168 4.289474 4.949350 2.475967 42 H 2.497124 7.478968 8.880131 10.714255 8.885152 43 H 3.191470 6.906218 8.541825 10.566733 9.385068 41 42 43 41 H 0.000000 42 H 6.535157 0.000000 43 H 7.002847 1.775233 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3198050 0.0637394 0.0616076 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.1179156816 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-980.chk" B after Tr= 0.000522 -0.000446 0.000291 Rot= 1.000000 0.000009 -0.000005 -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= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2641. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2346 41. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2641. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 2337 1819. Error on total polarization charges = 0.00951 SCF Done: E(RCAM-B3LYP) = -1754.11767140 A.U. after 6 cycles NFock= 6 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 -0.000000107 -0.000003285 -0.000002111 2 9 -0.000009368 -0.000005575 -0.000002776 3 9 -0.000010760 -0.000002235 0.000005783 4 8 0.000001916 -0.000009501 0.000000376 5 1 -0.000003488 0.000001619 0.000001745 6 7 0.000000108 0.000000294 -0.000015684 7 7 0.000003882 0.000003878 0.000001194 8 7 -0.000007503 -0.000001532 -0.000014491 9 7 -0.000003460 -0.000001578 0.000002083 10 7 0.000010325 -0.000017722 -0.000033756 11 6 -0.000002876 -0.000003247 0.000007874 12 6 0.000007089 -0.000007724 0.000026505 13 6 -0.000007604 -0.000003898 0.000005783 14 6 0.000009609 0.000014506 -0.000009192 15 6 -0.000003129 -0.000009158 0.000010776 16 6 -0.000004431 0.000004369 -0.000001082 17 6 0.000016443 0.000009710 0.000001647 18 6 -0.000001002 0.000000561 -0.000000957 19 6 -0.000004346 -0.000008617 -0.000001132 20 6 0.000020444 0.000017335 -0.000006958 21 6 -0.000005099 -0.000005733 0.000002290 22 6 -0.000002405 -0.000001922 0.000000802 23 6 0.000002268 0.000006574 -0.000001432 24 6 -0.000000060 0.000002867 -0.000000917 25 6 0.000000753 0.000005387 0.000000601 26 6 0.000000935 0.000002540 -0.000005352 27 6 0.000000262 0.000006330 0.000002127 28 6 -0.000001502 -0.000006940 0.000000723 29 6 -0.000001764 0.000001646 0.000005512 30 6 -0.000001521 -0.000012625 -0.000004838 31 6 -0.000012292 0.000020931 0.000034000 32 1 0.000000762 0.000001327 -0.000002702 33 1 0.000000428 0.000001152 -0.000001726 34 1 -0.000000798 -0.000000159 -0.000001247 35 1 0.000004857 0.000004395 0.000002388 36 1 0.000002608 0.000001400 -0.000001838 37 1 -0.000001383 -0.000002381 -0.000002613 38 1 -0.000002289 -0.000001297 -0.000001119 39 1 -0.000001539 0.000000014 -0.000000314 40 1 0.000000085 -0.000001262 0.000000466 41 1 0.000000997 0.000001105 -0.000000809 42 1 -0.000000376 0.000000370 0.000000629 43 1 0.000005335 -0.000001918 -0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034000 RMS 0.000007777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039314 RMS 0.000003733 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= -8.62D-09 DEPred=-7.10D-09 R= 1.21D+00 Trust test= 1.21D+00 RLast= 1.97D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00066 0.00193 0.00451 0.01035 0.01078 Eigenvalues --- 0.01353 0.01458 0.01537 0.01759 0.01804 Eigenvalues --- 0.01859 0.01887 0.01962 0.02096 0.02109 Eigenvalues --- 0.02119 0.02170 0.02175 0.02206 0.02209 Eigenvalues --- 0.02227 0.02235 0.02239 0.02344 0.02398 Eigenvalues --- 0.02406 0.02494 0.02525 0.02537 0.02622 Eigenvalues --- 0.02987 0.03545 0.04458 0.04801 0.05162 Eigenvalues --- 0.05536 0.05796 0.05986 0.06570 0.07217 Eigenvalues --- 0.08642 0.08897 0.09333 0.11107 0.12657 Eigenvalues --- 0.13071 0.15652 0.15856 0.15966 0.15997 Eigenvalues --- 0.16000 0.16001 0.16009 0.16098 0.16304 Eigenvalues --- 0.16854 0.17919 0.18056 0.20456 0.21251 Eigenvalues --- 0.22027 0.22775 0.22919 0.23384 0.23612 Eigenvalues --- 0.23918 0.24174 0.24409 0.24580 0.24998 Eigenvalues --- 0.25062 0.25841 0.25937 0.26091 0.27960 Eigenvalues --- 0.29584 0.30365 0.30887 0.31911 0.32702 Eigenvalues --- 0.33289 0.33373 0.34463 0.34993 0.35123 Eigenvalues --- 0.35295 0.35332 0.35376 0.35423 0.35476 Eigenvalues --- 0.35487 0.35636 0.35743 0.35825 0.35926 Eigenvalues --- 0.35982 0.36270 0.36593 0.40432 0.42182 Eigenvalues --- 0.42752 0.44427 0.45746 0.46176 0.46679 Eigenvalues --- 0.46926 0.47657 0.48264 0.49457 0.49789 Eigenvalues --- 0.50252 0.51097 0.51950 0.52565 0.54388 Eigenvalues --- 0.54897 0.56297 0.58123 0.58650 0.61163 Eigenvalues --- 0.65010 0.66337 1.61452 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-5.34731652D-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: 1.58625 -0.58625 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00031384 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29557 -0.00000 0.00001 0.00000 0.00001 3.29558 R2 3.24119 -0.00000 -0.00000 -0.00000 -0.00001 3.24119 R3 2.54026 0.00001 0.00000 0.00001 0.00001 2.54027 R4 2.55834 -0.00001 0.00000 -0.00002 -0.00002 2.55832 R5 1.85475 -0.00000 -0.00001 -0.00001 -0.00002 1.85473 R6 2.60677 0.00001 0.00001 0.00002 0.00003 2.60680 R7 2.55791 0.00000 0.00001 0.00001 0.00002 2.55793 R8 2.49621 0.00001 0.00001 0.00001 0.00002 2.49623 R9 2.56062 -0.00000 -0.00000 -0.00001 -0.00001 2.56061 R10 2.49280 -0.00000 -0.00000 -0.00000 -0.00001 2.49279 R11 2.53198 -0.00001 -0.00001 -0.00002 -0.00002 2.53196 R12 2.74688 0.00000 -0.00000 0.00000 0.00000 2.74689 R13 2.45479 -0.00000 0.00000 0.00000 0.00000 2.45479 R14 2.60329 -0.00001 0.00000 -0.00001 -0.00001 2.60328 R15 2.18727 -0.00004 0.00001 -0.00001 -0.00001 2.18726 R16 2.04197 0.00000 0.00000 0.00000 0.00000 2.04198 R17 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86522 -0.00001 -0.00000 -0.00002 -0.00002 2.86520 R19 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R20 2.06508 0.00000 0.00000 0.00001 0.00001 2.06508 R21 2.95846 0.00000 -0.00003 -0.00002 -0.00005 2.95840 R22 2.77471 0.00000 0.00000 0.00001 0.00001 2.77472 R23 2.79621 0.00000 -0.00000 0.00001 0.00001 2.79622 R24 2.77762 0.00001 0.00000 0.00002 0.00002 2.77764 R25 2.98468 -0.00000 0.00002 -0.00001 0.00001 2.98469 R26 2.53985 -0.00000 -0.00000 -0.00001 -0.00001 2.53984 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73507 -0.00000 0.00001 0.00001 0.00001 2.73508 R29 2.54663 -0.00000 0.00000 -0.00001 -0.00001 2.54661 R30 2.05703 -0.00000 -0.00000 -0.00000 -0.00000 2.05703 R31 2.51744 -0.00000 -0.00000 -0.00001 -0.00001 2.51743 R32 2.79159 -0.00000 -0.00000 -0.00001 -0.00001 2.79158 R33 2.04990 0.00000 0.00000 0.00000 0.00000 2.04991 R34 2.57982 0.00000 -0.00000 0.00000 -0.00000 2.57982 R35 2.03999 0.00000 -0.00000 0.00000 0.00000 2.04000 R36 2.78657 -0.00000 -0.00000 -0.00000 -0.00000 2.78657 R37 2.64440 -0.00000 -0.00000 -0.00000 -0.00000 2.64440 R38 2.64288 -0.00001 -0.00000 -0.00001 -0.00001 2.64287 R39 2.61409 0.00000 0.00001 0.00001 0.00001 2.61410 R40 2.04790 0.00000 -0.00000 0.00000 0.00000 2.04790 R41 2.64264 -0.00000 -0.00000 -0.00001 -0.00001 2.64263 R42 2.04796 0.00000 -0.00000 -0.00000 -0.00000 2.04796 R43 2.64067 -0.00000 0.00000 -0.00000 0.00000 2.64067 R44 2.70951 0.00000 -0.00000 0.00000 0.00000 2.70951 R45 2.61594 0.00001 0.00000 0.00001 0.00001 2.61595 R46 2.04820 -0.00000 -0.00000 -0.00000 -0.00000 2.04820 R47 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 A1 1.55343 -0.00000 -0.00000 -0.00001 -0.00001 1.55341 A2 1.86992 -0.00000 0.00000 -0.00001 -0.00001 1.86991 A3 1.79672 -0.00001 -0.00001 -0.00000 -0.00001 1.79671 A4 1.79596 0.00000 0.00000 0.00000 0.00000 1.79597 A5 1.90757 0.00000 0.00000 0.00001 0.00001 1.90758 A6 2.09488 0.00000 -0.00000 0.00002 0.00002 2.09489 A7 2.28061 -0.00001 0.00000 -0.00002 -0.00002 2.28059 A8 1.95509 -0.00000 0.00000 -0.00000 -0.00000 1.95509 A9 1.99818 0.00000 -0.00000 -0.00000 -0.00000 1.99817 A10 2.15917 -0.00000 -0.00000 -0.00001 -0.00001 2.15916 A11 2.12584 0.00000 0.00000 0.00001 0.00002 2.12585 A12 1.92630 0.00000 0.00000 -0.00000 0.00000 1.92630 A13 2.21178 -0.00000 0.00001 -0.00001 -0.00000 2.21178 A14 2.14510 0.00000 -0.00001 0.00001 -0.00000 2.14510 A15 1.93155 0.00000 -0.00001 -0.00000 -0.00001 1.93154 A16 1.88909 -0.00000 0.00000 -0.00001 -0.00001 1.88908 A17 1.90170 -0.00000 0.00000 -0.00000 -0.00000 1.90170 A18 1.96075 -0.00000 -0.00000 -0.00001 -0.00001 1.96074 A19 1.87433 0.00000 0.00001 0.00002 0.00003 1.87436 A20 1.90567 -0.00000 0.00000 -0.00000 -0.00000 1.90566 A21 1.97086 -0.00000 -0.00000 -0.00000 -0.00001 1.97085 A22 2.00658 0.00000 -0.00001 0.00002 0.00001 2.00659 A23 2.00573 -0.00000 0.00001 -0.00002 -0.00001 2.00572 A24 2.12755 0.00000 -0.00001 0.00001 -0.00000 2.12755 A25 2.10743 0.00000 0.00001 -0.00000 0.00001 2.10744 A26 2.03332 0.00000 0.00002 0.00002 0.00003 2.03336 A27 2.15118 0.00000 -0.00000 -0.00000 -0.00000 2.15118 A28 1.94515 -0.00000 -0.00000 -0.00001 -0.00001 1.94513 A29 2.08106 0.00000 0.00000 -0.00000 0.00000 2.08106 A30 2.10303 0.00000 -0.00001 -0.00001 -0.00002 2.10301 A31 2.10088 0.00000 0.00000 0.00001 0.00001 2.10089 A32 2.08238 0.00000 -0.00000 -0.00000 -0.00001 2.08237 A33 2.09984 -0.00000 -0.00000 -0.00000 -0.00000 2.09984 A34 2.10819 -0.00001 -0.00000 -0.00001 -0.00001 2.10818 A35 2.07263 0.00000 0.00001 0.00001 0.00002 2.07265 A36 2.08604 0.00000 -0.00001 -0.00000 -0.00001 2.08603 A37 2.03050 -0.00000 -0.00000 -0.00002 -0.00002 2.03047 A38 2.06315 0.00001 0.00000 0.00003 0.00003 2.06318 A39 2.17375 -0.00000 -0.00000 -0.00001 -0.00001 2.17374 A40 2.13445 0.00001 -0.00001 0.00004 0.00003 2.13448 A41 2.05491 0.00000 -0.00000 0.00001 0.00001 2.05491 A42 2.11601 0.00000 0.00000 0.00002 0.00002 2.11603 A43 2.10399 -0.00001 0.00000 -0.00003 -0.00003 2.10396 A44 2.18899 -0.00000 0.00001 -0.00000 0.00001 2.18900 A45 2.02708 -0.00000 0.00000 -0.00000 0.00000 2.02708 A46 2.14811 -0.00000 0.00001 -0.00000 0.00000 2.14811 A47 1.93096 -0.00000 -0.00001 -0.00001 -0.00002 1.93095 A48 1.93974 0.00000 -0.00000 0.00001 0.00001 1.93975 A49 1.98895 0.00000 -0.00000 0.00001 0.00001 1.98896 A50 2.19515 -0.00000 0.00001 -0.00001 0.00000 2.19515 A51 2.09882 -0.00000 -0.00000 -0.00000 -0.00001 2.09881 A52 1.93398 0.00000 0.00000 0.00001 0.00002 1.93399 A53 2.10046 -0.00001 -0.00001 -0.00002 -0.00002 2.10043 A54 2.24874 0.00000 0.00000 0.00001 0.00001 2.24874 A55 1.99328 -0.00000 -0.00000 -0.00001 -0.00001 1.99327 A56 2.07751 -0.00000 0.00000 -0.00000 -0.00000 2.07751 A57 2.21239 0.00000 0.00000 0.00001 0.00001 2.21240 A58 2.12049 0.00000 0.00000 0.00000 0.00001 2.12049 A59 2.08852 -0.00000 -0.00000 0.00000 -0.00000 2.08852 A60 2.07418 -0.00000 -0.00000 -0.00000 -0.00001 2.07418 A61 2.10883 0.00000 0.00000 0.00000 0.00000 2.10884 A62 2.10133 -0.00000 0.00000 0.00000 0.00000 2.10134 A63 2.07302 -0.00000 -0.00000 -0.00000 -0.00001 2.07301 A64 2.09049 0.00000 -0.00000 0.00000 0.00000 2.09050 A65 2.09906 -0.00000 -0.00000 -0.00000 -0.00000 2.09906 A66 2.09363 -0.00000 0.00000 0.00000 0.00000 2.09363 A67 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A68 2.09399 0.00000 -0.00000 0.00000 0.00000 2.09400 A69 2.09562 -0.00000 -0.00000 -0.00000 -0.00000 2.09561 A70 2.09054 0.00000 -0.00000 0.00000 -0.00000 2.09054 A71 2.09321 -0.00000 0.00000 0.00000 0.00000 2.09321 A72 2.09943 0.00000 0.00000 -0.00000 0.00000 2.09944 A73 2.10875 0.00000 0.00000 0.00000 0.00001 2.10875 A74 2.07603 -0.00000 -0.00000 0.00000 -0.00000 2.07603 A75 2.09840 -0.00000 -0.00000 -0.00001 -0.00001 2.09840 A76 3.14145 -0.00000 0.00001 -0.00002 -0.00000 3.14144 A77 3.14185 0.00000 -0.00001 0.00006 0.00005 3.14190 D1 0.00966 0.00000 -0.00006 0.00007 0.00002 0.00967 D2 3.12619 0.00000 -0.00002 0.00005 0.00003 3.12622 D3 -0.00837 0.00000 0.00006 -0.00006 -0.00001 -0.00838 D4 3.13905 0.00000 0.00008 -0.00003 0.00005 3.13910 D5 -0.81211 -0.00000 -0.00002 -0.00013 -0.00015 -0.81225 D6 1.73742 0.00000 -0.00005 -0.00009 -0.00014 1.73728 D7 2.95863 -0.00000 -0.00003 -0.00009 -0.00013 2.95850 D8 -0.00832 0.00000 -0.00001 0.00002 0.00001 -0.00830 D9 3.13387 0.00000 -0.00002 0.00002 0.00001 3.13387 D10 0.00795 -0.00000 0.00004 -0.00007 -0.00004 0.00791 D11 -3.13078 0.00000 0.00000 0.00002 0.00003 -3.13076 D12 0.00014 -0.00000 0.00004 -0.00008 -0.00004 0.00010 D13 3.12666 -0.00000 0.00007 0.00002 0.00009 3.12675 D14 0.00518 0.00000 -0.00002 0.00003 0.00002 0.00519 D15 -3.13699 0.00000 -0.00001 0.00003 0.00002 -3.13697 D16 -0.00538 0.00000 -0.00005 0.00010 0.00005 -0.00533 D17 3.13348 -0.00000 -0.00002 0.00001 -0.00001 3.13347 D18 -3.12977 0.00000 -0.00008 -0.00002 -0.00010 -3.12986 D19 0.00910 -0.00000 -0.00005 -0.00011 -0.00016 0.00894 D20 -0.87298 -0.00000 0.00001 0.00012 0.00013 -0.87286 D21 -3.02865 0.00000 0.00002 0.00013 0.00015 -3.02850 D22 1.18415 0.00000 0.00001 0.00014 0.00015 1.18430 D23 2.24986 0.00000 0.00004 0.00025 0.00028 2.25014 D24 0.09419 0.00000 0.00005 0.00026 0.00031 0.09450 D25 -1.97620 0.00000 0.00004 0.00027 0.00031 -1.97589 D26 -0.00810 -0.00000 0.00003 -0.00006 -0.00002 -0.00812 D27 -3.12616 -0.00000 0.00000 -0.00003 -0.00003 -3.12619 D28 0.00142 0.00000 0.00001 0.00000 0.00002 0.00144 D29 -3.14029 0.00000 -0.00003 0.00003 -0.00001 -3.14030 D30 1.14767 0.00000 -0.00001 0.00004 0.00003 1.14770 D31 -1.35552 -0.00000 0.00003 -0.00000 0.00003 -1.35549 D32 -2.66388 -0.00000 0.00001 -0.00001 0.00000 -2.66388 D33 -3.02176 0.00000 -0.00001 0.00003 0.00001 -3.02175 D34 0.75824 -0.00000 0.00002 -0.00002 0.00000 0.75825 D35 -0.55012 -0.00000 0.00001 -0.00002 -0.00002 -0.55014 D36 -0.92612 0.00000 -0.00001 0.00003 0.00002 -0.92610 D37 2.85388 -0.00000 0.00003 -0.00001 0.00002 2.85389 D38 1.54551 -0.00000 0.00001 -0.00002 -0.00001 1.54551 D39 -0.03975 -0.00000 0.00002 -0.00003 -0.00000 -0.03975 D40 -2.56422 -0.00000 0.00001 -0.00004 -0.00003 -2.56425 D41 2.45152 -0.00000 -0.00001 0.00001 -0.00000 2.45152 D42 -0.07295 -0.00000 -0.00003 -0.00000 -0.00003 -0.07298 D43 0.09956 -0.00000 0.00000 -0.00004 -0.00004 0.09953 D44 2.67139 -0.00000 0.00003 -0.00002 0.00001 2.67139 D45 -2.35966 0.00000 -0.00001 0.00000 -0.00001 -2.35967 D46 0.21216 0.00000 0.00001 0.00002 0.00003 0.21220 D47 -2.85953 -0.00000 -0.00003 -0.00005 -0.00008 -2.85961 D48 0.29636 -0.00000 -0.00004 -0.00006 -0.00010 0.29626 D49 -0.26472 -0.00000 -0.00002 -0.00004 -0.00006 -0.26477 D50 2.89118 -0.00000 -0.00003 -0.00005 -0.00008 2.89110 D51 2.31209 -0.00000 -0.00004 -0.00007 -0.00011 2.31198 D52 -0.81520 -0.00000 -0.00005 -0.00008 -0.00013 -0.81533 D53 0.04429 -0.00000 0.00002 0.00007 0.00010 0.04439 D54 3.04964 -0.00000 0.00003 0.00005 0.00007 3.04971 D55 -2.50724 -0.00000 0.00001 0.00005 0.00006 -2.50718 D56 0.49812 -0.00000 0.00001 0.00002 0.00003 0.49815 D57 1.20721 -0.00000 0.00002 0.00008 0.00010 1.20732 D58 -2.07062 -0.00000 0.00003 0.00005 0.00008 -2.07054 D59 -0.21060 0.00000 0.00001 0.00003 0.00005 -0.21055 D60 -2.56405 0.00000 0.00002 0.00003 0.00005 -2.56400 D61 2.31455 -0.00000 -0.00001 0.00000 -0.00000 2.31454 D62 -0.03891 -0.00000 0.00000 -0.00000 -0.00000 -0.03891 D63 3.13409 0.00000 0.00000 0.00001 0.00001 3.13410 D64 -0.20307 -0.00000 -0.00000 0.00001 0.00001 -0.20307 D65 -0.02195 0.00000 0.00001 0.00002 0.00003 -0.02192 D66 2.92407 -0.00000 0.00001 0.00002 0.00003 2.92410 D67 -2.84468 -0.00000 0.00003 0.00003 0.00005 -2.84463 D68 0.47813 0.00000 0.00003 0.00006 0.00009 0.47823 D69 0.48849 0.00000 0.00003 0.00003 0.00006 0.48855 D70 -2.47188 0.00000 0.00003 0.00007 0.00010 -2.47178 D71 -0.26084 -0.00000 -0.00004 -0.00004 -0.00008 -0.26092 D72 2.68671 -0.00000 -0.00004 -0.00008 -0.00012 2.68659 D73 2.75813 0.00000 0.00003 -0.00002 0.00001 2.75813 D74 -0.24240 0.00000 0.00002 0.00001 0.00003 -0.24237 D75 -0.09868 0.00000 -0.00006 0.00010 0.00004 -0.09864 D76 3.01640 0.00000 -0.00003 0.00008 0.00005 3.01645 D77 1.23873 0.00000 -0.00008 0.00009 0.00001 1.23874 D78 -1.92937 0.00000 -0.00004 0.00006 0.00002 -1.92935 D79 -2.69438 0.00000 -0.00009 0.00009 0.00000 -2.69438 D80 0.42070 0.00000 -0.00005 0.00006 0.00001 0.42072 D81 0.00588 -0.00000 -0.00005 0.00005 -0.00001 0.00587 D82 -3.13558 -0.00000 -0.00001 0.00003 0.00002 -3.13556 D83 3.14101 -0.00000 -0.00007 0.00001 -0.00006 3.14095 D84 -0.00045 -0.00000 -0.00003 -0.00001 -0.00004 -0.00049 D85 -3.13295 -0.00000 -0.00052 -0.00000 -0.00052 -3.13347 D86 0.00866 -0.00000 -0.00053 -0.00000 -0.00053 0.00813 D87 0.00851 -0.00000 -0.00057 0.00002 -0.00055 0.00796 D88 -3.13307 -0.00000 -0.00058 0.00002 -0.00055 -3.13362 D89 -3.14111 -0.00000 -0.00003 0.00000 -0.00003 -3.14114 D90 0.00116 -0.00000 -0.00006 0.00000 -0.00006 0.00110 D91 0.00046 -0.00000 -0.00003 0.00000 -0.00003 0.00044 D92 -3.14045 -0.00000 -0.00006 0.00000 -0.00006 -3.14051 D93 3.14144 0.00000 0.00002 -0.00000 0.00002 3.14147 D94 -0.00005 0.00000 0.00002 -0.00000 0.00002 -0.00003 D95 -0.00013 0.00000 0.00002 -0.00000 0.00002 -0.00011 D96 3.14156 0.00000 0.00002 -0.00000 0.00002 3.14158 D97 -0.00045 0.00000 0.00002 0.00000 0.00002 -0.00043 D98 3.14155 0.00000 -0.00000 0.00000 -0.00000 3.14155 D99 3.14048 0.00000 0.00005 -0.00000 0.00005 3.14052 D100 -0.00072 0.00000 0.00003 -0.00000 0.00003 -0.00069 D101 0.00009 -0.00000 0.00001 -0.00000 0.00000 0.00010 D102 -3.14115 -0.00000 -0.00000 -0.00000 -0.00001 -3.14115 D103 3.14129 0.00000 0.00002 -0.00000 0.00002 3.14131 D104 0.00004 -0.00000 0.00001 -0.00000 0.00001 0.00005 D105 0.00023 0.00000 -0.00001 0.00000 -0.00001 0.00022 D106 3.14157 0.00000 -0.00001 0.00000 -0.00001 3.14156 D107 3.14147 0.00000 -0.00000 0.00000 -0.00000 3.14147 D108 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00037 D109 -0.00021 -0.00000 -0.00000 0.00000 -0.00000 -0.00021 D110 3.14128 -0.00000 -0.00000 0.00000 -0.00000 3.14128 D111 -3.14154 0.00000 -0.00001 0.00000 -0.00001 -3.14155 D112 -0.00005 -0.00000 -0.00001 -0.00000 -0.00001 -0.00006 Item Value Threshold Converged? Maximum Force 0.000039 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001711 0.000006 NO RMS Displacement 0.000314 0.000004 NO Predicted change in Energy=-5.287511D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.719042 5.281916 7.311515 2 9 0 -1.128648 7.884424 3.769436 3 9 0 3.828555 9.717028 3.940825 4 8 0 3.137921 5.679918 4.877264 5 1 0 3.379575 5.429934 3.959431 6 7 0 5.331343 7.395564 0.972713 7 7 0 4.506298 5.995158 2.525346 8 7 0 5.001424 7.111023 3.113361 9 7 0 2.013742 7.548676 8.470661 10 7 0 -0.435884 9.368498 15.443801 11 6 0 4.724417 6.216308 1.243313 12 6 0 5.483456 7.931726 2.170333 13 6 0 4.931712 7.264460 4.557148 14 6 0 3.526659 6.991185 5.057157 15 6 0 2.378576 8.046110 4.916122 16 6 0 1.041260 7.522885 4.559301 17 6 0 0.086394 8.352031 4.104160 18 6 0 0.279289 9.783205 4.200735 19 6 0 1.555084 10.216962 4.184752 20 6 0 2.587788 9.398016 4.378455 21 6 0 3.032748 7.619453 6.288939 22 6 0 2.283146 6.931398 7.359880 23 6 0 1.078589 5.486196 8.889448 24 6 0 1.327871 6.745169 9.354818 25 6 0 0.941293 7.293255 10.668048 26 6 0 0.252238 6.519820 11.608896 27 6 0 -0.104131 7.048235 12.836641 28 6 0 0.226821 8.371301 13.145749 29 6 0 0.915136 9.154005 12.215012 30 6 0 1.266422 8.615003 10.989304 31 6 0 -0.139969 8.923208 14.417233 32 1 0 4.435743 5.502531 0.485147 33 1 0 5.924711 8.890890 2.397128 34 1 0 0.835643 6.468281 4.681089 35 1 0 -0.580164 10.402538 4.451072 36 1 0 3.638179 8.424954 6.690602 37 1 0 0.565482 4.672515 9.379352 38 1 0 -0.011495 5.492441 11.386756 39 1 0 -0.637716 6.441084 13.558533 40 1 0 1.171447 10.179431 12.454928 41 1 0 1.799469 9.214881 10.262748 42 1 0 5.272319 8.263531 4.809338 43 1 0 5.593216 6.530846 5.024507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.237243 0.000000 3 F 5.956662 5.287880 0.000000 4 O 2.845558 4.928564 4.201446 0.000000 5 H 3.743761 5.136604 4.310581 0.981481 0.000000 6 N 7.595830 7.056354 4.056755 4.795838 4.073522 7 N 5.584346 6.072042 4.039212 2.739224 1.909340 8 N 5.634195 6.213402 2.975161 2.938036 2.484409 9 N 2.562942 5.664703 5.339917 4.203397 5.167762 10 N 9.352964 11.788690 12.272952 11.748592 12.726380 11 C 6.835821 6.589559 4.509344 4.001286 3.131180 12 C 6.901019 6.802888 3.010090 4.230798 3.726413 13 C 4.673143 6.142704 2.758967 2.414732 2.476263 14 C 3.357262 4.912024 2.961006 1.379457 1.914195 15 C 3.716673 3.693460 2.417770 2.485353 2.960006 16 C 3.613311 2.337327 3.600804 2.809558 3.194997 17 C 4.730568 1.344256 3.986686 4.129128 4.405070 18 C 5.657866 2.402848 3.559385 5.046428 5.349857 19 C 5.844503 3.579894 2.340535 4.854865 5.127882 20 C 5.128338 4.058788 1.353806 3.791532 4.067946 21 C 2.869767 4.871891 3.247579 2.401184 3.215725 22 C 1.743945 5.043796 4.673110 2.908646 3.875513 23 C 1.715163 6.069425 7.067610 4.513978 5.440842 24 C 2.543465 6.207164 6.663084 4.945658 5.920264 25 C 3.989573 7.226686 7.711452 6.400095 7.377176 26 C 4.706528 8.076270 9.044971 7.372074 8.335610 27 C 6.080367 9.163136 10.085832 8.702579 9.672640 28 C 6.768258 9.486285 9.975675 9.169836 10.147903 29 C 6.299494 8.781609 8.790175 8.417399 9.385989 30 C 4.984022 7.641767 7.580240 7.033795 8.001825 31 C 8.197936 10.743935 11.230959 10.595966 11.573926 32 H 7.350404 6.886394 5.483829 4.583285 3.631998 33 H 7.406994 7.255762 2.731186 4.922156 4.571294 34 H 3.017781 2.587472 4.478824 2.441410 2.840871 35 H 6.299942 2.665776 4.490777 6.025690 6.375582 36 H 3.734610 5.616763 3.044170 3.327713 4.061565 37 H 2.444999 6.682634 8.103847 5.282149 6.153726 38 H 4.432456 8.061835 9.382697 7.233772 8.165073 39 H 6.776667 9.907102 11.098635 9.497328 10.454846 40 H 7.123216 9.273363 8.931068 9.029597 9.980331 41 H 4.917770 7.246178 6.658532 6.579579 7.520264 42 H 5.270359 6.495960 2.225180 3.351913 3.511992 43 H 4.668989 6.970712 3.800020 2.602735 2.691950 6 7 8 9 10 6 N 0.000000 7 N 2.247778 0.000000 8 N 2.184533 1.355014 0.000000 9 N 8.200558 6.631216 6.149671 0.000000 10 N 15.702413 14.236960 13.663830 7.611642 0.000000 11 C 1.353597 1.319127 2.091489 7.833105 15.434341 12 C 1.320948 2.197992 1.339855 7.202762 14.604377 13 C 3.609026 2.433171 1.453590 4.889879 12.318980 14 C 4.483647 2.891682 2.442875 3.775146 11.368189 15 C 4.969157 3.801238 3.317178 3.607671 10.977336 16 C 5.593267 4.298535 4.235949 4.030524 11.138249 17 C 6.183064 5.251957 5.165201 4.840081 11.397080 18 C 6.453232 5.918093 5.533669 5.121886 11.273419 19 C 5.704175 5.411739 4.761512 5.069431 11.465165 20 C 4.809989 4.323671 3.557589 4.527222 11.471065 21 C 5.796199 4.355951 3.770740 2.409003 9.944951 22 C 7.092451 5.402931 5.045218 1.299018 8.870308 23 C 9.187290 7.246379 7.168812 2.302980 7.766945 24 C 9.311847 7.570112 7.251526 1.377598 6.860641 25 C 10.643427 8.983201 8.578529 2.458433 5.386192 26 C 11.819164 10.044061 9.750815 3.742988 4.826487 27 C 13.054417 11.344065 10.982386 4.878279 3.505847 28 C 13.235974 11.694140 11.181858 5.072104 2.591259 29 C 12.205912 10.805757 10.183888 4.219500 3.506613 30 C 10.878544 9.433926 8.845489 2.835331 4.827850 31 C 14.595344 13.098787 12.549719 6.472211 1.157450 32 H 2.150208 2.100017 3.132850 8.591929 16.199993 33 H 2.148731 3.227011 2.129173 7.347451 14.522430 34 H 5.901120 4.283080 4.497178 4.112910 11.218913 35 H 7.489112 7.000394 6.616470 5.570456 11.042199 36 H 6.051505 4.899683 4.047407 2.564229 9.700863 37 H 10.039921 8.016034 8.055218 3.345964 7.735149 38 H 11.858334 9.959305 9.808070 4.102840 5.627036 39 H 13.962219 12.181582 11.889085 5.843238 3.487797 40 H 12.525810 11.279448 10.552190 4.848165 3.489196 41 H 10.103901 8.806868 8.111256 2.456365 5.644794 42 H 3.934024 3.308915 2.068332 4.953244 12.120079 43 H 4.151307 2.777436 2.083099 5.071942 12.367862 11 12 13 14 15 11 C 0.000000 12 C 2.092407 0.000000 13 C 3.481824 2.539006 0.000000 14 C 4.071913 3.612122 1.516200 0.000000 15 C 4.726593 4.146411 2.694131 1.565520 0.000000 16 C 5.125287 5.060378 3.899026 2.589937 1.479695 17 C 5.852950 5.748446 4.986494 3.820410 2.450912 18 C 6.420924 5.885054 5.302466 4.367407 2.817141 19 C 5.890838 4.971146 4.500840 3.879927 2.434263 20 C 4.951522 3.925647 3.174583 2.671133 1.469866 21 C 5.503536 4.802749 2.594452 1.468317 1.579431 22 C 6.624466 6.178514 3.870547 2.617715 2.687683 23 C 8.502265 8.398212 6.064453 4.790041 4.902085 24 C 8.809810 8.384130 6.022870 4.833744 4.743253 25 C 10.212614 9.656607 7.298450 6.185261 5.976389 26 C 11.293265 10.883271 8.495829 7.339571 7.186383 27 C 12.586193 12.073600 9.693114 8.585235 8.360275 28 C 12.905052 12.177240 9.855210 8.844149 8.512494 29 C 11.979937 11.102211 8.851336 7.920400 7.526146 30 C 10.615829 9.799209 7.525354 6.552544 6.200328 31 C 14.301809 13.512679 11.211363 10.236596 9.868306 32 H 1.080567 3.136646 4.464479 4.893445 5.507747 33 H 3.150457 1.079878 2.880454 4.054046 4.431035 34 H 5.196572 5.481581 4.174570 2.767024 2.219330 35 H 7.480162 6.933554 6.343467 5.373143 3.810927 36 H 5.977541 4.907255 2.751654 2.176298 2.208824 37 H 9.266886 9.315518 7.002556 5.729413 5.881230 38 H 11.217946 11.003956 8.615039 7.404633 7.355458 39 H 13.433825 13.014679 10.617034 9.482511 9.293298 40 H 12.410893 11.376224 9.220172 8.392791 7.927282 41 H 9.944696 8.983620 6.794775 5.918293 5.503435 42 H 4.148235 2.668149 1.085244 2.174305 2.903864 43 H 3.892451 3.181323 1.092795 2.117459 3.555514 16 17 18 19 20 16 C 0.000000 17 C 1.344026 0.000000 18 C 2.412098 1.447341 0.000000 19 C 2.768096 2.375188 1.347610 0.000000 20 C 2.437328 2.725123 2.347152 1.332167 0.000000 21 C 2.639507 3.740446 4.077248 3.654880 2.647872 22 C 3.120157 4.176557 4.704087 4.626709 3.881482 23 C 4.785360 5.665372 6.409929 6.688898 6.158658 24 C 4.866618 5.629625 6.074023 6.231738 5.778337 25 C 6.113879 6.703468 6.961626 7.138482 6.833736 26 C 7.164181 7.726938 8.095138 8.395486 8.125152 27 C 8.369682 8.831331 9.066749 9.362105 9.181983 28 C 8.666615 9.042700 9.055910 9.245010 9.137492 29 C 7.828562 8.192429 8.064045 8.125545 8.016791 30 C 6.525976 6.990482 6.958721 6.996537 6.786932 31 C 10.026716 10.331358 10.261199 10.452304 10.413605 32 H 5.674775 6.335120 7.028931 6.649145 5.809268 33 H 5.513123 6.106577 5.993331 4.903846 3.913808 34 H 1.081342 2.107780 3.395436 3.849228 3.427090 35 H 3.306529 2.183856 1.088532 2.159781 3.324193 36 H 3.478529 4.394335 4.396183 3.718852 2.719595 37 H 5.619953 6.449497 7.281424 7.661858 7.171405 38 H 7.200357 7.824515 8.374611 8.754663 8.433627 39 H 9.218212 9.672705 9.978931 10.340861 10.169619 40 H 8.331573 8.616963 8.311717 8.279154 8.236871 41 H 5.997253 6.450376 6.275503 6.164894 5.939688 42 H 4.302665 5.234398 5.254536 4.245449 2.946086 43 H 4.681971 5.872720 6.284445 5.531649 4.203646 21 22 23 24 25 21 C 0.000000 22 C 1.477240 0.000000 23 C 3.890009 2.424695 0.000000 24 C 3.615327 2.219687 1.365182 0.000000 25 C 4.863865 3.588243 2.539238 1.474589 0.000000 26 C 6.102653 4.727380 3.024340 2.507715 1.399354 27 C 7.282767 5.975589 4.406714 3.776979 2.419864 28 C 7.446767 6.306986 5.212047 4.269400 2.794934 29 C 6.477459 5.512145 4.953677 3.762121 2.419954 30 C 5.119029 4.128072 3.772812 2.484271 1.398547 31 C 8.822419 7.723019 6.622261 5.703197 4.228742 32 H 6.335121 7.344201 9.050029 9.480194 10.913723 33 H 5.012604 6.459839 8.787893 8.610721 9.787493 34 H 2.955951 3.079880 4.328256 4.707728 6.044454 35 H 4.916956 5.358034 6.827962 6.408095 7.115706 36 H 1.084764 2.124796 4.474675 3.906053 4.937005 37 H 4.931784 3.482986 1.079519 2.208559 2.944528 38 H 6.307086 4.853010 2.724862 2.737152 2.160388 39 H 8.228478 6.869872 5.065360 4.650508 3.402112 40 H 6.930898 6.143705 5.894720 4.629180 3.402341 41 H 4.456179 3.724901 4.038405 2.673242 2.143218 42 H 2.760386 4.149095 6.476747 6.206889 7.350082 43 H 3.056117 4.070746 6.034146 6.081998 7.353313 26 27 28 29 30 26 C 0.000000 27 C 1.383322 0.000000 28 C 2.406355 1.398421 0.000000 29 C 2.783118 2.420661 1.397381 0.000000 30 C 2.408787 2.783133 2.406328 1.384299 0.000000 31 C 3.717103 2.452566 1.433809 2.452813 3.718013 32 H 11.927883 13.249870 13.646820 12.779580 11.404797 33 H 11.074999 12.195317 12.176567 11.025241 9.777591 34 H 6.952520 8.229979 8.697277 7.998714 6.677392 35 H 8.185527 9.044099 8.965186 8.004594 7.025215 36 H 6.267675 7.326256 7.301312 6.202063 4.913267 37 H 2.912305 4.247973 5.289750 5.314789 4.315840 38 H 1.083701 2.128671 3.382112 3.866743 3.397268 39 H 2.144598 1.083731 2.154891 3.402402 3.866859 40 H 3.866971 3.402527 2.153807 1.083860 2.145811 41 H 3.386649 3.865614 3.390655 2.144081 1.082533 42 H 8.629932 9.737594 9.744968 8.638402 7.373108 43 H 8.478228 9.682814 9.906565 8.970438 7.657915 31 32 33 34 35 31 C 0.000000 32 H 15.057928 0.000000 33 H 13.463444 4.165774 0.000000 34 H 10.088161 5.612426 6.081458 0.000000 35 H 10.084967 8.055927 6.986929 4.187576 0.000000 36 H 8.615305 6.905385 4.886640 3.964961 5.169213 37 H 6.629200 9.735231 9.760506 5.037007 7.644188 38 H 4.579351 11.773832 11.296080 6.829047 8.516816 39 H 2.673211 14.054689 13.177404 8.998919 9.931882 40 H 2.673677 13.259135 11.198804 8.620787 8.196318 41 H 4.594152 10.785776 8.887665 6.295053 6.391304 42 H 11.047157 5.198231 2.576423 4.787845 6.241415 43 H 11.261266 4.796140 3.547227 4.770361 7.309545 36 37 38 39 40 36 H 0.000000 37 H 5.545416 0.000000 38 H 6.631260 2.243848 0.000000 39 H 8.329916 4.694792 2.451263 0.000000 40 H 6.510791 6.336598 4.950577 4.297238 0.000000 41 H 4.094517 4.789175 4.289469 4.949345 2.475968 42 H 2.497123 7.478952 8.880318 10.714394 8.884979 43 H 3.191502 6.906242 8.542206 10.567033 9.384848 41 42 43 41 H 0.000000 42 H 6.534939 0.000000 43 H 7.002552 1.775237 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3198068 0.0637393 0.0616081 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.1201631133 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-980.chk" B after Tr= 0.000491 -0.000380 0.000254 Rot= 1.000000 0.000008 -0.000003 -0.000019 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2678. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2678 2482. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2142. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3107 2925. Error on total polarization charges = 0.00951 SCF Done: E(RCAM-B3LYP) = -1754.11767141 A.U. after 5 cycles NFock= 5 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 0.000000183 0.000002737 -0.000002422 2 9 -0.000004992 -0.000001263 -0.000002016 3 9 -0.000006573 0.000000147 0.000003241 4 8 -0.000001489 -0.000001114 0.000009298 5 1 -0.000000219 0.000000484 -0.000005177 6 7 -0.000000269 -0.000003127 -0.000004462 7 7 -0.000000128 -0.000000219 0.000001986 8 7 -0.000002177 -0.000004264 -0.000007590 9 7 -0.000002953 -0.000001630 -0.000001413 10 7 0.000006569 -0.000013681 -0.000027166 11 6 0.000002307 0.000005750 0.000001232 12 6 0.000002852 -0.000003253 0.000010130 13 6 -0.000002816 -0.000003485 0.000005636 14 6 0.000006729 0.000002424 -0.000007169 15 6 -0.000004213 -0.000002931 0.000011408 16 6 -0.000001125 -0.000001523 -0.000001192 17 6 0.000010135 0.000009204 0.000001716 18 6 -0.000000863 0.000000329 -0.000002001 19 6 -0.000003140 -0.000008653 0.000001963 20 6 0.000014129 0.000012802 -0.000006327 21 6 -0.000003505 -0.000002429 -0.000002087 22 6 -0.000001309 -0.000001214 0.000000563 23 6 -0.000000480 0.000001269 0.000002766 24 6 -0.000000496 0.000000785 -0.000001461 25 6 -0.000000432 0.000001244 0.000000278 26 6 -0.000001263 0.000001825 0.000000360 27 6 0.000000848 0.000001320 -0.000003721 28 6 -0.000001666 -0.000002513 0.000000034 29 6 -0.000001318 -0.000002819 0.000000826 30 6 0.000000006 -0.000002616 -0.000001046 31 6 -0.000007123 0.000015896 0.000028464 32 1 0.000000520 0.000000877 -0.000000953 33 1 0.000001223 -0.000000116 -0.000002314 34 1 -0.000000670 0.000000978 0.000000083 35 1 0.000003113 0.000003573 0.000000814 36 1 0.000002571 -0.000000399 -0.000000866 37 1 -0.000001608 -0.000001319 -0.000001214 38 1 -0.000001965 -0.000001087 -0.000001304 39 1 -0.000001954 -0.000000322 0.000000102 40 1 0.000000380 0.000000194 0.000000590 41 1 0.000000377 0.000000190 0.000000013 42 1 0.000000378 -0.000000953 -0.000000064 43 1 0.000002428 -0.000001097 0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028464 RMS 0.000005388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030954 RMS 0.000002773 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= -7.39D-09 DEPred=-5.29D-09 R= 1.40D+00 Trust test= 1.40D+00 RLast= 1.35D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00078 0.00203 0.00374 0.01046 0.01050 Eigenvalues --- 0.01299 0.01458 0.01528 0.01750 0.01804 Eigenvalues --- 0.01858 0.01887 0.01963 0.02089 0.02098 Eigenvalues --- 0.02119 0.02170 0.02175 0.02205 0.02209 Eigenvalues --- 0.02226 0.02235 0.02239 0.02336 0.02399 Eigenvalues --- 0.02430 0.02482 0.02527 0.02538 0.02622 Eigenvalues --- 0.03018 0.03557 0.04615 0.04786 0.05234 Eigenvalues --- 0.05546 0.05802 0.06064 0.06597 0.07263 Eigenvalues --- 0.08576 0.08925 0.09222 0.10721 0.12518 Eigenvalues --- 0.13045 0.15193 0.15851 0.15981 0.16000 Eigenvalues --- 0.16001 0.16007 0.16009 0.16052 0.16162 Eigenvalues --- 0.16783 0.17699 0.18019 0.20368 0.21250 Eigenvalues --- 0.22038 0.22767 0.22892 0.23220 0.23607 Eigenvalues --- 0.23983 0.24111 0.24373 0.24714 0.24997 Eigenvalues --- 0.25071 0.25676 0.25931 0.26097 0.28359 Eigenvalues --- 0.29113 0.30174 0.30953 0.31926 0.32719 Eigenvalues --- 0.33283 0.33504 0.34410 0.34997 0.35153 Eigenvalues --- 0.35282 0.35326 0.35355 0.35421 0.35476 Eigenvalues --- 0.35494 0.35610 0.35747 0.35819 0.35952 Eigenvalues --- 0.35978 0.36266 0.36581 0.40399 0.42197 Eigenvalues --- 0.42753 0.43999 0.45872 0.46104 0.46559 Eigenvalues --- 0.46936 0.47905 0.48355 0.49664 0.49805 Eigenvalues --- 0.50105 0.51242 0.51678 0.52593 0.54570 Eigenvalues --- 0.55338 0.56317 0.58596 0.60015 0.64511 Eigenvalues --- 0.66073 0.68432 1.42892 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-3.04101403D-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: 1.54393 -0.54393 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016077 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 3.29558 -0.00000 0.00000 -0.00001 -0.00000 3.29558 R2 3.24119 0.00000 -0.00000 0.00000 0.00000 3.24119 R3 2.54027 0.00001 0.00001 0.00001 0.00002 2.54029 R4 2.55832 -0.00001 -0.00001 -0.00001 -0.00002 2.55830 R5 1.85473 0.00000 -0.00001 0.00001 -0.00000 1.85473 R6 2.60680 0.00000 0.00002 -0.00000 0.00001 2.60681 R7 2.55793 -0.00000 0.00001 -0.00001 0.00000 2.55793 R8 2.49623 0.00000 0.00001 0.00000 0.00001 2.49624 R9 2.56061 -0.00000 -0.00001 -0.00000 -0.00001 2.56060 R10 2.49279 0.00000 -0.00000 0.00000 -0.00000 2.49279 R11 2.53196 -0.00000 -0.00001 -0.00000 -0.00002 2.53194 R12 2.74689 0.00000 0.00000 0.00001 0.00001 2.74690 R13 2.45479 -0.00000 0.00000 -0.00000 -0.00000 2.45479 R14 2.60328 -0.00000 -0.00000 -0.00000 -0.00000 2.60328 R15 2.18726 -0.00003 -0.00000 -0.00001 -0.00002 2.18725 R16 2.04198 0.00000 0.00000 -0.00000 0.00000 2.04198 R17 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04068 R18 2.86520 -0.00000 -0.00001 -0.00001 -0.00002 2.86518 R19 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05082 R20 2.06508 0.00000 0.00000 0.00000 0.00001 2.06509 R21 2.95840 0.00001 -0.00003 0.00001 -0.00002 2.95838 R22 2.77472 -0.00000 0.00000 0.00000 0.00001 2.77473 R23 2.79622 0.00000 0.00000 0.00000 0.00001 2.79622 R24 2.77764 0.00001 0.00001 0.00002 0.00003 2.77767 R25 2.98469 -0.00000 0.00001 -0.00002 -0.00001 2.98468 R26 2.53984 0.00000 -0.00001 0.00000 -0.00000 2.53984 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73508 -0.00000 0.00001 -0.00001 -0.00000 2.73508 R29 2.54661 -0.00000 -0.00001 -0.00000 -0.00001 2.54660 R30 2.05703 0.00000 -0.00000 -0.00000 -0.00000 2.05703 R31 2.51743 -0.00000 -0.00000 -0.00000 -0.00001 2.51742 R32 2.79158 -0.00000 -0.00000 0.00000 -0.00000 2.79158 R33 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R34 2.57982 -0.00000 -0.00000 -0.00000 -0.00000 2.57982 R35 2.04000 0.00000 0.00000 0.00000 0.00000 2.04000 R36 2.78657 -0.00000 -0.00000 -0.00000 -0.00000 2.78657 R37 2.64440 -0.00000 -0.00000 -0.00000 -0.00000 2.64439 R38 2.64287 -0.00000 -0.00001 -0.00000 -0.00001 2.64286 R39 2.61410 -0.00000 0.00001 -0.00000 0.00001 2.61411 R40 2.04790 0.00000 0.00000 0.00000 0.00000 2.04790 R41 2.64263 -0.00000 -0.00000 -0.00000 -0.00001 2.64263 R42 2.04796 0.00000 -0.00000 0.00000 0.00000 2.04796 R43 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R44 2.70951 0.00000 0.00000 0.00000 0.00000 2.70951 R45 2.61595 0.00000 0.00001 0.00000 0.00001 2.61595 R46 2.04820 0.00000 -0.00000 0.00000 -0.00000 2.04820 R47 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 A1 1.55341 0.00000 -0.00001 0.00000 -0.00000 1.55341 A2 1.86991 -0.00000 -0.00000 -0.00002 -0.00002 1.86989 A3 1.79671 -0.00000 -0.00001 -0.00001 -0.00001 1.79670 A4 1.79597 -0.00000 0.00000 -0.00001 -0.00001 1.79596 A5 1.90758 0.00000 0.00000 0.00000 0.00001 1.90759 A6 2.09489 0.00000 0.00001 0.00001 0.00002 2.09492 A7 2.28059 -0.00001 -0.00001 -0.00002 -0.00003 2.28056 A8 1.95509 0.00000 -0.00000 0.00000 0.00000 1.95509 A9 1.99817 0.00000 -0.00000 0.00001 0.00001 1.99818 A10 2.15916 -0.00000 -0.00001 -0.00001 -0.00002 2.15914 A11 2.12585 -0.00000 0.00001 0.00000 0.00001 2.12586 A12 1.92630 0.00000 0.00000 0.00000 0.00000 1.92631 A13 2.21178 -0.00000 -0.00000 -0.00002 -0.00002 2.21176 A14 2.14510 0.00000 -0.00000 0.00001 0.00001 2.14511 A15 1.93154 0.00001 -0.00000 0.00001 0.00001 1.93155 A16 1.88908 -0.00000 -0.00000 -0.00001 -0.00002 1.88907 A17 1.90170 -0.00000 -0.00000 0.00000 0.00000 1.90170 A18 1.96074 -0.00000 -0.00001 -0.00000 -0.00001 1.96073 A19 1.87436 -0.00000 0.00002 0.00001 0.00002 1.87439 A20 1.90566 0.00000 -0.00000 -0.00000 -0.00000 1.90566 A21 1.97085 -0.00000 -0.00000 -0.00000 -0.00001 1.97084 A22 2.00659 -0.00000 0.00001 -0.00001 -0.00000 2.00659 A23 2.00572 -0.00000 -0.00001 -0.00000 -0.00001 2.00571 A24 2.12755 0.00001 -0.00000 0.00002 0.00002 2.12757 A25 2.10744 0.00000 0.00000 0.00000 0.00000 2.10744 A26 2.03336 -0.00000 0.00002 -0.00001 0.00001 2.03336 A27 2.15118 0.00000 -0.00000 -0.00001 -0.00001 2.15117 A28 1.94513 -0.00000 -0.00001 0.00000 -0.00001 1.94513 A29 2.08106 -0.00000 0.00000 0.00000 0.00000 2.08106 A30 2.10301 0.00000 -0.00001 0.00001 0.00000 2.10302 A31 2.10089 0.00000 0.00001 0.00000 0.00001 2.10089 A32 2.08237 0.00000 -0.00000 0.00000 -0.00000 2.08237 A33 2.09984 -0.00000 -0.00000 -0.00000 -0.00000 2.09983 A34 2.10818 -0.00000 -0.00001 -0.00001 -0.00001 2.10816 A35 2.07265 0.00000 0.00001 0.00000 0.00001 2.07266 A36 2.08603 0.00000 -0.00001 0.00001 -0.00000 2.08603 A37 2.03047 -0.00000 -0.00001 -0.00001 -0.00002 2.03045 A38 2.06318 0.00000 0.00002 0.00002 0.00003 2.06321 A39 2.17374 -0.00000 -0.00001 -0.00001 -0.00001 2.17373 A40 2.13448 0.00001 0.00002 0.00002 0.00004 2.13451 A41 2.05491 0.00001 0.00000 0.00001 0.00001 2.05493 A42 2.11603 -0.00000 0.00001 0.00000 0.00002 2.11604 A43 2.10396 -0.00001 -0.00002 -0.00001 -0.00003 2.10393 A44 2.18900 -0.00000 0.00000 0.00000 0.00001 2.18900 A45 2.02708 -0.00000 0.00000 -0.00001 -0.00001 2.02707 A46 2.14811 -0.00000 0.00000 -0.00001 -0.00001 2.14810 A47 1.93095 0.00000 -0.00001 -0.00000 -0.00001 1.93093 A48 1.93975 0.00000 0.00001 0.00001 0.00001 1.93976 A49 1.98896 0.00000 0.00000 -0.00000 0.00000 1.98896 A50 2.19515 -0.00000 0.00000 0.00000 0.00000 2.19515 A51 2.09881 0.00000 -0.00000 0.00000 -0.00000 2.09881 A52 1.93399 -0.00000 0.00001 -0.00000 0.00001 1.93400 A53 2.10043 -0.00000 -0.00001 -0.00000 -0.00002 2.10042 A54 2.24874 0.00000 0.00000 0.00001 0.00001 2.24875 A55 1.99327 -0.00000 -0.00000 -0.00000 -0.00001 1.99326 A56 2.07751 -0.00000 -0.00000 -0.00000 -0.00000 2.07751 A57 2.21240 0.00000 0.00001 0.00000 0.00001 2.21241 A58 2.12049 -0.00000 0.00000 0.00000 0.00000 2.12049 A59 2.08852 0.00000 -0.00000 0.00000 0.00000 2.08852 A60 2.07418 -0.00000 -0.00000 -0.00000 -0.00000 2.07417 A61 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A62 2.10134 -0.00000 0.00000 -0.00000 -0.00000 2.10133 A63 2.07301 0.00000 -0.00000 0.00000 -0.00000 2.07301 A64 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A65 2.09906 -0.00000 -0.00000 -0.00000 -0.00000 2.09906 A66 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09363 A67 2.09357 -0.00000 -0.00000 -0.00000 -0.00001 2.09357 A68 2.09400 0.00000 0.00000 0.00000 0.00001 2.09401 A69 2.09561 -0.00000 -0.00000 0.00000 -0.00000 2.09561 A70 2.09054 0.00000 -0.00000 0.00000 0.00000 2.09054 A71 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A72 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A73 2.10875 -0.00000 0.00000 -0.00000 0.00000 2.10876 A74 2.07603 0.00000 -0.00000 0.00000 0.00000 2.07604 A75 2.09840 -0.00000 -0.00000 -0.00000 -0.00001 2.09839 A76 3.14144 -0.00000 -0.00000 -0.00003 -0.00003 3.14141 A77 3.14190 -0.00000 0.00003 -0.00003 -0.00000 3.14190 D1 0.00967 -0.00000 0.00001 -0.00003 -0.00002 0.00966 D2 3.12622 -0.00000 0.00001 -0.00003 -0.00001 3.12621 D3 -0.00838 0.00000 -0.00000 0.00002 0.00002 -0.00836 D4 3.13910 0.00000 0.00003 0.00000 0.00003 3.13912 D5 -0.81225 -0.00000 -0.00008 -0.00008 -0.00016 -0.81241 D6 1.73728 0.00000 -0.00008 -0.00006 -0.00014 1.73714 D7 2.95850 -0.00000 -0.00007 -0.00008 -0.00015 2.95836 D8 -0.00830 -0.00000 0.00001 -0.00000 0.00000 -0.00830 D9 3.13387 0.00000 0.00000 -0.00000 0.00000 3.13387 D10 0.00791 -0.00000 -0.00002 0.00001 -0.00001 0.00791 D11 -3.13076 0.00000 0.00001 0.00000 0.00002 -3.13074 D12 0.00010 -0.00000 -0.00002 0.00001 -0.00001 0.00009 D13 3.12675 -0.00000 0.00005 0.00003 0.00008 3.12682 D14 0.00519 0.00000 0.00001 -0.00001 0.00000 0.00519 D15 -3.13697 0.00000 0.00001 -0.00001 0.00000 -3.13697 D16 -0.00533 0.00000 0.00003 -0.00002 0.00001 -0.00532 D17 3.13347 -0.00000 -0.00001 -0.00001 -0.00001 3.13346 D18 -3.12986 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0.00001 0.00002 -0.92608 D37 2.85389 -0.00000 0.00001 -0.00000 0.00001 2.85390 D38 1.54551 -0.00000 -0.00000 0.00000 -0.00000 1.54551 D39 -0.03975 -0.00000 -0.00000 -0.00001 -0.00001 -0.03976 D40 -2.56425 -0.00000 -0.00002 0.00002 0.00000 -2.56425 D41 2.45152 0.00000 -0.00000 0.00000 -0.00000 2.45152 D42 -0.07298 0.00000 -0.00002 0.00003 0.00001 -0.07297 D43 0.09953 0.00000 -0.00002 0.00000 -0.00002 0.09951 D44 2.67139 0.00000 0.00000 0.00001 0.00001 2.67141 D45 -2.35967 0.00000 -0.00001 0.00001 0.00000 -2.35967 D46 0.21220 0.00000 0.00002 0.00001 0.00003 0.21223 D47 -2.85961 -0.00000 -0.00004 0.00003 -0.00001 -2.85963 D48 0.29626 -0.00000 -0.00006 0.00004 -0.00002 0.29624 D49 -0.26477 -0.00000 -0.00003 0.00000 -0.00003 -0.26480 D50 2.89110 0.00000 -0.00004 0.00001 -0.00003 2.89107 D51 2.31198 0.00000 -0.00006 0.00003 -0.00003 2.31195 D52 -0.81533 0.00000 -0.00007 0.00004 -0.00003 -0.81536 D53 0.04439 -0.00000 0.00005 -0.00004 0.00002 0.04440 D54 3.04971 -0.00000 0.00004 -0.00004 0.00000 3.04972 D55 -2.50718 -0.00000 0.00003 -0.00001 0.00003 -2.50715 D56 0.49815 -0.00000 0.00002 -0.00001 0.00001 0.49816 D57 1.20732 0.00000 0.00006 -0.00003 0.00003 1.20734 D58 -2.07054 -0.00000 0.00004 -0.00003 0.00001 -2.07053 D59 -0.21055 -0.00000 0.00003 -0.00002 0.00000 -0.21054 D60 -2.56400 -0.00000 0.00003 -0.00002 0.00000 -2.56400 D61 2.31454 -0.00000 -0.00000 0.00000 0.00000 2.31455 D62 -0.03891 -0.00000 -0.00000 0.00001 0.00000 -0.03891 D63 3.13410 -0.00000 0.00001 -0.00000 0.00000 3.13410 D64 -0.20307 -0.00000 0.00000 -0.00000 0.00000 -0.20307 D65 -0.02192 -0.00000 0.00002 -0.00001 0.00001 -0.02191 D66 2.92410 -0.00000 0.00001 -0.00001 0.00001 2.92410 D67 -2.84463 -0.00000 0.00003 -0.00000 0.00003 -2.84460 D68 0.47823 0.00000 0.00005 0.00001 0.00006 0.47829 D69 0.48855 -0.00000 0.00003 -0.00000 0.00003 0.48859 D70 -2.47178 0.00000 0.00006 0.00001 0.00007 -2.47171 D71 -0.26092 0.00000 -0.00004 0.00000 -0.00004 -0.26096 D72 2.68659 0.00000 -0.00007 -0.00001 -0.00007 2.68652 D73 2.75813 -0.00000 0.00000 0.00000 0.00001 2.75814 D74 -0.24237 0.00000 0.00002 0.00000 0.00002 -0.24235 D75 -0.09864 0.00000 0.00002 0.00011 0.00013 -0.09851 D76 3.01645 0.00000 0.00003 0.00011 0.00013 3.01659 D77 1.23874 0.00000 0.00001 0.00011 0.00012 1.23886 D78 -1.92935 0.00000 0.00001 0.00011 0.00012 -1.92923 D79 -2.69438 0.00000 0.00000 0.00011 0.00011 -2.69427 D80 0.42072 0.00000 0.00001 0.00011 0.00011 0.42083 D81 0.00587 -0.00000 -0.00000 -0.00001 -0.00001 0.00586 D82 -3.13556 -0.00000 0.00001 -0.00001 -0.00000 -3.13557 D83 3.14095 -0.00000 -0.00003 0.00001 -0.00003 3.14092 D84 -0.00049 0.00000 -0.00002 0.00001 -0.00001 -0.00050 D85 -3.13347 -0.00000 -0.00029 0.00007 -0.00022 -3.13369 D86 0.00813 -0.00000 -0.00029 0.00007 -0.00021 0.00792 D87 0.00796 -0.00000 -0.00030 0.00007 -0.00023 0.00773 D88 -3.13362 -0.00000 -0.00030 0.00007 -0.00023 -3.13385 D89 -3.14114 -0.00000 -0.00002 0.00000 -0.00001 -3.14116 D90 0.00110 -0.00000 -0.00003 0.00001 -0.00002 0.00108 D91 0.00044 -0.00000 -0.00002 0.00000 -0.00001 0.00042 D92 -3.14051 -0.00000 -0.00003 0.00001 -0.00003 -3.14053 D93 3.14147 0.00000 0.00001 -0.00001 0.00001 3.14148 D94 -0.00003 0.00000 0.00001 -0.00000 0.00001 -0.00002 D95 -0.00011 0.00000 0.00001 -0.00000 0.00001 -0.00010 D96 3.14158 0.00000 0.00001 0.00000 0.00001 3.14159 D97 -0.00043 0.00000 0.00001 -0.00000 0.00001 -0.00042 D98 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14155 D99 3.14052 0.00000 0.00003 -0.00001 0.00002 3.14054 D100 -0.00069 0.00000 0.00002 -0.00000 0.00001 -0.00067 D101 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D102 -3.14115 0.00000 -0.00000 0.00000 -0.00000 -3.14116 D103 3.14131 0.00000 0.00001 -0.00000 0.00001 3.14132 D104 0.00005 0.00000 0.00001 -0.00000 0.00000 0.00006 D105 0.00022 -0.00000 -0.00001 -0.00000 -0.00001 0.00021 D106 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 D107 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D108 -0.00037 -0.00000 0.00000 -0.00000 0.00000 -0.00037 D109 -0.00021 0.00000 -0.00000 0.00000 0.00000 -0.00021 D110 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D111 -3.14155 0.00000 -0.00000 0.00000 -0.00000 -3.14155 D112 -0.00006 -0.00000 -0.00000 -0.00000 -0.00000 -0.00006 Item Value Threshold Converged? Maximum Force 0.000031 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000616 0.000006 NO RMS Displacement 0.000161 0.000004 NO Predicted change in Energy=-3.033168D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.719303 5.281801 7.311623 2 9 0 -1.128702 7.884337 3.769659 3 9 0 3.828485 9.717016 3.940779 4 8 0 3.137952 5.679883 4.877251 5 1 0 3.379452 5.429969 3.959362 6 7 0 5.331467 7.395620 0.972661 7 7 0 4.506074 5.995306 2.525202 8 7 0 5.001371 7.111055 3.113281 9 7 0 2.013763 7.548654 8.470649 10 7 0 -0.436093 9.368613 15.443672 11 6 0 4.724308 6.216467 1.243190 12 6 0 5.483614 7.931701 2.170322 13 6 0 4.931709 7.264440 4.557081 14 6 0 3.526684 6.991162 5.057135 15 6 0 2.378585 8.046063 4.916168 16 6 0 1.041255 7.522833 4.559396 17 6 0 0.086353 8.351974 4.104328 18 6 0 0.279232 9.783147 4.200936 19 6 0 1.555023 10.216897 4.184860 20 6 0 2.587764 9.397987 4.378490 21 6 0 3.032814 7.619406 6.288951 22 6 0 2.283253 6.931338 7.359909 23 6 0 1.078817 5.486108 8.889539 24 6 0 1.327957 6.745133 9.354841 25 6 0 0.941309 7.293258 10.668034 26 6 0 0.252091 6.519896 11.608819 27 6 0 -0.104330 7.048345 12.836538 28 6 0 0.226724 8.371375 13.145679 29 6 0 0.915192 9.154010 12.214998 30 6 0 1.266533 8.614970 10.989318 31 6 0 -0.140120 8.923323 14.417132 32 1 0 4.435546 5.502780 0.484972 33 1 0 5.925024 8.890782 2.397169 34 1 0 0.835659 6.468220 4.681158 35 1 0 -0.580184 10.402480 4.451396 36 1 0 3.638251 8.424919 6.690585 37 1 0 0.565803 4.672387 9.379478 38 1 0 -0.011744 5.492548 11.386649 39 1 0 -0.638042 6.441246 13.558380 40 1 0 1.171582 10.179410 12.454934 41 1 0 1.799698 9.214802 10.262808 42 1 0 5.272317 8.263511 4.809278 43 1 0 5.593252 6.530826 5.024390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.237350 0.000000 3 F 5.956707 5.287882 0.000000 4 O 2.845557 4.928561 4.201459 0.000000 5 H 3.743755 5.136474 4.310539 0.981479 0.000000 6 N 7.595946 7.056616 4.056792 4.795946 4.073639 7 N 5.584354 6.071887 4.039073 2.739231 1.909371 8 N 5.634200 6.213420 2.975139 2.938057 2.484456 9 N 2.562941 5.664546 5.339919 4.203405 5.167751 10 N 9.352967 11.788357 12.272919 11.748607 12.726377 11 C 6.835900 6.589580 4.509250 4.001356 3.131263 12 C 6.901085 6.803149 3.010203 4.230873 3.726503 13 C 4.673106 6.142710 2.758996 2.414725 2.476299 14 C 3.357269 4.912023 2.961016 1.379465 1.914185 15 C 3.716719 3.693467 2.417783 2.485350 2.959926 16 C 3.613409 2.337324 3.600802 2.809561 3.194884 17 C 4.730668 1.344264 3.986683 4.129132 4.404955 18 C 5.657940 2.402864 3.559389 5.046430 5.349755 19 C 5.844554 3.579889 2.340532 4.854850 5.127775 20 C 5.128399 4.058809 1.353794 3.791539 4.067875 21 C 2.869768 4.871882 3.247610 2.401187 3.215707 22 C 1.743944 5.043762 4.673136 2.908649 3.875498 23 C 1.715163 6.069416 7.067636 4.513982 5.440838 24 C 2.543469 6.207030 6.663092 4.945670 5.920260 25 C 3.989577 7.226472 7.711442 6.400107 7.377172 26 C 4.706537 8.075935 9.044944 7.372098 8.335618 27 C 6.080379 9.162779 10.085800 8.702604 9.672649 28 C 6.768269 9.485997 9.975651 9.169856 10.147905 29 C 6.299499 8.781420 8.790162 8.417407 9.385978 30 C 4.984020 7.641626 7.580238 7.033797 8.001809 31 C 8.197950 10.743624 11.230927 10.595988 11.573930 32 H 7.350508 6.886352 5.483695 4.583365 3.632082 33 H 7.407070 7.256150 2.731460 4.922241 4.571390 34 H 3.017907 2.587457 4.478821 2.441409 2.840746 35 H 6.299991 2.665836 4.490763 6.025679 6.375475 36 H 3.734600 5.616750 3.044197 3.327717 4.061561 37 H 2.444989 6.682667 8.103877 5.282143 6.153715 38 H 4.432469 8.061439 9.382669 7.233805 8.165092 39 H 6.776678 9.906681 11.098594 9.497358 10.454860 40 H 7.123217 9.273223 8.931057 9.029597 9.980312 41 H 4.917769 7.246147 6.658546 6.579574 7.520240 42 H 5.270316 6.495969 2.225223 3.351905 3.512015 43 H 4.668937 6.970725 3.800056 2.602739 2.692040 6 7 8 9 10 6 N 0.000000 7 N 2.247785 0.000000 8 N 2.184535 1.355009 0.000000 9 N 8.200635 6.631203 6.149691 0.000000 10 N 15.702471 14.236962 13.663862 7.611642 0.000000 11 C 1.353599 1.319126 2.091480 7.833132 15.434360 12 C 1.320956 2.197987 1.339847 7.202827 14.604433 13 C 3.609027 2.433187 1.453595 4.889909 12.319039 14 C 4.483721 2.891646 2.442876 3.775157 11.368202 15 C 4.969290 3.801123 3.317175 3.607610 10.977244 16 C 5.593458 4.298401 4.235956 4.030427 11.138085 17 C 6.183298 5.251805 5.165216 4.839937 11.396807 18 C 6.453458 5.917940 5.533685 5.121719 11.273093 19 C 5.704328 5.411562 4.761497 5.069315 11.464945 20 C 4.810099 4.323520 3.557571 4.527172 11.470956 21 C 5.796276 4.355915 3.770745 2.409000 9.944947 22 C 7.092539 5.402915 5.045228 1.299018 8.870308 23 C 9.187395 7.246389 7.168824 2.302974 7.766947 24 C 9.311937 7.570115 7.251548 1.377596 6.860640 25 C 10.643506 8.983203 8.578554 2.458431 5.386191 26 C 11.819257 10.044087 9.750862 3.742986 4.826477 27 C 13.054504 11.344090 10.982434 4.878279 3.505832 28 C 13.236044 11.694147 11.181890 5.072108 2.591251 29 C 12.205964 10.805739 10.183898 4.219499 3.506617 30 C 10.878599 9.433903 8.845493 2.835326 4.827855 31 C 14.595408 13.098793 12.549753 6.472216 1.157441 32 H 2.150200 2.100023 3.132844 8.591954 16.200007 33 H 2.148730 3.227010 2.129174 7.347547 14.522513 34 H 5.901297 4.282959 4.497180 4.112847 11.218794 35 H 7.489354 7.000245 6.616479 5.570214 11.041729 36 H 6.051536 4.899648 4.047399 2.564261 9.700895 37 H 10.040026 8.016043 8.055221 3.345962 7.735165 38 H 11.858446 9.959352 9.808135 4.102841 5.627022 39 H 13.962314 12.181618 11.889143 5.843238 3.487776 40 H 12.525842 11.279412 10.552183 4.848162 3.489207 41 H 10.103942 8.806825 8.111239 2.456360 5.644800 42 H 3.934001 3.308909 2.068326 4.953265 12.120129 43 H 4.151254 2.777531 2.083106 5.072023 12.368002 11 12 13 14 15 11 C 0.000000 12 C 2.092402 0.000000 13 C 3.481829 2.538986 0.000000 14 C 4.071932 3.612184 1.516190 0.000000 15 C 4.726586 4.146559 2.694128 1.565510 0.000000 16 C 5.125299 5.060573 3.899026 2.589937 1.479699 17 C 5.852959 5.748690 4.986501 3.820409 2.450917 18 C 6.420917 5.885307 5.302477 4.367402 2.817144 19 C 5.890776 4.971349 4.500841 3.879908 2.434253 20 C 4.951464 3.925805 3.174586 2.671131 1.469882 21 C 5.503552 4.802816 2.594451 1.468321 1.579425 22 C 6.624504 6.178580 3.870547 2.617722 2.687670 23 C 8.502334 8.398276 6.064441 4.790048 4.902086 24 C 8.809857 8.384196 6.022891 4.833757 4.743212 25 C 10.212651 9.656668 7.298484 6.185274 5.976323 26 C 11.293320 10.883348 8.495893 7.339593 7.186289 27 C 12.586242 12.073674 9.693184 8.585258 8.360177 28 C 12.905082 12.177301 9.855263 8.844166 8.512413 29 C 11.979946 11.102253 8.851361 7.920405 7.526087 30 C 10.615839 9.799251 7.525366 6.552544 6.200279 31 C 14.301834 13.512736 11.211420 10.236612 9.868220 32 H 1.080568 3.136640 4.464492 4.893463 5.507711 33 H 3.150452 1.079879 2.880431 4.054135 4.431268 34 H 5.196594 5.481747 4.174565 2.767028 2.219333 35 H 7.480169 6.933808 6.343456 5.373116 3.810909 36 H 5.977532 4.907281 2.751652 2.176296 2.208811 37 H 9.266959 9.315574 7.002528 5.729414 5.881242 38 H 11.218022 11.004050 8.615123 7.404665 7.355354 39 H 13.433884 13.014761 10.617117 9.482538 9.293186 40 H 12.410882 11.376250 9.220179 8.392786 7.927232 41 H 9.944690 8.983647 6.794758 5.918284 5.503418 42 H 4.148215 2.668114 1.085246 2.174290 2.903858 43 H 3.892475 3.181223 1.092798 2.117471 3.555523 16 17 18 19 20 16 C 0.000000 17 C 1.344024 0.000000 18 C 2.412093 1.447340 0.000000 19 C 2.768071 2.375166 1.347605 0.000000 20 C 2.437339 2.725135 2.347166 1.332164 0.000000 21 C 2.639506 3.740436 4.077229 3.654864 2.647883 22 C 3.120144 4.176527 4.704043 4.626679 3.881488 23 C 4.785373 5.665370 6.409904 6.688882 6.158676 24 C 4.866550 5.629512 6.073886 6.231646 5.778306 25 C 6.113767 6.703287 6.961411 7.138337 6.833671 26 C 7.164010 7.726666 8.094830 8.395274 8.125051 27 C 8.369503 8.831041 9.066415 9.361875 9.181872 28 C 8.666472 9.042461 9.055621 9.244815 9.137398 29 C 7.828466 8.192265 8.063836 8.125407 8.016725 30 C 6.525903 6.990356 6.958558 6.996431 6.786886 31 C 10.026564 10.331101 10.260887 10.452092 10.413500 32 H 5.674747 6.335071 7.028860 6.649022 5.809167 33 H 5.513412 6.106946 5.993735 4.904216 3.914102 34 H 1.081343 2.107776 3.395433 3.849204 3.427100 35 H 3.306524 2.183874 1.088531 2.159766 3.324186 36 H 3.478522 4.394317 4.396151 3.718828 2.719590 37 H 5.619990 6.449530 7.281434 7.661867 7.171437 38 H 7.200156 7.824202 8.374269 8.754428 8.433516 39 H 9.218004 9.672369 9.978550 10.340598 10.169490 40 H 8.331501 8.616836 8.311545 8.279043 8.236816 41 H 5.997241 6.450341 6.275438 6.164861 5.939680 42 H 4.302665 5.234405 5.254547 4.245455 2.946089 43 H 4.681984 5.872736 6.284463 5.531657 4.203661 21 22 23 24 25 21 C 0.000000 22 C 1.477238 0.000000 23 C 3.890004 2.424690 0.000000 24 C 3.615326 2.219688 1.365182 0.000000 25 C 4.863860 3.588243 2.539241 1.474589 0.000000 26 C 6.102651 4.727382 3.024348 2.507716 1.399353 27 C 7.282767 5.975592 4.406725 3.776982 2.419867 28 C 7.446766 6.306992 5.212059 4.269406 2.794941 29 C 6.477451 5.512146 4.953681 3.762122 2.419955 30 C 5.119019 4.128068 3.772809 2.484266 1.398541 31 C 8.822417 7.723026 6.622276 5.703205 4.228751 32 H 6.335134 7.344243 9.050119 9.480250 10.913764 33 H 5.012708 6.459931 8.787969 8.610810 9.787579 34 H 2.955963 3.079889 4.328295 4.707691 6.044380 35 H 4.916896 5.357943 6.827892 6.407883 7.115391 36 H 1.084765 2.124806 4.474675 3.906073 4.937029 37 H 4.931777 3.482980 1.079520 2.208565 2.944544 38 H 6.307091 4.853016 2.724872 2.737154 2.160387 39 H 8.228478 6.869876 5.065370 4.650510 3.402114 40 H 6.930884 6.143701 5.894721 4.629178 3.402339 41 H 4.456165 3.724897 4.038403 2.673240 2.143216 42 H 2.760375 4.149085 6.476723 6.206899 7.350105 43 H 3.056135 4.070768 6.034147 6.082062 7.353406 26 27 28 29 30 26 C 0.000000 27 C 1.383325 0.000000 28 C 2.406357 1.398418 0.000000 29 C 2.783112 2.420653 1.397380 0.000000 30 C 2.408778 2.783128 2.406332 1.384304 0.000000 31 C 3.717110 2.452570 1.433811 2.452813 3.718018 32 H 11.927942 13.249922 13.646850 12.779589 11.404808 33 H 11.075097 12.195414 12.176653 11.025311 9.777660 34 H 6.952389 8.229845 8.697179 7.998659 6.677355 35 H 8.185100 9.043631 8.964767 8.004271 7.024954 36 H 6.267713 7.326296 7.301344 6.202078 4.913275 37 H 2.912330 4.248002 5.289778 5.314808 4.315851 38 H 1.083702 2.128674 3.382114 3.866739 3.397261 39 H 2.144600 1.083732 2.154887 3.402396 3.866854 40 H 3.866965 3.402520 2.153805 1.083859 2.145814 41 H 3.386644 3.865611 3.390658 2.144083 1.082534 42 H 8.629984 9.737652 9.745010 8.638415 7.373108 43 H 8.478374 9.682971 9.906693 8.970517 7.657971 31 32 33 34 35 31 C 0.000000 32 H 15.057951 0.000000 33 H 13.463526 4.165765 0.000000 34 H 10.088055 5.612418 6.081698 0.000000 35 H 10.084516 8.055876 6.987332 4.187577 0.000000 36 H 8.615336 6.905375 4.886694 3.964970 5.169131 37 H 6.629233 9.735333 9.760571 5.037068 7.644164 38 H 4.579358 11.773915 11.296193 6.828883 8.516355 39 H 2.673216 14.054751 13.177508 8.998756 9.931359 40 H 2.673675 13.259122 11.198858 8.620752 8.196040 41 H 4.594155 10.785772 8.887721 6.295069 6.391160 42 H 11.047202 5.198215 2.576386 4.787840 6.241397 43 H 11.261402 4.796194 3.547078 4.770369 7.309538 36 37 38 39 40 36 H 0.000000 37 H 5.545411 0.000000 38 H 6.631311 2.243872 0.000000 39 H 8.329961 4.694820 2.451263 0.000000 40 H 6.510792 6.336616 4.950572 4.297232 0.000000 41 H 4.094505 4.789186 4.289466 4.949342 2.475968 42 H 2.497106 7.478915 8.880391 10.714466 8.884973 43 H 3.191524 6.906216 8.542385 10.567215 9.384898 41 42 43 41 H 0.000000 42 H 6.534908 0.000000 43 H 7.002557 1.775238 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3198096 0.0637396 0.0616083 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.1200703632 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-980.chk" B after Tr= 0.000318 -0.000220 0.000150 Rot= 1.000000 0.000005 -0.000001 -0.000011 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2109. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1029 315. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2109. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 2831 2682. Error on total polarization charges = 0.00951 SCF Done: E(RCAM-B3LYP) = -1754.11767141 A.U. after 5 cycles NFock= 5 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 0.000001034 0.000003642 -0.000002270 2 9 0.000000136 0.000002618 -0.000000761 3 9 -0.000000759 -0.000000180 0.000001005 4 8 -0.000001952 0.000001943 0.000008782 5 1 0.000000818 -0.000001245 -0.000005785 6 7 -0.000001841 -0.000003761 0.000004462 7 7 0.000000034 -0.000002047 0.000001225 8 7 -0.000000993 -0.000002435 0.000000370 9 7 -0.000000441 -0.000000639 -0.000001821 10 7 0.000001254 -0.000003612 -0.000006559 11 6 0.000002618 0.000005628 -0.000004706 12 6 0.000003254 0.000000443 -0.000000901 13 6 0.000001250 -0.000001023 0.000002715 14 6 0.000002152 -0.000004071 -0.000003526 15 6 -0.000001263 0.000002984 0.000008382 16 6 0.000000570 -0.000003374 -0.000001019 17 6 0.000002330 0.000004112 0.000000551 18 6 -0.000000118 0.000002709 -0.000002156 19 6 -0.000000774 -0.000006646 0.000003141 20 6 0.000006023 0.000006311 -0.000003080 21 6 -0.000002234 0.000000345 -0.000004610 22 6 -0.000002178 -0.000000259 0.000001114 23 6 -0.000002357 -0.000001949 0.000003008 24 6 -0.000000762 -0.000000254 -0.000002088 25 6 -0.000001421 -0.000001549 -0.000000246 26 6 -0.000002699 0.000000230 0.000003289 27 6 0.000000193 -0.000002690 -0.000005289 28 6 -0.000000121 0.000001112 -0.000000407 29 6 -0.000000193 -0.000003809 -0.000002259 30 6 0.000000859 0.000004484 0.000001839 31 6 -0.000002388 0.000003887 0.000007291 32 1 -0.000000048 0.000000072 0.000000288 33 1 0.000001568 -0.000001015 -0.000000956 34 1 -0.000000332 0.000001727 0.000000569 35 1 0.000001480 0.000002104 0.000000035 36 1 0.000001894 -0.000001876 0.000000208 37 1 -0.000001653 0.000000087 -0.000000487 38 1 -0.000001714 -0.000000153 -0.000001064 39 1 -0.000001953 -0.000000379 -0.000000143 40 1 0.000000602 0.000000574 0.000000450 41 1 -0.000000077 -0.000000640 0.000000746 42 1 0.000000936 -0.000001054 0.000000013 43 1 -0.000000737 -0.000000352 0.000000646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008782 RMS 0.000002664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007445 RMS 0.000001420 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= -3.98D-09 DEPred=-3.03D-09 R= 1.31D+00 Trust test= 1.31D+00 RLast= 8.53D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00078 0.00215 0.00343 0.01004 0.01059 Eigenvalues --- 0.01280 0.01459 0.01522 0.01725 0.01804 Eigenvalues --- 0.01858 0.01887 0.01972 0.02087 0.02098 Eigenvalues --- 0.02119 0.02170 0.02175 0.02206 0.02209 Eigenvalues --- 0.02228 0.02235 0.02239 0.02323 0.02403 Eigenvalues --- 0.02434 0.02466 0.02529 0.02538 0.02614 Eigenvalues --- 0.03049 0.03587 0.04735 0.04788 0.05275 Eigenvalues --- 0.05579 0.05808 0.06098 0.06594 0.07308 Eigenvalues --- 0.08521 0.08852 0.09230 0.10308 0.12474 Eigenvalues --- 0.13167 0.15052 0.15849 0.15973 0.15985 Eigenvalues --- 0.16000 0.16001 0.16010 0.16019 0.16137 Eigenvalues --- 0.16777 0.17609 0.18083 0.20352 0.21262 Eigenvalues --- 0.22046 0.22678 0.22830 0.22958 0.23615 Eigenvalues --- 0.23965 0.24127 0.24386 0.24759 0.24999 Eigenvalues --- 0.25081 0.25803 0.25912 0.26229 0.28245 Eigenvalues --- 0.29370 0.30128 0.31227 0.32000 0.33200 Eigenvalues --- 0.33262 0.33462 0.34525 0.35006 0.35132 Eigenvalues --- 0.35283 0.35344 0.35363 0.35438 0.35475 Eigenvalues --- 0.35505 0.35621 0.35750 0.35819 0.35970 Eigenvalues --- 0.35985 0.36227 0.36531 0.40379 0.42214 Eigenvalues --- 0.42754 0.43852 0.45573 0.46028 0.46689 Eigenvalues --- 0.46949 0.47899 0.48313 0.49769 0.49955 Eigenvalues --- 0.50075 0.51618 0.51775 0.52743 0.54514 Eigenvalues --- 0.55816 0.56347 0.58546 0.60092 0.64464 Eigenvalues --- 0.66301 0.67558 1.38117 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.07113538D-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: 1.55087 -0.55087 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011142 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 3.29558 -0.00000 -0.00000 -0.00000 -0.00001 3.29557 R2 3.24119 0.00000 0.00000 0.00000 0.00000 3.24119 R3 2.54029 0.00000 0.00001 -0.00000 0.00001 2.54030 R4 2.55830 -0.00000 -0.00001 0.00000 -0.00001 2.55829 R5 1.85473 0.00001 -0.00000 0.00001 0.00001 1.85473 R6 2.60681 -0.00000 0.00001 -0.00000 0.00000 2.60682 R7 2.55793 -0.00001 0.00000 -0.00001 -0.00001 2.55793 R8 2.49624 -0.00000 0.00001 -0.00000 0.00000 2.49625 R9 2.56060 0.00000 -0.00001 0.00000 -0.00000 2.56059 R10 2.49279 0.00000 -0.00000 0.00000 0.00000 2.49279 R11 2.53194 0.00000 -0.00001 0.00001 -0.00000 2.53194 R12 2.74690 0.00000 0.00001 -0.00000 0.00000 2.74690 R13 2.45479 -0.00000 -0.00000 -0.00000 -0.00000 2.45479 R14 2.60328 0.00000 -0.00000 0.00000 -0.00000 2.60328 R15 2.18725 -0.00001 -0.00001 0.00000 -0.00001 2.18724 R16 2.04198 -0.00000 0.00000 0.00000 0.00000 2.04198 R17 2.04068 -0.00000 0.00000 -0.00000 0.00000 2.04068 R18 2.86518 0.00000 -0.00001 0.00000 -0.00001 2.86518 R19 2.05082 -0.00000 0.00000 -0.00000 0.00000 2.05082 R20 2.06509 -0.00000 0.00000 -0.00000 0.00000 2.06509 R21 2.95838 0.00000 -0.00001 0.00002 0.00001 2.95840 R22 2.77473 -0.00000 0.00000 -0.00000 0.00000 2.77473 R23 2.79622 0.00000 0.00000 0.00000 0.00000 2.79623 R24 2.77767 0.00000 0.00002 -0.00000 0.00001 2.77769 R25 2.98468 -0.00000 -0.00001 -0.00002 -0.00002 2.98466 R26 2.53984 0.00000 -0.00000 0.00000 0.00000 2.53984 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73508 -0.00000 -0.00000 -0.00000 -0.00000 2.73507 R29 2.54660 -0.00000 -0.00001 0.00000 -0.00000 2.54660 R30 2.05703 0.00000 -0.00000 0.00000 0.00000 2.05703 R31 2.51742 -0.00000 -0.00000 -0.00000 -0.00000 2.51742 R32 2.79158 -0.00000 -0.00000 0.00000 0.00000 2.79158 R33 2.04991 -0.00000 0.00000 -0.00000 0.00000 2.04991 R34 2.57982 0.00000 -0.00000 0.00000 0.00000 2.57982 R35 2.04000 0.00000 0.00000 -0.00000 0.00000 2.04000 R36 2.78657 -0.00000 -0.00000 0.00000 -0.00000 2.78657 R37 2.64439 0.00000 -0.00000 0.00000 -0.00000 2.64439 R38 2.64286 0.00000 -0.00001 0.00001 -0.00000 2.64286 R39 2.61411 -0.00000 0.00000 -0.00001 -0.00000 2.61410 R40 2.04790 0.00000 0.00000 -0.00000 0.00000 2.04790 R41 2.64263 0.00000 -0.00000 0.00000 0.00000 2.64263 R42 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R43 2.64067 -0.00000 -0.00000 -0.00000 -0.00000 2.64066 R44 2.70951 0.00000 0.00000 0.00000 0.00000 2.70951 R45 2.61595 -0.00000 0.00000 -0.00000 -0.00000 2.61595 R46 2.04820 0.00000 -0.00000 0.00000 0.00000 2.04820 R47 2.04569 -0.00000 0.00000 -0.00000 0.00000 2.04569 A1 1.55341 0.00000 -0.00000 0.00000 0.00000 1.55341 A2 1.86989 -0.00000 -0.00001 0.00001 0.00000 1.86989 A3 1.79670 0.00000 -0.00001 0.00001 0.00000 1.79670 A4 1.79596 -0.00000 -0.00000 0.00000 0.00000 1.79596 A5 1.90759 -0.00000 0.00000 -0.00000 0.00000 1.90759 A6 2.09492 0.00000 0.00001 -0.00000 0.00001 2.09493 A7 2.28056 -0.00000 -0.00002 0.00001 -0.00001 2.28055 A8 1.95509 -0.00000 0.00000 -0.00000 -0.00000 1.95509 A9 1.99818 0.00000 0.00000 -0.00001 -0.00000 1.99818 A10 2.15914 0.00000 -0.00001 0.00001 -0.00000 2.15914 A11 2.12586 -0.00000 0.00001 -0.00000 0.00000 2.12587 A12 1.92631 -0.00000 0.00000 -0.00000 -0.00000 1.92631 A13 2.21176 -0.00000 -0.00001 -0.00000 -0.00001 2.21175 A14 2.14511 0.00000 0.00001 0.00001 0.00001 2.14512 A15 1.93155 0.00000 0.00000 -0.00000 0.00000 1.93155 A16 1.88907 -0.00000 -0.00001 0.00000 -0.00001 1.88906 A17 1.90170 0.00000 0.00000 0.00000 0.00000 1.90170 A18 1.96073 0.00000 -0.00001 0.00001 0.00000 1.96073 A19 1.87439 -0.00000 0.00001 -0.00001 0.00000 1.87439 A20 1.90566 0.00000 -0.00000 0.00000 -0.00000 1.90566 A21 1.97084 -0.00000 -0.00000 0.00000 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0.00001 0.00002 0.00001 0.00002 2.13454 A41 2.05493 0.00000 0.00001 -0.00000 0.00001 2.05493 A42 2.11604 0.00000 0.00001 0.00000 0.00001 2.11605 A43 2.10393 -0.00000 -0.00002 0.00000 -0.00002 2.10391 A44 2.18900 -0.00000 0.00000 -0.00001 -0.00000 2.18900 A45 2.02707 0.00000 -0.00001 -0.00000 -0.00001 2.02706 A46 2.14810 -0.00000 -0.00000 -0.00000 -0.00001 2.14809 A47 1.93093 0.00000 -0.00001 0.00001 0.00000 1.93093 A48 1.93976 0.00000 0.00001 0.00000 0.00001 1.93977 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19515 -0.00000 0.00000 -0.00001 -0.00001 2.19515 A51 2.09881 0.00000 -0.00000 0.00001 0.00000 2.09881 A52 1.93400 -0.00000 0.00000 -0.00001 -0.00000 1.93400 A53 2.10042 0.00000 -0.00001 0.00001 -0.00000 2.10041 A54 2.24875 0.00000 0.00001 0.00000 0.00001 2.24876 A55 1.99326 0.00000 -0.00000 0.00000 0.00000 1.99327 A56 2.07751 0.00000 -0.00000 -0.00000 -0.00000 2.07751 A57 2.21241 -0.00000 0.00000 -0.00000 -0.00000 2.21241 A58 2.12049 -0.00000 0.00000 -0.00000 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3.14190 0.00000 -0.00000 0.00001 0.00001 3.14191 D1 0.00966 -0.00000 -0.00001 0.00000 -0.00001 0.00965 D2 3.12621 -0.00000 -0.00001 -0.00000 -0.00001 3.12619 D3 -0.00836 0.00000 0.00001 0.00000 0.00001 -0.00835 D4 3.13912 0.00000 0.00001 0.00001 0.00002 3.13914 D5 -0.81241 -0.00000 -0.00009 0.00002 -0.00006 -0.81248 D6 1.73714 0.00000 -0.00008 0.00004 -0.00004 1.73710 D7 2.95836 -0.00000 -0.00008 0.00003 -0.00005 2.95830 D8 -0.00830 -0.00000 0.00000 -0.00000 0.00000 -0.00830 D9 3.13387 0.00000 0.00000 0.00000 0.00000 3.13388 D10 0.00791 -0.00000 -0.00000 -0.00000 -0.00001 0.00790 D11 -3.13074 0.00000 0.00001 -0.00000 0.00001 -3.13073 D12 0.00009 -0.00000 -0.00000 -0.00001 -0.00001 0.00008 D13 3.12682 -0.00000 0.00004 -0.00004 0.00000 3.12682 D14 0.00519 0.00000 0.00000 0.00001 0.00001 0.00520 D15 -3.13697 0.00000 0.00000 0.00000 0.00001 -3.13696 D16 -0.00532 0.00000 0.00001 0.00001 0.00001 -0.00531 D17 3.13346 0.00000 -0.00001 0.00001 -0.00000 3.13346 D18 -3.12995 0.00000 -0.00005 0.00005 -0.00000 -3.12995 D19 0.00883 0.00000 -0.00006 0.00004 -0.00002 0.00881 D20 -0.87271 0.00000 0.00008 0.00000 0.00008 -0.87263 D21 -3.02833 -0.00000 0.00009 -0.00001 0.00008 -3.02825 D22 1.18448 0.00000 0.00010 -0.00001 0.00009 1.18457 D23 2.25039 0.00000 0.00014 -0.00004 0.00010 2.25049 D24 0.09477 -0.00000 0.00015 -0.00005 0.00010 0.09487 D25 -1.97560 0.00000 0.00016 -0.00005 0.00010 -1.97550 D26 -0.00811 0.00000 0.00001 -0.00001 -0.00000 -0.00811 D27 -3.12618 0.00000 0.00000 -0.00000 0.00000 -3.12618 D28 0.00144 0.00000 0.00000 0.00001 0.00001 0.00145 D29 -3.14031 -0.00000 -0.00000 0.00000 -0.00000 -3.14031 D30 1.14774 0.00000 0.00002 0.00000 0.00002 1.14776 D31 -1.35547 -0.00000 0.00001 -0.00002 -0.00000 -1.35547 D32 -2.66386 0.00000 0.00001 -0.00000 0.00000 -2.66386 D33 -3.02173 0.00000 0.00001 0.00001 0.00002 -3.02171 D34 0.75825 -0.00000 0.00000 -0.00001 -0.00001 0.75824 D35 -0.55014 0.00000 -0.00000 0.00000 -0.00000 -0.55015 D36 -0.92608 0.00000 0.00001 0.00000 0.00002 -0.92606 D37 2.85390 -0.00000 0.00000 -0.00001 -0.00001 2.85389 D38 1.54551 -0.00000 -0.00000 -0.00000 -0.00000 1.54550 D39 -0.03976 -0.00000 -0.00001 -0.00002 -0.00003 -0.03979 D40 -2.56425 -0.00000 0.00000 0.00000 0.00001 -2.56424 D41 2.45152 0.00000 -0.00000 -0.00000 -0.00000 2.45151 D42 -0.07297 0.00000 0.00001 0.00002 0.00003 -0.07294 D43 0.09951 -0.00000 -0.00001 0.00000 -0.00001 0.09950 D44 2.67141 -0.00000 0.00001 -0.00002 -0.00002 2.67139 D45 -2.35967 0.00000 0.00000 0.00000 0.00001 -2.35966 D46 0.21223 -0.00000 0.00002 -0.00002 -0.00000 0.21223 D47 -2.85963 -0.00000 -0.00001 0.00005 0.00004 -2.85959 D48 0.29624 -0.00000 -0.00001 0.00006 0.00005 0.29629 D49 -0.26480 -0.00000 -0.00002 0.00002 0.00000 -0.26480 D50 2.89107 0.00000 -0.00002 0.00003 0.00001 2.89108 D51 2.31195 0.00000 -0.00002 0.00005 0.00004 2.31199 D52 -0.81536 0.00000 -0.00002 0.00006 0.00004 -0.81532 D53 0.04440 -0.00000 0.00001 -0.00004 -0.00003 0.04437 D54 3.04972 -0.00000 0.00000 -0.00005 -0.00005 3.04967 D55 -2.50715 -0.00000 0.00001 -0.00001 0.00000 -2.50715 D56 0.49816 -0.00000 0.00001 -0.00002 -0.00001 0.49815 D57 1.20734 0.00000 0.00001 -0.00004 -0.00003 1.20731 D58 -2.07053 -0.00000 0.00001 -0.00005 -0.00004 -2.07057 D59 -0.21054 0.00000 0.00000 -0.00001 -0.00001 -0.21055 D60 -2.56400 -0.00000 0.00000 -0.00002 -0.00002 -2.56402 D61 2.31455 0.00000 0.00000 0.00002 0.00002 2.31457 D62 -0.03891 -0.00000 0.00000 0.00001 0.00001 -0.03890 D63 3.13410 -0.00000 0.00000 0.00000 0.00000 3.13411 D64 -0.20307 -0.00000 0.00000 -0.00000 -0.00000 -0.20307 D65 -0.02191 -0.00000 0.00001 -0.00001 -0.00000 -0.02192 D66 2.92410 -0.00000 0.00000 -0.00001 -0.00001 2.92409 D67 -2.84460 -0.00000 0.00001 -0.00003 -0.00001 -2.84461 D68 0.47829 0.00000 0.00003 -0.00001 0.00002 0.47830 D69 0.48859 -0.00000 0.00002 -0.00002 -0.00001 0.48858 D70 -2.47171 0.00000 0.00004 -0.00001 0.00002 -2.47169 D71 -0.26096 0.00000 -0.00002 0.00003 0.00000 -0.26096 D72 2.68652 0.00000 -0.00004 0.00002 -0.00003 2.68649 D73 2.75814 -0.00000 0.00000 -0.00001 -0.00001 2.75813 D74 -0.24235 -0.00000 0.00001 -0.00001 0.00000 -0.24235 D75 -0.09851 0.00000 0.00007 0.00001 0.00008 -0.09843 D76 3.01659 -0.00000 0.00007 -0.00000 0.00007 3.01666 D77 1.23886 0.00000 0.00007 0.00002 0.00008 1.23894 D78 -1.92923 0.00000 0.00007 0.00001 0.00008 -1.92915 D79 -2.69427 0.00000 0.00006 0.00003 0.00009 -2.69418 D80 0.42083 0.00000 0.00006 0.00002 0.00009 0.42092 D81 0.00586 -0.00000 -0.00001 -0.00001 -0.00002 0.00584 D82 -3.13557 -0.00000 -0.00000 0.00000 0.00000 -3.13557 D83 3.14092 -0.00000 -0.00001 -0.00001 -0.00003 3.14089 D84 -0.00050 0.00000 -0.00001 -0.00000 -0.00001 -0.00051 D85 -3.13369 -0.00000 -0.00012 -0.00007 -0.00019 -3.13388 D86 0.00792 -0.00000 -0.00012 -0.00008 -0.00020 0.00772 D87 0.00773 -0.00000 -0.00013 -0.00009 -0.00021 0.00751 D88 -3.13385 -0.00000 -0.00012 -0.00009 -0.00022 -3.13407 D89 -3.14116 -0.00000 -0.00001 -0.00001 -0.00001 -3.14117 D90 0.00108 -0.00000 -0.00001 -0.00001 -0.00003 0.00105 D91 0.00042 0.00000 -0.00001 -0.00000 -0.00001 0.00041 D92 -3.14053 -0.00000 -0.00001 -0.00001 -0.00002 -3.14056 D93 3.14148 0.00000 0.00000 0.00001 0.00001 3.14149 D94 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D95 -0.00010 0.00000 0.00001 0.00000 0.00001 -0.00009 D96 3.14159 -0.00000 0.00001 -0.00000 0.00001 -3.14159 D97 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D98 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D99 3.14054 0.00000 0.00001 0.00001 0.00002 3.14056 D100 -0.00067 0.00000 0.00001 0.00000 0.00001 -0.00066 D101 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D102 -3.14116 0.00000 -0.00000 0.00000 0.00000 -3.14116 D103 3.14132 0.00000 0.00000 0.00000 0.00001 3.14133 D104 0.00006 0.00000 0.00000 0.00001 0.00001 0.00007 D105 0.00021 0.00000 -0.00000 0.00000 -0.00000 0.00021 D106 3.14155 0.00000 -0.00000 0.00000 -0.00000 3.14155 D107 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D108 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D109 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D110 3.14128 0.00000 -0.00000 0.00000 -0.00000 3.14128 D111 -3.14155 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D112 -0.00006 0.00000 -0.00000 0.00000 -0.00000 -0.00006 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000576 0.000006 NO RMS Displacement 0.000111 0.000004 NO Predicted change in Energy=-1.025915D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.719499 5.281758 7.311692 2 9 0 -1.128718 7.884254 3.769747 3 9 0 3.828448 9.717021 3.940761 4 8 0 3.137984 5.679881 4.877281 5 1 0 3.379416 5.429970 3.959369 6 7 0 5.331462 7.395639 0.972628 7 7 0 4.505964 5.995371 2.525152 8 7 0 5.001350 7.111071 3.113245 9 7 0 2.013779 7.548667 8.470649 10 7 0 -0.436209 9.368625 15.443626 11 6 0 4.724207 6.216535 1.243140 12 6 0 5.483664 7.931687 2.170299 13 6 0 4.931717 7.264453 4.557049 14 6 0 3.526706 6.991170 5.057134 15 6 0 2.378586 8.046062 4.916208 16 6 0 1.041256 7.522806 4.559463 17 6 0 0.086337 8.351923 4.104385 18 6 0 0.279192 9.783100 4.200953 19 6 0 1.554977 10.216856 4.184857 20 6 0 2.587743 9.397983 4.378495 21 6 0 3.032856 7.619413 6.288959 22 6 0 2.283326 6.931334 7.359934 23 6 0 1.078987 5.486064 8.889600 24 6 0 1.328019 6.745127 9.354857 25 6 0 0.941320 7.293266 10.668029 26 6 0 0.251943 6.519956 11.608741 27 6 0 -0.104510 7.048410 12.836446 28 6 0 0.226666 8.371395 13.145649 29 6 0 0.915285 9.153979 12.215039 30 6 0 1.266660 8.614936 10.989370 31 6 0 -0.140210 8.923352 14.417091 32 1 0 4.435381 5.502886 0.484910 33 1 0 5.925153 8.890732 2.397146 34 1 0 0.835670 6.468196 4.681262 35 1 0 -0.580221 10.402433 4.451427 36 1 0 3.638304 8.424929 6.690574 37 1 0 0.566049 4.672311 9.379565 38 1 0 -0.012002 5.492648 11.386516 39 1 0 -0.638347 6.441351 13.558231 40 1 0 1.171768 10.179347 12.455021 41 1 0 1.799942 9.214731 10.262916 42 1 0 5.272326 8.263526 4.809234 43 1 0 5.593275 6.530844 5.024347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.237433 0.000000 3 F 5.956711 5.287889 0.000000 4 O 2.845516 4.928553 4.201465 0.000000 5 H 3.743710 5.136413 4.310543 0.981482 0.000000 6 N 7.595953 7.056667 4.056806 4.795986 4.073691 7 N 5.584317 6.071782 4.039017 2.739236 1.909389 8 N 5.634172 6.213416 2.975140 2.938071 2.484491 9 N 2.562940 5.664484 5.339913 4.203391 5.167735 10 N 9.352962 11.788230 12.272920 11.748588 12.726356 11 C 6.835891 6.589519 4.509207 4.001384 3.131301 12 C 6.901086 6.803240 3.010265 4.230910 3.726556 13 C 4.673060 6.142708 2.759004 2.414725 2.476325 14 C 3.357249 4.912020 2.961014 1.379467 1.914190 15 C 3.716735 3.693471 2.417788 2.485360 2.959922 16 C 3.613457 2.337324 3.600807 2.809564 3.194850 17 C 4.730745 1.344267 3.986685 4.129131 4.404907 18 C 5.658026 2.402865 3.559394 5.046436 5.349719 19 C 5.844601 3.579884 2.340531 4.854843 5.127738 20 C 5.128431 4.058821 1.353789 3.791548 4.067866 21 C 2.869760 4.871885 3.247609 2.401181 3.215704 22 C 1.743941 5.043762 4.673136 2.908632 3.875480 23 C 1.715165 6.069446 7.067641 4.513949 5.440799 24 C 2.543468 6.206982 6.663088 4.945646 5.920233 25 C 3.989577 7.226383 7.711435 6.400086 7.377147 26 C 4.706536 8.075726 9.044917 7.372076 8.335588 27 C 6.080376 9.162568 10.085775 8.702583 9.672620 28 C 6.768269 9.485879 9.975646 9.169838 10.147884 29 C 6.299497 8.781406 8.790177 8.417389 9.385961 30 C 4.984020 7.641641 7.580254 7.033778 8.001791 31 C 8.197952 10.743500 11.230924 10.595972 11.573911 32 H 7.350501 6.886237 5.483631 4.583393 3.632113 33 H 7.407091 7.256316 2.731607 4.922291 4.571454 34 H 3.017939 2.587450 4.478831 2.441416 2.840719 35 H 6.300091 2.665851 4.490760 6.025686 6.375440 36 H 3.734585 5.616765 3.044196 3.327708 4.061561 37 H 2.444989 6.682730 8.103885 5.282103 6.153666 38 H 4.432466 8.061141 9.382625 7.233782 8.165056 39 H 6.776676 9.906404 11.098558 9.497336 10.454829 40 H 7.123217 9.273277 8.931087 9.029581 9.980299 41 H 4.917771 7.246272 6.658586 6.579558 7.520229 42 H 5.270278 6.495979 2.225237 3.351906 3.512039 43 H 4.668866 6.970719 3.800066 2.602733 2.692075 6 7 8 9 10 6 N 0.000000 7 N 2.247783 0.000000 8 N 2.184535 1.355008 0.000000 9 N 8.200656 6.631188 6.149704 0.000000 10 N 15.702499 14.236954 13.663890 7.611641 0.000000 11 C 1.353596 1.319128 2.091481 7.833127 15.434356 12 C 1.320957 2.197986 1.339845 7.202862 14.604482 13 C 3.609027 2.433195 1.453597 4.889929 12.319079 14 C 4.483740 2.891624 2.442878 3.775161 11.368210 15 C 4.969341 3.801081 3.317194 3.607567 10.977193 16 C 5.593517 4.298335 4.235967 4.030365 11.137995 17 C 6.183342 5.251706 5.165213 4.839887 11.396715 18 C 6.453487 5.917838 5.533681 5.121697 11.273033 19 C 5.704343 5.411458 4.761485 5.069294 11.464911 20 C 4.810125 4.323450 3.557572 4.527154 11.470931 21 C 5.796296 4.355893 3.770748 2.409003 9.944952 22 C 7.092558 5.402893 5.045228 1.299017 8.870306 23 C 9.187408 7.246362 7.168812 2.302974 7.766939 24 C 9.311954 7.570095 7.251552 1.377595 6.860637 25 C 10.643525 8.983187 8.578566 2.458429 5.386188 26 C 11.819273 10.044076 9.750884 3.742984 4.826470 27 C 13.054522 11.344079 10.982457 4.878277 3.505824 28 C 13.236068 11.694137 11.181912 5.072108 2.591248 29 C 12.205989 10.805725 10.183912 4.219499 3.506620 30 C 10.878622 9.433885 8.845500 2.835326 4.827857 31 C 14.595434 13.098787 12.549778 6.472217 1.157435 32 H 2.150196 2.100026 3.132845 8.591938 16.199984 33 H 2.148726 3.227011 2.129179 7.347614 14.522601 34 H 5.901378 4.282922 4.497205 4.112762 11.218674 35 H 7.489382 7.000143 6.616474 5.570184 11.041645 36 H 6.051539 4.899625 4.047395 2.564290 9.700934 37 H 10.040033 8.016009 8.055198 3.345964 7.735161 38 H 11.858459 9.959343 9.808160 4.102838 5.627014 39 H 13.962331 12.181611 11.889173 5.843236 3.487765 40 H 12.525870 11.279397 10.552194 4.848162 3.489214 41 H 10.103968 8.806805 8.111239 2.456362 5.644804 42 H 3.933990 3.308908 2.068324 4.953293 12.120185 43 H 4.151246 2.777580 2.083111 5.072056 12.368065 11 12 13 14 15 11 C 0.000000 12 C 2.092402 0.000000 13 C 3.481836 2.538981 0.000000 14 C 4.071930 3.612211 1.516187 0.000000 15 C 4.726577 4.146638 2.694139 1.565516 0.000000 16 C 5.125278 5.060660 3.899031 2.589938 1.479701 17 C 5.852900 5.748776 4.986502 3.820408 2.450920 18 C 6.420841 5.885390 5.302488 4.367410 2.817152 19 C 5.890695 4.971421 4.500843 3.879901 2.434246 20 C 4.951418 3.925877 3.174594 2.671133 1.469888 21 C 5.503546 4.802847 2.594452 1.468323 1.579413 22 C 6.624500 6.178607 3.870543 2.617721 2.687655 23 C 8.502327 8.398289 6.064421 4.790039 4.902081 24 C 8.809850 8.384223 6.022899 4.833756 4.743178 25 C 10.212644 9.656701 7.298505 6.185275 5.976276 26 C 11.293311 10.883385 8.495935 7.339596 7.186210 27 C 12.586233 12.073714 9.693228 8.585261 8.360098 28 C 12.905077 12.177343 9.855297 8.844172 8.512362 29 C 11.979942 11.102292 8.851375 7.920409 7.526066 30 C 10.615835 9.799284 7.525371 6.552546 6.200266 31 C 14.301831 13.512782 11.211459 10.236621 9.868169 32 H 1.080568 3.136640 4.464502 4.893455 5.507681 33 H 3.150450 1.079879 2.880431 4.054185 4.431397 34 H 5.196607 5.481842 4.174572 2.767030 2.219335 35 H 7.480094 6.933890 6.343464 5.373123 3.810911 36 H 5.977518 4.907294 2.751645 2.176292 2.208802 37 H 9.266947 9.315578 7.002494 5.729399 5.881246 38 H 11.218010 11.004086 8.615177 7.404668 7.355251 39 H 13.433874 13.014804 10.617174 9.482543 9.293091 40 H 12.410881 11.376288 9.220183 8.392791 7.927232 41 H 9.944690 8.983677 6.794742 5.918286 5.503444 42 H 4.148209 2.668101 1.085247 2.174290 2.903871 43 H 3.892505 3.181190 1.092799 2.117470 3.555532 16 17 18 19 20 16 C 0.000000 17 C 1.344024 0.000000 18 C 2.412094 1.447337 0.000000 19 C 2.768058 2.375154 1.347602 0.000000 20 C 2.437347 2.725144 2.347179 1.332162 0.000000 21 C 2.639500 3.740442 4.077251 3.654871 2.647888 22 C 3.120130 4.176533 4.704071 4.626690 3.881495 23 C 4.785377 5.665403 6.409961 6.688914 6.158695 24 C 4.866500 5.629478 6.073882 6.231638 5.778298 25 C 6.113693 6.703221 6.961376 7.138310 6.833650 26 C 7.163870 7.726505 8.094700 8.395178 8.124989 27 C 8.369365 8.830880 9.066283 9.361780 9.181811 28 C 8.666386 9.042374 9.055565 9.244778 9.137371 29 C 7.828437 8.192261 8.063868 8.125437 8.016737 30 C 6.525891 6.990376 6.958614 6.996475 6.786906 31 C 10.026475 10.331009 10.260825 10.452053 10.413472 32 H 5.674693 6.334966 7.028735 6.648898 5.809092 33 H 5.513555 6.107107 5.993907 4.904381 3.914250 34 H 1.081343 2.107775 3.395431 3.849191 3.427109 35 H 3.306525 2.183879 1.088531 2.159761 3.324189 36 H 3.478522 4.394334 4.396189 3.718853 2.719599 37 H 5.620011 6.449589 7.281516 7.661916 7.171466 38 H 7.199968 7.823973 8.374072 8.754282 8.433426 39 H 9.217832 9.672158 9.978367 10.340466 10.169408 40 H 8.331510 8.616887 8.311639 8.279122 8.236855 41 H 5.997298 6.450455 6.275597 6.164986 5.939749 42 H 4.302675 5.234416 5.254570 4.245472 2.946102 43 H 4.681985 5.872735 6.284475 5.531661 4.203669 21 22 23 24 25 21 C 0.000000 22 C 1.477239 0.000000 23 C 3.890002 2.424689 0.000000 24 C 3.615326 2.219686 1.365182 0.000000 25 C 4.863861 3.588240 2.539240 1.474589 0.000000 26 C 6.102652 4.727379 3.024344 2.507714 1.399353 27 C 7.282767 5.975588 4.406720 3.776980 2.419865 28 C 7.446769 6.306991 5.212057 4.269406 2.794941 29 C 6.477455 5.512144 4.953680 3.762121 2.419953 30 C 5.119021 4.128067 3.772810 2.484267 1.398541 31 C 8.822422 7.723026 6.622276 5.703207 4.228753 32 H 6.335120 7.344233 9.050109 9.480233 10.913745 33 H 5.012768 6.459985 8.788006 8.610866 9.787645 34 H 2.955946 3.079852 4.328268 4.707610 6.044277 35 H 4.916914 5.357970 6.827960 6.407878 7.115345 36 H 1.084766 2.124813 4.474678 3.906092 4.937056 37 H 4.931774 3.482978 1.079521 2.208569 2.944550 38 H 6.307089 4.853011 2.724865 2.737151 2.160387 39 H 8.228479 6.869872 5.065365 4.650507 3.402113 40 H 6.930889 6.143701 5.894721 4.629178 3.402339 41 H 4.456169 3.724898 4.038407 2.673243 2.143216 42 H 2.760380 4.149087 6.476710 6.206915 7.350135 43 H 3.056137 4.070764 6.034115 6.082076 7.353442 26 27 28 29 30 26 C 0.000000 27 C 1.383323 0.000000 28 C 2.406357 1.398418 0.000000 29 C 2.783110 2.420651 1.397380 0.000000 30 C 2.408778 2.783127 2.406333 1.384303 0.000000 31 C 3.717113 2.452574 1.433812 2.452813 3.718020 32 H 11.927916 13.249894 13.646829 12.779572 11.404794 33 H 11.075169 12.195490 12.176732 11.025384 9.777727 34 H 6.952222 8.229679 8.697063 7.998598 6.677311 35 H 8.184941 9.043468 8.964690 8.004301 7.025013 36 H 6.267753 7.326336 7.301379 6.202101 4.913293 37 H 2.912332 4.248002 5.289782 5.314813 4.315857 38 H 1.083703 2.128674 3.382115 3.866738 3.397261 39 H 2.144599 1.083732 2.154887 3.402394 3.866855 40 H 3.866964 3.402518 2.153804 1.083860 2.145814 41 H 3.386645 3.865610 3.390659 2.144083 1.082534 42 H 8.630039 9.737710 9.745057 8.638440 7.373122 43 H 8.478454 9.683053 9.906749 8.970534 7.657972 31 32 33 34 35 31 C 0.000000 32 H 15.057931 0.000000 33 H 13.463609 4.165761 0.000000 34 H 10.087939 5.612406 6.081834 0.000000 35 H 10.084431 8.055748 6.987503 4.187576 0.000000 36 H 8.615373 6.905355 4.886735 3.964958 5.169163 37 H 6.629239 9.735321 9.760597 5.037059 7.644265 38 H 4.579362 11.773883 11.296263 6.828666 8.516121 39 H 2.673220 14.054719 13.177588 8.998557 9.931134 40 H 2.673673 13.259110 11.198931 8.620727 8.196142 41 H 4.594156 10.785765 8.887782 6.295088 6.391338 42 H 11.047254 5.198211 2.576381 4.787850 6.241414 43 H 11.261464 4.796238 3.547027 4.770370 7.309548 36 37 38 39 40 36 H 0.000000 37 H 5.545409 0.000000 38 H 6.631355 2.243869 0.000000 39 H 8.330008 4.694818 2.451264 0.000000 40 H 6.510808 6.336621 4.950572 4.297231 0.000000 41 H 4.094507 4.789195 4.289467 4.949342 2.475967 42 H 2.497102 7.478890 8.880458 10.714538 8.884987 43 H 3.191517 6.906162 8.542492 10.567322 9.384893 41 42 43 41 H 0.000000 42 H 6.534897 0.000000 43 H 7.002516 1.775238 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3198121 0.0637397 0.0616084 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.1207554788 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-980.chk" B after Tr= 0.000236 -0.000150 0.000100 Rot= 1.000000 0.000003 -0.000001 -0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3007. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2563 833. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 78. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3107 2924. Error on total polarization charges = 0.00951 SCF Done: E(RCAM-B3LYP) = -1754.11767142 A.U. after 5 cycles NFock= 5 Conv=0.42D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000354 0.000002121 -0.000000867 2 9 0.000001839 0.000003509 -0.000000455 3 9 0.000001712 -0.000000020 0.000000012 4 8 -0.000001170 0.000002347 0.000004132 5 1 0.000000585 0.000000447 -0.000002990 6 7 -0.000000443 -0.000002002 0.000005132 7 7 -0.000001270 -0.000002289 0.000000731 8 7 0.000000234 -0.000002083 0.000001447 9 7 -0.000000392 0.000000049 -0.000001732 10 7 -0.000001966 0.000001976 0.000004205 11 6 0.000002545 0.000003958 -0.000003062 12 6 0.000001430 0.000001337 -0.000004393 13 6 0.000002285 -0.000000661 0.000001100 14 6 -0.000000651 -0.000005794 -0.000000983 15 6 0.000000558 0.000003030 0.000005125 16 6 0.000000833 -0.000001747 -0.000000700 17 6 -0.000000401 0.000000513 -0.000000204 18 6 0.000001613 0.000004252 -0.000000370 19 6 0.000000466 -0.000004286 0.000002241 20 6 0.000001305 0.000002362 -0.000001596 21 6 -0.000000296 0.000001760 -0.000004202 22 6 -0.000001467 0.000000098 0.000000594 23 6 -0.000002811 -0.000001955 0.000001479 24 6 -0.000000472 -0.000000985 -0.000000802 25 6 -0.000001119 -0.000001741 -0.000000372 26 6 -0.000002594 -0.000000421 0.000002319 27 6 -0.000000823 -0.000002621 -0.000003137 28 6 -0.000000033 0.000001815 -0.000000575 29 6 0.000000090 -0.000002338 -0.000001962 30 6 0.000000704 0.000004179 0.000001802 31 6 0.000000921 -0.000003122 -0.000004014 32 1 -0.000000086 -0.000000126 0.000000844 33 1 0.000001651 -0.000001260 0.000000327 34 1 -0.000000141 0.000001627 0.000000294 35 1 0.000001035 0.000001325 -0.000000385 36 1 0.000001066 -0.000001901 0.000000813 37 1 -0.000001665 0.000000728 -0.000000366 38 1 -0.000001547 0.000000426 -0.000000808 39 1 -0.000001706 -0.000000130 -0.000000467 40 1 0.000000465 0.000000101 0.000000317 41 1 -0.000000116 -0.000000806 0.000000686 42 1 0.000000681 -0.000001256 0.000000214 43 1 -0.000001199 -0.000000416 0.000000628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005794 RMS 0.000001944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005074 RMS 0.000000957 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= -1.47D-09 DEPred=-1.03D-09 R= 1.43D+00 Trust test= 1.43D+00 RLast= 5.48D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00071 0.00222 0.00311 0.00931 0.01055 Eigenvalues --- 0.01284 0.01459 0.01526 0.01667 0.01804 Eigenvalues --- 0.01859 0.01888 0.01969 0.02084 0.02097 Eigenvalues --- 0.02119 0.02170 0.02175 0.02206 0.02209 Eigenvalues --- 0.02228 0.02235 0.02239 0.02296 0.02402 Eigenvalues --- 0.02423 0.02452 0.02535 0.02546 0.02607 Eigenvalues --- 0.02981 0.03590 0.04793 0.04980 0.05284 Eigenvalues --- 0.05599 0.05836 0.06123 0.06609 0.07340 Eigenvalues --- 0.08602 0.08711 0.09307 0.10070 0.12456 Eigenvalues --- 0.13125 0.15549 0.15837 0.15901 0.15988 Eigenvalues --- 0.16000 0.16001 0.16010 0.16107 0.16151 Eigenvalues --- 0.16645 0.17608 0.18145 0.20438 0.21182 Eigenvalues --- 0.22033 0.22440 0.22811 0.22931 0.23684 Eigenvalues --- 0.23960 0.24147 0.24399 0.24670 0.25002 Eigenvalues --- 0.25080 0.25839 0.26011 0.26300 0.27963 Eigenvalues --- 0.29541 0.30212 0.31222 0.31887 0.32927 Eigenvalues --- 0.33280 0.33403 0.34533 0.34996 0.35110 Eigenvalues --- 0.35301 0.35360 0.35380 0.35435 0.35476 Eigenvalues --- 0.35509 0.35638 0.35779 0.35852 0.35960 Eigenvalues --- 0.35973 0.36373 0.36530 0.40418 0.42207 Eigenvalues --- 0.42755 0.43593 0.45336 0.46057 0.46761 Eigenvalues --- 0.46931 0.47801 0.48272 0.49827 0.49920 Eigenvalues --- 0.50456 0.51575 0.52088 0.53171 0.53767 Eigenvalues --- 0.55538 0.56364 0.56766 0.58736 0.60935 Eigenvalues --- 0.64977 0.66729 1.55928 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-5.18050172D-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= 7.06125970D-04 Quartic linear search produced a step of 0.35869. Iteration 1 RMS(Cart)= 0.00005563 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29557 -0.00000 -0.00000 -0.00000 -0.00000 3.29557 R2 3.24119 0.00000 0.00000 0.00000 0.00000 3.24120 R3 2.54030 -0.00000 0.00000 -0.00000 0.00000 2.54030 R4 2.55829 0.00000 -0.00000 -0.00000 -0.00000 2.55829 R5 1.85473 0.00000 0.00000 0.00000 0.00001 1.85474 R6 2.60682 -0.00000 0.00000 -0.00001 -0.00000 2.60681 R7 2.55793 -0.00000 -0.00000 -0.00000 -0.00001 2.55792 R8 2.49625 -0.00000 0.00000 -0.00000 -0.00000 2.49624 R9 2.56059 0.00000 -0.00000 0.00000 0.00000 2.56059 R10 2.49279 0.00000 0.00000 0.00000 0.00000 2.49279 R11 2.53194 0.00000 -0.00000 0.00000 0.00000 2.53194 R12 2.74690 0.00000 0.00000 0.00000 0.00000 2.74690 R13 2.45479 -0.00000 -0.00000 -0.00000 -0.00000 2.45478 R14 2.60328 0.00000 -0.00000 0.00000 0.00000 2.60328 R15 2.18724 0.00001 -0.00000 0.00000 -0.00000 2.18723 R16 2.04198 -0.00000 0.00000 -0.00000 -0.00000 2.04198 R17 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R18 2.86518 0.00000 -0.00000 0.00000 0.00000 2.86518 R19 2.05082 -0.00000 0.00000 -0.00000 0.00000 2.05082 R20 2.06509 -0.00000 0.00000 -0.00000 -0.00000 2.06509 R21 2.95840 0.00000 0.00000 0.00000 0.00001 2.95840 R22 2.77473 -0.00000 0.00000 0.00000 0.00000 2.77473 R23 2.79623 0.00000 0.00000 0.00001 0.00001 2.79624 R24 2.77769 0.00000 0.00000 0.00000 0.00001 2.77770 R25 2.98466 -0.00000 -0.00001 -0.00001 -0.00002 2.98464 R26 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73507 -0.00000 -0.00000 0.00000 0.00000 2.73507 R29 2.54660 -0.00000 -0.00000 -0.00001 -0.00001 2.54659 R30 2.05703 0.00000 0.00000 -0.00000 -0.00000 2.05703 R31 2.51742 -0.00000 -0.00000 -0.00001 -0.00001 2.51741 R32 2.79158 0.00000 0.00000 0.00000 0.00000 2.79158 R33 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R34 2.57982 -0.00000 0.00000 -0.00000 0.00000 2.57982 R35 2.04000 -0.00000 0.00000 -0.00000 -0.00000 2.04000 R36 2.78657 0.00000 -0.00000 0.00000 0.00000 2.78657 R37 2.64439 0.00000 -0.00000 0.00000 0.00000 2.64440 R38 2.64286 0.00000 -0.00000 0.00000 0.00000 2.64286 R39 2.61410 -0.00000 -0.00000 -0.00000 -0.00000 2.61410 R40 2.04790 -0.00000 0.00000 -0.00000 0.00000 2.04790 R41 2.64263 0.00000 0.00000 0.00000 0.00000 2.64263 R42 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R43 2.64066 0.00000 -0.00000 -0.00000 -0.00000 2.64066 R44 2.70951 0.00000 0.00000 0.00000 0.00000 2.70951 R45 2.61595 -0.00000 -0.00000 -0.00000 -0.00000 2.61595 R46 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R47 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 A1 1.55341 0.00000 0.00000 0.00000 0.00000 1.55341 A2 1.86989 -0.00000 0.00000 -0.00001 -0.00001 1.86988 A3 1.79670 0.00000 0.00000 0.00000 0.00000 1.79670 A4 1.79596 -0.00000 0.00000 -0.00000 -0.00000 1.79596 A5 1.90759 -0.00000 0.00000 0.00000 0.00000 1.90759 A6 2.09493 0.00000 0.00000 0.00000 0.00001 2.09493 A7 2.28055 -0.00000 -0.00000 -0.00000 -0.00001 2.28054 A8 1.95509 0.00000 -0.00000 0.00000 0.00000 1.95509 A9 1.99818 0.00000 -0.00000 0.00000 0.00000 1.99818 A10 2.15914 0.00000 -0.00000 0.00000 0.00000 2.15914 A11 2.12587 -0.00000 0.00000 -0.00001 -0.00000 2.12586 A12 1.92631 -0.00000 -0.00000 -0.00000 -0.00000 1.92631 A13 2.21175 -0.00000 -0.00000 -0.00000 -0.00001 2.21175 A14 2.14512 0.00000 0.00000 0.00000 0.00001 2.14513 A15 1.93155 0.00000 0.00000 0.00000 0.00001 1.93156 A16 1.88906 -0.00000 -0.00000 -0.00000 -0.00001 1.88905 A17 1.90170 0.00000 0.00000 0.00000 0.00000 1.90171 A18 1.96073 0.00000 0.00000 0.00000 0.00000 1.96073 A19 1.87439 -0.00000 0.00000 -0.00000 -0.00000 1.87438 A20 1.90566 0.00000 -0.00000 -0.00000 -0.00000 1.90566 A21 1.97084 -0.00000 -0.00000 0.00000 0.00000 1.97084 A22 2.00659 -0.00000 0.00000 0.00000 0.00000 2.00659 A23 2.00570 -0.00000 -0.00000 0.00000 -0.00000 2.00570 A24 2.12758 0.00000 0.00000 0.00000 0.00001 2.12759 A25 2.10745 0.00000 0.00000 -0.00000 -0.00000 2.10744 A26 2.03336 -0.00000 -0.00000 -0.00000 -0.00001 2.03335 A27 2.15116 0.00000 -0.00000 -0.00000 -0.00001 2.15115 A28 1.94513 -0.00000 0.00000 -0.00000 -0.00000 1.94512 A29 2.08107 -0.00000 0.00000 -0.00000 -0.00000 2.08106 A30 2.10303 0.00000 0.00000 0.00001 0.00002 2.10305 A31 2.10089 -0.00000 0.00000 0.00000 0.00000 2.10089 A32 2.08237 0.00000 0.00000 -0.00000 -0.00000 2.08237 A33 2.09983 0.00000 -0.00000 0.00000 -0.00000 2.09983 A34 2.10816 0.00000 -0.00000 0.00000 0.00000 2.10816 A35 2.07266 -0.00000 0.00000 -0.00000 -0.00000 2.07266 A36 2.08603 0.00000 0.00000 0.00000 0.00000 2.08603 A37 2.03044 -0.00000 -0.00000 -0.00001 -0.00002 2.03042 A38 2.06322 0.00000 0.00000 0.00000 0.00001 2.06323 A39 2.17372 0.00000 -0.00000 0.00001 0.00001 2.17373 A40 2.13454 0.00000 0.00001 0.00002 0.00003 2.13456 A41 2.05493 0.00000 0.00000 0.00001 0.00001 2.05494 A42 2.11605 0.00000 0.00000 0.00000 0.00001 2.11606 A43 2.10391 -0.00000 -0.00001 -0.00001 -0.00002 2.10390 A44 2.18900 -0.00000 -0.00000 -0.00000 -0.00000 2.18899 A45 2.02706 0.00000 -0.00000 -0.00000 -0.00001 2.02706 A46 2.14809 -0.00000 -0.00000 -0.00000 -0.00001 2.14809 A47 1.93093 0.00000 0.00000 0.00001 0.00001 1.93095 A48 1.93977 0.00000 0.00000 -0.00000 0.00000 1.93977 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19515 -0.00000 -0.00000 -0.00000 -0.00000 2.19514 A51 2.09881 0.00000 0.00000 0.00000 0.00000 2.09881 A52 1.93400 -0.00000 -0.00000 -0.00000 -0.00000 1.93399 A53 2.10041 0.00000 -0.00000 0.00000 0.00000 2.10041 A54 2.24876 0.00000 0.00000 -0.00000 0.00000 2.24876 A55 1.99327 0.00000 0.00000 0.00000 0.00000 1.99327 A56 2.07751 0.00000 -0.00000 0.00000 0.00000 2.07751 A57 2.21241 -0.00000 -0.00000 -0.00000 -0.00000 2.21241 A58 2.12049 -0.00000 -0.00000 -0.00000 -0.00000 2.12049 A59 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A60 2.07417 0.00000 0.00000 0.00000 0.00000 2.07417 A61 2.10884 -0.00000 -0.00000 -0.00000 -0.00000 2.10884 A62 2.10133 0.00000 -0.00000 -0.00000 -0.00000 2.10133 A63 2.07301 0.00000 0.00000 0.00000 0.00000 2.07302 A64 2.09050 -0.00000 0.00000 -0.00000 0.00000 2.09050 A65 2.09906 0.00000 -0.00000 0.00000 0.00000 2.09906 A66 2.09363 0.00000 -0.00000 -0.00000 -0.00000 2.09363 A67 2.09356 0.00000 -0.00000 0.00000 -0.00000 2.09356 A68 2.09401 -0.00000 0.00000 -0.00000 0.00000 2.09401 A69 2.09561 -0.00000 -0.00000 0.00000 0.00000 2.09561 A70 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A71 2.09321 0.00000 -0.00000 -0.00000 -0.00000 2.09321 A72 2.09943 -0.00000 -0.00000 -0.00000 -0.00000 2.09943 A73 2.10876 -0.00000 -0.00000 -0.00000 -0.00000 2.10875 A74 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A75 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A76 3.14139 0.00000 -0.00001 0.00000 -0.00000 3.14139 A77 3.14191 -0.00000 0.00000 -0.00001 -0.00000 3.14191 D1 0.00965 -0.00000 -0.00000 -0.00000 -0.00001 0.00964 D2 3.12619 -0.00000 -0.00000 -0.00001 -0.00001 3.12618 D3 -0.00835 -0.00000 0.00001 -0.00000 0.00000 -0.00835 D4 3.13914 0.00000 0.00001 -0.00001 -0.00000 3.13914 D5 -0.81248 -0.00000 -0.00002 -0.00000 -0.00002 -0.81250 D6 1.73710 0.00000 -0.00001 0.00001 -0.00000 1.73710 D7 2.95830 -0.00000 -0.00002 0.00000 -0.00002 2.95829 D8 -0.00830 -0.00000 0.00000 -0.00000 -0.00000 -0.00830 D9 3.13388 0.00000 0.00000 0.00000 0.00000 3.13388 D10 0.00790 0.00000 -0.00000 0.00000 0.00000 0.00790 D11 -3.13073 -0.00000 0.00000 -0.00001 -0.00001 -3.13074 D12 0.00008 0.00000 -0.00000 0.00000 -0.00000 0.00008 D13 3.12682 -0.00000 0.00000 -0.00000 -0.00000 3.12682 D14 0.00520 0.00000 0.00000 -0.00000 0.00000 0.00520 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00531 -0.00000 0.00001 -0.00000 0.00000 -0.00531 D17 3.13346 0.00000 -0.00000 0.00001 0.00001 3.13346 D18 -3.12995 0.00000 -0.00000 0.00000 0.00000 -3.12995 D19 0.00881 0.00000 -0.00001 0.00002 0.00001 0.00882 D20 -0.87263 0.00000 0.00003 0.00001 0.00004 -0.87259 D21 -3.02825 0.00000 0.00003 0.00001 0.00004 -3.02821 D22 1.18457 0.00000 0.00003 0.00001 0.00004 1.18461 D23 2.25049 0.00000 0.00004 -0.00000 0.00004 2.25052 D24 0.09487 -0.00000 0.00004 -0.00000 0.00003 0.09490 D25 -1.97550 -0.00000 0.00004 -0.00000 0.00004 -1.97546 D26 -0.00811 0.00000 -0.00000 0.00001 0.00001 -0.00810 D27 -3.12618 0.00000 0.00000 0.00001 0.00001 -3.12617 D28 0.00145 -0.00000 0.00000 -0.00001 -0.00000 0.00145 D29 -3.14031 -0.00000 -0.00000 -0.00000 -0.00000 -3.14032 D30 1.14776 0.00000 0.00001 -0.00001 0.00000 1.14776 D31 -1.35547 0.00000 -0.00000 -0.00002 -0.00002 -1.35549 D32 -2.66386 0.00000 0.00000 -0.00001 -0.00000 -2.66386 D33 -3.02171 0.00000 0.00001 -0.00001 -0.00000 -3.02172 D34 0.75824 -0.00000 -0.00000 -0.00002 -0.00002 0.75822 D35 -0.55015 0.00000 -0.00000 -0.00001 -0.00001 -0.55015 D36 -0.92606 -0.00000 0.00001 -0.00001 -0.00001 -0.92607 D37 2.85389 -0.00000 -0.00000 -0.00002 -0.00002 2.85387 D38 1.54550 -0.00000 -0.00000 -0.00001 -0.00001 1.54549 D39 -0.03979 -0.00000 -0.00001 0.00000 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3.01666 -0.00000 0.00003 0.00001 0.00004 3.01670 D77 1.23894 0.00000 0.00003 0.00002 0.00005 1.23899 D78 -1.92915 0.00000 0.00003 0.00001 0.00004 -1.92911 D79 -2.69418 0.00000 0.00003 0.00003 0.00006 -2.69412 D80 0.42092 0.00000 0.00003 0.00002 0.00006 0.42097 D81 0.00584 0.00000 -0.00001 0.00001 0.00000 0.00584 D82 -3.13557 0.00000 0.00000 -0.00000 -0.00000 -3.13557 D83 3.14089 0.00000 -0.00001 0.00002 0.00001 3.14090 D84 -0.00051 0.00000 -0.00000 0.00001 0.00000 -0.00051 D85 -3.13388 -0.00000 -0.00007 0.00011 0.00004 -3.13384 D86 0.00772 -0.00000 -0.00007 0.00011 0.00004 0.00776 D87 0.00751 -0.00000 -0.00008 0.00012 0.00004 0.00756 D88 -3.13407 -0.00000 -0.00008 0.00012 0.00004 -3.13403 D89 -3.14117 -0.00000 -0.00000 0.00001 0.00000 -3.14117 D90 0.00105 -0.00000 -0.00001 0.00001 0.00000 0.00105 D91 0.00041 -0.00000 -0.00000 0.00001 0.00000 0.00041 D92 -3.14056 -0.00000 -0.00001 0.00001 0.00000 -3.14055 D93 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D94 -0.00001 0.00000 0.00000 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-0.00000 0.00000 0.00000 -0.00006 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000287 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-4.404278D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.719552 5.281748 7.311709 2 9 0 -1.128730 7.884307 3.769814 3 9 0 3.828453 9.717001 3.940697 4 8 0 3.137962 5.679883 4.877273 5 1 0 3.379372 5.429987 3.959349 6 7 0 5.331488 7.395620 0.972617 7 7 0 4.505909 5.995377 2.525121 8 7 0 5.001350 7.111045 3.113228 9 7 0 2.013779 7.548672 8.470645 10 7 0 -0.436281 9.368626 15.443598 11 6 0 4.724170 6.216547 1.243112 12 6 0 5.483713 7.931648 2.170292 13 6 0 4.931719 7.264425 4.557034 14 6 0 3.526706 6.991163 5.057125 15 6 0 2.378596 8.046076 4.916232 16 6 0 1.041252 7.522834 4.559505 17 6 0 0.086335 8.351961 4.104438 18 6 0 0.279204 9.783137 4.200998 19 6 0 1.554996 10.216860 4.184879 20 6 0 2.587765 9.397990 4.378493 21 6 0 3.032877 7.619412 6.288960 22 6 0 2.283346 6.931334 7.359938 23 6 0 1.079033 5.486050 8.889616 24 6 0 1.328036 6.745123 9.354860 25 6 0 0.941321 7.293266 10.668025 26 6 0 0.252002 6.519930 11.608760 27 6 0 -0.104469 7.048385 12.836457 28 6 0 0.226630 8.371397 13.145633 29 6 0 0.915192 9.154005 12.215001 30 6 0 1.266586 8.614963 10.989338 31 6 0 -0.140264 8.923354 14.417069 32 1 0 4.435311 5.502921 0.484874 33 1 0 5.925258 8.890665 2.397145 34 1 0 0.835654 6.468228 4.681316 35 1 0 -0.580192 10.402485 4.451491 36 1 0 3.638353 8.424905 6.690575 37 1 0 0.566107 4.672292 9.379587 38 1 0 -0.011880 5.492601 11.386556 39 1 0 -0.638261 6.441307 13.558260 40 1 0 1.171616 10.179392 12.454962 41 1 0 1.799824 9.214777 10.262868 42 1 0 5.272345 8.263493 4.809217 43 1 0 5.593264 6.530807 5.024334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.237465 0.000000 3 F 5.956731 5.287875 0.000000 4 O 2.845500 4.928550 4.201461 0.000000 5 H 3.743701 5.136398 4.310511 0.981485 0.000000 6 N 7.595961 7.056737 4.056775 4.796004 4.073701 7 N 5.584306 6.071776 4.038972 2.739240 1.909388 8 N 5.634161 6.213447 2.975131 2.938078 2.484490 9 N 2.562937 5.664435 5.339954 4.203389 5.167733 10 N 9.352958 11.788127 12.272980 11.748585 12.726353 11 C 6.835894 6.589544 4.509152 4.001399 3.131310 12 C 6.901090 6.803316 3.010267 4.230927 3.726564 13 C 4.673035 6.142720 2.759021 2.414724 2.476322 14 C 3.357239 4.912021 2.961022 1.379465 1.914182 15 C 3.716740 3.693477 2.417797 2.485362 2.959916 16 C 3.613473 2.337326 3.600803 2.809562 3.194840 17 C 4.730771 1.344268 3.986676 4.129128 4.404892 18 C 5.658058 2.402864 3.559395 5.046438 5.349705 19 C 5.844610 3.579870 2.340532 4.854827 5.127705 20 C 5.128449 4.058825 1.353787 3.791546 4.067846 21 C 2.869758 4.871881 3.247639 2.401182 3.215700 22 C 1.743939 5.043749 4.673168 2.908629 3.875477 23 C 1.715167 6.069450 7.067677 4.513940 5.440794 24 C 2.543466 6.206946 6.663129 4.945639 5.920228 25 C 3.989575 7.226324 7.711482 6.400081 7.377143 26 C 4.706532 8.075705 9.044968 7.372065 8.335580 27 C 6.080370 9.162526 10.085828 8.702572 9.672611 28 C 6.768265 9.485791 9.975701 9.169834 10.147881 29 C 6.299495 8.781282 8.790230 8.417391 9.385962 30 C 4.984020 7.641526 7.580303 7.033781 8.001793 31 C 8.197949 10.743404 11.230982 10.595970 11.573909 32 H 7.350506 6.886246 5.483563 4.583405 3.632121 33 H 7.407104 7.256426 2.731662 4.922315 4.571467 34 H 3.017943 2.587453 4.478827 2.441416 2.840719 35 H 6.300128 2.665858 4.490762 6.025689 6.375428 36 H 3.734574 5.616776 3.044253 3.327702 4.061552 37 H 2.444993 6.682743 8.103919 5.282092 6.153661 38 H 4.432459 8.061164 9.382671 7.233764 8.165042 39 H 6.776670 9.906385 11.098613 9.497323 10.454819 40 H 7.123216 9.273122 8.931142 9.029588 9.980305 41 H 4.917774 7.246125 6.658634 6.579568 7.520236 42 H 5.270257 6.495991 2.225272 3.351905 3.512034 43 H 4.668820 6.970723 3.800087 2.602731 2.692085 6 7 8 9 10 6 N 0.000000 7 N 2.247783 0.000000 8 N 2.184534 1.355008 0.000000 9 N 8.200673 6.631191 6.149717 0.000000 10 N 15.702523 14.236963 13.663914 7.611643 0.000000 11 C 1.353593 1.319129 2.091480 7.833135 15.434367 12 C 1.320956 2.197988 1.339847 7.202885 14.604516 13 C 3.609027 2.433201 1.453599 4.889940 12.319106 14 C 4.483752 2.891622 2.442885 3.775166 11.368220 15 C 4.969383 3.801084 3.317220 3.607541 10.977163 16 C 5.593574 4.298336 4.235997 4.030322 11.137933 17 C 6.183406 5.251701 5.165244 4.839843 11.396636 18 C 6.453546 5.917831 5.533713 5.121667 11.272968 19 C 5.704377 5.411433 4.761500 5.069269 11.464878 20 C 4.810145 4.323429 3.557585 4.527156 11.470931 21 C 5.796309 4.355892 3.770756 2.409007 9.944959 22 C 7.092573 5.402893 5.045234 1.299016 8.870306 23 C 9.187422 7.246358 7.168811 2.302976 7.766933 24 C 9.311969 7.570094 7.251559 1.377596 6.860635 25 C 10.643542 8.983190 8.578579 2.458430 5.386187 26 C 11.819287 10.044071 9.750887 3.742985 4.826468 27 C 13.054536 11.344076 10.982464 4.878276 3.505825 28 C 13.236088 11.694142 11.181931 5.072109 2.591248 29 C 12.206014 10.805737 10.183941 4.219501 3.506620 30 C 10.878646 9.433898 8.845527 2.835329 4.827856 31 C 14.595456 13.098795 12.549801 6.472219 1.157435 32 H 2.150194 2.100025 3.132843 8.591941 16.199985 33 H 2.148721 3.227015 2.129185 7.347654 14.522657 34 H 5.901443 4.282936 4.497237 4.112707 11.218594 35 H 7.489443 7.000137 6.616505 5.570147 11.041558 36 H 6.051544 4.899620 4.047395 2.564307 9.700962 37 H 10.040045 8.016002 8.055194 3.345967 7.735152 38 H 11.858465 9.959329 9.808150 4.102836 5.627014 39 H 13.962343 12.181605 11.889174 5.843236 3.487764 40 H 12.525900 11.279417 10.552233 4.848166 3.489215 41 H 10.103996 8.806825 8.111277 2.456368 5.644803 42 H 3.933980 3.308908 2.068322 4.953310 12.120223 43 H 4.151246 2.777606 2.083115 5.072063 12.368092 11 12 13 14 15 11 C 0.000000 12 C 2.092400 0.000000 13 C 3.481839 2.538981 0.000000 14 C 4.071934 3.612228 1.516188 0.000000 15 C 4.726596 4.146689 2.694149 1.565519 0.000000 16 C 5.125304 5.060724 3.899041 2.589939 1.479705 17 C 5.852922 5.748850 4.986514 3.820410 2.450925 18 C 6.420855 5.885465 5.302506 4.367418 2.817159 19 C 5.890684 4.971476 4.500847 3.879893 2.434233 20 C 4.951406 3.925918 3.174602 2.671135 1.469893 21 C 5.503552 4.802865 2.594452 1.468325 1.579401 22 C 6.624508 6.178624 3.870542 2.617722 2.687642 23 C 8.502334 8.398302 6.064411 4.790038 4.902080 24 C 8.809857 8.384242 6.022901 4.833757 4.743161 25 C 10.212652 9.656724 7.298515 6.185279 5.976254 26 C 11.293316 10.883401 8.495932 7.339595 7.186199 27 C 12.586237 12.073732 9.693230 8.585261 8.360082 28 C 12.905086 12.177373 9.855317 8.844179 8.512334 29 C 11.979955 11.102329 8.851409 7.920421 7.526027 30 C 10.615848 9.799319 7.525403 6.552558 6.200227 31 C 14.301842 13.512815 11.211483 10.236630 9.868140 32 H 1.080568 3.136637 4.464505 4.893456 5.507690 33 H 3.150446 1.079879 2.880434 4.054214 4.431472 34 H 5.196648 5.481906 4.174581 2.767030 2.219338 35 H 7.480109 6.933964 6.343479 5.373129 3.810915 36 H 5.977517 4.907303 2.751637 2.176291 2.208799 37 H 9.266954 9.315588 7.002480 5.729396 5.881248 38 H 11.218009 11.004091 8.615155 7.404659 7.355250 39 H 13.433877 13.014818 10.617168 9.482541 9.293081 40 H 12.410897 11.376334 9.220232 8.392809 7.927187 41 H 9.944706 8.983721 6.794790 5.918305 5.503395 42 H 4.148203 2.668093 1.085247 2.174291 2.903878 43 H 3.892522 3.181181 1.092798 2.117468 3.555534 16 17 18 19 20 16 C 0.000000 17 C 1.344025 0.000000 18 C 2.412097 1.447338 0.000000 19 C 2.768041 2.375139 1.347598 0.000000 20 C 2.437351 2.725149 2.347189 1.332158 0.000000 21 C 2.639491 3.740437 4.077254 3.654862 2.647895 22 C 3.120112 4.176520 4.704069 4.626680 3.881504 23 C 4.785372 5.665406 6.409979 6.688920 6.158716 24 C 4.866468 5.629448 6.073868 6.231626 5.778308 25 C 6.113650 6.703172 6.961343 7.138290 6.833656 26 C 7.163849 7.726489 8.094702 8.395182 8.125009 27 C 8.369332 8.830848 9.066269 9.361776 9.181825 28 C 8.666329 9.042305 9.055510 9.244749 9.137373 29 C 7.828360 8.192162 8.063779 8.125383 8.016725 30 C 6.525817 6.990280 6.958528 6.996421 6.786893 31 C 10.026416 10.330935 10.260765 10.452023 10.413474 32 H 5.674708 6.334971 7.028731 6.648870 5.809067 33 H 5.513645 6.107214 5.994023 4.904485 3.914330 34 H 1.081342 2.107775 3.395433 3.849174 3.427113 35 H 3.306529 2.183885 1.088531 2.159761 3.324198 36 H 3.478524 4.394344 4.396211 3.718869 2.719624 37 H 5.620013 6.449600 7.281540 7.661926 7.171489 38 H 7.199969 7.823991 8.374107 8.754305 8.433455 39 H 9.217812 9.672145 9.978372 10.340476 10.169431 40 H 8.331419 8.616763 8.311518 8.279049 8.236833 41 H 5.997204 6.450330 6.275475 6.164905 5.939721 42 H 4.302684 5.234429 5.254589 4.245483 2.946112 43 H 4.681987 5.872741 6.284487 5.531662 4.203674 21 22 23 24 25 21 C 0.000000 22 C 1.477241 0.000000 23 C 3.890007 2.424693 0.000000 24 C 3.615329 2.219686 1.365182 0.000000 25 C 4.863866 3.588240 2.539239 1.474589 0.000000 26 C 6.102655 4.727378 3.024339 2.507713 1.399354 27 C 7.282770 5.975586 4.406713 3.776977 2.419864 28 C 7.446776 6.306990 5.212052 4.269405 2.794940 29 C 6.477463 5.512145 4.953677 3.762121 2.419951 30 C 5.119030 4.128069 3.772811 2.484270 1.398543 31 C 8.822429 7.723027 6.622272 5.703206 4.228752 32 H 6.335122 7.344237 9.050115 9.480236 10.913747 33 H 5.012801 6.460016 8.788031 8.610900 9.787685 34 H 2.955932 3.079821 4.328245 4.707561 6.044216 35 H 4.916915 5.357966 6.827981 6.407859 7.115304 36 H 1.084766 2.124816 4.474682 3.906103 4.937074 37 H 4.931779 3.482982 1.079521 2.208569 2.944548 38 H 6.307088 4.853006 2.724856 2.737148 2.160387 39 H 8.228482 6.869870 5.065357 4.650505 3.402113 40 H 6.930900 6.143704 5.894720 4.629180 3.402338 41 H 4.456182 3.724904 4.038411 2.673247 2.143218 42 H 2.760380 4.149089 6.476706 6.206923 7.350153 43 H 3.056129 4.070752 6.034087 6.082068 7.353446 26 27 28 29 30 26 C 0.000000 27 C 1.383321 0.000000 28 C 2.406357 1.398419 0.000000 29 C 2.783110 2.420651 1.397379 0.000000 30 C 2.408781 2.783129 2.406333 1.384302 0.000000 31 C 3.717113 2.452576 1.433813 2.452814 3.718020 32 H 11.927918 13.249893 13.646830 12.779575 11.404797 33 H 11.075200 12.195526 12.176781 11.025443 9.777782 34 H 6.952180 8.229626 8.696989 7.998508 6.677224 35 H 8.184942 9.043448 8.964619 8.004184 7.024904 36 H 6.267762 7.326349 7.301403 6.202134 4.913325 37 H 2.912325 4.247993 5.289775 5.314808 4.315857 38 H 1.083703 2.128673 3.382115 3.866738 3.397264 39 H 2.144598 1.083733 2.154889 3.402395 3.866857 40 H 3.866965 3.402520 2.153804 1.083861 2.145813 41 H 3.386647 3.865611 3.390658 2.144082 1.082534 42 H 8.630043 9.737721 9.745087 8.638485 7.373164 43 H 8.478435 9.683043 9.906766 8.970575 7.658011 31 32 33 34 35 31 C 0.000000 32 H 15.057932 0.000000 33 H 13.463663 4.165757 0.000000 34 H 10.087862 5.612439 6.081917 0.000000 35 H 10.084351 8.055746 6.987618 4.187578 0.000000 36 H 8.615400 6.905351 4.886759 3.964951 5.169182 37 H 6.629232 9.735328 9.760618 5.037042 7.644295 38 H 4.579363 11.773882 11.296281 6.828646 8.516165 39 H 2.673222 14.054719 13.177618 8.998516 9.931140 40 H 2.673673 13.259114 11.199001 8.620626 8.195984 41 H 4.594155 10.785770 8.887848 6.294989 6.391184 42 H 11.047289 5.198204 2.576380 4.787857 6.241430 43 H 11.261488 4.796260 3.547010 4.770371 7.309556 36 37 38 39 40 36 H 0.000000 37 H 5.545411 0.000000 38 H 6.631353 2.243858 0.000000 39 H 8.330017 4.694808 2.451264 0.000000 40 H 6.510850 6.336618 4.950573 4.297232 0.000000 41 H 4.094552 4.789198 4.289469 4.949344 2.475966 42 H 2.497097 7.478883 8.880443 10.714541 8.885048 43 H 3.191496 6.906128 8.542446 10.567299 9.384955 41 42 43 41 H 0.000000 42 H 6.534956 0.000000 43 H 7.002579 1.775237 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3198133 0.0637398 0.0616082 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.1203812079 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-980.chk" B after Tr= 0.000004 0.000002 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3310 1209. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1153 224. Error on total polarization charges = 0.00951 SCF Done: E(RCAM-B3LYP) = -1754.11767142 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000336 0.000000362 -0.000000182 2 9 0.000001778 0.000002970 -0.000000248 3 9 0.000002418 -0.000000365 0.000000055 4 8 0.000000016 0.000000997 -0.000000275 5 1 -0.000000489 -0.000000426 -0.000000744 6 7 0.000000268 -0.000000839 0.000003015 7 7 -0.000000624 -0.000000487 0.000000111 8 7 0.000000556 -0.000000583 0.000002176 9 7 0.000000016 0.000000149 -0.000000669 10 7 -0.000002386 0.000002834 0.000006105 11 6 0.000001044 0.000000404 -0.000001818 12 6 0.000001036 0.000000457 -0.000002492 13 6 0.000001486 -0.000000053 0.000000100 14 6 -0.000001656 -0.000003625 0.000000803 15 6 0.000001765 0.000002732 0.000002074 16 6 0.000000477 0.000000195 -0.000000397 17 6 -0.000000763 -0.000000499 -0.000000395 18 6 0.000001861 0.000003701 -0.000000199 19 6 0.000001585 -0.000001006 0.000001138 20 6 -0.000000415 -0.000000093 0.000000064 21 6 0.000000603 0.000001256 -0.000002650 22 6 -0.000001230 0.000000208 0.000000290 23 6 -0.000001776 -0.000000887 -0.000000100 24 6 -0.000000987 -0.000000586 -0.000000337 25 6 -0.000000837 -0.000000872 -0.000000391 26 6 -0.000001797 -0.000000398 0.000000341 27 6 -0.000001367 -0.000001292 -0.000000833 28 6 -0.000000312 0.000000990 -0.000000425 29 6 0.000000108 -0.000000668 -0.000000710 30 6 0.000000311 0.000001456 0.000000824 31 6 0.000001296 -0.000004232 -0.000006320 32 1 -0.000000131 -0.000000110 0.000000478 33 1 0.000001384 -0.000001121 0.000001157 34 1 -0.000000106 0.000001224 -0.000000118 35 1 0.000001239 0.000001061 -0.000000080 36 1 0.000000578 -0.000001328 0.000000927 37 1 -0.000001612 0.000000673 -0.000000561 38 1 -0.000001577 0.000000500 -0.000000670 39 1 -0.000001519 0.000000081 -0.000000688 40 1 0.000000327 -0.000000440 0.000000275 41 1 0.000000037 -0.000000673 0.000000418 42 1 0.000000549 -0.000000887 0.000000486 43 1 -0.000000816 -0.000000778 0.000000467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006320 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007197 RMS 0.000000615 Search for a local minimum. Step number 24 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -7.62D-10 DEPred=-4.40D-10 R= 1.73D+00 Trust test= 1.73D+00 RLast= 2.13D-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 0 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00068 0.00221 0.00311 0.00826 0.01056 Eigenvalues --- 0.01290 0.01457 0.01525 0.01617 0.01804 Eigenvalues --- 0.01860 0.01888 0.01966 0.02091 0.02097 Eigenvalues --- 0.02119 0.02170 0.02175 0.02206 0.02209 Eigenvalues --- 0.02229 0.02235 0.02239 0.02259 0.02376 Eigenvalues --- 0.02420 0.02449 0.02535 0.02560 0.02603 Eigenvalues --- 0.02887 0.03619 0.04761 0.05096 0.05330 Eigenvalues --- 0.05628 0.05799 0.06139 0.06565 0.07374 Eigenvalues --- 0.08396 0.08670 0.09276 0.10061 0.12483 Eigenvalues --- 0.13015 0.15430 0.15850 0.15909 0.15987 Eigenvalues --- 0.16000 0.16002 0.16010 0.16081 0.16192 Eigenvalues --- 0.16428 0.17777 0.18629 0.20526 0.21108 Eigenvalues --- 0.22031 0.22741 0.22817 0.22990 0.23758 Eigenvalues --- 0.23967 0.24195 0.24394 0.24425 0.24999 Eigenvalues --- 0.25099 0.25821 0.25961 0.26308 0.28116 Eigenvalues --- 0.29333 0.30264 0.30660 0.31760 0.32603 Eigenvalues --- 0.33306 0.33541 0.34423 0.34994 0.35099 Eigenvalues --- 0.35299 0.35340 0.35385 0.35415 0.35476 Eigenvalues --- 0.35508 0.35621 0.35769 0.35823 0.35976 Eigenvalues --- 0.36000 0.36447 0.36774 0.40428 0.42205 Eigenvalues --- 0.42756 0.44131 0.45245 0.46128 0.46449 Eigenvalues --- 0.46926 0.47783 0.48375 0.49300 0.49872 Eigenvalues --- 0.50419 0.51093 0.51830 0.52330 0.53793 Eigenvalues --- 0.55215 0.56373 0.57784 0.58798 0.60945 Eigenvalues --- 0.64986 0.66795 1.49728 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.77487371D-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= 6.83002110D-04 Quartic linear search produced a step of 0.12143. Iteration 1 RMS(Cart)= 0.00033351 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 3.29557 0.00000 -0.00000 -0.00000 -0.00000 3.29556 R2 3.24120 0.00000 0.00000 0.00000 0.00000 3.24120 R3 2.54030 -0.00000 0.00000 -0.00000 -0.00000 2.54030 R4 2.55829 0.00000 -0.00000 -0.00000 -0.00000 2.55828 R5 1.85474 0.00000 0.00000 0.00000 0.00000 1.85474 R6 2.60681 -0.00000 -0.00000 -0.00000 -0.00000 2.60681 R7 2.55792 -0.00000 -0.00000 -0.00000 -0.00000 2.55792 R8 2.49624 -0.00000 -0.00000 -0.00000 -0.00000 2.49624 R9 2.56059 0.00000 0.00000 0.00000 0.00000 2.56060 R10 2.49279 0.00000 0.00000 0.00000 0.00000 2.49280 R11 2.53194 0.00000 0.00000 0.00000 0.00000 2.53195 R12 2.74690 -0.00000 0.00000 0.00000 0.00000 2.74691 R13 2.45478 -0.00000 -0.00000 -0.00000 -0.00000 2.45478 R14 2.60328 0.00000 0.00000 0.00000 0.00000 2.60328 R15 2.18723 0.00001 -0.00000 0.00000 0.00000 2.18723 R16 2.04198 -0.00000 -0.00000 -0.00000 -0.00000 2.04198 R17 2.04068 -0.00000 -0.00000 -0.00000 -0.00000 2.04068 R18 2.86518 0.00000 0.00000 0.00000 0.00000 2.86518 R19 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R20 2.06509 -0.00000 -0.00000 -0.00000 -0.00000 2.06509 R21 2.95840 -0.00000 0.00000 0.00001 0.00001 2.95841 R22 2.77473 -0.00000 0.00000 0.00000 0.00000 2.77473 R23 2.79624 0.00000 0.00000 0.00000 0.00000 2.79624 R24 2.77770 -0.00000 0.00000 0.00000 0.00000 2.77770 R25 2.98464 -0.00000 -0.00000 -0.00002 -0.00002 2.98462 R26 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73507 0.00000 0.00000 0.00000 0.00000 2.73507 R29 2.54659 -0.00000 -0.00000 -0.00000 -0.00000 2.54659 R30 2.05703 -0.00000 -0.00000 -0.00000 -0.00000 2.05703 R31 2.51741 -0.00000 -0.00000 -0.00000 -0.00000 2.51741 R32 2.79158 0.00000 0.00000 0.00000 0.00000 2.79158 R33 2.04991 -0.00000 -0.00000 0.00000 0.00000 2.04991 R34 2.57982 -0.00000 0.00000 0.00000 0.00000 2.57982 R35 2.04000 -0.00000 -0.00000 -0.00000 -0.00000 2.04000 R36 2.78657 0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R38 2.64286 0.00000 0.00000 0.00000 0.00000 2.64287 R39 2.61410 -0.00000 -0.00000 -0.00000 -0.00000 2.61409 R40 2.04790 -0.00000 0.00000 -0.00000 -0.00000 2.04790 R41 2.64263 0.00000 0.00000 0.00000 0.00000 2.64263 R42 2.04796 -0.00000 0.00000 0.00000 0.00000 2.04796 R43 2.64066 0.00000 -0.00000 -0.00000 -0.00000 2.64066 R44 2.70951 -0.00000 0.00000 0.00000 0.00000 2.70951 R45 2.61595 -0.00000 -0.00000 -0.00000 -0.00000 2.61595 R46 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R47 2.04569 -0.00000 -0.00000 -0.00000 -0.00000 2.04569 A1 1.55341 0.00000 0.00000 0.00000 0.00000 1.55342 A2 1.86988 0.00000 -0.00000 0.00000 0.00000 1.86988 A3 1.79670 0.00000 0.00000 0.00000 0.00000 1.79671 A4 1.79596 0.00000 -0.00000 0.00000 0.00000 1.79596 A5 1.90759 -0.00000 0.00000 -0.00000 -0.00000 1.90759 A6 2.09493 -0.00000 0.00000 0.00000 0.00000 2.09493 A7 2.28054 0.00000 -0.00000 -0.00000 -0.00000 2.28054 A8 1.95509 -0.00000 0.00000 -0.00000 -0.00000 1.95509 A9 1.99818 -0.00000 0.00000 -0.00000 -0.00000 1.99818 A10 2.15914 0.00000 0.00000 0.00000 0.00000 2.15914 A11 2.12586 -0.00000 -0.00000 -0.00000 -0.00000 2.12586 A12 1.92631 -0.00000 -0.00000 -0.00000 -0.00000 1.92630 A13 2.21175 0.00000 -0.00000 -0.00000 -0.00000 2.21175 A14 2.14513 -0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93156 -0.00000 0.00000 0.00000 0.00000 1.93156 A16 1.88905 0.00000 -0.00000 -0.00000 -0.00000 1.88905 A17 1.90171 0.00000 0.00000 0.00000 0.00000 1.90171 A18 1.96073 0.00000 0.00000 0.00000 0.00000 1.96073 A19 1.87438 -0.00000 -0.00000 -0.00001 -0.00001 1.87438 A20 1.90566 -0.00000 -0.00000 0.00000 0.00000 1.90566 A21 1.97084 0.00000 0.00000 0.00000 0.00000 1.97084 A22 2.00659 0.00000 0.00000 0.00000 0.00000 2.00659 A23 2.00570 0.00000 -0.00000 -0.00000 -0.00000 2.00569 A24 2.12759 -0.00000 0.00000 0.00000 0.00001 2.12760 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2.10884 A62 2.10133 0.00000 -0.00000 0.00000 -0.00000 2.10133 A63 2.07302 0.00000 0.00000 0.00000 0.00000 2.07302 A64 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A65 2.09906 0.00000 0.00000 0.00000 0.00000 2.09906 A66 2.09363 0.00000 -0.00000 -0.00000 -0.00000 2.09362 A67 2.09356 0.00000 -0.00000 0.00000 0.00000 2.09356 A68 2.09401 -0.00000 0.00000 -0.00000 -0.00000 2.09401 A69 2.09561 0.00000 0.00000 0.00000 0.00000 2.09561 A70 2.09054 -0.00000 0.00000 0.00000 0.00000 2.09054 A71 2.09321 0.00000 -0.00000 -0.00000 -0.00000 2.09321 A72 2.09943 -0.00000 -0.00000 0.00000 0.00000 2.09943 A73 2.10875 -0.00000 -0.00000 -0.00000 -0.00000 2.10875 A74 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A75 2.09839 0.00000 0.00000 0.00000 0.00000 2.09840 A76 3.14139 0.00000 -0.00000 0.00000 0.00000 3.14139 A77 3.14191 -0.00000 -0.00000 -0.00000 -0.00000 3.14190 D1 0.00964 0.00000 -0.00000 0.00000 0.00000 0.00965 D2 3.12618 0.00000 -0.00000 0.00000 0.00000 3.12618 D3 -0.00835 -0.00000 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-0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00007 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001870 0.000006 NO RMS Displacement 0.000334 0.000004 NO Predicted change in Energy=-2.652835D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.719690 5.281755 7.311763 2 9 0 -1.128776 7.883978 3.769771 3 9 0 3.828271 9.717039 3.940597 4 8 0 3.138069 5.679911 4.877331 5 1 0 3.379490 5.429998 3.959411 6 7 0 5.331498 7.395665 0.972621 7 7 0 4.505987 5.995428 2.525164 8 7 0 5.001367 7.111141 3.113239 9 7 0 2.013756 7.548728 8.470640 10 7 0 -0.436174 9.368588 15.443663 11 6 0 4.724243 6.216571 1.243147 12 6 0 5.483692 7.931739 2.170278 13 6 0 4.931716 7.264567 4.557040 14 6 0 3.526719 6.991225 5.057134 15 6 0 2.378531 8.046056 4.916213 16 6 0 1.041225 7.522700 4.559501 17 6 0 0.086251 8.351735 4.104383 18 6 0 0.279013 9.782931 4.200873 19 6 0 1.554775 10.216735 4.184750 20 6 0 2.587607 9.397960 4.378409 21 6 0 3.032841 7.619484 6.288945 22 6 0 2.283364 6.931382 7.359947 23 6 0 1.079156 5.486047 8.889667 24 6 0 1.328063 6.745154 9.354873 25 6 0 0.941332 7.293294 10.668035 26 6 0 0.251483 6.520138 11.608529 27 6 0 -0.104961 7.048575 12.836240 28 6 0 0.226686 8.371392 13.145667 29 6 0 0.915758 9.153826 12.215267 30 6 0 1.267126 8.614803 10.989590 31 6 0 -0.140179 8.923329 14.417122 32 1 0 4.435422 5.502905 0.484932 33 1 0 5.925188 8.890787 2.397099 34 1 0 0.835699 6.468087 4.681366 35 1 0 -0.580429 10.402228 4.451334 36 1 0 3.638267 8.425027 6.690538 37 1 0 0.566335 4.672249 9.379679 38 1 0 -0.012869 5.492977 11.386109 39 1 0 -0.639169 6.441640 13.557856 40 1 0 1.172599 10.179064 12.455421 41 1 0 1.800757 9.214481 10.263296 42 1 0 5.272275 8.263668 4.809187 43 1 0 5.593306 6.531011 5.024373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.237463 0.000000 3 F 5.956728 5.287874 0.000000 4 O 2.845485 4.928546 4.201459 0.000000 5 H 3.743684 5.136384 4.310508 0.981487 0.000000 6 N 7.595952 7.056744 4.056766 4.796009 4.073708 7 N 5.584292 6.071756 4.038953 2.739241 1.909391 8 N 5.634152 6.213451 2.975127 2.938082 2.484499 9 N 2.562935 5.664457 5.339975 4.203383 5.167730 10 N 9.352954 11.788279 12.273037 11.748571 12.726343 11 C 6.835884 6.589530 4.509133 4.001405 3.131317 12 C 6.901086 6.803337 3.010273 4.230936 3.726577 13 C 4.673024 6.142721 2.759024 2.414724 2.476330 14 C 3.357230 4.912020 2.961022 1.379465 1.914185 15 C 3.716730 3.693481 2.417800 2.485367 2.959923 16 C 3.613460 2.337327 3.600804 2.809563 3.194839 17 C 4.730769 1.344267 3.986677 4.129126 4.404882 18 C 5.658071 2.402861 3.559398 5.046441 5.349700 19 C 5.844607 3.579861 2.340532 4.854818 5.127691 20 C 5.128449 4.058829 1.353786 3.791546 4.067845 21 C 2.869755 4.871883 3.247643 2.401181 3.215702 22 C 1.743938 5.043759 4.673177 2.908623 3.875473 23 C 1.715168 6.069462 7.067688 4.513928 5.440781 24 C 2.543463 6.206959 6.663146 4.945629 5.920219 25 C 3.989572 7.226361 7.711509 6.400071 7.377134 26 C 4.706530 8.075351 9.044931 7.372068 8.335576 27 C 6.080366 9.162257 10.085806 8.702569 9.672604 28 C 6.768261 9.485899 9.975746 9.169820 10.147870 29 C 6.299491 8.781744 8.790341 8.417366 9.385948 30 C 4.984018 7.642005 7.580415 7.033756 8.001780 31 C 8.197945 10.743540 11.231035 10.595956 11.573899 32 H 7.350492 6.886217 5.483537 4.583408 3.632122 33 H 7.407108 7.256467 2.731692 4.922328 4.571483 34 H 3.017914 2.587454 4.478829 2.441419 2.840725 35 H 6.300146 2.665858 4.490765 6.025693 6.375423 36 H 3.734570 5.616788 3.044269 3.327699 4.061553 37 H 2.444995 6.682789 8.103934 5.282076 6.153643 38 H 4.432457 8.060443 9.382575 7.233778 8.165042 39 H 6.776668 9.905890 11.098555 9.497329 10.454816 40 H 7.123213 9.273849 8.931310 9.029557 9.980290 41 H 4.917769 7.246949 6.658821 6.579530 7.520218 42 H 5.270251 6.495999 2.225283 3.351907 3.512042 43 H 4.668800 6.970719 3.800091 2.602726 2.692091 6 7 8 9 10 6 N 0.000000 7 N 2.247781 0.000000 8 N 2.184533 1.355009 0.000000 9 N 8.200678 6.631187 6.149720 0.000000 10 N 15.702532 14.236951 13.663904 7.611642 0.000000 11 C 1.353590 1.319130 2.091482 7.833137 15.434369 12 C 1.320954 2.197988 1.339849 7.202896 14.604523 13 C 3.609026 2.433204 1.453600 4.889939 12.319079 14 C 4.483754 2.891618 2.442887 3.775167 11.368217 15 C 4.969401 3.801087 3.317236 3.607540 10.977197 16 C 5.593594 4.298333 4.236011 4.030323 11.137998 17 C 6.183415 5.251684 5.165250 4.839865 11.396762 18 C 6.453546 5.917811 5.533719 5.121709 11.273131 19 C 5.704371 5.411406 4.761497 5.069298 11.465005 20 C 4.810147 4.323416 3.557589 4.527175 11.471005 21 C 5.796311 4.355889 3.770759 2.409011 9.944963 22 C 7.092575 5.402888 5.045235 1.299015 8.870305 23 C 9.187419 7.246347 7.168807 2.302979 7.766930 24 C 9.311971 7.570087 7.251559 1.377597 6.860634 25 C 10.643546 8.983182 8.578578 2.458431 5.386185 26 C 11.819291 10.044085 9.750930 3.742987 4.826468 27 C 13.054540 11.344085 10.982498 4.878276 3.505826 28 C 13.236095 11.694132 11.181925 5.072108 2.591248 29 C 12.206022 10.805707 10.183893 4.219498 3.506620 30 C 10.878652 9.433868 8.845477 2.835328 4.827855 31 C 14.595465 13.098783 12.549793 6.472218 1.157435 32 H 2.150194 2.100024 3.132844 8.591937 16.199987 33 H 2.148719 3.227016 2.129188 7.347675 14.522674 34 H 5.901474 4.282946 4.497258 4.112687 11.218627 35 H 7.489442 7.000118 6.616510 5.570196 11.041763 36 H 6.051544 4.899616 4.047395 2.564313 9.700957 37 H 10.040039 8.015986 8.055183 3.345969 7.735149 38 H 11.858466 9.959361 9.808232 4.102838 5.627014 39 H 13.962348 12.181627 11.889235 5.843237 3.487765 40 H 12.525911 11.279375 10.552156 4.848164 3.489213 41 H 10.104002 8.806774 8.111182 2.456363 5.644804 42 H 3.933977 3.308908 2.068321 4.953314 12.120202 43 H 4.151248 2.777618 2.083117 5.072049 12.368026 11 12 13 14 15 11 C 0.000000 12 C 2.092400 0.000000 13 C 3.481843 2.538982 0.000000 14 C 4.071934 3.612236 1.516188 0.000000 15 C 4.726605 4.146716 2.694157 1.565523 0.000000 16 C 5.125309 5.060752 3.899046 2.589939 1.479707 17 C 5.852910 5.748872 4.986518 3.820411 2.450929 18 C 6.420836 5.885483 5.302514 4.367425 2.817166 19 C 5.890659 4.971488 4.500847 3.879888 2.434227 20 C 4.951396 3.925933 3.174605 2.671137 1.469895 21 C 5.503552 4.802873 2.594453 1.468326 1.579391 22 C 6.624507 6.178631 3.870539 2.617721 2.687637 23 C 8.502328 8.398306 6.064405 4.790035 4.902076 24 C 8.809854 8.384249 6.022898 4.833756 4.743156 25 C 10.212651 9.656734 7.298509 6.185279 5.976256 26 C 11.293311 10.883437 8.496014 7.339609 7.186087 27 C 12.586232 12.073764 9.693292 8.585271 8.359995 28 C 12.905086 12.177380 9.855297 8.844176 8.512355 29 C 11.979959 11.102311 8.851308 7.920405 7.526157 30 C 10.615852 9.799299 7.525294 6.552541 6.200371 31 C 14.301844 13.512822 11.211459 10.236627 9.868169 32 H 1.080568 3.136638 4.464507 4.893452 5.507692 33 H 3.150445 1.079879 2.880438 4.054230 4.431511 34 H 5.196670 5.481941 4.174589 2.767031 2.219340 35 H 7.480089 6.933981 6.343487 5.373137 3.810919 36 H 5.977515 4.907308 2.751634 2.176290 2.208797 37 H 9.266945 9.315586 7.002464 5.729390 5.881254 38 H 11.217999 11.004149 8.615314 7.404685 7.355036 39 H 13.433871 13.014867 10.617281 9.482559 9.292935 40 H 12.410907 11.376298 9.220069 8.392786 7.927399 41 H 9.944713 8.983673 6.794588 5.918271 5.503666 42 H 4.148203 2.668092 1.085247 2.174294 2.903888 43 H 3.892533 3.181181 1.092797 2.117464 3.555536 16 17 18 19 20 16 C 0.000000 17 C 1.344026 0.000000 18 C 2.412100 1.447339 0.000000 19 C 2.768031 2.375130 1.347595 0.000000 20 C 2.437354 2.725153 2.347196 1.332156 0.000000 21 C 2.639485 3.740440 4.077268 3.654864 2.647897 22 C 3.120107 4.176530 4.704094 4.626690 3.881513 23 C 4.785367 5.665418 6.410010 6.688936 6.158728 24 C 4.866462 5.629462 6.073903 6.231648 5.778323 25 C 6.113656 6.703207 6.961403 7.138333 6.833683 26 C 7.163632 7.726205 8.094438 8.394992 8.124898 27 C 8.369167 8.830635 9.066074 9.361637 9.181745 28 C 8.666372 9.042396 9.055635 9.244845 9.137429 29 C 7.828606 8.192549 8.064224 8.125719 8.016920 30 C 6.526084 6.990689 6.958991 6.996769 6.787099 31 C 10.026473 10.331048 10.260914 10.452138 10.413541 32 H 5.674703 6.334947 7.028697 6.648833 5.809048 33 H 5.513687 6.107257 5.994065 4.904523 3.914366 34 H 1.081342 2.107774 3.395433 3.849163 3.427116 35 H 3.306531 2.183887 1.088531 2.159761 3.324203 36 H 3.478526 4.394358 4.396240 3.718889 2.719637 37 H 5.620027 6.449639 7.281597 7.661959 7.171512 38 H 7.199547 7.823417 8.373561 8.753912 8.433222 39 H 9.217527 9.671755 9.977996 10.340205 10.169275 40 H 8.331812 8.617373 8.312219 8.279582 8.237141 41 H 5.997691 6.451052 6.276289 6.165528 5.940092 42 H 4.302693 5.234438 5.254605 4.245491 2.946121 43 H 4.681986 5.872739 6.284492 5.531660 4.203676 21 22 23 24 25 21 C 0.000000 22 C 1.477243 0.000000 23 C 3.890012 2.424696 0.000000 24 C 3.615333 2.219686 1.365182 0.000000 25 C 4.863870 3.588240 2.539237 1.474589 0.000000 26 C 6.102662 4.727378 3.024334 2.507713 1.399354 27 C 7.282775 5.975584 4.406706 3.776975 2.419862 28 C 7.446778 6.306988 5.212049 4.269403 2.794938 29 C 6.477463 5.512143 4.953676 3.762120 2.419950 30 C 5.119030 4.128068 3.772813 2.484271 1.398544 31 C 8.822433 7.723025 6.622268 5.703205 4.228751 32 H 6.335117 7.344232 9.050104 9.480227 10.913741 33 H 5.012819 6.460032 8.788044 8.610919 9.787706 34 H 2.955919 3.079801 4.328218 4.707531 6.044198 35 H 4.916930 5.357995 6.828020 6.407904 7.115378 36 H 1.084766 2.124817 4.474686 3.906110 4.937079 37 H 4.931783 3.482985 1.079521 2.208570 2.944548 38 H 6.307096 4.853007 2.724847 2.737146 2.160388 39 H 8.228489 6.869870 5.065351 4.650504 3.402112 40 H 6.930900 6.143703 5.894722 4.629180 3.402338 41 H 4.456177 3.724900 4.038413 2.673247 2.143218 42 H 2.760384 4.149091 6.476707 6.206927 7.350155 43 H 3.056124 4.070740 6.034070 6.082054 7.353424 26 27 28 29 30 26 C 0.000000 27 C 1.383319 0.000000 28 C 2.406356 1.398421 0.000000 29 C 2.783110 2.420653 1.397379 0.000000 30 C 2.408784 2.783130 2.406332 1.384300 0.000000 31 C 3.717112 2.452576 1.433813 2.452814 3.718020 32 H 11.927888 13.249867 13.646827 12.779593 11.404817 33 H 11.075259 12.195578 12.176799 11.025425 9.777761 34 H 6.951949 8.229445 8.697003 7.998703 6.677440 35 H 8.184628 9.043214 8.964774 8.004732 7.025464 36 H 6.267818 7.326393 7.301401 6.202082 4.913265 37 H 2.912318 4.247985 5.289772 5.314808 4.315861 38 H 1.083703 2.128672 3.382115 3.866738 3.397266 39 H 2.144598 1.083733 2.154889 3.402396 3.866858 40 H 3.866966 3.402521 2.153804 1.083861 2.145812 41 H 3.386648 3.865612 3.390658 2.144083 1.082533 42 H 8.630139 9.737797 9.745074 8.638381 7.373051 43 H 8.478579 9.683149 9.906716 8.970371 7.657795 31 32 33 34 35 31 C 0.000000 32 H 15.057933 0.000000 33 H 13.463680 4.165757 0.000000 34 H 10.087888 5.612454 6.081961 0.000000 35 H 10.084537 8.055711 6.987660 4.187577 0.000000 36 H 8.615396 6.905346 4.886774 3.964943 5.169212 37 H 6.629229 9.735314 9.760625 5.037036 7.644365 38 H 4.579362 11.773829 11.296369 6.828213 8.515514 39 H 2.673221 14.054680 13.177694 8.998222 9.930682 40 H 2.673673 13.259151 11.198956 8.620951 8.196849 41 H 4.594156 10.785808 8.887788 6.295392 6.392159 42 H 11.047272 5.198203 2.576382 4.787865 6.241445 43 H 11.261428 4.796272 3.547007 4.770370 7.309562 36 37 38 39 40 36 H 0.000000 37 H 5.545411 0.000000 38 H 6.631448 2.243844 0.000000 39 H 8.330086 4.694800 2.451264 0.000000 40 H 6.510764 6.336621 4.950574 4.297233 0.000000 41 H 4.094421 4.789202 4.289469 4.949345 2.475968 42 H 2.497098 7.478874 8.880618 10.714670 8.884874 43 H 3.191485 6.906093 8.542740 10.567500 9.384637 41 42 43 41 H 0.000000 42 H 6.534737 0.000000 43 H 7.002196 1.775237 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3198118 0.0637392 0.0616084 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.1185988424 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-980.chk" B after Tr= 0.000405 -0.000307 0.000201 Rot= 1.000000 0.000006 -0.000003 -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= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2816. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3049 3005. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2635. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2466 1663. Error on total polarization charges = 0.00951 SCF Done: E(RCAM-B3LYP) = -1754.11767142 A.U. after 5 cycles NFock= 5 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 -0.000001062 -0.000001051 0.000000162 2 9 0.000001259 0.000002338 -0.000000269 3 9 0.000002558 -0.000000338 -0.000000068 4 8 0.000000604 0.000000383 -0.000002786 5 1 -0.000000841 0.000000569 0.000001239 6 7 0.000001294 0.000000536 0.000000519 7 7 -0.000000455 0.000000113 0.000000021 8 7 0.000000603 -0.000000377 0.000001054 9 7 -0.000000412 0.000000332 0.000000027 10 7 -0.000002112 0.000002489 0.000005704 11 6 0.000000056 -0.000001106 0.000000602 12 6 0.000000485 -0.000000524 -0.000000654 13 6 0.000000613 -0.000000134 -0.000000443 14 6 -0.000002186 -0.000002768 0.000001134 15 6 0.000001814 0.000001972 0.000000250 16 6 0.000000202 0.000001505 -0.000000454 17 6 0.000000008 -0.000000779 -0.000000521 18 6 0.000002189 0.000002809 0.000000586 19 6 0.000001737 0.000001663 0.000000191 20 6 -0.000000951 -0.000001859 0.000000929 21 6 0.000001294 0.000000738 -0.000000808 22 6 -0.000000687 -0.000000016 0.000000084 23 6 -0.000001277 0.000000323 -0.000001463 24 6 -0.000000590 -0.000000379 0.000000252 25 6 -0.000000536 -0.000000129 -0.000000353 26 6 -0.000001061 -0.000000353 -0.000001033 27 6 -0.000001647 0.000000130 0.000000827 28 6 -0.000000509 0.000000118 -0.000000054 29 6 -0.000000053 0.000000408 0.000000499 30 6 -0.000000344 -0.000000652 -0.000000082 31 6 0.000001044 -0.000003965 -0.000006517 32 1 0.000000001 -0.000000029 0.000000216 33 1 0.000001293 -0.000000958 0.000001500 34 1 -0.000000097 0.000000966 -0.000000434 35 1 0.000001435 0.000001082 -0.000000047 36 1 0.000000394 -0.000001039 0.000000969 37 1 -0.000001668 0.000000595 -0.000000708 38 1 -0.000001463 0.000000429 -0.000000618 39 1 -0.000001333 0.000000201 -0.000000819 40 1 0.000000179 -0.000000852 0.000000207 41 1 0.000000190 -0.000000507 0.000000145 42 1 0.000000268 -0.000000870 0.000000630 43 1 -0.000000241 -0.000001011 0.000000387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006517 RMS 0.000001319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006638 RMS 0.000000585 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= -1.86D-10 DEPred=-2.65D-10 R= 7.03D-01 Trust test= 7.03D-01 RLast= 1.18D-03 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 0 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00075 0.00225 0.00302 0.00841 0.01060 Eigenvalues --- 0.01298 0.01454 0.01525 0.01611 0.01804 Eigenvalues --- 0.01860 0.01888 0.01968 0.02090 0.02097 Eigenvalues --- 0.02119 0.02170 0.02175 0.02205 0.02208 Eigenvalues --- 0.02224 0.02234 0.02239 0.02241 0.02364 Eigenvalues --- 0.02420 0.02460 0.02534 0.02565 0.02603 Eigenvalues --- 0.02855 0.03631 0.04638 0.05090 0.05341 Eigenvalues --- 0.05625 0.05778 0.06168 0.06553 0.07393 Eigenvalues --- 0.08447 0.08574 0.09209 0.10141 0.12469 Eigenvalues --- 0.12986 0.15082 0.15851 0.15936 0.15988 Eigenvalues --- 0.16000 0.16002 0.16004 0.16017 0.16157 Eigenvalues --- 0.16564 0.17750 0.18610 0.20444 0.21090 Eigenvalues --- 0.22037 0.22704 0.22835 0.22972 0.23753 Eigenvalues --- 0.23980 0.24104 0.24399 0.24406 0.24998 Eigenvalues --- 0.25102 0.25704 0.25933 0.26384 0.28304 Eigenvalues --- 0.29038 0.30109 0.30690 0.31780 0.32541 Eigenvalues --- 0.33286 0.33539 0.34383 0.34997 0.35109 Eigenvalues --- 0.35278 0.35326 0.35389 0.35415 0.35476 Eigenvalues --- 0.35515 0.35610 0.35768 0.35820 0.35976 Eigenvalues --- 0.36022 0.36478 0.36769 0.40422 0.42211 Eigenvalues --- 0.42757 0.44005 0.44544 0.46036 0.46425 Eigenvalues --- 0.46938 0.47893 0.48406 0.49347 0.49932 Eigenvalues --- 0.50647 0.51060 0.51831 0.52382 0.53724 Eigenvalues --- 0.55498 0.56400 0.58022 0.59028 0.61049 Eigenvalues --- 0.65005 0.66908 1.36362 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.35491928D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55454 0.44546 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017048 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 3.29556 0.00000 0.00000 0.00000 0.00000 3.29557 R2 3.24120 -0.00000 -0.00000 0.00000 -0.00000 3.24120 R3 2.54030 -0.00000 0.00000 -0.00000 -0.00000 2.54029 R4 2.55828 0.00000 0.00000 0.00000 0.00000 2.55829 R5 1.85474 -0.00000 -0.00000 0.00000 -0.00000 1.85474 R6 2.60681 -0.00000 0.00000 -0.00000 -0.00000 2.60681 R7 2.55792 0.00000 0.00000 -0.00000 0.00000 2.55792 R8 2.49624 -0.00000 0.00000 -0.00000 -0.00000 2.49624 R9 2.56060 -0.00000 -0.00000 0.00000 -0.00000 2.56060 R10 2.49280 -0.00000 -0.00000 0.00000 -0.00000 2.49280 R11 2.53195 -0.00000 -0.00000 0.00000 0.00000 2.53195 R12 2.74691 -0.00000 -0.00000 0.00000 0.00000 2.74691 R13 2.45478 0.00000 0.00000 -0.00000 -0.00000 2.45478 R14 2.60328 0.00000 -0.00000 0.00000 0.00000 2.60328 R15 2.18723 0.00001 -0.00000 0.00001 0.00000 2.18724 R16 2.04198 -0.00000 0.00000 -0.00000 -0.00000 2.04198 R17 2.04068 0.00000 0.00000 -0.00000 -0.00000 2.04068 R18 2.86518 -0.00000 -0.00000 0.00000 0.00000 2.86518 R19 2.05082 -0.00000 -0.00000 -0.00000 -0.00000 2.05082 R20 2.06509 -0.00000 0.00000 -0.00000 -0.00000 2.06509 R21 2.95841 -0.00000 -0.00000 0.00000 -0.00000 2.95841 R22 2.77473 0.00000 -0.00000 -0.00000 -0.00000 2.77473 R23 2.79624 -0.00000 -0.00000 0.00000 -0.00000 2.79624 R24 2.77770 -0.00000 -0.00000 -0.00000 -0.00000 2.77770 R25 2.98462 0.00000 0.00001 -0.00001 0.00000 2.98462 R26 2.53984 -0.00000 -0.00000 0.00000 -0.00000 2.53984 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73507 0.00000 -0.00000 0.00000 0.00000 2.73508 R29 2.54659 -0.00000 0.00000 -0.00000 0.00000 2.54659 R30 2.05703 -0.00000 0.00000 -0.00000 -0.00000 2.05703 R31 2.51741 0.00000 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-0.00037 D109 -0.00022 0.00000 0.00000 -0.00000 0.00000 -0.00022 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.14156 0.00000 0.00000 -0.00000 0.00000 -3.14156 D112 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00006 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000982 0.000006 NO RMS Displacement 0.000170 0.000004 NO Predicted change in Energy=-2.191155D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.719699 5.281730 7.311765 2 9 0 -1.128760 7.884156 3.769864 3 9 0 3.828361 9.716997 3.940600 4 8 0 3.138021 5.679895 4.877298 5 1 0 3.379411 5.430002 3.959365 6 7 0 5.331488 7.395637 0.972601 7 7 0 4.505894 5.995424 2.525120 8 7 0 5.001349 7.111095 3.113214 9 7 0 2.013777 7.548702 8.470642 10 7 0 -0.436296 9.368626 15.443599 11 6 0 4.724159 6.216576 1.243107 12 6 0 5.483721 7.931680 2.170266 13 6 0 4.931722 7.264495 4.557020 14 6 0 3.526721 6.991190 5.057127 15 6 0 2.378575 8.046070 4.916242 16 6 0 1.041241 7.522773 4.559545 17 6 0 0.086293 8.351855 4.104460 18 6 0 0.279117 9.783043 4.200970 19 6 0 1.554896 10.216794 4.184827 20 6 0 2.587696 9.397970 4.378450 21 6 0 3.032887 7.619444 6.288957 22 6 0 2.283387 6.931354 7.359952 23 6 0 1.079155 5.486030 8.889663 24 6 0 1.328074 6.745133 9.354872 25 6 0 0.941329 7.293279 10.668027 26 6 0 0.251730 6.520034 11.608632 27 6 0 -0.104746 7.048482 12.836329 28 6 0 0.226623 8.371399 13.145632 29 6 0 0.915452 9.153919 12.215124 30 6 0 1.266852 8.614885 10.989462 31 6 0 -0.140276 8.923347 14.417070 32 1 0 4.435289 5.502941 0.484882 33 1 0 5.925282 8.890693 2.397105 34 1 0 0.835675 6.468167 4.681402 35 1 0 -0.580298 10.402369 4.451452 36 1 0 3.638354 8.424950 6.690561 37 1 0 0.566301 4.672246 9.379664 38 1 0 -0.012384 5.492789 11.386318 39 1 0 -0.638757 6.441478 13.558032 40 1 0 1.172080 10.179233 12.455183 41 1 0 1.800296 9.214629 10.263086 42 1 0 5.272316 8.263580 4.809182 43 1 0 5.593293 6.530909 5.024332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.237499 0.000000 3 F 5.956743 5.287864 0.000000 4 O 2.845488 4.928549 4.201448 0.000000 5 H 3.743690 5.136379 4.310479 0.981487 0.000000 6 N 7.595961 7.056780 4.056739 4.796012 4.073706 7 N 5.584282 6.071740 4.038903 2.739229 1.909378 8 N 5.634148 6.213457 2.975096 2.938080 2.484497 9 N 2.562935 5.664396 5.339990 4.203390 5.167733 10 N 9.352954 11.788097 12.273045 11.748583 12.726351 11 C 6.835884 6.589536 4.509088 4.001400 3.131309 12 C 6.901094 6.803373 3.010259 4.230941 3.726578 13 C 4.673015 6.142722 2.759011 2.414726 2.476333 14 C 3.357226 4.912020 2.961021 1.379464 1.914181 15 C 3.716748 3.693480 2.417799 2.485369 2.959915 16 C 3.613487 2.337327 3.600798 2.809565 3.194831 17 C 4.730801 1.344266 3.986670 4.129127 4.404872 18 C 5.658103 2.402861 3.559395 5.046442 5.349688 19 C 5.844635 3.579861 2.340532 4.854818 5.127677 20 C 5.128468 4.058825 1.353787 3.791542 4.067827 21 C 2.869757 4.871879 3.247658 2.401185 3.215701 22 C 1.743939 5.043740 4.673191 2.908629 3.875476 23 C 1.715168 6.069452 7.067704 4.513933 5.440787 24 C 2.543463 6.206909 6.663163 4.945636 5.920224 25 C 3.989572 7.226275 7.711526 6.400079 7.377140 26 C 4.706528 8.075449 9.044975 7.372067 8.335578 27 C 6.080364 9.162300 10.085846 8.702572 9.672607 28 C 6.768259 9.485751 9.975758 9.169830 10.147876 29 C 6.299491 8.781430 8.790326 8.417384 9.385958 30 C 4.984019 7.641695 7.580397 7.033775 8.001790 31 C 8.197942 10.743371 11.231045 10.595965 11.573905 32 H 7.350489 6.886214 5.483486 4.583397 3.632110 33 H 7.407119 7.256521 2.731709 4.922337 4.571487 34 H 3.017936 2.587456 4.478822 2.441423 2.840725 35 H 6.300183 2.665852 4.490766 6.025695 6.375412 36 H 3.734563 5.616788 3.044302 3.327700 4.061551 37 H 2.444997 6.682773 8.103948 5.282084 6.153652 38 H 4.432454 8.060726 9.382642 7.233769 8.165039 39 H 6.776665 9.906041 11.098611 9.497327 10.454816 40 H 7.123214 9.273403 8.931272 9.029580 9.980303 41 H 4.917772 7.246479 6.658772 6.579557 7.520233 42 H 5.270240 6.495992 2.225277 3.351907 3.512042 43 H 4.668782 6.970722 3.800081 2.602730 2.692104 6 7 8 9 10 6 N 0.000000 7 N 2.247781 0.000000 8 N 2.184533 1.355009 0.000000 9 N 8.200687 6.631180 6.149725 0.000000 10 N 15.702542 14.236953 13.663924 7.611643 0.000000 11 C 1.353591 1.319130 2.091482 7.833134 15.434367 12 C 1.320954 2.197988 1.339849 7.202911 14.604547 13 C 3.609026 2.433205 1.453600 4.889951 12.319115 14 C 4.483762 2.891606 2.442888 3.775169 11.368223 15 C 4.969413 3.801065 3.317232 3.607522 10.977154 16 C 5.593617 4.298314 4.236013 4.030282 11.137904 17 C 6.183443 5.251662 5.165252 4.839813 11.396622 18 C 6.453567 5.917785 5.533714 5.121663 11.272988 19 C 5.704383 5.411376 4.761487 5.069270 11.464911 20 C 4.810150 4.323382 3.557575 4.527164 11.470959 21 C 5.796318 4.355876 3.770756 2.409012 9.944965 22 C 7.092583 5.402879 5.045235 1.299015 8.870306 23 C 9.187428 7.246340 7.168808 2.302980 7.766931 24 C 9.311979 7.570080 7.251563 1.377597 6.860635 25 C 10.643555 8.983178 8.578586 2.458432 5.386186 26 C 11.819298 10.044069 9.750916 3.742987 4.826471 27 C 13.054548 11.344072 10.982490 4.878277 3.505830 28 C 13.236104 11.694130 11.181939 5.072108 2.591250 29 C 12.206034 10.805717 10.183930 4.219500 3.506619 30 C 10.878664 9.433877 8.845514 2.835330 4.827854 31 C 14.595474 13.098783 12.549810 6.472218 1.157437 32 H 2.150196 2.100023 3.132844 8.591927 16.199971 33 H 2.148720 3.227015 2.129186 7.347697 14.522709 34 H 5.901503 4.282937 4.497266 4.112641 11.218531 35 H 7.489463 7.000090 6.616505 5.570146 11.041587 36 H 6.051551 4.899604 4.047392 2.564322 9.700977 37 H 10.040049 8.015982 8.055186 3.345969 7.735146 38 H 11.858470 9.959333 9.808194 4.102837 5.627018 39 H 13.962354 12.181607 11.889213 5.843237 3.487771 40 H 12.525925 11.279394 10.552211 4.848166 3.489210 41 H 10.104017 8.806795 8.111242 2.456367 5.644801 42 H 3.933978 3.308907 2.068321 4.953324 12.120239 43 H 4.151243 2.777631 2.083118 5.072070 12.368093 11 12 13 14 15 11 C 0.000000 12 C 2.092400 0.000000 13 C 3.481843 2.538983 0.000000 14 C 4.071932 3.612249 1.516190 0.000000 15 C 4.726598 4.146734 2.694153 1.565522 0.000000 16 C 5.125310 5.060780 3.899046 2.589938 1.479707 17 C 5.852910 5.748903 4.986516 3.820410 2.450929 18 C 6.420829 5.885509 5.302508 4.367423 2.817165 19 C 5.890645 4.971506 4.500839 3.879888 2.434227 20 C 4.951375 3.925945 3.174596 2.671135 1.469893 21 C 5.503548 4.802884 2.594450 1.468326 1.579392 22 C 6.624505 6.178643 3.870541 2.617721 2.687633 23 C 8.502328 8.398316 6.064406 4.790034 4.902079 24 C 8.809852 8.384263 6.022906 4.833756 4.743145 25 C 10.212649 9.656750 7.298526 6.185281 5.976237 26 C 11.293309 10.883439 8.495987 7.339603 7.186122 27 C 12.586230 12.073770 9.693278 8.585268 8.360015 28 C 12.905083 12.177401 9.855326 8.844181 8.512320 29 C 11.979957 11.102347 8.851379 7.920419 7.526071 30 C 10.615851 9.799335 7.525366 6.552556 6.200281 31 C 14.301841 13.512845 11.211492 10.236632 9.868129 32 H 1.080568 3.136639 4.464507 4.893445 5.507678 33 H 3.150446 1.079879 2.880436 4.054247 4.431542 34 H 5.196680 5.481971 4.174591 2.767029 2.219339 35 H 7.480081 6.934006 6.343482 5.373136 3.810919 36 H 5.977512 4.907318 2.751628 2.176290 2.208801 37 H 9.266947 9.315598 7.002468 5.729391 5.881256 38 H 11.217996 11.004135 8.615245 7.404669 7.355122 39 H 13.433868 13.014863 10.617242 9.482551 9.292984 40 H 12.410905 11.376347 9.220173 8.392806 7.927273 41 H 9.944712 8.983725 6.794707 5.918296 5.503515 42 H 4.148203 2.668094 1.085247 2.174294 2.903878 43 H 3.892538 3.181172 1.092797 2.117464 3.555532 16 17 18 19 20 16 C 0.000000 17 C 1.344025 0.000000 18 C 2.412100 1.447340 0.000000 19 C 2.768033 2.375132 1.347596 0.000000 20 C 2.437351 2.725151 2.347194 1.332156 0.000000 21 C 2.639481 3.740436 4.077266 3.654866 2.647902 22 C 3.120093 4.176514 4.704083 4.626688 3.881514 23 C 4.785362 5.665412 6.410010 6.688942 6.158735 24 C 4.866431 5.629422 6.073872 6.231632 5.778319 25 C 6.113608 6.703139 6.961342 7.138297 6.833669 26 C 7.163689 7.726289 8.094532 8.395068 8.124949 27 C 8.369193 8.830674 9.066124 9.361683 9.181779 28 C 8.666294 9.042281 9.055522 9.244772 9.137395 29 C 7.828431 8.192293 8.063956 8.125531 8.016821 30 C 6.525905 6.990432 6.958724 6.996580 6.786997 31 C 10.026385 10.330918 10.260784 10.452053 10.413501 32 H 5.674695 6.334937 7.028680 6.648810 5.809021 33 H 5.513729 6.107307 5.994113 4.904566 3.914401 34 H 1.081342 2.107775 3.395434 3.849165 3.427113 35 H 3.306530 2.183885 1.088531 2.159764 3.324204 36 H 3.478526 4.394359 4.396243 3.718898 2.719652 37 H 5.620020 6.449628 7.281593 7.661963 7.171517 38 H 7.199707 7.823647 8.373797 8.754088 8.433331 39 H 9.217611 9.671880 9.978134 10.340314 10.169345 40 H 8.331566 8.617007 8.311822 8.279296 8.236987 41 H 5.997409 6.450647 6.275853 6.165207 5.939911 42 H 4.302686 5.234430 5.254591 4.245477 2.946108 43 H 4.681986 5.872738 6.284486 5.531652 4.203667 21 22 23 24 25 21 C 0.000000 22 C 1.477244 0.000000 23 C 3.890013 2.424697 0.000000 24 C 3.615334 2.219686 1.365182 0.000000 25 C 4.863872 3.588241 2.539237 1.474589 0.000000 26 C 6.102662 4.727378 3.024333 2.507713 1.399355 27 C 7.282776 5.975584 4.406705 3.776975 2.419862 28 C 7.446781 6.306988 5.212047 4.269402 2.794937 29 C 6.477468 5.512145 4.953675 3.762120 2.419950 30 C 5.119036 4.128070 3.772813 2.484271 1.398545 31 C 8.822435 7.723024 6.622265 5.703203 4.228749 32 H 6.335109 7.344224 9.050098 9.480218 10.913730 33 H 5.012837 6.460051 8.788060 8.610939 9.787730 34 H 2.955911 3.079779 4.328203 4.707492 6.044142 35 H 4.916929 5.357986 6.828023 6.407869 7.115307 36 H 1.084765 2.124817 4.474685 3.906114 4.937090 37 H 4.931785 3.482986 1.079520 2.208568 2.944544 38 H 6.307094 4.853005 2.724846 2.737146 2.160387 39 H 8.228489 6.869869 5.065350 4.650504 3.402112 40 H 6.930907 6.143705 5.894720 4.629180 3.402338 41 H 4.456186 3.724904 4.038414 2.673248 2.143219 42 H 2.760378 4.149090 6.476706 6.206933 7.350170 43 H 3.056120 4.070744 6.034070 6.082069 7.353453 26 27 28 29 30 26 C 0.000000 27 C 1.383319 0.000000 28 C 2.406356 1.398421 0.000000 29 C 2.783112 2.420654 1.397380 0.000000 30 C 2.408785 2.783131 2.406331 1.384300 0.000000 31 C 3.717110 2.452575 1.433813 2.452814 3.718018 32 H 11.927886 13.249863 13.646813 12.779572 11.404796 33 H 11.075263 12.195588 12.176830 11.025478 9.777813 34 H 6.951993 8.229459 8.696920 7.998537 6.677269 35 H 8.184744 9.043278 8.964637 8.004405 7.025143 36 H 6.267803 7.326385 7.301418 6.202127 4.913313 37 H 2.912315 4.247980 5.289766 5.314803 4.315857 38 H 1.083703 2.128672 3.382115 3.866739 3.397267 39 H 2.144597 1.083733 2.154890 3.402397 3.866859 40 H 3.866967 3.402522 2.153805 1.083861 2.145812 41 H 3.386649 3.865612 3.390657 2.144082 1.082533 42 H 8.630108 9.737780 9.745103 8.638457 7.373128 43 H 8.478528 9.683121 9.906769 8.970500 7.657926 31 32 33 34 35 31 C 0.000000 32 H 15.057916 0.000000 33 H 13.463715 4.165758 0.000000 34 H 10.087796 5.612456 6.082001 0.000000 35 H 10.084377 8.055693 6.987709 4.187577 0.000000 36 H 8.615416 6.905338 4.886790 3.964937 5.169218 37 H 6.629222 9.735310 9.760641 5.037019 7.644362 38 H 4.579361 11.773835 11.296352 6.828357 8.515801 39 H 2.673220 14.054680 13.177691 8.998290 9.930855 40 H 2.673673 13.259123 11.199027 8.620722 8.196361 41 H 4.594154 10.785781 8.887862 6.295136 6.391638 42 H 11.047306 5.198203 2.576383 4.787861 6.241432 43 H 11.261488 4.796279 3.546987 4.770373 7.309557 36 37 38 39 40 36 H 0.000000 37 H 5.545410 0.000000 38 H 6.631409 2.243842 0.000000 39 H 8.330066 4.694795 2.451264 0.000000 40 H 6.510828 6.336616 4.950574 4.297234 0.000000 41 H 4.094506 4.789199 4.289470 4.949345 2.475966 42 H 2.497091 7.478875 8.880544 10.714626 8.884987 43 H 3.191473 6.906099 8.542610 10.567426 9.384826 41 42 43 41 H 0.000000 42 H 6.534867 0.000000 43 H 7.002408 1.775237 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3198145 0.0637396 0.0616082 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.1203960915 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-980.chk" B after Tr= -0.000147 0.000118 -0.000076 Rot= 1.000000 -0.000002 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= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2835 1699. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2468 2411. Error on total polarization charges = 0.00951 SCF Done: E(RCAM-B3LYP) = -1754.11767142 A.U. after 5 cycles NFock= 5 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 -0.000001252 -0.000000759 -0.000000289 2 9 0.000000827 0.000002019 -0.000000350 3 9 0.000001653 -0.000000128 0.000000484 4 8 0.000000102 0.000000278 -0.000001712 5 1 -0.000000586 0.000000202 0.000000691 6 7 0.000001238 0.000000364 0.000000023 7 7 -0.000000026 -0.000000061 -0.000000041 8 7 0.000000668 -0.000000471 0.000000509 9 7 -0.000000548 -0.000000072 0.000000070 10 7 -0.000000621 -0.000000230 0.000000273 11 6 -0.000000093 -0.000000758 0.000001037 12 6 0.000000530 -0.000000926 0.000000301 13 6 -0.000000168 -0.000000470 -0.000000104 14 6 -0.000001126 -0.000001737 0.000000232 15 6 0.000001689 0.000001112 0.000000566 16 6 -0.000000288 0.000001551 -0.000000224 17 6 0.000000589 -0.000000120 -0.000000307 18 6 0.000002046 0.000002549 0.000000286 19 6 0.000001775 0.000000458 0.000000350 20 6 0.000000118 -0.000000095 0.000000208 21 6 0.000000629 0.000000189 -0.000000406 22 6 -0.000000577 -0.000000198 0.000000294 23 6 -0.000000709 0.000000605 -0.000001286 24 6 -0.000000796 -0.000000009 0.000000113 25 6 -0.000000545 0.000000184 -0.000000260 26 6 -0.000000850 0.000000082 -0.000001220 27 6 -0.000001334 0.000000393 0.000000405 28 6 -0.000000733 -0.000000509 -0.000000007 29 6 -0.000000141 0.000000183 0.000000499 30 6 -0.000000357 -0.000001368 -0.000000318 31 6 -0.000000492 -0.000000540 -0.000000583 32 1 0.000000078 0.000000100 -0.000000048 33 1 0.000001253 -0.000000795 0.000001164 34 1 -0.000000138 0.000000749 -0.000000492 35 1 0.000001502 0.000001460 0.000000091 36 1 0.000000383 -0.000000567 0.000000749 37 1 -0.000001629 0.000000329 -0.000000783 38 1 -0.000001616 0.000000203 -0.000000686 39 1 -0.000001462 0.000000177 -0.000000672 40 1 0.000000218 -0.000000749 0.000000340 41 1 0.000000267 -0.000000429 0.000000079 42 1 0.000000441 -0.000000855 0.000000670 43 1 0.000000082 -0.000001341 0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002549 RMS 0.000000801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000993 RMS 0.000000233 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= -1.88D-10 DEPred=-2.19D-10 R= 8.57D-01 Trust test= 8.57D-01 RLast= 5.51D-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 0 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00093 0.00213 0.00283 0.00750 0.01063 Eigenvalues --- 0.01293 0.01459 0.01526 0.01661 0.01805 Eigenvalues --- 0.01862 0.01889 0.01965 0.02090 0.02099 Eigenvalues --- 0.02119 0.02170 0.02176 0.02206 0.02209 Eigenvalues --- 0.02227 0.02235 0.02239 0.02250 0.02367 Eigenvalues --- 0.02419 0.02461 0.02534 0.02568 0.02604 Eigenvalues --- 0.02828 0.03668 0.04287 0.05137 0.05363 Eigenvalues --- 0.05649 0.05741 0.06201 0.06529 0.07410 Eigenvalues --- 0.08473 0.08638 0.09188 0.10206 0.12484 Eigenvalues --- 0.13068 0.14742 0.15849 0.15943 0.15978 Eigenvalues --- 0.15998 0.16001 0.16008 0.16013 0.16151 Eigenvalues --- 0.16706 0.17729 0.18787 0.20302 0.21119 Eigenvalues --- 0.22046 0.22628 0.22845 0.22932 0.23813 Eigenvalues --- 0.23984 0.24108 0.24409 0.24516 0.25001 Eigenvalues --- 0.25114 0.25711 0.25933 0.26471 0.28377 Eigenvalues --- 0.29312 0.30002 0.30947 0.31960 0.32567 Eigenvalues --- 0.33263 0.33675 0.34426 0.35002 0.35126 Eigenvalues --- 0.35254 0.35324 0.35398 0.35423 0.35476 Eigenvalues --- 0.35537 0.35610 0.35767 0.35819 0.35975 Eigenvalues --- 0.36050 0.36411 0.36690 0.40428 0.42238 Eigenvalues --- 0.42759 0.43786 0.44627 0.46021 0.46534 Eigenvalues --- 0.46939 0.48015 0.48420 0.49399 0.49930 Eigenvalues --- 0.50542 0.51281 0.52092 0.52645 0.53694 Eigenvalues --- 0.55870 0.56433 0.58200 0.59536 0.61695 Eigenvalues --- 0.65056 0.66901 1.33752 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-3.32115369D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77298 0.22702 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004146 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29557 0.00000 -0.00000 0.00000 0.00000 3.29557 R2 3.24120 -0.00000 0.00000 -0.00000 -0.00000 3.24120 R3 2.54029 -0.00000 0.00000 -0.00000 -0.00000 2.54029 R4 2.55829 0.00000 -0.00000 0.00000 0.00000 2.55829 R5 1.85474 -0.00000 0.00000 -0.00000 -0.00000 1.85474 R6 2.60681 -0.00000 0.00000 -0.00000 -0.00000 2.60681 R7 2.55792 0.00000 -0.00000 0.00000 0.00000 2.55792 R8 2.49624 0.00000 0.00000 -0.00000 -0.00000 2.49624 R9 2.56060 -0.00000 0.00000 -0.00000 -0.00000 2.56060 R10 2.49280 -0.00000 0.00000 -0.00000 -0.00000 2.49279 R11 2.53195 -0.00000 -0.00000 0.00000 0.00000 2.53195 R12 2.74691 -0.00000 -0.00000 -0.00000 -0.00000 2.74691 R13 2.45478 0.00000 0.00000 -0.00000 -0.00000 2.45478 R14 2.60328 -0.00000 -0.00000 0.00000 0.00000 2.60328 R15 2.18724 0.00000 -0.00000 0.00000 0.00000 2.18724 R16 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R17 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R18 2.86518 -0.00000 -0.00000 0.00000 0.00000 2.86518 R19 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R20 2.06509 0.00000 0.00000 0.00000 0.00000 2.06509 R21 2.95841 -0.00000 0.00000 -0.00000 -0.00000 2.95841 R22 2.77473 0.00000 0.00000 0.00000 0.00000 2.77473 R23 2.79624 0.00000 0.00000 0.00000 0.00000 2.79624 R24 2.77770 -0.00000 0.00000 -0.00000 0.00000 2.77770 R25 2.98462 0.00000 -0.00000 -0.00000 -0.00000 2.98461 R26 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73508 0.00000 -0.00000 0.00000 0.00000 2.73508 R29 2.54659 -0.00000 -0.00000 -0.00000 -0.00000 2.54658 R30 2.05703 -0.00000 0.00000 -0.00000 -0.00000 2.05703 R31 2.51741 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-4.419008D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.719748 5.281714 7.311782 2 9 0 -1.128774 7.884131 3.769911 3 9 0 3.828338 9.716990 3.940565 4 8 0 3.138036 5.679894 4.877291 5 1 0 3.379422 5.430010 3.959355 6 7 0 5.331488 7.395643 0.972590 7 7 0 4.505890 5.995436 2.525113 8 7 0 5.001346 7.111106 3.113204 9 7 0 2.013781 7.548702 8.470640 10 7 0 -0.436321 9.368640 15.443583 11 6 0 4.724156 6.216583 1.243100 12 6 0 5.483721 7.931688 2.170254 13 6 0 4.931723 7.264509 4.557009 14 6 0 3.526727 6.991191 5.057123 15 6 0 2.378575 8.046065 4.916248 16 6 0 1.041239 7.522761 4.559567 17 6 0 0.086281 8.351836 4.104492 18 6 0 0.279098 9.783027 4.200998 19 6 0 1.554876 10.216779 4.184836 20 6 0 2.587683 9.397963 4.378444 21 6 0 3.032897 7.619443 6.288957 22 6 0 2.283406 6.931348 7.359956 23 6 0 1.079195 5.486017 8.889676 24 6 0 1.328089 6.745129 9.354874 25 6 0 0.941332 7.293280 10.668024 26 6 0 0.251667 6.520059 11.608601 27 6 0 -0.104817 7.048510 12.836294 28 6 0 0.226611 8.371406 13.145622 29 6 0 0.915504 9.153904 12.215142 30 6 0 1.266910 8.614866 10.989483 31 6 0 -0.140296 8.923358 14.417057 32 1 0 4.435285 5.502946 0.484877 33 1 0 5.925284 8.890700 2.397094 34 1 0 0.835680 6.468154 4.681427 35 1 0 -0.580315 10.402348 4.451494 36 1 0 3.638365 8.424949 6.690560 37 1 0 0.566358 4.672228 9.379685 38 1 0 -0.012499 5.492832 11.386264 39 1 0 -0.638880 6.441525 13.557974 40 1 0 1.172176 10.179202 12.455220 41 1 0 1.800404 9.214591 10.263128 42 1 0 5.272305 8.263599 4.809167 43 1 0 5.593304 6.530932 5.024321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.237509 0.000000 3 F 5.956755 5.287859 0.000000 4 O 2.845493 4.928551 4.201442 0.000000 5 H 3.743697 5.136383 4.310462 0.981486 0.000000 6 N 7.595967 7.056812 4.056722 4.796011 4.073701 7 N 5.584280 6.071748 4.038880 2.739222 1.909369 8 N 5.634147 6.213470 2.975081 2.938077 2.484491 9 N 2.562936 5.664364 5.340006 4.203397 5.167738 10 N 9.352956 11.788040 12.273063 11.748591 12.726358 11 C 6.835887 6.589558 4.509064 4.001395 3.131302 12 C 6.901099 6.803400 3.010249 4.230941 3.726574 13 C 4.673011 6.142726 2.759008 2.414726 2.476332 14 C 3.357226 4.912021 2.961023 1.379463 1.914178 15 C 3.716755 3.693482 2.417801 2.485370 2.959912 16 C 3.613495 2.337327 3.600795 2.809567 3.194834 17 C 4.730810 1.344266 3.986667 4.129129 4.404873 18 C 5.658114 2.402862 3.559394 5.046444 5.349687 19 C 5.844642 3.579859 2.340531 4.854814 5.127668 20 C 5.128477 4.058824 1.353787 3.791539 4.067817 21 C 2.869758 4.871874 3.247672 2.401188 3.215702 22 C 1.743939 5.043728 4.673205 2.908635 3.875481 23 C 1.715168 6.069438 7.067717 4.513939 5.440794 24 C 2.543464 6.206877 6.663178 4.945643 5.920230 25 C 3.989573 7.226231 7.711542 6.400087 7.377147 26 C 4.706529 8.075356 9.044983 7.372078 8.335587 27 C 6.080365 9.162209 10.085856 8.702582 9.672616 28 C 6.768260 9.485698 9.975776 9.169838 10.147882 29 C 6.299492 8.781419 8.790352 8.417389 9.385962 30 C 4.984019 7.641695 7.580424 7.033780 8.001794 31 C 8.197943 10.743314 11.231063 10.595973 11.573911 32 H 7.350491 6.886235 5.483460 4.583390 3.632102 33 H 7.407123 7.256552 2.731711 4.922338 4.571483 34 H 3.017943 2.587457 4.478819 2.441426 2.840731 35 H 6.300193 2.665855 4.490767 6.025696 6.375411 36 H 3.734559 5.616787 3.044328 3.327702 4.061551 37 H 2.444996 6.682766 8.103960 5.282089 6.153660 38 H 4.432455 8.060597 9.382642 7.233781 8.165050 39 H 6.776667 9.905922 11.098616 9.497338 10.454827 40 H 7.123214 9.273421 8.931304 9.029584 9.980305 41 H 4.917771 7.246522 6.658808 6.579558 7.520233 42 H 5.270235 6.495988 2.225277 3.351907 3.512039 43 H 4.668775 6.970726 3.800079 2.602734 2.692110 6 7 8 9 10 6 N 0.000000 7 N 2.247781 0.000000 8 N 2.184533 1.355009 0.000000 9 N 8.200692 6.631179 6.149728 0.000000 10 N 15.702546 14.236953 13.663928 7.611643 0.000000 11 C 1.353591 1.319130 2.091482 7.833135 15.434368 12 C 1.320954 2.197988 1.339849 7.202918 14.604554 13 C 3.609026 2.433205 1.453600 4.889954 12.319121 14 C 4.483766 2.891603 2.442888 3.775171 11.368226 15 C 4.969425 3.801063 3.317235 3.607512 10.977140 16 C 5.593639 4.298318 4.236022 4.030261 11.137874 17 C 6.183471 5.251667 5.165262 4.839786 11.396577 18 C 6.453592 5.917787 5.533722 5.121638 11.272943 19 C 5.704396 5.411369 4.761487 5.069255 11.464885 20 C 4.810155 4.323372 3.557571 4.527161 11.470952 21 C 5.796323 4.355873 3.770756 2.409013 9.944966 22 C 7.092589 5.402877 5.045237 1.299015 8.870306 23 C 9.187433 7.246338 7.168809 2.302979 7.766932 24 C 9.311985 7.570079 7.251566 1.377597 6.860636 25 C 10.643561 8.983178 8.578590 2.458432 5.386187 26 C 11.819304 10.044073 9.750926 3.742987 4.826472 27 C 13.054554 11.344075 10.982500 4.878277 3.505831 28 C 13.236109 11.694130 11.181943 5.072108 2.591251 29 C 12.206038 10.805714 10.183928 4.219500 3.506619 30 C 10.878669 9.433873 8.845511 2.835329 4.827854 31 C 14.595479 13.098783 12.549814 6.472218 1.157438 32 H 2.150196 2.100022 3.132843 8.591927 16.199969 33 H 2.148721 3.227015 2.129185 7.347706 14.522718 34 H 5.901525 4.282942 4.497275 4.112619 11.218502 35 H 7.489490 7.000094 6.616513 5.570113 11.041526 36 H 6.051555 4.899601 4.047392 2.564325 9.700980 37 H 10.040055 8.015981 8.055187 3.345968 7.735148 38 H 11.858478 9.959340 9.808210 4.102838 5.627019 39 H 13.962361 12.181613 11.889227 5.843238 3.487772 40 H 12.525928 11.279388 10.552205 4.848166 3.489209 41 H 10.104020 8.806787 8.111232 2.456365 5.644801 42 H 3.933977 3.308907 2.068321 4.953326 12.120244 43 H 4.151241 2.777637 2.083119 5.072076 12.368103 11 12 13 14 15 11 C 0.000000 12 C 2.092400 0.000000 13 C 3.481843 2.538982 0.000000 14 C 4.071932 3.612254 1.516190 0.000000 15 C 4.726603 4.146746 2.694150 1.565522 0.000000 16 C 5.125323 5.060799 3.899047 2.589939 1.479709 17 C 5.852927 5.748927 4.986518 3.820410 2.450930 18 C 6.420842 5.885531 5.302508 4.367424 2.817166 19 C 5.890647 4.971520 4.500834 3.879885 2.434224 20 C 4.951371 3.925952 3.174591 2.671135 1.469894 21 C 5.503548 4.802889 2.594448 1.468326 1.579389 22 C 6.624506 6.178649 3.870541 2.617722 2.687630 23 C 8.502329 8.398321 6.064405 4.790034 4.902077 24 C 8.809854 8.384269 6.022910 4.833758 4.743137 25 C 10.212651 9.656757 7.298531 6.185284 5.976226 26 C 11.293311 10.883450 8.496004 7.339608 7.186098 27 C 12.586232 12.073780 9.693294 8.585272 8.359993 28 C 12.905085 12.177408 9.855332 8.844183 8.512308 29 C 11.979958 11.102350 8.851374 7.920419 7.526070 30 C 10.615851 9.799338 7.525359 6.552555 6.200283 31 C 14.301841 13.512852 11.211498 10.236634 9.868116 32 H 1.080568 3.136638 4.464506 4.893443 5.507682 33 H 3.150446 1.079879 2.880433 4.054254 4.431557 34 H 5.196694 5.481990 4.174593 2.767029 2.219340 35 H 7.480096 6.934029 6.343479 5.373135 3.810919 36 H 5.977512 4.907323 2.751624 2.176291 2.208802 37 H 9.266949 9.315602 7.002467 5.729390 5.881256 38 H 11.217999 11.004149 8.615271 7.404676 7.355089 39 H 13.433871 13.014876 10.617264 9.482557 9.292955 40 H 12.410905 11.376347 9.220161 8.392805 7.927280 41 H 9.944711 8.983723 6.794687 5.918292 5.503531 42 H 4.148202 2.668094 1.085247 2.174293 2.903870 43 H 3.892540 3.181167 1.092797 2.117464 3.555529 16 17 18 19 20 16 C 0.000000 17 C 1.344025 0.000000 18 C 2.412101 1.447342 0.000000 19 C 2.768029 2.375130 1.347594 0.000000 20 C 2.437351 2.725151 2.347195 1.332155 0.000000 21 C 2.639477 3.740432 4.077263 3.654863 2.647905 22 C 3.120085 4.176505 4.704076 4.626684 3.881518 23 C 4.785354 5.665402 6.410003 6.688939 6.158739 24 C 4.866412 5.629397 6.073849 6.231620 5.778318 25 C 6.113582 6.703104 6.961309 7.138278 6.833665 26 C 7.163638 7.726215 8.094460 8.395021 8.124928 27 C 8.369144 8.830603 9.066053 9.361637 9.181759 28 C 8.666265 9.042240 9.055480 9.244748 9.137389 29 C 7.828426 8.192286 8.063951 8.125534 8.016830 30 C 6.525905 6.990434 6.958728 6.996590 6.787010 31 C 10.026355 10.330874 10.260740 10.452028 10.413494 32 H 5.674707 6.334952 7.028693 6.648810 5.809015 33 H 5.513751 6.107336 5.994142 4.904588 3.914415 34 H 1.081342 2.107774 3.395435 3.849161 3.427112 35 H 3.306530 2.183887 1.088531 2.159764 3.324205 36 H 3.478526 4.394360 4.396245 3.718903 2.719663 37 H 5.620017 6.449624 7.281592 7.661963 7.171522 38 H 7.199636 7.823545 8.373700 8.754022 8.433299 39 H 9.217549 9.671787 9.978042 10.340253 10.169317 40 H 8.331576 8.617024 8.311843 8.279319 8.237008 41 H 5.997435 6.450687 6.275899 6.165249 5.939944 42 H 4.302681 5.234425 5.254583 4.245466 2.946098 43 H 4.681989 5.872741 6.284486 5.531646 4.203662 21 22 23 24 25 21 C 0.000000 22 C 1.477245 0.000000 23 C 3.890013 2.424696 0.000000 24 C 3.615335 2.219686 1.365181 0.000000 25 C 4.863873 3.588241 2.539237 1.474589 0.000000 26 C 6.102664 4.727378 3.024334 2.507713 1.399354 27 C 7.282777 5.975585 4.406706 3.776976 2.419863 28 C 7.446781 6.306988 5.212048 4.269402 2.794937 29 C 6.477468 5.512144 4.953676 3.762120 2.419951 30 C 5.119035 4.128070 3.772813 2.484271 1.398545 31 C 8.822435 7.723024 6.622266 5.703203 4.228749 32 H 6.335108 7.344224 9.050098 9.480218 10.913729 33 H 5.012843 6.460057 8.788065 8.610946 9.787739 34 H 2.955906 3.079769 4.328192 4.707471 6.044116 35 H 4.916923 5.357975 6.828011 6.407839 7.115262 36 H 1.084766 2.124817 4.474683 3.906115 4.937092 37 H 4.931785 3.482985 1.079520 2.208568 2.944544 38 H 6.307096 4.853006 2.724847 2.737146 2.160387 39 H 8.228491 6.869870 5.065351 4.650505 3.402112 40 H 6.930906 6.143704 5.894721 4.629180 3.402339 41 H 4.456184 3.724902 4.038413 2.673247 2.143218 42 H 2.760373 4.149088 6.476704 6.206935 7.350174 43 H 3.056115 4.070743 6.034070 6.082075 7.353462 26 27 28 29 30 26 C 0.000000 27 C 1.383320 0.000000 28 C 2.406356 1.398421 0.000000 29 C 2.783112 2.420654 1.397380 0.000000 30 C 2.408785 2.783131 2.406331 1.384300 0.000000 31 C 3.717110 2.452575 1.433813 2.452814 3.718018 32 H 11.927884 13.249860 13.646811 12.779572 11.404797 33 H 11.075276 12.195601 12.176839 11.025481 9.777816 34 H 6.951942 8.229411 8.696891 7.998529 6.677267 35 H 8.184653 9.043185 8.964581 8.004393 7.025143 36 H 6.267811 7.326393 7.301421 6.202124 4.913308 37 H 2.912315 4.247981 5.289766 5.314804 4.315857 38 H 1.083703 2.128672 3.382115 3.866739 3.397266 39 H 2.144598 1.083733 2.154890 3.402397 3.866859 40 H 3.866967 3.402522 2.153804 1.083861 2.145812 41 H 3.386649 3.865612 3.390657 2.144082 1.082533 42 H 8.630124 9.737795 9.745108 8.638450 7.373119 43 H 8.478558 9.683150 9.906779 8.970490 7.657912 31 32 33 34 35 31 C 0.000000 32 H 15.057915 0.000000 33 H 13.463723 4.165759 0.000000 34 H 10.087767 5.612470 6.082021 0.000000 35 H 10.084318 8.055708 6.987737 4.187577 0.000000 36 H 8.615418 6.905338 4.886797 3.964935 5.169215 37 H 6.629222 9.735312 9.760645 5.037014 7.644358 38 H 4.579360 11.773832 11.296370 6.828286 8.515679 39 H 2.673219 14.054677 13.177707 8.998229 9.930737 40 H 2.673673 13.259124 11.199026 8.620729 8.196381 41 H 4.594155 10.785782 8.887859 6.295156 6.391688 42 H 11.047311 5.198201 2.576380 4.787858 6.241422 43 H 11.261499 4.796282 3.546976 4.770378 7.309553 36 37 38 39 40 36 H 0.000000 37 H 5.545407 0.000000 38 H 6.631422 2.243842 0.000000 39 H 8.330076 4.694797 2.451264 0.000000 40 H 6.510821 6.336616 4.950574 4.297234 0.000000 41 H 4.094493 4.789197 4.289469 4.949345 2.475967 42 H 2.497085 7.478872 8.880569 10.714649 8.884972 43 H 3.191464 6.906096 8.542658 10.567467 9.384802 41 42 43 41 H 0.000000 42 H 6.534843 0.000000 43 H 7.002372 1.775237 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3198151 0.0637397 0.0616083 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.1206834690 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-980.chk" B after Tr= 0.000067 -0.000051 0.000034 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 578. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 1029 315. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 578. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2419 2254. Error on total polarization charges = 0.00951 SCF Done: E(RCAM-B3LYP) = -1754.11767142 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001197 -0.000000242 -0.000000387 2 9 0.000000587 0.000001880 -0.000000397 3 9 0.000001636 -0.000000020 0.000000501 4 8 -0.000000310 0.000000182 -0.000000741 5 1 -0.000000468 -0.000000275 0.000000097 6 7 0.000001055 -0.000000010 -0.000000007 7 7 0.000000174 0.000000036 -0.000000165 8 7 0.000000699 -0.000000287 0.000000611 9 7 -0.000000315 -0.000000348 -0.000000042 10 7 -0.000000195 -0.000001026 -0.000001355 11 6 -0.000000097 -0.000000782 0.000000606 12 6 0.000000627 -0.000000906 0.000000810 13 6 -0.000000192 -0.000000537 0.000000152 14 6 -0.000000712 -0.000000835 0.000000175 15 6 0.000001200 0.000000541 -0.000000032 16 6 -0.000000099 0.000001276 -0.000000142 17 6 0.000000920 0.000001015 -0.000000176 18 6 0.000001629 0.000001436 0.000000170 19 6 0.000001365 0.000001161 0.000000193 20 6 0.000000578 -0.000000082 0.000000645 21 6 0.000000571 -0.000000324 0.000000147 22 6 -0.000000532 0.000000008 0.000000055 23 6 -0.000000847 0.000000411 -0.000000931 24 6 -0.000000884 0.000000081 -0.000000061 25 6 -0.000000611 0.000000085 -0.000000238 26 6 -0.000000975 0.000000145 -0.000001005 27 6 -0.000001177 0.000000385 0.000000003 28 6 -0.000000767 -0.000000588 -0.000000045 29 6 -0.000000182 -0.000000115 0.000000374 30 6 -0.000000259 -0.000001103 -0.000000199 31 6 -0.000000860 0.000000432 0.000001123 32 1 0.000000096 0.000000183 -0.000000142 33 1 0.000001218 -0.000000798 0.000000941 34 1 -0.000000106 0.000000861 -0.000000497 35 1 0.000001667 0.000001557 0.000000096 36 1 0.000000423 -0.000000494 0.000000520 37 1 -0.000001655 0.000000193 -0.000000746 38 1 -0.000001578 0.000000075 -0.000000680 39 1 -0.000001449 0.000000077 -0.000000617 40 1 0.000000206 -0.000000628 0.000000314 41 1 0.000000211 -0.000000367 0.000000105 42 1 0.000000594 -0.000000938 0.000000651 43 1 0.000000011 -0.000001318 0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001880 RMS 0.000000727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001465 RMS 0.000000165 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 27 DE= -3.82D-11 DEPred=-4.42D-11 R= 8.64D-01 Trust test= 8.64D-01 RLast= 1.71D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 0 1 1 1 0 1 0 Eigenvalues --- 0.00073 0.00220 0.00290 0.00667 0.01061 Eigenvalues --- 0.01289 0.01456 0.01527 0.01669 0.01805 Eigenvalues --- 0.01861 0.01889 0.01967 0.02084 0.02099 Eigenvalues --- 0.02119 0.02170 0.02177 0.02206 0.02210 Eigenvalues --- 0.02232 0.02238 0.02239 0.02273 0.02380 Eigenvalues --- 0.02421 0.02456 0.02535 0.02577 0.02606 Eigenvalues --- 0.02842 0.03705 0.04255 0.05236 0.05383 Eigenvalues --- 0.05659 0.05743 0.06224 0.06543 0.07428 Eigenvalues --- 0.08480 0.08674 0.09231 0.10199 0.12526 Eigenvalues --- 0.13090 0.14702 0.15830 0.15890 0.15980 Eigenvalues --- 0.16000 0.16002 0.16012 0.16031 0.16126 Eigenvalues --- 0.16632 0.17764 0.19050 0.20207 0.21126 Eigenvalues --- 0.22037 0.22475 0.22843 0.22925 0.23827 Eigenvalues --- 0.23979 0.24136 0.24402 0.24506 0.25006 Eigenvalues --- 0.25102 0.25779 0.25964 0.26530 0.28093 Eigenvalues --- 0.29503 0.30004 0.30889 0.31856 0.32575 Eigenvalues --- 0.33246 0.33716 0.34464 0.35002 0.35130 Eigenvalues --- 0.35268 0.35323 0.35402 0.35411 0.35477 Eigenvalues --- 0.35516 0.35623 0.35797 0.35812 0.35874 Eigenvalues --- 0.35985 0.36209 0.36665 0.40475 0.42193 Eigenvalues --- 0.42759 0.43922 0.44965 0.46028 0.46636 Eigenvalues --- 0.46940 0.48014 0.48347 0.49282 0.49958 Eigenvalues --- 0.50404 0.51285 0.52235 0.52517 0.53450 Eigenvalues --- 0.55825 0.56394 0.56687 0.58756 0.60926 Eigenvalues --- 0.64998 0.67016 1.44977 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.42804997D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37415 0.62585 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003171 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29557 0.00000 -0.00000 0.00000 0.00000 3.29557 R2 3.24120 -0.00000 0.00000 -0.00000 -0.00000 3.24120 R3 2.54029 0.00000 0.00000 -0.00000 -0.00000 2.54029 R4 2.55829 0.00000 -0.00000 0.00000 0.00000 2.55829 R5 1.85474 -0.00000 0.00000 -0.00000 -0.00000 1.85474 R6 2.60681 -0.00000 0.00000 -0.00000 -0.00000 2.60681 R7 2.55792 0.00000 -0.00000 0.00000 0.00000 2.55792 R8 2.49624 0.00000 0.00000 -0.00000 0.00000 2.49624 R9 2.56060 -0.00000 0.00000 -0.00000 0.00000 2.56060 R10 2.49279 -0.00000 0.00000 -0.00000 -0.00000 2.49279 R11 2.53195 -0.00000 -0.00000 -0.00000 -0.00000 2.53195 R12 2.74691 -0.00000 0.00000 -0.00000 -0.00000 2.74691 R13 2.45478 -0.00000 0.00000 -0.00000 -0.00000 2.45478 R14 2.60328 -0.00000 -0.00000 0.00000 -0.00000 2.60328 R15 2.18724 -0.00000 -0.00000 0.00000 -0.00000 2.18724 R16 2.04198 0.00000 0.00000 0.00000 0.00000 2.04198 R17 2.04068 0.00000 -0.00000 0.00000 0.00000 2.04068 R18 2.86518 -0.00000 -0.00000 0.00000 0.00000 2.86518 R19 2.05082 0.00000 -0.00000 0.00000 0.00000 2.05082 R20 2.06509 0.00000 -0.00000 0.00000 0.00000 2.06509 R21 2.95841 0.00000 0.00000 0.00000 0.00000 2.95841 R22 2.77473 -0.00000 -0.00000 0.00000 -0.00000 2.77473 R23 2.79624 0.00000 -0.00000 0.00000 -0.00000 2.79624 R24 2.77770 0.00000 -0.00000 -0.00000 -0.00000 2.77770 R25 2.98461 0.00000 0.00000 -0.00000 -0.00000 2.98461 R26 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73508 0.00000 -0.00000 0.00000 0.00000 2.73508 R29 2.54658 -0.00000 0.00000 -0.00000 0.00000 2.54658 R30 2.05703 -0.00000 0.00000 -0.00000 -0.00000 2.05703 R31 2.51741 0.00000 0.00000 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1.79671 -0.00000 0.00000 -0.00000 -0.00000 1.79671 A4 1.79596 0.00000 0.00000 0.00000 0.00000 1.79596 A5 1.90759 -0.00000 -0.00000 -0.00000 -0.00000 1.90759 A6 2.09494 -0.00000 -0.00000 -0.00000 -0.00000 2.09493 A7 2.28054 0.00000 0.00000 0.00000 0.00000 2.28054 A8 1.95509 0.00000 0.00000 -0.00000 0.00000 1.95509 A9 1.99818 -0.00000 -0.00000 0.00000 -0.00000 1.99818 A10 2.15915 -0.00000 -0.00000 0.00000 -0.00000 2.15915 A11 2.12586 0.00000 0.00000 -0.00000 0.00000 2.12586 A12 1.92630 0.00000 -0.00000 0.00000 0.00000 1.92630 A13 2.21175 0.00000 -0.00000 0.00000 0.00000 2.21175 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93156 0.00000 -0.00000 0.00000 0.00000 1.93156 A16 1.88905 0.00000 0.00000 0.00000 0.00000 1.88905 A17 1.90171 -0.00000 -0.00000 -0.00000 -0.00000 1.90171 A18 1.96073 -0.00000 0.00000 -0.00000 -0.00000 1.96073 A19 1.87438 0.00000 -0.00000 0.00000 0.00000 1.87438 A20 1.90566 0.00000 -0.00000 0.00000 0.00000 1.90566 A21 1.97085 -0.00000 -0.00000 0.00000 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0.00000 2.12049 A59 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A60 2.07417 -0.00000 0.00000 -0.00000 -0.00000 2.07417 A61 2.10884 0.00000 -0.00000 0.00000 0.00000 2.10884 A62 2.10133 -0.00000 0.00000 0.00000 0.00000 2.10133 A63 2.07302 -0.00000 0.00000 -0.00000 -0.00000 2.07302 A64 2.09050 0.00000 0.00000 -0.00000 0.00000 2.09050 A65 2.09906 0.00000 -0.00000 0.00000 0.00000 2.09906 A66 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A67 2.09357 -0.00000 -0.00000 -0.00000 -0.00000 2.09357 A68 2.09401 0.00000 0.00000 -0.00000 0.00000 2.09401 A69 2.09561 0.00000 -0.00000 0.00000 0.00000 2.09561 A70 2.09054 -0.00000 0.00000 -0.00000 -0.00000 2.09054 A71 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A72 2.09943 0.00000 -0.00000 0.00000 0.00000 2.09943 A73 2.10875 0.00000 -0.00000 0.00000 0.00000 2.10875 A74 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A75 2.09840 -0.00000 -0.00000 -0.00000 -0.00000 2.09840 A76 3.14141 -0.00000 -0.00000 0.00000 -0.00000 3.14140 A77 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-0.00000 0.00000 -0.00000 0.00000 0.00040 D92 -3.14060 0.00000 0.00001 0.00000 0.00001 -3.14059 D93 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D94 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 D95 -0.00008 -0.00000 -0.00000 -0.00000 -0.00000 -0.00008 D96 -3.14157 0.00000 -0.00000 0.00000 -0.00000 -3.14158 D97 -0.00041 0.00000 -0.00000 0.00000 -0.00000 -0.00041 D98 3.14154 0.00000 0.00000 -0.00000 0.00000 3.14154 D99 3.14059 -0.00000 -0.00000 0.00000 -0.00000 3.14059 D100 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D103 3.14134 -0.00000 -0.00000 0.00000 -0.00000 3.14134 D104 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D105 0.00020 -0.00000 0.00000 -0.00000 0.00000 0.00020 D106 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D107 3.14147 -0.00000 -0.00000 0.00000 0.00000 3.14147 D108 -0.00037 -0.00000 -0.00000 0.00000 -0.00000 -0.00037 D109 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D112 -0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.728720D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.719749 5.281708 7.311780 2 9 0 -1.128770 7.884168 3.769925 3 9 0 3.828358 9.716988 3.940578 4 8 0 3.138025 5.679892 4.877282 5 1 0 3.379413 5.430006 3.959347 6 7 0 5.331476 7.395638 0.972585 7 7 0 4.505888 5.995425 2.525108 8 7 0 5.001344 7.111096 3.113200 9 7 0 2.013785 7.548696 8.470640 10 7 0 -0.436343 9.368647 15.443570 11 6 0 4.724148 6.216576 1.243095 12 6 0 5.483713 7.931681 2.170250 13 6 0 4.931724 7.264495 4.557006 14 6 0 3.526726 6.991184 5.057121 15 6 0 2.378583 8.046069 4.916254 16 6 0 1.041241 7.522778 4.559575 17 6 0 0.086289 8.351862 4.104505 18 6 0 0.279119 9.783051 4.201015 19 6 0 1.554900 10.216794 4.184852 20 6 0 2.587701 9.397968 4.378456 21 6 0 3.032905 7.619435 6.288958 22 6 0 2.283410 6.931342 7.359956 23 6 0 1.079195 5.486013 8.889674 24 6 0 1.328091 6.745124 9.354873 25 6 0 0.941331 7.293276 10.668022 26 6 0 0.251712 6.520039 11.608620 27 6 0 -0.104776 7.048494 12.836311 28 6 0 0.226600 8.371408 13.145615 29 6 0 0.915448 9.153921 12.215114 30 6 0 1.266860 8.614879 10.989458 31 6 0 -0.140312 8.923363 14.417047 32 1 0 4.435275 5.502941 0.484872 33 1 0 5.925275 8.890693 2.397091 34 1 0 0.835674 6.468172 4.681431 35 1 0 -0.580289 10.402379 4.451515 36 1 0 3.638380 8.424934 6.690565 37 1 0 0.566352 4.672225 9.379681 38 1 0 -0.012410 5.492797 11.386304 39 1 0 -0.638803 6.441496 13.558008 40 1 0 1.172081 10.179233 12.455174 41 1 0 1.800319 9.214617 10.263087 42 1 0 5.272312 8.263582 4.809167 43 1 0 5.593301 6.530912 5.024314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.237519 0.000000 3 F 5.956756 5.287860 0.000000 4 O 2.845495 4.928551 4.201443 0.000000 5 H 3.743700 5.136390 4.310466 0.981486 0.000000 6 N 7.595964 7.056809 4.056724 4.796006 4.073697 7 N 5.584281 6.071762 4.038890 2.739221 1.909368 8 N 5.634146 6.213472 2.975085 2.938075 2.484489 9 N 2.562937 5.664355 5.340002 4.203399 5.167741 10 N 9.352957 11.788008 12.273053 11.748594 12.726361 11 C 6.835886 6.589566 4.509073 4.001391 3.131299 12 C 6.901095 6.803392 3.010246 4.230937 3.726570 13 C 4.673009 6.142725 2.759007 2.414726 2.476331 14 C 3.357226 4.912020 2.961023 1.379463 1.914180 15 C 3.716759 3.693482 2.417801 2.485371 2.959918 16 C 3.613503 2.337327 3.600796 2.809568 3.194842 17 C 4.730819 1.344266 3.986668 4.129129 4.404881 18 C 5.658124 2.402862 3.559394 5.046444 5.349694 19 C 5.844650 3.579859 2.340531 4.854815 5.127674 20 C 5.128482 4.058824 1.353788 3.791540 4.067822 21 C 2.869758 4.871874 3.247671 2.401189 3.215704 22 C 1.743940 5.043726 4.673204 2.908636 3.875484 23 C 1.715167 6.069439 7.067716 4.513941 5.440797 24 C 2.543464 6.206870 6.663176 4.945645 5.920233 25 C 3.989573 7.226217 7.711537 6.400089 7.377149 26 C 4.706530 8.075377 9.044984 7.372080 8.335590 27 C 6.080367 9.162220 10.085855 8.702584 9.672619 28 C 6.768261 9.485673 9.975768 9.169841 10.147886 29 C 6.299492 8.781362 8.790337 8.417393 9.385965 30 C 4.984019 7.641638 7.580410 7.033783 8.001797 31 C 8.197944 10.743285 11.231054 10.595976 11.573914 32 H 7.350491 6.886249 5.483471 4.583387 3.632099 33 H 7.407118 7.256536 2.731698 4.922332 4.571478 34 H 3.017950 2.587457 4.478819 2.441426 2.840739 35 H 6.300203 2.665855 4.490766 6.025697 6.375418 36 H 3.734558 5.616786 3.044326 3.327703 4.061552 37 H 2.444996 6.682768 8.103959 5.282091 6.153663 38 H 4.432457 8.060654 9.382650 7.233782 8.165053 39 H 6.776668 9.905955 11.098618 9.497340 10.454829 40 H 7.123215 9.273338 8.931283 9.029588 9.980308 41 H 4.917771 7.246434 6.658786 6.579562 7.520236 42 H 5.270233 6.495986 2.225273 3.351907 3.512038 43 H 4.668771 6.970727 3.800078 2.602736 2.692109 6 7 8 9 10 6 N 0.000000 7 N 2.247781 0.000000 8 N 2.184533 1.355009 0.000000 9 N 8.200690 6.631181 6.149728 0.000000 10 N 15.702544 14.236956 13.663931 7.611643 0.000000 11 C 1.353591 1.319130 2.091482 7.833136 15.434368 12 C 1.320954 2.197988 1.339849 7.202915 14.604553 13 C 3.609026 2.433204 1.453600 4.889955 12.319126 14 C 4.483763 2.891605 2.442888 3.775172 11.368227 15 C 4.969423 3.801072 3.317236 3.607508 10.977131 16 C 5.593637 4.298330 4.236024 4.030253 11.137856 17 C 6.183468 5.251680 5.165264 4.839778 11.396552 18 C 6.453589 5.917799 5.533724 5.121631 11.272917 19 C 5.704394 5.411380 4.761490 5.069251 11.464865 20 C 4.810154 4.323382 3.557574 4.527157 11.470939 21 C 5.796321 4.355875 3.770756 2.409013 9.944966 22 C 7.092587 5.402879 5.045237 1.299015 8.870306 23 C 9.187430 7.246339 7.168808 2.302979 7.766933 24 C 9.311983 7.570082 7.251566 1.377597 6.860636 25 C 10.643559 8.983180 8.578591 2.458432 5.386187 26 C 11.819302 10.044073 9.750923 3.742987 4.826472 27 C 13.054552 11.344077 10.982498 4.878277 3.505831 28 C 13.236107 11.694133 11.181946 5.072108 2.591250 29 C 12.206036 10.805719 10.183934 4.219500 3.506619 30 C 10.878667 9.433878 8.845517 2.835329 4.827855 31 C 14.595477 13.098786 12.549816 6.472218 1.157438 32 H 2.150196 2.100022 3.132844 8.591928 16.199970 33 H 2.148721 3.227015 2.129185 7.347700 14.522714 34 H 5.901522 4.282953 4.497277 4.112612 11.218485 35 H 7.489487 7.000106 6.616515 5.570107 11.041494 36 H 6.051555 4.899603 4.047392 2.564326 9.700982 37 H 10.040052 8.015982 8.055186 3.345968 7.735149 38 H 11.858476 9.959339 9.808204 4.102838 5.627019 39 H 13.962359 12.181613 11.889223 5.843238 3.487771 40 H 12.525926 11.279394 10.552213 4.848166 3.489210 41 H 10.104017 8.806793 8.111241 2.456365 5.644802 42 H 3.933978 3.308907 2.068321 4.953327 12.120249 43 H 4.151242 2.777632 2.083118 5.072078 12.368114 11 12 13 14 15 11 C 0.000000 12 C 2.092400 0.000000 13 C 3.481842 2.538982 0.000000 14 C 4.071932 3.612251 1.516190 0.000000 15 C 4.726608 4.146740 2.694150 1.565522 0.000000 16 C 5.125330 5.060793 3.899047 2.589938 1.479709 17 C 5.852935 5.748920 4.986518 3.820410 2.450930 18 C 6.420850 5.885522 5.302507 4.367424 2.817166 19 C 5.890655 4.971513 4.500834 3.879886 2.434225 20 C 4.951379 3.925947 3.174591 2.671135 1.469893 21 C 5.503549 4.802886 2.594447 1.468326 1.579389 22 C 6.624506 6.178646 3.870541 2.617722 2.687630 23 C 8.502328 8.398318 6.064404 4.790033 4.902078 24 C 8.809854 8.384267 6.022911 4.833759 4.743135 25 C 10.212651 9.656755 7.298533 6.185284 5.976221 26 C 11.293311 10.883445 8.495998 7.339607 7.186105 27 C 12.586233 12.073777 9.693290 8.585272 8.359996 28 C 12.905085 12.177406 9.855336 8.844184 8.512300 29 C 11.979958 11.102351 8.851385 7.920421 7.526051 30 C 10.615851 9.799338 7.525371 6.552557 6.200264 31 C 14.301842 13.512850 11.211503 10.236635 9.868107 32 H 1.080568 3.136639 4.464506 4.893444 5.507689 33 H 3.150446 1.079879 2.880433 4.054248 4.431545 34 H 5.196700 5.481984 4.174593 2.767028 2.219340 35 H 7.480104 6.934020 6.343479 5.373136 3.810919 36 H 5.977513 4.907321 2.751623 2.176292 2.208802 37 H 9.266948 9.315599 7.002466 5.729390 5.881257 38 H 11.218000 11.004143 8.615259 7.404674 7.355106 39 H 13.433872 13.014871 10.617256 9.482556 9.292964 40 H 12.410905 11.376349 9.220178 8.392807 7.927254 41 H 9.944711 8.983725 6.794706 5.918295 5.503500 42 H 4.148203 2.668095 1.085247 2.174293 2.903868 43 H 3.892538 3.181170 1.092797 2.117465 3.555529 16 17 18 19 20 16 C 0.000000 17 C 1.344025 0.000000 18 C 2.412101 1.447342 0.000000 19 C 2.768029 2.375131 1.347594 0.000000 20 C 2.437351 2.725151 2.347195 1.332155 0.000000 21 C 2.639476 3.740432 4.077264 3.654865 2.647906 22 C 3.120083 4.176504 4.704077 4.626685 3.881518 23 C 4.785354 5.665404 6.410007 6.688942 6.158740 24 C 4.866407 5.629392 6.073846 6.231618 5.778315 25 C 6.113573 6.703093 6.961299 7.138271 6.833659 26 C 7.163650 7.726233 8.094480 8.395035 8.124936 27 C 8.369150 8.830612 9.066064 9.361645 9.181763 28 C 8.666250 9.042220 9.055460 9.244733 9.137379 29 C 7.828392 8.192239 8.063901 8.125497 8.016807 30 C 6.525870 6.990386 6.958679 6.996553 6.786987 31 C 10.026338 10.330851 10.260716 10.452010 10.413482 32 H 5.674717 6.334965 7.028706 6.648822 5.809025 33 H 5.513738 6.107320 5.994124 4.904570 3.914401 34 H 1.081342 2.107774 3.395435 3.849162 3.427112 35 H 3.306530 2.183887 1.088531 2.159764 3.324205 36 H 3.478525 4.394360 4.396245 3.718904 2.719663 37 H 5.620018 6.449626 7.281595 7.661966 7.171523 38 H 7.199669 7.823592 8.373747 8.754057 8.433318 39 H 9.217566 9.671813 9.978070 10.340273 10.169327 40 H 8.331528 8.616955 8.311768 8.279263 8.236973 41 H 5.997380 6.450610 6.275817 6.165187 5.939904 42 H 4.302680 5.234423 5.254580 4.245464 2.946096 43 H 4.681990 5.872741 6.284486 5.531646 4.203662 21 22 23 24 25 21 C 0.000000 22 C 1.477245 0.000000 23 C 3.890013 2.424696 0.000000 24 C 3.615335 2.219686 1.365181 0.000000 25 C 4.863873 3.588241 2.539237 1.474589 0.000000 26 C 6.102664 4.727378 3.024335 2.507713 1.399354 27 C 7.282777 5.975585 4.406708 3.776976 2.419863 28 C 7.446781 6.306988 5.212049 4.269403 2.794937 29 C 6.477468 5.512144 4.953676 3.762120 2.419951 30 C 5.119035 4.128069 3.772813 2.484271 1.398544 31 C 8.822435 7.723024 6.622267 5.703204 4.228750 32 H 6.335110 7.344225 9.050098 9.480219 10.913730 33 H 5.012836 6.460052 8.788059 8.610941 9.787734 34 H 2.955905 3.079766 4.328192 4.707466 6.044107 35 H 4.916925 5.357975 6.828016 6.407835 7.115252 36 H 1.084766 2.124817 4.474681 3.906116 4.937093 37 H 4.931784 3.482985 1.079520 2.208567 2.944544 38 H 6.307096 4.853007 2.724849 2.737147 2.160387 39 H 8.228491 6.869870 5.065353 4.650505 3.402113 40 H 6.930906 6.143704 5.894721 4.629180 3.402339 41 H 4.456183 3.724901 4.038412 2.673246 2.143218 42 H 2.760372 4.149088 6.476702 6.206936 7.350175 43 H 3.056114 4.070743 6.034068 6.082076 7.353466 26 27 28 29 30 26 C 0.000000 27 C 1.383320 0.000000 28 C 2.406356 1.398421 0.000000 29 C 2.783112 2.420654 1.397380 0.000000 30 C 2.408784 2.783131 2.406332 1.384301 0.000000 31 C 3.717110 2.452574 1.433813 2.452814 3.718019 32 H 11.927886 13.249863 13.646812 12.779570 11.404795 33 H 11.075268 12.195594 12.176835 11.025480 9.777815 34 H 6.951952 8.229416 8.696877 7.998499 6.677235 35 H 8.184677 9.043200 8.964557 8.004333 7.025084 36 H 6.267807 7.326391 7.301423 6.202130 4.913315 37 H 2.912316 4.247983 5.289768 5.314804 4.315856 38 H 1.083703 2.128672 3.382115 3.866739 3.397266 39 H 2.144598 1.083733 2.154890 3.402397 3.866858 40 H 3.866967 3.402522 2.153804 1.083861 2.145812 41 H 3.386648 3.865612 3.390658 2.144082 1.082533 42 H 8.630117 9.737790 9.745112 8.638461 7.373131 43 H 8.478547 9.683143 9.906787 8.970512 7.657934 31 32 33 34 35 31 C 0.000000 32 H 15.057915 0.000000 33 H 13.463720 4.165759 0.000000 34 H 10.087751 5.612478 6.082010 0.000000 35 H 10.084289 8.055721 6.987719 4.187577 0.000000 36 H 8.615420 6.905340 4.886792 3.964933 5.169217 37 H 6.629223 9.735312 9.760640 5.037014 7.644362 38 H 4.579360 11.773837 11.296360 6.828317 8.515737 39 H 2.673219 14.054681 13.177699 8.998244 9.930772 40 H 2.673674 13.259121 11.199028 8.620686 8.196289 41 H 4.594155 10.785779 8.887861 6.295107 6.391591 42 H 11.047315 5.198202 2.576381 4.787856 6.241419 43 H 11.261508 4.796278 3.546981 4.770379 7.309553 36 37 38 39 40 36 H 0.000000 37 H 5.545406 0.000000 38 H 6.631414 2.243845 0.000000 39 H 8.330071 4.694799 2.451264 0.000000 40 H 6.510831 6.336616 4.950574 4.297234 0.000000 41 H 4.094506 4.789196 4.289469 4.949345 2.475968 42 H 2.497084 7.478871 8.880556 10.714639 8.884990 43 H 3.191462 6.906095 8.542634 10.567452 9.384834 41 42 43 41 H 0.000000 42 H 6.534864 0.000000 43 H 7.002408 1.775237 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3198152 0.0637398 0.0616083 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.1207869513 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-980.chk" B after Tr= -0.000033 0.000027 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2233 186. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 2000 1914. Error on total polarization charges = 0.00951 SCF Done: E(RCAM-B3LYP) = -1754.11767142 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 -0.000001124 -0.000000027 -0.000000432 2 9 0.000000501 0.000001889 -0.000000436 3 9 0.000001478 -0.000000073 0.000000517 4 8 -0.000000487 0.000000156 -0.000000327 5 1 -0.000000396 -0.000000108 -0.000000038 6 7 0.000000951 -0.000000178 0.000000178 7 7 0.000000100 -0.000000157 -0.000000091 8 7 0.000000521 -0.000000369 0.000000460 9 7 -0.000000378 -0.000000286 -0.000000177 10 7 -0.000000297 -0.000000799 -0.000000889 11 6 0.000000073 -0.000000409 0.000000401 12 6 0.000000779 -0.000000822 0.000000710 13 6 -0.000000035 -0.000000622 0.000000347 14 6 -0.000000577 -0.000000615 0.000000135 15 6 0.000000977 0.000000387 -0.000000060 16 6 0.000000059 0.000001058 -0.000000172 17 6 0.000000995 0.000001335 -0.000000155 18 6 0.000001512 0.000001251 0.000000128 19 6 0.000001278 0.000001039 0.000000242 20 6 0.000000910 0.000000051 0.000000596 21 6 0.000000468 -0.000000374 0.000000297 22 6 -0.000000412 0.000000038 -0.000000029 23 6 -0.000001002 0.000000258 -0.000000703 24 6 -0.000000787 -0.000000020 -0.000000150 25 6 -0.000000675 -0.000000032 -0.000000217 26 6 -0.000001085 0.000000084 -0.000000710 27 6 -0.000001131 0.000000221 -0.000000270 28 6 -0.000000681 -0.000000454 -0.000000096 29 6 -0.000000161 -0.000000298 0.000000251 30 6 -0.000000230 -0.000000672 -0.000000040 31 6 -0.000000770 0.000000169 0.000000608 32 1 0.000000103 0.000000181 -0.000000100 33 1 0.000001218 -0.000000813 0.000000845 34 1 -0.000000095 0.000000913 -0.000000465 35 1 0.000001669 0.000001592 0.000000094 36 1 0.000000439 -0.000000625 0.000000413 37 1 -0.000001657 0.000000197 -0.000000738 38 1 -0.000001607 0.000000104 -0.000000705 39 1 -0.000001496 0.000000054 -0.000000637 40 1 0.000000261 -0.000000594 0.000000306 41 1 0.000000227 -0.000000391 0.000000181 42 1 0.000000617 -0.000000997 0.000000613 43 1 -0.000000054 -0.000001242 0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001889 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 0.000000939 RMS 0.000000098 Search for a local minimum. Step number 28 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 28 DE= -3.27D-11 DEPred=-2.73D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.05D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00083 0.00211 0.00285 0.00584 0.01060 Eigenvalues --- 0.01291 0.01457 0.01526 0.01671 0.01804 Eigenvalues --- 0.01861 0.01888 0.01958 0.02080 0.02100 Eigenvalues --- 0.02119 0.02170 0.02177 0.02205 0.02210 Eigenvalues --- 0.02231 0.02237 0.02240 0.02271 0.02386 Eigenvalues --- 0.02423 0.02458 0.02535 0.02581 0.02605 Eigenvalues --- 0.02846 0.03723 0.04121 0.05305 0.05401 Eigenvalues --- 0.05662 0.05745 0.06252 0.06531 0.07447 Eigenvalues --- 0.08545 0.08645 0.09220 0.10170 0.12498 Eigenvalues --- 0.13030 0.14581 0.15816 0.15881 0.15978 Eigenvalues --- 0.16000 0.16002 0.16012 0.16022 0.16114 Eigenvalues --- 0.16650 0.17761 0.19094 0.20136 0.21153 Eigenvalues --- 0.22028 0.22462 0.22852 0.22923 0.23841 Eigenvalues --- 0.23986 0.24148 0.24399 0.24451 0.25002 Eigenvalues --- 0.25076 0.25755 0.25952 0.26599 0.27944 Eigenvalues --- 0.29343 0.29978 0.30769 0.31828 0.32568 Eigenvalues --- 0.33239 0.33673 0.34422 0.35006 0.35127 Eigenvalues --- 0.35263 0.35322 0.35374 0.35407 0.35475 Eigenvalues --- 0.35487 0.35621 0.35742 0.35819 0.35833 Eigenvalues --- 0.35981 0.36215 0.36674 0.40462 0.42179 Eigenvalues --- 0.42759 0.44140 0.44986 0.46039 0.46532 Eigenvalues --- 0.46968 0.47959 0.48272 0.49250 0.49897 Eigenvalues --- 0.50319 0.51087 0.51958 0.52302 0.53662 Eigenvalues --- 0.55044 0.56370 0.56752 0.58675 0.60865 Eigenvalues --- 0.65006 0.67162 1.40578 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-5.40688567D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66346 0.33654 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000985 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29557 0.00000 -0.00000 0.00000 0.00000 3.29557 R2 3.24120 -0.00000 0.00000 -0.00000 -0.00000 3.24120 R3 2.54029 0.00000 0.00000 -0.00000 0.00000 2.54029 R4 2.55829 0.00000 -0.00000 0.00000 0.00000 2.55829 R5 1.85474 -0.00000 0.00000 -0.00000 -0.00000 1.85474 R6 2.60681 -0.00000 0.00000 -0.00000 -0.00000 2.60681 R7 2.55792 0.00000 -0.00000 0.00000 0.00000 2.55792 R8 2.49624 0.00000 -0.00000 0.00000 0.00000 2.49624 R9 2.56060 0.00000 -0.00000 0.00000 0.00000 2.56060 R10 2.49279 -0.00000 0.00000 -0.00000 -0.00000 2.49279 R11 2.53195 -0.00000 0.00000 -0.00000 -0.00000 2.53195 R12 2.74691 -0.00000 0.00000 -0.00000 -0.00000 2.74691 R13 2.45478 -0.00000 0.00000 -0.00000 -0.00000 2.45478 R14 2.60328 -0.00000 0.00000 -0.00000 -0.00000 2.60328 R15 2.18724 -0.00000 0.00000 -0.00000 -0.00000 2.18724 R16 2.04198 0.00000 -0.00000 0.00000 0.00000 2.04198 R17 2.04068 0.00000 -0.00000 0.00000 0.00000 2.04068 R18 2.86518 -0.00000 -0.00000 -0.00000 -0.00000 2.86518 R19 2.05082 -0.00000 -0.00000 0.00000 -0.00000 2.05082 R20 2.06509 0.00000 -0.00000 0.00000 0.00000 2.06509 R21 2.95841 0.00000 -0.00000 0.00000 0.00000 2.95841 R22 2.77473 -0.00000 0.00000 -0.00000 -0.00000 2.77473 R23 2.79624 0.00000 0.00000 0.00000 0.00000 2.79624 R24 2.77770 0.00000 0.00000 -0.00000 -0.00000 2.77770 R25 2.98461 0.00000 0.00000 -0.00000 -0.00000 2.98461 R26 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73508 0.00000 -0.00000 0.00000 0.00000 2.73508 R29 2.54658 -0.00000 -0.00000 -0.00000 -0.00000 2.54658 R30 2.05703 -0.00000 0.00000 -0.00000 -0.00000 2.05703 R31 2.51741 0.00000 -0.00000 0.00000 0.00000 2.51741 R32 2.79159 -0.00000 -0.00000 0.00000 0.00000 2.79159 R33 2.04991 0.00000 -0.00000 0.00000 0.00000 2.04991 R34 2.57982 0.00000 0.00000 -0.00000 -0.00000 2.57982 R35 2.04000 0.00000 -0.00000 0.00000 0.00000 2.04000 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R38 2.64287 -0.00000 0.00000 -0.00000 -0.00000 2.64287 R39 2.61410 0.00000 -0.00000 0.00000 0.00000 2.61410 R40 2.04790 0.00000 -0.00000 0.00000 0.00000 2.04790 R41 2.64263 -0.00000 0.00000 -0.00000 -0.00000 2.64263 R42 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R43 2.64066 -0.00000 -0.00000 -0.00000 -0.00000 2.64066 R44 2.70951 -0.00000 -0.00000 -0.00000 -0.00000 2.70951 R45 2.61595 0.00000 -0.00000 0.00000 0.00000 2.61595 R46 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R47 2.04569 0.00000 -0.00000 0.00000 0.00000 2.04569 A1 1.55341 -0.00000 0.00000 -0.00000 -0.00000 1.55341 A2 1.86988 0.00000 -0.00000 0.00000 0.00000 1.86988 A3 1.79671 -0.00000 0.00000 -0.00000 -0.00000 1.79671 A4 1.79596 0.00000 -0.00000 0.00000 0.00000 1.79596 A5 1.90759 -0.00000 0.00000 -0.00000 -0.00000 1.90759 A6 2.09493 0.00000 0.00000 -0.00000 -0.00000 2.09493 A7 2.28054 0.00000 -0.00000 0.00000 0.00000 2.28054 A8 1.95509 0.00000 -0.00000 0.00000 0.00000 1.95509 A9 1.99818 -0.00000 0.00000 -0.00000 -0.00000 1.99818 A10 2.15915 -0.00000 0.00000 -0.00000 -0.00000 2.15915 A11 2.12586 0.00000 -0.00000 0.00000 0.00000 2.12586 A12 1.92630 0.00000 -0.00000 0.00000 0.00000 1.92630 A13 2.21175 -0.00000 -0.00000 0.00000 0.00000 2.21175 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93156 0.00000 -0.00000 0.00000 0.00000 1.93156 A16 1.88905 -0.00000 -0.00000 0.00000 0.00000 1.88905 A17 1.90171 -0.00000 0.00000 -0.00000 -0.00000 1.90171 A18 1.96073 -0.00000 0.00000 -0.00000 -0.00000 1.96073 A19 1.87438 0.00000 -0.00000 0.00000 0.00000 1.87438 A20 1.90566 0.00000 -0.00000 -0.00000 -0.00000 1.90566 A21 1.97085 0.00000 -0.00000 0.00000 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0.00000 2.12049 A59 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A60 2.07417 -0.00000 0.00000 -0.00000 -0.00000 2.07417 A61 2.10884 0.00000 -0.00000 0.00000 0.00000 2.10884 A62 2.10133 0.00000 -0.00000 0.00000 0.00000 2.10133 A63 2.07302 -0.00000 0.00000 -0.00000 -0.00000 2.07302 A64 2.09050 0.00000 -0.00000 0.00000 0.00000 2.09050 A65 2.09906 -0.00000 -0.00000 -0.00000 -0.00000 2.09906 A66 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A67 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A68 2.09401 0.00000 -0.00000 0.00000 -0.00000 2.09401 A69 2.09561 -0.00000 -0.00000 0.00000 0.00000 2.09561 A70 2.09054 -0.00000 0.00000 -0.00000 -0.00000 2.09054 A71 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A72 2.09943 0.00000 -0.00000 0.00000 0.00000 2.09943 A73 2.10875 0.00000 -0.00000 0.00000 0.00000 2.10875 A74 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A75 2.09840 -0.00000 0.00000 -0.00000 0.00000 2.09840 A76 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 A77 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0.00000 0.00000 3.04964 D55 -2.50708 0.00000 0.00000 0.00000 0.00000 -2.50707 D56 0.49818 -0.00000 0.00000 0.00000 0.00000 0.49819 D57 1.20735 0.00000 0.00000 0.00000 0.00000 1.20736 D58 -2.07057 0.00000 0.00000 0.00000 0.00000 -2.07057 D59 -0.21056 -0.00000 0.00000 -0.00000 -0.00000 -0.21056 D60 -2.56404 -0.00000 -0.00000 -0.00000 -0.00000 -2.56404 D61 2.31460 -0.00000 0.00000 -0.00000 -0.00000 2.31460 D62 -0.03888 -0.00000 -0.00000 -0.00000 -0.00000 -0.03888 D63 3.13411 0.00000 0.00000 0.00000 0.00000 3.13411 D64 -0.20307 -0.00000 0.00000 -0.00000 0.00000 -0.20307 D65 -0.02194 0.00000 -0.00000 0.00000 0.00000 -0.02193 D66 2.92408 0.00000 -0.00000 0.00000 0.00000 2.92408 D67 -2.84461 -0.00000 0.00000 0.00000 0.00000 -2.84461 D68 0.47832 -0.00000 0.00000 -0.00000 -0.00000 0.47832 D69 0.48858 0.00000 0.00000 0.00000 0.00000 0.48858 D70 -2.47167 0.00000 0.00000 0.00000 0.00000 -2.47167 D71 -0.26095 -0.00000 0.00000 -0.00000 -0.00000 -0.26095 D72 2.68648 -0.00000 0.00000 -0.00000 -0.00000 2.68648 D73 2.75805 0.00000 -0.00000 -0.00000 -0.00000 2.75805 D74 -0.24238 0.00000 -0.00000 -0.00000 -0.00000 -0.24238 D75 -0.09832 0.00000 -0.00000 0.00001 0.00001 -0.09831 D76 3.01676 0.00000 -0.00000 0.00001 0.00001 3.01676 D77 1.23906 0.00000 -0.00000 0.00001 0.00001 1.23907 D78 -1.92905 0.00000 -0.00000 0.00001 0.00001 -1.92904 D79 -2.69403 0.00000 -0.00000 0.00001 0.00001 -2.69402 D80 0.42105 0.00000 -0.00000 0.00001 0.00001 0.42105 D81 0.00583 -0.00000 0.00000 -0.00000 -0.00000 0.00583 D82 -3.13555 -0.00000 0.00000 0.00000 0.00000 -3.13555 D83 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14086 D84 -0.00052 0.00000 -0.00000 0.00000 -0.00000 -0.00052 D85 -3.13418 -0.00000 -0.00002 -0.00000 -0.00002 -3.13419 D86 0.00743 -0.00000 -0.00002 -0.00000 -0.00002 0.00741 D87 0.00720 -0.00000 -0.00002 -0.00000 -0.00002 0.00718 D88 -3.13438 -0.00000 -0.00002 -0.00000 -0.00002 -3.13440 D89 -3.14119 -0.00000 -0.00000 -0.00000 -0.00000 -3.14119 D90 0.00101 -0.00000 -0.00000 -0.00000 -0.00000 0.00101 D91 0.00040 0.00000 -0.00000 -0.00000 -0.00000 0.00039 D92 -3.14059 -0.00000 -0.00000 0.00000 -0.00000 -3.14059 D93 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D94 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D95 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D96 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D97 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D98 3.14154 0.00000 -0.00000 0.00000 0.00000 3.14154 D99 3.14059 -0.00000 0.00000 -0.00000 0.00000 3.14059 D100 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14116 0.00000 0.00000 -0.00000 0.00000 -3.14116 D103 3.14134 -0.00000 0.00000 -0.00000 0.00000 3.14134 D104 0.00008 -0.00000 0.00000 -0.00000 0.00000 0.00008 D105 0.00020 0.00000 -0.00000 -0.00000 -0.00000 0.00020 D106 3.14155 0.00000 -0.00000 -0.00000 -0.00000 3.14155 D107 3.14147 0.00000 -0.00000 -0.00000 -0.00000 3.14147 D108 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 D109 -0.00022 -0.00000 -0.00000 0.00000 -0.00000 -0.00022 D110 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D112 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-8.207232D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.719759 5.281704 7.311783 2 9 0 -1.128773 7.884164 3.769934 3 9 0 3.828351 9.716991 3.940574 4 8 0 3.138027 5.679892 4.877279 5 1 0 3.379418 5.430006 3.959346 6 7 0 5.331475 7.395638 0.972583 7 7 0 4.505894 5.995424 2.525109 8 7 0 5.001345 7.111097 3.113199 9 7 0 2.013785 7.548695 8.470638 10 7 0 -0.436345 9.368649 15.443567 11 6 0 4.724153 6.216573 1.243095 12 6 0 5.483708 7.931683 2.170247 13 6 0 4.931723 7.264499 4.557004 14 6 0 3.526726 6.991184 5.057119 15 6 0 2.378582 8.046069 4.916255 16 6 0 1.041240 7.522777 4.559578 17 6 0 0.086286 8.351860 4.104512 18 6 0 0.279114 9.783049 4.201024 19 6 0 1.554894 10.216794 4.184858 20 6 0 2.587696 9.397969 4.378458 21 6 0 3.032907 7.619434 6.288958 22 6 0 2.283413 6.931340 7.359956 23 6 0 1.079203 5.486010 8.889676 24 6 0 1.328093 6.745123 9.354873 25 6 0 0.941331 7.293276 10.668020 26 6 0 0.251697 6.520046 11.608612 27 6 0 -0.104792 7.048501 12.836303 28 6 0 0.226598 8.371410 13.145612 29 6 0 0.915462 9.153917 12.215117 30 6 0 1.266874 8.614875 10.989462 31 6 0 -0.140314 8.923365 14.417044 32 1 0 4.435284 5.502934 0.484873 33 1 0 5.925265 8.890698 2.397086 34 1 0 0.835676 6.468170 4.681433 35 1 0 -0.580294 10.402375 4.451527 36 1 0 3.638382 8.424933 6.690565 37 1 0 0.566365 4.672220 9.379685 38 1 0 -0.012438 5.492808 11.386291 39 1 0 -0.638830 6.441508 13.557995 40 1 0 1.172105 10.179225 12.455182 41 1 0 1.800344 9.214607 10.263095 42 1 0 5.272308 8.263587 4.809163 43 1 0 5.593303 6.530919 5.024313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.237521 0.000000 3 F 5.956760 5.287859 0.000000 4 O 2.845496 4.928551 4.201444 0.000000 5 H 3.743702 5.136396 4.310468 0.981486 0.000000 6 N 7.595964 7.056815 4.056726 4.796004 4.073694 7 N 5.584282 6.071772 4.038894 2.739220 1.909367 8 N 5.634146 6.213476 2.975087 2.938075 2.484488 9 N 2.562937 5.664347 5.340003 4.203400 5.167742 10 N 9.352957 11.787996 12.273053 11.748596 12.726362 11 C 6.835887 6.589577 4.509077 4.001390 3.131297 12 C 6.901095 6.803394 3.010247 4.230935 3.726567 13 C 4.673008 6.142725 2.759009 2.414726 2.476330 14 C 3.357226 4.912020 2.961025 1.379463 1.914180 15 C 3.716762 3.693482 2.417801 2.485371 2.959922 16 C 3.613506 2.337327 3.600796 2.809568 3.194847 17 C 4.730822 1.344266 3.986667 4.129129 4.404886 18 C 5.658126 2.402862 3.559394 5.046444 5.349699 19 C 5.844652 3.579859 2.340531 4.854816 5.127679 20 C 5.128484 4.058824 1.353788 3.791541 4.067826 21 C 2.869758 4.871873 3.247673 2.401189 3.215705 22 C 1.743940 5.043723 4.673206 2.908637 3.875485 23 C 1.715167 6.069437 7.067718 4.513943 5.440799 24 C 2.543464 6.206863 6.663177 4.945647 5.920235 25 C 3.989573 7.226207 7.711538 6.400091 7.377151 26 C 4.706530 8.075357 9.044983 7.372082 8.335592 27 C 6.080367 9.162200 10.085854 8.702587 9.672622 28 C 6.768262 9.485661 9.975768 9.169842 10.147887 29 C 6.299493 8.781360 8.790338 8.417393 9.385966 30 C 4.984019 7.641638 7.580412 7.033784 8.001798 31 C 8.197944 10.743274 11.231054 10.595978 11.573916 32 H 7.350492 6.886263 5.483476 4.583386 3.632098 33 H 7.407116 7.256534 2.731695 4.922330 4.571475 34 H 3.017954 2.587457 4.478818 2.441425 2.840743 35 H 6.300204 2.665855 4.490766 6.025697 6.375423 36 H 3.734557 5.616786 3.044331 3.327703 4.061553 37 H 2.444996 6.682768 8.103962 5.282093 6.153664 38 H 4.432457 8.060625 9.382648 7.233786 8.165056 39 H 6.776669 9.905929 11.098616 9.497343 10.454832 40 H 7.123215 9.273342 8.931285 9.029588 9.980308 41 H 4.917770 7.246444 6.658790 6.579561 7.520235 42 H 5.270232 6.495984 2.225273 3.351907 3.512038 43 H 4.668769 6.970728 3.800079 2.602738 2.692108 6 7 8 9 10 6 N 0.000000 7 N 2.247781 0.000000 8 N 2.184533 1.355009 0.000000 9 N 8.200690 6.631183 6.149729 0.000000 10 N 15.702544 14.236957 13.663930 7.611643 0.000000 11 C 1.353591 1.319130 2.091482 7.833136 15.434369 12 C 1.320954 2.197988 1.339849 7.202915 14.604552 13 C 3.609026 2.433204 1.453600 4.889955 12.319126 14 C 4.483764 2.891606 2.442889 3.775172 11.368227 15 C 4.969425 3.801077 3.317238 3.607505 10.977127 16 C 5.593640 4.298337 4.236026 4.030249 11.137851 17 C 6.183473 5.251689 5.165268 4.839771 11.396542 18 C 6.453597 5.917809 5.533729 5.121623 11.272905 19 C 5.704401 5.411390 4.761495 5.069245 11.464856 20 C 4.810159 4.323390 3.557578 4.527154 11.470934 21 C 5.796321 4.355877 3.770756 2.409013 9.944965 22 C 7.092587 5.402880 5.045237 1.299015 8.870306 23 C 9.187430 7.246340 7.168808 2.302978 7.766934 24 C 9.311983 7.570083 7.251566 1.377597 6.860636 25 C 10.643559 8.983181 8.578591 2.458432 5.386187 26 C 11.819303 10.044076 9.750925 3.742987 4.826471 27 C 13.054553 11.344079 10.982500 4.878277 3.505830 28 C 13.236107 11.694134 11.181946 5.072108 2.591250 29 C 12.206035 10.805719 10.183932 4.219499 3.506619 30 C 10.878666 9.433878 8.845515 2.835328 4.827855 31 C 14.595477 13.098787 12.549816 6.472218 1.157438 32 H 2.150197 2.100022 3.132844 8.591929 16.199971 33 H 2.148721 3.227014 2.129184 7.347699 14.522712 34 H 5.901523 4.282957 4.497278 4.112609 11.218482 35 H 7.489495 7.000116 6.616519 5.570097 11.041478 36 H 6.051556 4.899604 4.047392 2.564326 9.700982 37 H 10.040052 8.015983 8.055186 3.345968 7.735149 38 H 11.858477 9.959342 9.808207 4.102839 5.627018 39 H 13.962360 12.181616 11.889226 5.843238 3.487770 40 H 12.525925 11.279393 10.552210 4.848165 3.489210 41 H 10.104017 8.806792 8.111238 2.456364 5.644802 42 H 3.933979 3.308907 2.068321 4.953326 12.120249 43 H 4.151242 2.777631 2.083118 5.072078 12.368113 11 12 13 14 15 11 C 0.000000 12 C 2.092400 0.000000 13 C 3.481842 2.538983 0.000000 14 C 4.071933 3.612250 1.516190 0.000000 15 C 4.726612 4.146740 2.694149 1.565522 0.000000 16 C 5.125336 5.060794 3.899047 2.589938 1.479709 17 C 5.852945 5.748921 4.986518 3.820410 2.450930 18 C 6.420862 5.885526 5.302507 4.367424 2.817166 19 C 5.890666 4.971516 4.500835 3.879887 2.434225 20 C 4.951386 3.925949 3.174591 2.671136 1.469893 21 C 5.503550 4.802885 2.594445 1.468326 1.579389 22 C 6.624507 6.178646 3.870541 2.617722 2.687629 23 C 8.502329 8.398317 6.064404 4.790033 4.902078 24 C 8.809854 8.384266 6.022911 4.833759 4.743134 25 C 10.212652 9.656755 7.298533 6.185284 5.976219 26 C 11.293312 10.883446 8.496001 7.339608 7.186100 27 C 12.586234 12.073777 9.693293 8.585273 8.359991 28 C 12.905086 12.177406 9.855336 8.844184 8.512297 29 C 11.979958 11.102349 8.851382 7.920420 7.526050 30 C 10.615851 9.799337 7.525367 6.552556 6.200264 31 C 14.301842 13.512850 11.211503 10.236635 9.868104 32 H 1.080568 3.136639 4.464506 4.893445 5.507695 33 H 3.150447 1.079879 2.880433 4.054247 4.431542 34 H 5.196703 5.481983 4.174592 2.767027 2.219340 35 H 7.480116 6.934024 6.343479 5.373135 3.810918 36 H 5.977515 4.907321 2.751622 2.176292 2.208802 37 H 9.266948 9.315598 7.002465 5.729390 5.881258 38 H 11.218001 11.004145 8.615264 7.404676 7.355099 39 H 13.433873 13.014873 10.617260 9.482557 9.292957 40 H 12.410905 11.376347 9.220172 8.392805 7.927254 41 H 9.944711 8.983722 6.794699 5.918293 5.503502 42 H 4.148203 2.668095 1.085247 2.174293 2.903865 43 H 3.892537 3.181171 1.092797 2.117465 3.555529 16 17 18 19 20 16 C 0.000000 17 C 1.344024 0.000000 18 C 2.412101 1.447343 0.000000 19 C 2.768029 2.375131 1.347594 0.000000 20 C 2.437350 2.725150 2.347195 1.332155 0.000000 21 C 2.639476 3.740431 4.077263 3.654865 2.647906 22 C 3.120081 4.176501 4.704074 4.626683 3.881517 23 C 4.785354 5.665402 6.410004 6.688941 6.158740 24 C 4.866404 5.629386 6.073838 6.231613 5.778313 25 C 6.113569 6.703085 6.961289 7.138265 6.833656 26 C 7.163639 7.726217 8.094461 8.395022 8.124929 27 C 8.369140 8.830596 9.066045 9.361632 9.181756 28 C 8.666245 9.042210 9.055448 9.244725 9.137374 29 C 7.828392 8.192237 8.063897 8.125494 8.016805 30 C 6.525871 6.990386 6.958677 6.996552 6.786986 31 C 10.026333 10.330841 10.260704 10.452001 10.413477 32 H 5.674726 6.334978 7.028720 6.648835 5.809034 33 H 5.513735 6.107317 5.994122 4.904569 3.914399 34 H 1.081342 2.107774 3.395435 3.849162 3.427111 35 H 3.306529 2.183887 1.088531 2.159764 3.324205 36 H 3.478525 4.394360 4.396245 3.718906 2.719665 37 H 5.620019 6.449626 7.281594 7.661966 7.171524 38 H 7.199654 7.823569 8.373723 8.754040 8.433309 39 H 9.217553 9.671793 9.978047 10.340257 10.169318 40 H 8.331531 8.616958 8.311770 8.279264 8.236974 41 H 5.997386 6.450619 6.275825 6.165192 5.939908 42 H 4.302677 5.234420 5.254578 4.245462 2.946094 43 H 4.681990 5.872742 6.284485 5.531646 4.203662 21 22 23 24 25 21 C 0.000000 22 C 1.477245 0.000000 23 C 3.890013 2.424695 0.000000 24 C 3.615335 2.219686 1.365181 0.000000 25 C 4.863873 3.588240 2.539237 1.474589 0.000000 26 C 6.102664 4.727379 3.024336 2.507713 1.399354 27 C 7.282777 5.975585 4.406709 3.776976 2.419863 28 C 7.446781 6.306988 5.212049 4.269403 2.794938 29 C 6.477467 5.512144 4.953677 3.762120 2.419951 30 C 5.119034 4.128069 3.772813 2.484270 1.398544 31 C 8.822435 7.723024 6.622267 5.703204 4.228750 32 H 6.335111 7.344227 9.050099 9.480220 10.913731 33 H 5.012835 6.460050 8.788057 8.610940 9.787732 34 H 2.955904 3.079765 4.328193 4.707464 6.044104 35 H 4.916923 5.357971 6.828012 6.407826 7.115239 36 H 1.084766 2.124817 4.474680 3.906115 4.937093 37 H 4.931784 3.482985 1.079520 2.208567 2.944544 38 H 6.307097 4.853007 2.724850 2.737147 2.160387 39 H 8.228491 6.869871 5.065354 4.650505 3.402113 40 H 6.930905 6.143703 5.894721 4.629180 3.402339 41 H 4.456182 3.724900 4.038411 2.673246 2.143218 42 H 2.760370 4.149087 6.476701 6.206935 7.350175 43 H 3.056112 4.070742 6.034067 6.082076 7.353466 26 27 28 29 30 26 C 0.000000 27 C 1.383320 0.000000 28 C 2.406356 1.398421 0.000000 29 C 2.783112 2.420654 1.397380 0.000000 30 C 2.408784 2.783130 2.406332 1.384301 0.000000 31 C 3.717110 2.452574 1.433812 2.452814 3.718019 32 H 11.927887 13.249864 13.646813 12.779572 11.404797 33 H 11.075268 12.195594 12.176833 11.025477 9.777812 34 H 6.951944 8.229409 8.696875 7.998500 6.677237 35 H 8.184653 9.043176 8.964541 8.004328 7.025081 36 H 6.267808 7.326392 7.301422 6.202128 4.913313 37 H 2.912317 4.247984 5.289768 5.314805 4.315856 38 H 1.083703 2.128672 3.382115 3.866739 3.397266 39 H 2.144598 1.083733 2.154889 3.402397 3.866858 40 H 3.866966 3.402522 2.153804 1.083861 2.145812 41 H 3.386648 3.865612 3.390658 2.144083 1.082533 42 H 8.630120 9.737793 9.745111 8.638458 7.373127 43 H 8.478553 9.683148 9.906787 8.970506 7.657928 31 32 33 34 35 31 C 0.000000 32 H 15.057916 0.000000 33 H 13.463718 4.165759 0.000000 34 H 10.087748 5.612484 6.082006 0.000000 35 H 10.084273 8.055736 6.987718 4.187577 0.000000 36 H 8.615420 6.905342 4.886791 3.964933 5.169216 37 H 6.629224 9.735312 9.760638 5.037017 7.644360 38 H 4.579360 11.773837 11.296361 6.828305 8.515706 39 H 2.673219 14.054682 13.177699 8.998235 9.930742 40 H 2.673674 13.259123 11.199023 8.620690 8.196291 41 H 4.594155 10.785780 8.887856 6.295114 6.391600 42 H 11.047314 5.198202 2.576381 4.787854 6.241416 43 H 11.261508 4.796277 3.546982 4.770379 7.309552 36 37 38 39 40 36 H 0.000000 37 H 5.545405 0.000000 38 H 6.631417 2.243845 0.000000 39 H 8.330073 4.694800 2.451264 0.000000 40 H 6.510828 6.336616 4.950574 4.297233 0.000000 41 H 4.094502 4.789196 4.289468 4.949345 2.475968 42 H 2.497082 7.478870 8.880561 10.714643 8.884984 43 H 3.191457 6.906094 8.542644 10.567460 9.384825 41 42 43 41 H 0.000000 42 H 6.534856 0.000000 43 H 7.002397 1.775237 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3198151 0.0637398 0.0616083 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.1207046838 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-980.chk" B after Tr= 0.000011 -0.000009 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1149. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2705 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1149. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 3226 1785. Error on total polarization charges = 0.00951 SCF Done: E(RCAM-B3LYP) = -1754.11767142 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 -0.000001099 0.000000098 -0.000000483 2 9 0.000000494 0.000001917 -0.000000487 3 9 0.000001304 -0.000000146 0.000000650 4 8 -0.000000609 0.000000018 -0.000000133 5 1 -0.000000384 -0.000000068 -0.000000165 6 7 0.000000887 -0.000000262 0.000000259 7 7 0.000000062 -0.000000204 -0.000000017 8 7 0.000000371 -0.000000457 0.000000291 9 7 -0.000000283 -0.000000259 -0.000000107 10 7 -0.000000378 -0.000000627 -0.000000577 11 6 0.000000140 -0.000000265 0.000000336 12 6 0.000000890 -0.000000718 0.000000781 13 6 0.000000148 -0.000000734 0.000000399 14 6 -0.000000302 -0.000000338 0.000000052 15 6 0.000000801 0.000000363 -0.000000158 16 6 0.000000228 0.000000929 -0.000000077 17 6 0.000000832 0.000001394 -0.000000107 18 6 0.000001371 0.000001206 0.000000050 19 6 0.000001654 0.000000759 0.000000371 20 6 0.000001058 0.000000274 0.000000364 21 6 0.000000313 -0.000000397 0.000000406 22 6 -0.000000403 -0.000000013 -0.000000085 23 6 -0.000001113 0.000000163 -0.000000571 24 6 -0.000000778 -0.000000069 -0.000000247 25 6 -0.000000696 -0.000000097 -0.000000233 26 6 -0.000001140 0.000000021 -0.000000510 27 6 -0.000001059 0.000000145 -0.000000381 28 6 -0.000000658 -0.000000342 -0.000000076 29 6 -0.000000212 -0.000000426 0.000000186 30 6 -0.000000214 -0.000000391 0.000000026 31 6 -0.000000675 -0.000000067 0.000000219 32 1 0.000000093 0.000000182 -0.000000080 33 1 0.000001227 -0.000000812 0.000000775 34 1 -0.000000113 0.000000925 -0.000000427 35 1 0.000001577 0.000001674 0.000000099 36 1 0.000000427 -0.000000609 0.000000344 37 1 -0.000001653 0.000000226 -0.000000754 38 1 -0.000001571 0.000000103 -0.000000694 39 1 -0.000001472 0.000000018 -0.000000635 40 1 0.000000249 -0.000000544 0.000000271 41 1 0.000000177 -0.000000391 0.000000201 42 1 0.000000631 -0.000001003 0.000000595 43 1 -0.000000120 -0.000001179 0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001917 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 0.000000575 RMS 0.000000067 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 29 DE= 2.55D-11 DEPred=-8.21D-12 R=-3.10D+00 Trust test=-3.10D+00 RLast= 4.31D-05 DXMaxT set to 1.50D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00055 0.00222 0.00278 0.00585 0.01064 Eigenvalues --- 0.01274 0.01454 0.01529 0.01641 0.01804 Eigenvalues --- 0.01862 0.01890 0.01963 0.02068 0.02099 Eigenvalues --- 0.02119 0.02170 0.02176 0.02206 0.02210 Eigenvalues --- 0.02232 0.02238 0.02239 0.02266 0.02384 Eigenvalues --- 0.02422 0.02461 0.02535 0.02587 0.02604 Eigenvalues --- 0.02844 0.03726 0.04429 0.05333 0.05417 Eigenvalues --- 0.05662 0.05774 0.06270 0.06560 0.07460 Eigenvalues --- 0.08465 0.08616 0.09259 0.10200 0.12486 Eigenvalues --- 0.13004 0.14891 0.15763 0.15868 0.15981 Eigenvalues --- 0.16000 0.16002 0.16013 0.16036 0.16122 Eigenvalues --- 0.16548 0.17784 0.19069 0.20184 0.21165 Eigenvalues --- 0.22014 0.22381 0.22857 0.22937 0.23858 Eigenvalues --- 0.23990 0.24160 0.24372 0.24417 0.24997 Eigenvalues --- 0.25078 0.25764 0.25963 0.26649 0.27975 Eigenvalues --- 0.29296 0.30054 0.30664 0.31852 0.32532 Eigenvalues --- 0.33244 0.33631 0.34410 0.35007 0.35123 Eigenvalues --- 0.35301 0.35324 0.35370 0.35409 0.35473 Eigenvalues --- 0.35488 0.35628 0.35746 0.35828 0.35916 Eigenvalues --- 0.35981 0.36368 0.36687 0.40469 0.42178 Eigenvalues --- 0.42759 0.43981 0.45087 0.46078 0.46497 Eigenvalues --- 0.46978 0.48091 0.48364 0.49257 0.49841 Eigenvalues --- 0.50352 0.51082 0.51899 0.52310 0.53836 Eigenvalues --- 0.54954 0.56396 0.56962 0.58700 0.60816 Eigenvalues --- 0.65046 0.67395 1.44164 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-5.90747824D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18545 0.81455 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000873 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29557 0.00000 -0.00000 0.00000 0.00000 3.29557 R2 3.24120 -0.00000 0.00000 -0.00000 -0.00000 3.24120 R3 2.54029 0.00000 -0.00000 0.00000 0.00000 2.54029 R4 2.55829 -0.00000 -0.00000 0.00000 -0.00000 2.55829 R5 1.85474 0.00000 0.00000 -0.00000 -0.00000 1.85474 R6 2.60681 -0.00000 0.00000 -0.00000 -0.00000 2.60681 R7 2.55792 0.00000 -0.00000 0.00000 0.00000 2.55792 R8 2.49624 0.00000 -0.00000 0.00000 0.00000 2.49624 R9 2.56060 0.00000 -0.00000 0.00000 0.00000 2.56060 R10 2.49279 -0.00000 0.00000 -0.00000 -0.00000 2.49279 R11 2.53195 -0.00000 0.00000 -0.00000 -0.00000 2.53195 R12 2.74691 0.00000 0.00000 -0.00000 -0.00000 2.74691 R13 2.45478 -0.00000 0.00000 -0.00000 -0.00000 2.45478 R14 2.60328 0.00000 0.00000 -0.00000 -0.00000 2.60328 R15 2.18724 -0.00000 0.00000 -0.00000 -0.00000 2.18724 R16 2.04198 0.00000 -0.00000 0.00000 0.00000 2.04198 R17 2.04068 0.00000 -0.00000 0.00000 0.00000 2.04068 R18 2.86518 0.00000 0.00000 -0.00000 -0.00000 2.86518 R19 2.05082 -0.00000 0.00000 0.00000 0.00000 2.05082 R20 2.06509 0.00000 -0.00000 0.00000 0.00000 2.06509 R21 2.95841 -0.00000 -0.00000 -0.00000 -0.00000 2.95841 R22 2.77473 -0.00000 0.00000 -0.00000 0.00000 2.77473 R23 2.79624 0.00000 -0.00000 0.00000 0.00000 2.79624 R24 2.77770 0.00000 0.00000 -0.00000 0.00000 2.77770 R25 2.98461 0.00000 0.00000 0.00000 0.00000 2.98461 R26 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73508 0.00000 -0.00000 0.00000 0.00000 2.73508 R29 2.54658 0.00000 0.00000 -0.00000 -0.00000 2.54658 R30 2.05703 0.00000 0.00000 -0.00000 0.00000 2.05703 R31 2.51741 -0.00000 -0.00000 0.00000 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1.79671 -0.00000 0.00000 -0.00000 -0.00000 1.79671 A4 1.79596 0.00000 -0.00000 0.00000 0.00000 1.79596 A5 1.90759 -0.00000 0.00000 -0.00000 -0.00000 1.90759 A6 2.09493 0.00000 0.00000 -0.00000 0.00000 2.09493 A7 2.28054 -0.00000 -0.00000 0.00000 0.00000 2.28054 A8 1.95509 -0.00000 -0.00000 0.00000 0.00000 1.95509 A9 1.99818 -0.00000 0.00000 -0.00000 0.00000 1.99818 A10 2.15915 -0.00000 0.00000 -0.00000 -0.00000 2.15915 A11 2.12586 0.00000 -0.00000 0.00000 0.00000 2.12586 A12 1.92630 0.00000 -0.00000 0.00000 0.00000 1.92630 A13 2.21175 -0.00000 -0.00000 0.00000 -0.00000 2.21175 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93156 0.00000 -0.00000 0.00000 0.00000 1.93156 A16 1.88905 -0.00000 -0.00000 0.00000 -0.00000 1.88905 A17 1.90171 -0.00000 0.00000 -0.00000 -0.00000 1.90171 A18 1.96073 -0.00000 0.00000 -0.00000 -0.00000 1.96073 A19 1.87438 -0.00000 -0.00000 0.00000 0.00000 1.87438 A20 1.90566 0.00000 0.00000 -0.00000 -0.00000 1.90566 A21 1.97085 0.00000 -0.00000 0.00000 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0.00000 -0.00000 0.00000 0.00000 3.14190 D1 0.00965 -0.00000 0.00000 -0.00000 -0.00000 0.00965 D2 3.12617 -0.00000 0.00000 -0.00000 -0.00000 3.12617 D3 -0.00834 0.00000 -0.00000 0.00000 0.00000 -0.00834 D4 3.13917 0.00000 -0.00000 0.00000 -0.00000 3.13917 D5 -0.81252 0.00000 -0.00000 0.00001 0.00000 -0.81251 D6 1.73709 0.00000 -0.00000 0.00001 0.00000 1.73709 D7 2.95827 0.00000 -0.00000 0.00001 0.00000 2.95828 D8 -0.00830 -0.00000 0.00000 -0.00000 -0.00000 -0.00830 D9 3.13388 -0.00000 0.00000 -0.00000 -0.00000 3.13388 D10 0.00790 -0.00000 -0.00000 0.00000 -0.00000 0.00790 D11 -3.13075 0.00000 0.00000 0.00000 0.00000 -3.13075 D12 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D13 3.12682 -0.00000 0.00000 -0.00000 0.00000 3.12682 D14 0.00520 0.00000 0.00000 0.00000 0.00000 0.00520 D15 -3.13696 0.00000 0.00000 -0.00000 0.00000 -3.13696 D16 -0.00531 0.00000 0.00000 -0.00000 0.00000 -0.00531 D17 3.13347 -0.00000 -0.00000 -0.00000 -0.00000 3.13347 D18 -3.12995 0.00000 -0.00000 0.00000 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3.04964 D55 -2.50707 -0.00000 -0.00000 0.00000 0.00000 -2.50707 D56 0.49819 -0.00000 -0.00000 0.00000 0.00000 0.49819 D57 1.20736 0.00000 -0.00000 0.00001 0.00000 1.20736 D58 -2.07057 0.00000 -0.00000 0.00000 0.00000 -2.07057 D59 -0.21056 0.00000 0.00000 -0.00000 0.00000 -0.21056 D60 -2.56404 0.00000 0.00000 0.00000 0.00000 -2.56404 D61 2.31460 0.00000 0.00000 -0.00000 -0.00000 2.31460 D62 -0.03888 -0.00000 0.00000 -0.00000 -0.00000 -0.03888 D63 3.13411 -0.00000 -0.00000 0.00000 0.00000 3.13411 D64 -0.20307 0.00000 -0.00000 0.00000 0.00000 -0.20307 D65 -0.02193 -0.00000 -0.00000 0.00000 0.00000 -0.02193 D66 2.92408 0.00000 -0.00000 0.00000 0.00000 2.92408 D67 -2.84461 -0.00000 -0.00000 0.00000 0.00000 -2.84461 D68 0.47832 0.00000 0.00000 0.00000 0.00000 0.47833 D69 0.48858 -0.00000 -0.00000 0.00000 0.00000 0.48858 D70 -2.47167 0.00000 -0.00000 0.00000 0.00000 -2.47167 D71 -0.26095 0.00000 0.00000 -0.00000 -0.00000 -0.26095 D72 2.68648 -0.00000 0.00000 -0.00000 -0.00000 2.68648 D73 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0.00000 -0.00000 0.00000 0.00039 D92 -3.14059 0.00000 0.00000 -0.00000 0.00000 -3.14059 D93 3.14150 -0.00000 -0.00000 0.00000 -0.00000 3.14150 D94 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 D95 -0.00008 -0.00000 -0.00000 0.00000 -0.00000 -0.00008 D96 -3.14158 0.00000 -0.00000 0.00000 -0.00000 -3.14158 D97 -0.00041 0.00000 -0.00000 0.00000 -0.00000 -0.00041 D98 3.14154 0.00000 -0.00000 0.00000 0.00000 3.14154 D99 3.14059 -0.00000 -0.00000 -0.00000 -0.00000 3.14059 D100 -0.00064 -0.00000 -0.00000 0.00000 -0.00000 -0.00064 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14116 -0.00000 -0.00000 0.00000 0.00000 -3.14116 D103 3.14134 -0.00000 -0.00000 -0.00000 -0.00000 3.14134 D104 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D105 0.00020 -0.00000 0.00000 -0.00000 0.00000 0.00020 D106 3.14155 -0.00000 0.00000 -0.00000 0.00000 3.14155 D107 3.14147 -0.00000 0.00000 -0.00000 0.00000 3.14147 D108 -0.00037 -0.00000 0.00000 -0.00000 0.00000 -0.00037 D109 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D110 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D112 -0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.106060D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.719758 5.281703 7.311783 2 9 0 -1.128774 7.884175 3.769941 3 9 0 3.828355 9.716990 3.940573 4 8 0 3.138024 5.679892 4.877277 5 1 0 3.379416 5.430005 3.959344 6 7 0 5.331476 7.395635 0.972582 7 7 0 4.505893 5.995421 2.525107 8 7 0 5.001345 7.111094 3.113198 9 7 0 2.013785 7.548695 8.470637 10 7 0 -0.436350 9.368650 15.443564 11 6 0 4.724152 6.216571 1.243093 12 6 0 5.483710 7.931680 2.170246 13 6 0 4.931723 7.264495 4.557003 14 6 0 3.526726 6.991183 5.057118 15 6 0 2.378584 8.046070 4.916256 16 6 0 1.041241 7.522781 4.559579 17 6 0 0.086287 8.351867 4.104517 18 6 0 0.279118 9.783056 4.201031 19 6 0 1.554899 10.216798 4.184863 20 6 0 2.587700 9.397970 4.378459 21 6 0 3.032909 7.619433 6.288958 22 6 0 2.283413 6.931339 7.359955 23 6 0 1.079203 5.486009 8.889675 24 6 0 1.328093 6.745122 9.354872 25 6 0 0.941331 7.293275 10.668019 26 6 0 0.251710 6.520040 11.608617 27 6 0 -0.104780 7.048496 12.836307 28 6 0 0.226596 8.371410 13.145610 29 6 0 0.915446 9.153921 12.215110 30 6 0 1.266859 8.614879 10.989455 31 6 0 -0.140318 8.923366 14.417041 32 1 0 4.435282 5.502933 0.484871 33 1 0 5.925268 8.890694 2.397086 34 1 0 0.835675 6.468174 4.681432 35 1 0 -0.580288 10.402383 4.451538 36 1 0 3.638386 8.424930 6.690565 37 1 0 0.566364 4.672220 9.379684 38 1 0 -0.012413 5.492798 11.386301 39 1 0 -0.638809 6.441500 13.558004 40 1 0 1.172079 10.179234 12.455170 41 1 0 1.800320 9.214615 10.263084 42 1 0 5.272310 8.263583 4.809163 43 1 0 5.593301 6.530914 5.024312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.237522 0.000000 3 F 5.956761 5.287859 0.000000 4 O 2.845496 4.928551 4.201444 0.000000 5 H 3.743701 5.136399 4.310469 0.981486 0.000000 6 N 7.595964 7.056820 4.056727 4.796004 4.073695 7 N 5.584281 6.071776 4.038895 2.739220 1.909367 8 N 5.634145 6.213479 2.975088 2.938075 2.484488 9 N 2.562937 5.664342 5.340005 4.203400 5.167742 10 N 9.352957 11.787985 12.273054 11.748596 12.726362 11 C 6.835887 6.589583 4.509078 4.001390 3.131297 12 C 6.901094 6.803398 3.010247 4.230935 3.726567 13 C 4.673007 6.142726 2.759010 2.414726 2.476330 14 C 3.357226 4.912020 2.961026 1.379463 1.914180 15 C 3.716763 3.693482 2.417801 2.485371 2.959923 16 C 3.613508 2.337327 3.600795 2.809568 3.194848 17 C 4.730823 1.344266 3.986666 4.129129 4.404889 18 C 5.658126 2.402863 3.559393 5.046445 5.349702 19 C 5.844653 3.579859 2.340531 4.854816 5.127681 20 C 5.128485 4.058824 1.353788 3.791541 4.067827 21 C 2.869758 4.871872 3.247675 2.401189 3.215705 22 C 1.743940 5.043721 4.673208 2.908637 3.875485 23 C 1.715167 6.069435 7.067719 4.513942 5.440798 24 C 2.543464 6.206859 6.663178 4.945647 5.920235 25 C 3.989573 7.226201 7.711539 6.400091 7.377151 26 C 4.706530 8.075360 9.044986 7.372082 8.335592 27 C 6.080368 9.162201 10.085856 8.702587 9.672622 28 C 6.768262 9.485652 9.975769 9.169843 10.147888 29 C 6.299493 8.781342 8.790338 8.417394 9.385966 30 C 4.984019 7.641621 7.580412 7.033784 8.001798 31 C 8.197944 10.743263 11.231055 10.595978 11.573916 32 H 7.350492 6.886270 5.483476 4.583386 3.632098 33 H 7.407116 7.256536 2.731695 4.922330 4.571475 34 H 3.017956 2.587457 4.478818 2.441425 2.840744 35 H 6.300204 2.665855 4.490766 6.025697 6.375426 36 H 3.734557 5.616785 3.044333 3.327704 4.061553 37 H 2.444996 6.682766 8.103963 5.282092 6.153664 38 H 4.432458 8.060638 9.382652 7.233785 8.165056 39 H 6.776669 9.905935 11.098620 9.497343 10.454832 40 H 7.123215 9.273318 8.931284 9.029589 9.980309 41 H 4.917770 7.246418 6.658787 6.579562 7.520236 42 H 5.270231 6.495984 2.225275 3.351907 3.512037 43 H 4.668767 6.970729 3.800080 2.602738 2.692108 6 7 8 9 10 6 N 0.000000 7 N 2.247781 0.000000 8 N 2.184533 1.355009 0.000000 9 N 8.200691 6.631183 6.149729 0.000000 10 N 15.702545 14.236958 13.663931 7.611643 0.000000 11 C 1.353592 1.319130 2.091482 7.833137 15.434369 12 C 1.320954 2.197988 1.339849 7.202915 14.604553 13 C 3.609026 2.433204 1.453600 4.889956 12.319127 14 C 4.483764 2.891606 2.442889 3.775172 11.368227 15 C 4.969426 3.801078 3.317238 3.607505 10.977126 16 C 5.593642 4.298339 4.236028 4.030246 11.137847 17 C 6.183478 5.251693 5.165271 4.839767 11.396534 18 C 6.453602 5.917814 5.533731 5.121618 11.272895 19 C 5.704406 5.411393 4.761497 5.069242 11.464849 20 C 4.810161 4.323391 3.557579 4.527153 11.470932 21 C 5.796322 4.355877 3.770756 2.409013 9.944965 22 C 7.092587 5.402880 5.045237 1.299015 8.870306 23 C 9.187430 7.246340 7.168807 2.302978 7.766934 24 C 9.311983 7.570083 7.251566 1.377597 6.860636 25 C 10.643559 8.983181 8.578592 2.458432 5.386187 26 C 11.819303 10.044075 9.750924 3.742987 4.826471 27 C 13.054553 11.344078 10.982499 4.878277 3.505830 28 C 13.236108 11.694135 11.181946 5.072108 2.591250 29 C 12.206036 10.805720 10.183934 4.219499 3.506619 30 C 10.878667 9.433879 8.845517 2.835329 4.827855 31 C 14.595478 13.098787 12.549817 6.472218 1.157438 32 H 2.150197 2.100022 3.132844 8.591929 16.199971 33 H 2.148721 3.227014 2.129184 7.347699 14.522713 34 H 5.901524 4.282958 4.497278 4.112608 11.218480 35 H 7.489501 7.000120 6.616522 5.570090 11.041465 36 H 6.051556 4.899604 4.047392 2.564327 9.700983 37 H 10.040052 8.015982 8.055185 3.345968 7.735149 38 H 11.858477 9.959341 9.808205 4.102838 5.627018 39 H 13.962360 12.181615 11.889224 5.843238 3.487770 40 H 12.525926 11.279395 10.552213 4.848165 3.489211 41 H 10.104018 8.806794 8.111241 2.456364 5.644802 42 H 3.933979 3.308907 2.068321 4.953327 12.120250 43 H 4.151242 2.777631 2.083118 5.072078 12.368115 11 12 13 14 15 11 C 0.000000 12 C 2.092400 0.000000 13 C 3.481842 2.538982 0.000000 14 C 4.071933 3.612250 1.516190 0.000000 15 C 4.726614 4.146741 2.694149 1.565522 0.000000 16 C 5.125339 5.060795 3.899047 2.589938 1.479709 17 C 5.852950 5.748925 4.986519 3.820410 2.450930 18 C 6.420867 5.885529 5.302508 4.367424 2.817166 19 C 5.890670 4.971519 4.500835 3.879887 2.434225 20 C 4.951388 3.925950 3.174592 2.671137 1.469893 21 C 5.503551 4.802886 2.594445 1.468326 1.579389 22 C 6.624508 6.178646 3.870540 2.617722 2.687629 23 C 8.502329 8.398317 6.064403 4.790033 4.902079 24 C 8.809855 8.384267 6.022910 4.833759 4.743134 25 C 10.212652 9.656755 7.298533 6.185284 5.976218 26 C 11.293312 10.883446 8.495999 7.339608 7.186102 27 C 12.586234 12.073777 9.693292 8.585273 8.359992 28 C 12.905086 12.177406 9.855336 8.844184 8.512296 29 C 11.979959 11.102351 8.851385 7.920421 7.526047 30 C 10.615852 9.799338 7.525370 6.552557 6.200260 31 C 14.301843 13.512850 11.211503 10.236635 9.868102 32 H 1.080568 3.136638 4.464506 4.893445 5.507697 33 H 3.150447 1.079879 2.880433 4.054247 4.431542 34 H 5.196704 5.481983 4.174592 2.767026 2.219340 35 H 7.480122 6.934028 6.343479 5.373135 3.810918 36 H 5.977515 4.907321 2.751621 2.176292 2.208802 37 H 9.266948 9.315598 7.002464 5.729390 5.881258 38 H 11.218001 11.004144 8.615260 7.404675 7.355104 39 H 13.433873 13.014872 10.617258 9.482557 9.292960 40 H 12.410905 11.376349 9.220177 8.392806 7.927248 41 H 9.944712 8.983725 6.794705 5.918294 5.503495 42 H 4.148203 2.668095 1.085247 2.174292 2.903864 43 H 3.892537 3.181171 1.092797 2.117465 3.555528 16 17 18 19 20 16 C 0.000000 17 C 1.344024 0.000000 18 C 2.412101 1.447343 0.000000 19 C 2.768029 2.375131 1.347594 0.000000 20 C 2.437350 2.725150 2.347195 1.332155 0.000000 21 C 2.639476 3.740431 4.077262 3.654864 2.647906 22 C 3.120080 4.176499 4.704071 4.626682 3.881517 23 C 4.785354 5.665401 6.410002 6.688940 6.158740 24 C 4.866402 5.629382 6.073835 6.231611 5.778313 25 C 6.113566 6.703080 6.961283 7.138261 6.833655 26 C 7.163642 7.726220 8.094464 8.395025 8.124931 27 C 8.369142 8.830597 9.066046 9.361632 9.181757 28 C 8.666241 9.042203 9.055440 9.244719 9.137372 29 C 7.828383 8.192223 8.063881 8.125483 8.016800 30 C 6.525862 6.990372 6.958661 6.996540 6.786981 31 C 10.026329 10.330834 10.260694 10.451995 10.413475 32 H 5.674729 6.334984 7.028726 6.648840 5.809036 33 H 5.513736 6.107319 5.994125 4.904571 3.914400 34 H 1.081342 2.107774 3.395435 3.849162 3.427111 35 H 3.306529 2.183887 1.088531 2.159764 3.324205 36 H 3.478525 4.394359 4.396244 3.718905 2.719665 37 H 5.620019 6.449625 7.281593 7.661965 7.171524 38 H 7.199663 7.823580 8.373733 8.754048 8.433315 39 H 9.217558 9.671798 9.978052 10.340261 10.169322 40 H 8.331519 8.616938 8.311747 8.279247 8.236966 41 H 5.997372 6.450596 6.275800 6.165174 5.939898 42 H 4.302677 5.234420 5.254577 4.245461 2.946094 43 H 4.681991 5.872742 6.284486 5.531646 4.203662 21 22 23 24 25 21 C 0.000000 22 C 1.477245 0.000000 23 C 3.890013 2.424695 0.000000 24 C 3.615335 2.219686 1.365181 0.000000 25 C 4.863873 3.588240 2.539237 1.474589 0.000000 26 C 6.102664 4.727378 3.024336 2.507713 1.399354 27 C 7.282777 5.975585 4.406709 3.776976 2.419863 28 C 7.446781 6.306988 5.212049 4.269403 2.794938 29 C 6.477467 5.512144 4.953677 3.762120 2.419951 30 C 5.119035 4.128069 3.772813 2.484270 1.398544 31 C 8.822435 7.723024 6.622267 5.703204 4.228750 32 H 6.335112 7.344227 9.050099 9.480221 10.913731 33 H 5.012834 6.460050 8.788057 8.610940 9.787733 34 H 2.955904 3.079765 4.328194 4.707464 6.044103 35 H 4.916921 5.357968 6.828009 6.407820 7.115231 36 H 1.084766 2.124817 4.474680 3.906116 4.937093 37 H 4.931784 3.482984 1.079520 2.208567 2.944544 38 H 6.307097 4.853007 2.724850 2.737147 2.160387 39 H 8.228491 6.869871 5.065354 4.650505 3.402113 40 H 6.930905 6.143703 5.894721 4.629180 3.402339 41 H 4.456182 3.724900 4.038411 2.673246 2.143218 42 H 2.760369 4.149087 6.476700 6.206935 7.350175 43 H 3.056111 4.070741 6.034066 6.082076 7.353466 26 27 28 29 30 26 C 0.000000 27 C 1.383320 0.000000 28 C 2.406356 1.398421 0.000000 29 C 2.783111 2.420654 1.397380 0.000000 30 C 2.408784 2.783130 2.406332 1.384301 0.000000 31 C 3.717110 2.452574 1.433812 2.452814 3.718019 32 H 11.927888 13.249864 13.646813 12.779572 11.404797 33 H 11.075268 12.195594 12.176834 11.025479 9.777813 34 H 6.951949 8.229411 8.696872 7.998493 6.677230 35 H 8.184655 9.043175 8.964530 8.004306 7.025061 36 H 6.267807 7.326391 7.301423 6.202130 4.913315 37 H 2.912317 4.247984 5.289769 5.314805 4.315856 38 H 1.083703 2.128672 3.382115 3.866739 3.397265 39 H 2.144598 1.083733 2.154889 3.402397 3.866858 40 H 3.866966 3.402522 2.153804 1.083861 2.145812 41 H 3.386648 3.865612 3.390658 2.144083 1.082533 42 H 8.630118 9.737791 9.745112 8.638461 7.373130 43 H 8.478549 9.683145 9.906788 8.970512 7.657933 31 32 33 34 35 31 C 0.000000 32 H 15.057916 0.000000 33 H 13.463718 4.165759 0.000000 34 H 10.087745 5.612485 6.082006 0.000000 35 H 10.084261 8.055743 6.987720 4.187577 0.000000 36 H 8.615420 6.905342 4.886791 3.964933 5.169214 37 H 6.629224 9.735313 9.760637 5.037018 7.644357 38 H 4.579360 11.773839 11.296359 6.828314 8.515717 39 H 2.673219 14.054683 13.177698 8.998240 9.930747 40 H 2.673673 13.259123 11.199026 8.620680 8.196262 41 H 4.594155 10.785780 8.887859 6.295102 6.391569 42 H 11.047315 5.198202 2.576380 4.787853 6.241415 43 H 11.261509 4.796277 3.546981 4.770379 7.309552 36 37 38 39 40 36 H 0.000000 37 H 5.545404 0.000000 38 H 6.631415 2.243846 0.000000 39 H 8.330072 4.694800 2.451264 0.000000 40 H 6.510831 6.336616 4.950574 4.297233 0.000000 41 H 4.094506 4.789196 4.289468 4.949345 2.475968 42 H 2.497081 7.478869 8.880557 10.714640 8.884989 43 H 3.191457 6.906092 8.542636 10.567454 9.384833 41 42 43 41 H 0.000000 42 H 6.534862 0.000000 43 H 7.002406 1.775237 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3198151 0.0637398 0.0616083 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.1207318362 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-980.chk" B after Tr= -0.000009 0.000007 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1489. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1210 343. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1489. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 1210 343. Error on total polarization charges = 0.00951 SCF Done: E(RCAM-B3LYP) = -1754.11767142 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 -0.000001053 0.000000110 -0.000000470 2 9 0.000000538 0.000001933 -0.000000482 3 9 0.000001363 -0.000000167 0.000000645 4 8 -0.000000605 -0.000000008 -0.000000115 5 1 -0.000000401 -0.000000062 -0.000000200 6 7 0.000000839 -0.000000296 0.000000339 7 7 0.000000054 -0.000000256 0.000000018 8 7 0.000000349 -0.000000475 0.000000285 9 7 -0.000000290 -0.000000254 -0.000000099 10 7 -0.000000421 -0.000000537 -0.000000421 11 6 0.000000200 -0.000000214 0.000000263 12 6 0.000000888 -0.000000639 0.000000716 13 6 0.000000201 -0.000000766 0.000000404 14 6 -0.000000203 -0.000000301 0.000000064 15 6 0.000000706 0.000000330 -0.000000103 16 6 0.000000254 0.000000892 -0.000000098 17 6 0.000000800 0.000001487 -0.000000131 18 6 0.000001330 0.000001147 0.000000087 19 6 0.000001590 0.000000771 0.000000353 20 6 0.000001096 0.000000272 0.000000377 21 6 0.000000271 -0.000000397 0.000000356 22 6 -0.000000411 -0.000000004 -0.000000100 23 6 -0.000001155 0.000000128 -0.000000515 24 6 -0.000000783 -0.000000064 -0.000000266 25 6 -0.000000704 -0.000000128 -0.000000235 26 6 -0.000001200 0.000000024 -0.000000520 27 6 -0.000001149 -0.000000027 -0.000000480 28 6 -0.000000612 -0.000000324 -0.000000176 29 6 -0.000000078 -0.000000398 0.000000077 30 6 -0.000000148 -0.000000357 0.000000048 31 6 -0.000000693 -0.000000093 0.000000278 32 1 0.000000095 0.000000169 -0.000000054 33 1 0.000001225 -0.000000814 0.000000770 34 1 -0.000000115 0.000000940 -0.000000409 35 1 0.000001593 0.000001659 0.000000081 36 1 0.000000431 -0.000000608 0.000000331 37 1 -0.000001643 0.000000238 -0.000000754 38 1 -0.000001626 0.000000148 -0.000000709 39 1 -0.000001542 0.000000036 -0.000000638 40 1 0.000000308 -0.000000536 0.000000312 41 1 0.000000219 -0.000000419 0.000000250 42 1 0.000000635 -0.000000990 0.000000590 43 1 -0.000000155 -0.000001151 0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001933 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 0.000000391 RMS 0.000000056 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 30 DE= -3.59D-11 DEPred=-1.11D-11 R= 3.25D+00 Trust test= 3.25D+00 RLast= 2.81D-05 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00073 0.00186 0.00299 0.00495 0.01066 Eigenvalues --- 0.01268 0.01470 0.01525 0.01667 0.01804 Eigenvalues --- 0.01860 0.01890 0.01949 0.02069 0.02101 Eigenvalues --- 0.02119 0.02170 0.02177 0.02204 0.02209 Eigenvalues --- 0.02226 0.02235 0.02240 0.02270 0.02387 Eigenvalues --- 0.02431 0.02468 0.02536 0.02590 0.02605 Eigenvalues --- 0.02851 0.03704 0.04036 0.05294 0.05451 Eigenvalues --- 0.05670 0.05755 0.06298 0.06536 0.07462 Eigenvalues --- 0.08445 0.08673 0.09212 0.10179 0.12444 Eigenvalues --- 0.13031 0.14507 0.15813 0.15884 0.15975 Eigenvalues --- 0.16000 0.16001 0.16005 0.16014 0.16125 Eigenvalues --- 0.16630 0.17780 0.19110 0.20112 0.21184 Eigenvalues --- 0.22022 0.22495 0.22853 0.22931 0.23878 Eigenvalues --- 0.23998 0.24157 0.24330 0.24464 0.24993 Eigenvalues --- 0.25075 0.25734 0.25930 0.26705 0.28144 Eigenvalues --- 0.29130 0.29957 0.30792 0.31946 0.32540 Eigenvalues --- 0.33244 0.33647 0.34390 0.35004 0.35135 Eigenvalues --- 0.35271 0.35317 0.35371 0.35414 0.35474 Eigenvalues --- 0.35493 0.35623 0.35744 0.35827 0.35896 Eigenvalues --- 0.35983 0.36319 0.36695 0.40465 0.42207 Eigenvalues --- 0.42760 0.44419 0.44562 0.46048 0.46408 Eigenvalues --- 0.46946 0.48010 0.48271 0.49372 0.49826 Eigenvalues --- 0.50232 0.51162 0.51910 0.52395 0.53797 Eigenvalues --- 0.54941 0.56433 0.57060 0.58686 0.60889 Eigenvalues --- 0.65082 0.67317 1.34902 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-6.39034265D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46522 0.53478 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000375 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29557 0.00000 -0.00000 0.00000 0.00000 3.29557 R2 3.24120 -0.00000 0.00000 -0.00000 -0.00000 3.24120 R3 2.54029 0.00000 -0.00000 0.00000 0.00000 2.54029 R4 2.55829 -0.00000 0.00000 0.00000 0.00000 2.55829 R5 1.85474 0.00000 0.00000 -0.00000 -0.00000 1.85474 R6 2.60681 -0.00000 0.00000 -0.00000 -0.00000 2.60681 R7 2.55792 0.00000 -0.00000 0.00000 0.00000 2.55792 R8 2.49624 0.00000 -0.00000 0.00000 0.00000 2.49624 R9 2.56060 0.00000 -0.00000 0.00000 0.00000 2.56060 R10 2.49279 -0.00000 0.00000 -0.00000 -0.00000 2.49279 R11 2.53195 -0.00000 0.00000 -0.00000 -0.00000 2.53195 R12 2.74691 0.00000 0.00000 -0.00000 -0.00000 2.74691 R13 2.45478 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0.00000 2.51741 R32 2.79159 -0.00000 0.00000 0.00000 0.00000 2.79159 R33 2.04991 -0.00000 0.00000 0.00000 0.00000 2.04991 R34 2.57982 -0.00000 0.00000 -0.00000 -0.00000 2.57982 R35 2.04000 0.00000 -0.00000 0.00000 0.00000 2.04000 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R38 2.64287 0.00000 0.00000 -0.00000 -0.00000 2.64287 R39 2.61410 0.00000 -0.00000 0.00000 0.00000 2.61410 R40 2.04790 0.00000 -0.00000 0.00000 0.00000 2.04790 R41 2.64263 0.00000 0.00000 -0.00000 -0.00000 2.64263 R42 2.04796 0.00000 0.00000 -0.00000 -0.00000 2.04796 R43 2.64066 0.00000 0.00000 -0.00000 -0.00000 2.64066 R44 2.70951 0.00000 0.00000 -0.00000 -0.00000 2.70951 R45 2.61595 -0.00000 -0.00000 0.00000 0.00000 2.61595 R46 2.04820 0.00000 0.00000 -0.00000 -0.00000 2.04820 R47 2.04569 0.00000 -0.00000 0.00000 0.00000 2.04569 A1 1.55341 -0.00000 0.00000 -0.00000 -0.00000 1.55341 A2 1.86988 0.00000 -0.00000 0.00000 0.00000 1.86988 A3 1.79671 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2.12049 A59 2.08852 0.00000 -0.00000 0.00000 0.00000 2.08852 A60 2.07417 0.00000 0.00000 -0.00000 -0.00000 2.07417 A61 2.10884 -0.00000 -0.00000 0.00000 -0.00000 2.10884 A62 2.10133 0.00000 -0.00000 0.00000 0.00000 2.10133 A63 2.07302 -0.00000 0.00000 -0.00000 -0.00000 2.07302 A64 2.09050 0.00000 -0.00000 0.00000 0.00000 2.09050 A65 2.09906 -0.00000 0.00000 -0.00000 -0.00000 2.09906 A66 2.09362 0.00000 -0.00000 0.00000 0.00000 2.09362 A67 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A68 2.09401 0.00000 -0.00000 0.00000 0.00000 2.09401 A69 2.09561 -0.00000 -0.00000 -0.00000 -0.00000 2.09561 A70 2.09054 -0.00000 -0.00000 0.00000 0.00000 2.09054 A71 2.09321 0.00000 -0.00000 0.00000 0.00000 2.09321 A72 2.09943 -0.00000 0.00000 -0.00000 -0.00000 2.09943 A73 2.10875 0.00000 -0.00000 0.00000 0.00000 2.10875 A74 2.07604 0.00000 -0.00000 0.00000 -0.00000 2.07604 A75 2.09840 -0.00000 0.00000 -0.00000 -0.00000 2.09840 A76 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 A77 3.14190 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3.04964 D55 -2.50707 -0.00000 -0.00000 -0.00000 -0.00000 -2.50707 D56 0.49819 -0.00000 -0.00000 -0.00000 -0.00000 0.49818 D57 1.20736 0.00000 -0.00000 -0.00000 -0.00000 1.20736 D58 -2.07057 0.00000 -0.00000 0.00000 -0.00000 -2.07057 D59 -0.21056 -0.00000 -0.00000 -0.00000 -0.00000 -0.21056 D60 -2.56404 -0.00000 -0.00000 0.00000 -0.00000 -2.56404 D61 2.31460 -0.00000 0.00000 -0.00000 -0.00000 2.31460 D62 -0.03888 -0.00000 0.00000 -0.00000 -0.00000 -0.03888 D63 3.13411 -0.00000 -0.00000 -0.00000 -0.00000 3.13411 D64 -0.20307 -0.00000 -0.00000 -0.00000 -0.00000 -0.20307 D65 -0.02193 -0.00000 -0.00000 0.00000 -0.00000 -0.02193 D66 2.92408 0.00000 -0.00000 0.00000 0.00000 2.92408 D67 -2.84461 -0.00000 -0.00000 -0.00000 -0.00000 -2.84461 D68 0.47833 0.00000 -0.00000 -0.00000 -0.00000 0.47832 D69 0.48858 -0.00000 -0.00000 -0.00000 -0.00000 0.48858 D70 -2.47167 -0.00000 -0.00000 -0.00000 -0.00000 -2.47167 D71 -0.26095 0.00000 0.00000 0.00000 0.00000 -0.26095 D72 2.68648 0.00000 0.00000 0.00000 0.00000 2.68648 D73 2.75805 0.00000 0.00000 0.00000 0.00000 2.75805 D74 -0.24238 0.00000 0.00000 0.00000 0.00000 -0.24238 D75 -0.09831 -0.00000 -0.00000 0.00000 0.00000 -0.09831 D76 3.01676 0.00000 -0.00000 0.00000 0.00000 3.01677 D77 1.23907 -0.00000 -0.00000 0.00000 0.00000 1.23908 D78 -1.92904 -0.00000 -0.00000 0.00000 0.00000 -1.92904 D79 -2.69402 -0.00000 -0.00000 0.00000 0.00000 -2.69401 D80 0.42106 -0.00000 -0.00000 0.00000 0.00000 0.42106 D81 0.00583 0.00000 0.00000 -0.00000 -0.00000 0.00583 D82 -3.13555 0.00000 0.00000 0.00000 0.00000 -3.13555 D83 3.14086 -0.00000 -0.00000 0.00000 -0.00000 3.14086 D84 -0.00052 -0.00000 -0.00000 0.00000 0.00000 -0.00052 D85 -3.13418 -0.00000 -0.00001 0.00000 -0.00001 -3.13419 D86 0.00742 -0.00000 -0.00001 0.00000 -0.00001 0.00741 D87 0.00719 -0.00000 -0.00001 0.00000 -0.00001 0.00719 D88 -3.13439 -0.00000 -0.00001 -0.00000 -0.00001 -3.13440 D89 -3.14119 0.00000 -0.00000 -0.00000 -0.00000 -3.14119 D90 0.00101 -0.00000 -0.00000 -0.00000 -0.00000 0.00101 D91 0.00039 0.00000 -0.00000 -0.00000 -0.00000 0.00039 D92 -3.14059 -0.00000 -0.00000 0.00000 -0.00000 -3.14059 D93 3.14150 0.00000 0.00000 0.00000 0.00000 3.14151 D94 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 D95 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D96 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D97 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D98 3.14154 -0.00000 -0.00000 0.00000 0.00000 3.14154 D99 3.14059 -0.00000 0.00000 -0.00000 0.00000 3.14059 D100 -0.00064 0.00000 0.00000 -0.00000 0.00000 -0.00064 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14116 0.00000 -0.00000 0.00000 0.00000 -3.14116 D103 3.14134 0.00000 0.00000 -0.00000 0.00000 3.14134 D104 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D105 0.00020 0.00000 -0.00000 -0.00000 -0.00000 0.00020 D106 3.14155 0.00000 -0.00000 -0.00000 -0.00000 3.14155 D107 3.14147 0.00000 -0.00000 -0.00000 -0.00000 3.14147 D108 -0.00037 0.00000 -0.00000 -0.00000 -0.00000 -0.00037 D109 -0.00022 -0.00000 -0.00000 0.00000 -0.00000 -0.00022 D110 3.14128 0.00000 -0.00000 0.00000 -0.00000 3.14128 D111 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D112 -0.00007 0.00000 -0.00000 0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-6.014093D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.719763 5.281702 7.311784 2 9 0 -1.128774 7.884172 3.769944 3 9 0 3.828354 9.716991 3.940574 4 8 0 3.138024 5.679892 4.877277 5 1 0 3.379418 5.430004 3.959345 6 7 0 5.331472 7.395636 0.972581 7 7 0 4.505895 5.995420 2.525107 8 7 0 5.001344 7.111095 3.113197 9 7 0 2.013785 7.548695 8.470637 10 7 0 -0.436351 9.368650 15.443563 11 6 0 4.724152 6.216570 1.243093 12 6 0 5.483706 7.931682 2.170245 13 6 0 4.931723 7.264496 4.557002 14 6 0 3.526726 6.991183 5.057118 15 6 0 2.378585 8.046070 4.916256 16 6 0 1.041241 7.522780 4.559582 17 6 0 0.086287 8.351865 4.104519 18 6 0 0.279118 9.783054 4.201031 19 6 0 1.554898 10.216798 4.184863 20 6 0 2.587699 9.397970 4.378460 21 6 0 3.032910 7.619433 6.288958 22 6 0 2.283415 6.931339 7.359956 23 6 0 1.079206 5.486008 8.889676 24 6 0 1.328094 6.745122 9.354872 25 6 0 0.941330 7.293275 10.668019 26 6 0 0.251704 6.520043 11.608613 27 6 0 -0.104786 7.048498 12.836304 28 6 0 0.226595 8.371410 13.145610 29 6 0 0.915451 9.153920 12.215112 30 6 0 1.266864 8.614877 10.989456 31 6 0 -0.140319 8.923366 14.417041 32 1 0 4.435284 5.502931 0.484871 33 1 0 5.925261 8.890697 2.397084 34 1 0 0.835675 6.468174 4.681436 35 1 0 -0.580289 10.402381 4.451537 36 1 0 3.638388 8.424930 6.690565 37 1 0 0.566368 4.672219 9.379685 38 1 0 -0.012424 5.492802 11.386296 39 1 0 -0.638819 6.441503 13.557998 40 1 0 1.172088 10.179231 12.455173 41 1 0 1.800329 9.214612 10.263088 42 1 0 5.272310 8.263584 4.809162 43 1 0 5.593302 6.530915 5.024310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.237523 0.000000 3 F 5.956761 5.287860 0.000000 4 O 2.845496 4.928551 4.201445 0.000000 5 H 3.743701 5.136401 4.310470 0.981486 0.000000 6 N 7.595963 7.056819 4.056728 4.796003 4.073694 7 N 5.584282 6.071779 4.038898 2.739221 1.909367 8 N 5.634145 6.213479 2.975089 2.938075 2.484487 9 N 2.562937 5.664339 5.340003 4.203400 5.167743 10 N 9.352957 11.787982 12.273052 11.748596 12.726363 11 C 6.835886 6.589584 4.509080 4.001389 3.131296 12 C 6.901093 6.803396 3.010247 4.230934 3.726566 13 C 4.673006 6.142726 2.759010 2.414726 2.476329 14 C 3.357225 4.912019 2.961027 1.379462 1.914180 15 C 3.716763 3.693482 2.417801 2.485371 2.959924 16 C 3.613508 2.337327 3.600796 2.809568 3.194851 17 C 4.730824 1.344266 3.986667 4.129128 4.404891 18 C 5.658128 2.402863 3.559394 5.046444 5.349703 19 C 5.844654 3.579860 2.340531 4.854816 5.127682 20 C 5.128486 4.058824 1.353788 3.791541 4.067828 21 C 2.869758 4.871872 3.247674 2.401190 3.215706 22 C 1.743940 5.043720 4.673207 2.908638 3.875486 23 C 1.715167 6.069434 7.067718 4.513942 5.440798 24 C 2.543465 6.206856 6.663177 4.945647 5.920235 25 C 3.989573 7.226198 7.711538 6.400091 7.377151 26 C 4.706530 8.075352 9.044984 7.372082 8.335592 27 C 6.080368 9.162194 10.085854 8.702587 9.672622 28 C 6.768262 9.485649 9.975767 9.169843 10.147888 29 C 6.299493 8.781343 8.790337 8.417394 9.385967 30 C 4.984019 7.641621 7.580411 7.033784 8.001798 31 C 8.197944 10.743260 11.231053 10.595978 11.573916 32 H 7.350492 6.886273 5.483479 4.583386 3.632098 33 H 7.407114 7.256532 2.731692 4.922329 4.571474 34 H 3.017955 2.587457 4.478819 2.441424 2.840746 35 H 6.300207 2.665855 4.490766 6.025697 6.375427 36 H 3.734557 5.616786 3.044332 3.327704 4.061553 37 H 2.444996 6.682766 8.103962 5.282092 6.153664 38 H 4.432458 8.060627 9.382650 7.233786 8.165056 39 H 6.776669 9.905926 11.098617 9.497343 10.454832 40 H 7.123215 9.273321 8.931283 9.029589 9.980309 41 H 4.917770 7.246422 6.658787 6.579562 7.520236 42 H 5.270230 6.495983 2.225274 3.351907 3.512037 43 H 4.668766 6.970729 3.800080 2.602739 2.692107 6 7 8 9 10 6 N 0.000000 7 N 2.247781 0.000000 8 N 2.184533 1.355009 0.000000 9 N 8.200690 6.631184 6.149729 0.000000 10 N 15.702545 14.236958 13.663932 7.611643 0.000000 11 C 1.353592 1.319130 2.091482 7.833137 15.434369 12 C 1.320954 2.197988 1.339849 7.202914 14.604552 13 C 3.609026 2.433203 1.453600 4.889956 12.319128 14 C 4.483763 2.891607 2.442889 3.775172 11.368227 15 C 4.969425 3.801080 3.317239 3.607504 10.977125 16 C 5.593642 4.298342 4.236028 4.030244 11.137844 17 C 6.183477 5.251696 5.165271 4.839764 11.396532 18 C 6.453600 5.917816 5.533731 5.121617 11.272895 19 C 5.704404 5.411395 4.761497 5.069241 11.464849 20 C 4.810160 4.323394 3.557579 4.527152 11.470931 21 C 5.796321 4.355878 3.770756 2.409013 9.944965 22 C 7.092587 5.402881 5.045237 1.299015 8.870306 23 C 9.187429 7.246340 7.168807 2.302978 7.766933 24 C 9.311983 7.570084 7.251567 1.377597 6.860636 25 C 10.643559 8.983182 8.578592 2.458431 5.386187 26 C 11.819302 10.044076 9.750925 3.742987 4.826471 27 C 13.054553 11.344079 10.982500 4.878277 3.505829 28 C 13.236107 11.694136 11.181947 5.072108 2.591250 29 C 12.206036 10.805720 10.183934 4.219500 3.506619 30 C 10.878667 9.433880 8.845517 2.835328 4.827855 31 C 14.595477 13.098788 12.549817 6.472218 1.157438 32 H 2.150197 2.100023 3.132844 8.591930 16.199972 33 H 2.148722 3.227014 2.129184 7.347698 14.522712 34 H 5.901524 4.282962 4.497279 4.112604 11.218476 35 H 7.489498 7.000122 6.616522 5.570090 11.041465 36 H 6.051556 4.899605 4.047391 2.564328 9.700984 37 H 10.040051 8.015982 8.055185 3.345968 7.735149 38 H 11.858476 9.959342 9.808206 4.102839 5.627018 39 H 13.962360 12.181616 11.889225 5.843238 3.487769 40 H 12.525926 11.279395 10.552213 4.848165 3.489211 41 H 10.104017 8.806794 8.111240 2.456364 5.644802 42 H 3.933979 3.308907 2.068321 4.953327 12.120250 43 H 4.151242 2.777630 2.083117 5.072079 12.368116 11 12 13 14 15 11 C 0.000000 12 C 2.092400 0.000000 13 C 3.481842 2.538983 0.000000 14 C 4.071933 3.612249 1.516190 0.000000 15 C 4.726615 4.146739 2.694149 1.565522 0.000000 16 C 5.125341 5.060794 3.899047 2.589938 1.479709 17 C 5.852951 5.748922 4.986518 3.820409 2.450930 18 C 6.420868 5.885526 5.302508 4.367424 2.817166 19 C 5.890671 4.971516 4.500835 3.879888 2.434225 20 C 4.951389 3.925948 3.174592 2.671137 1.469893 21 C 5.503551 4.802885 2.594444 1.468326 1.579389 22 C 6.624508 6.178645 3.870540 2.617722 2.687629 23 C 8.502328 8.398316 6.064402 4.790033 4.902078 24 C 8.809855 8.384266 6.022911 4.833759 4.743133 25 C 10.212652 9.656755 7.298533 6.185284 5.976217 26 C 11.293312 10.883445 8.496000 7.339608 7.186100 27 C 12.586234 12.073777 9.693293 8.585273 8.359990 28 C 12.905086 12.177406 9.855337 8.844184 8.512295 29 C 11.979959 11.102350 8.851385 7.920421 7.526047 30 C 10.615852 9.799337 7.525370 6.552557 6.200260 31 C 14.301843 13.512850 11.211504 10.236635 9.868101 32 H 1.080568 3.136638 4.464506 4.893446 5.507699 33 H 3.150447 1.079879 2.880433 4.054245 4.431539 34 H 5.196706 5.481982 4.174592 2.767026 2.219340 35 H 7.480122 6.934024 6.343479 5.373135 3.810919 36 H 5.977515 4.907320 2.751620 2.176292 2.208803 37 H 9.266948 9.315597 7.002464 5.729389 5.881258 38 H 11.218001 11.004144 8.615262 7.404676 7.355101 39 H 13.433873 13.014872 10.617259 9.482557 9.292958 40 H 12.410906 11.376348 9.220176 8.392806 7.927249 41 H 9.944712 8.983723 6.794703 5.918294 5.503497 42 H 4.148203 2.668095 1.085247 2.174292 2.903864 43 H 3.892536 3.181171 1.092797 2.117465 3.555528 16 17 18 19 20 16 C 0.000000 17 C 1.344024 0.000000 18 C 2.412101 1.447343 0.000000 19 C 2.768030 2.375131 1.347594 0.000000 20 C 2.437350 2.725150 2.347194 1.332155 0.000000 21 C 2.639475 3.740431 4.077262 3.654865 2.647907 22 C 3.120079 4.176498 4.704072 4.626683 3.881517 23 C 4.785353 5.665400 6.410003 6.688941 6.158740 24 C 4.866400 5.629380 6.073834 6.231611 5.778312 25 C 6.113563 6.703077 6.961282 7.138260 6.833654 26 C 7.163637 7.726213 8.094459 8.395022 8.124929 27 C 8.369137 8.830592 9.066042 9.361630 9.181755 28 C 8.666239 9.042201 9.055439 9.244719 9.137371 29 C 7.828383 8.192223 8.063883 8.125485 8.016800 30 C 6.525862 6.990372 6.958663 6.996543 6.786982 31 C 10.026326 10.330831 10.260694 10.451995 10.413474 32 H 5.674732 6.334986 7.028728 6.648842 5.809038 33 H 5.513733 6.107315 5.994119 4.904566 3.914396 34 H 1.081342 2.107774 3.395435 3.849162 3.427111 35 H 3.306529 2.183887 1.088531 2.159764 3.324205 36 H 3.478525 4.394360 4.396246 3.718906 2.719666 37 H 5.620018 6.449625 7.281594 7.661966 7.171524 38 H 7.199656 7.823571 8.373726 8.754043 8.433311 39 H 9.217552 9.671791 9.978046 10.340257 10.169319 40 H 8.331519 8.616940 8.311751 8.279251 8.236967 41 H 5.997373 6.450600 6.275806 6.165179 5.939901 42 H 4.302676 5.234420 5.254577 4.245461 2.946094 43 H 4.681991 5.872742 6.284486 5.531647 4.203662 21 22 23 24 25 21 C 0.000000 22 C 1.477245 0.000000 23 C 3.890013 2.424695 0.000000 24 C 3.615335 2.219686 1.365181 0.000000 25 C 4.863873 3.588240 2.539238 1.474589 0.000000 26 C 6.102664 4.727378 3.024336 2.507713 1.399354 27 C 7.282777 5.975585 4.406709 3.776976 2.419863 28 C 7.446781 6.306988 5.212049 4.269403 2.794938 29 C 6.477467 5.512144 4.953677 3.762120 2.419951 30 C 5.119035 4.128069 3.772813 2.484270 1.398544 31 C 8.822435 7.723024 6.622267 5.703204 4.228750 32 H 6.335113 7.344228 9.050099 9.480221 10.913732 33 H 5.012833 6.460049 8.788055 8.610938 9.787731 34 H 2.955903 3.079763 4.328192 4.707460 6.044099 35 H 4.916923 5.357969 6.828011 6.407821 7.115231 36 H 1.084766 2.124817 4.474680 3.906116 4.937094 37 H 4.931784 3.482984 1.079520 2.208567 2.944544 38 H 6.307097 4.853007 2.724851 2.737147 2.160387 39 H 8.228491 6.869871 5.065354 4.650505 3.402113 40 H 6.930905 6.143703 5.894721 4.629180 3.402339 41 H 4.456182 3.724900 4.038411 2.673246 2.143218 42 H 2.760369 4.149086 6.476700 6.206935 7.350176 43 H 3.056111 4.070741 6.034066 6.082077 7.353467 26 27 28 29 30 26 C 0.000000 27 C 1.383320 0.000000 28 C 2.406356 1.398420 0.000000 29 C 2.783111 2.420654 1.397380 0.000000 30 C 2.408784 2.783130 2.406332 1.384301 0.000000 31 C 3.717110 2.452574 1.433812 2.452814 3.718019 32 H 11.927888 13.249865 13.646814 12.779573 11.404797 33 H 11.075267 12.195593 12.176833 11.025477 9.777812 34 H 6.951942 8.229406 8.696869 7.998491 6.677229 35 H 8.184651 9.043171 8.964530 8.004310 7.025065 36 H 6.267808 7.326392 7.301424 6.202131 4.913316 37 H 2.912317 4.247984 5.289769 5.314805 4.315856 38 H 1.083703 2.128672 3.382115 3.866739 3.397265 39 H 2.144598 1.083733 2.154889 3.402397 3.866858 40 H 3.866966 3.402522 2.153804 1.083861 2.145812 41 H 3.386648 3.865612 3.390658 2.144083 1.082533 42 H 8.630119 9.737793 9.745113 8.638461 7.373130 43 H 8.478552 9.683148 9.906789 8.970511 7.657933 31 32 33 34 35 31 C 0.000000 32 H 15.057917 0.000000 33 H 13.463717 4.165759 0.000000 34 H 10.087742 5.612489 6.082004 0.000000 35 H 10.084261 8.055745 6.987715 4.187577 0.000000 36 H 8.615421 6.905343 4.886789 3.964933 5.169216 37 H 6.629224 9.735312 9.760636 5.037016 7.644359 38 H 4.579360 11.773838 11.296359 6.828306 8.515710 39 H 2.673219 14.054682 13.177697 8.998233 9.930741 40 H 2.673673 13.259124 11.199024 8.620679 8.196268 41 H 4.594155 10.785781 8.887857 6.295103 6.391577 42 H 11.047316 5.198202 2.576381 4.787853 6.241415 43 H 11.261510 4.796276 3.546983 4.770379 7.309552 36 37 38 39 40 36 H 0.000000 37 H 5.545404 0.000000 38 H 6.631416 2.243846 0.000000 39 H 8.330073 4.694800 2.451264 0.000000 40 H 6.510831 6.336616 4.950574 4.297233 0.000000 41 H 4.094505 4.789196 4.289468 4.949345 2.475968 42 H 2.497081 7.478868 8.880559 10.714642 8.884988 43 H 3.191456 6.906092 8.542640 10.567458 9.384832 41 42 43 41 H 0.000000 42 H 6.534861 0.000000 43 H 7.002404 1.775237 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3198151 0.0637398 0.0616083 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.1207702749 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-980.chk" B after Tr= 0.000005 -0.000003 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1532. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 905 271. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1148. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2468 2411. Error on total polarization charges = 0.00951 SCF Done: E(RCAM-B3LYP) = -1754.11767142 A.U. after 2 cycles NFock= 2 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 -0.000001060 0.000000131 -0.000000474 2 9 0.000000579 0.000001958 -0.000000451 3 9 0.000001333 -0.000000217 0.000000616 4 8 -0.000000585 -0.000000063 -0.000000111 5 1 -0.000000438 -0.000000045 -0.000000219 6 7 0.000000846 -0.000000352 0.000000375 7 7 -0.000000020 -0.000000214 0.000000051 8 7 0.000000334 -0.000000528 0.000000278 9 7 -0.000000267 -0.000000261 -0.000000052 10 7 -0.000000445 -0.000000494 -0.000000374 11 6 0.000000237 -0.000000167 0.000000193 12 6 0.000000911 -0.000000616 0.000000713 13 6 0.000000228 -0.000000779 0.000000407 14 6 -0.000000107 -0.000000243 0.000000052 15 6 0.000000620 0.000000281 -0.000000036 16 6 0.000000277 0.000000866 -0.000000160 17 6 0.000000784 0.000001492 -0.000000197 18 6 0.000001313 0.000001198 0.000000107 19 6 0.000001509 0.000000717 0.000000369 20 6 0.000001223 0.000000346 0.000000399 21 6 0.000000216 -0.000000363 0.000000345 22 6 -0.000000388 -0.000000025 -0.000000129 23 6 -0.000001206 0.000000126 -0.000000478 24 6 -0.000000743 -0.000000067 -0.000000274 25 6 -0.000000708 -0.000000145 -0.000000231 26 6 -0.000001130 0.000000003 -0.000000496 27 6 -0.000001125 -0.000000216 -0.000000522 28 6 -0.000000580 -0.000000320 -0.000000279 29 6 -0.000000073 -0.000000323 -0.000000066 30 6 -0.000000200 -0.000000331 0.000000009 31 6 -0.000000732 -0.000000061 0.000000441 32 1 0.000000085 0.000000164 -0.000000042 33 1 0.000001244 -0.000000826 0.000000764 34 1 -0.000000121 0.000000945 -0.000000417 35 1 0.000001611 0.000001643 0.000000102 36 1 0.000000420 -0.000000600 0.000000331 37 1 -0.000001645 0.000000247 -0.000000761 38 1 -0.000001572 0.000000150 -0.000000677 39 1 -0.000001506 0.000000022 -0.000000590 40 1 0.000000258 -0.000000497 0.000000309 41 1 0.000000165 -0.000000411 0.000000247 42 1 0.000000635 -0.000000984 0.000000593 43 1 -0.000000174 -0.000001141 0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001958 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 0.000000326 RMS 0.000000051 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 31 DE= 2.73D-11 DEPred=-6.01D-12 R=-4.54D+00 Trust test=-4.54D+00 RLast= 1.85D-05 DXMaxT set to 7.50D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00057 0.00220 0.00269 0.00545 0.01061 Eigenvalues --- 0.01277 0.01461 0.01527 0.01628 0.01805 Eigenvalues --- 0.01860 0.01889 0.01965 0.02060 0.02100 Eigenvalues --- 0.02119 0.02170 0.02176 0.02206 0.02210 Eigenvalues --- 0.02232 0.02238 0.02241 0.02261 0.02393 Eigenvalues --- 0.02423 0.02465 0.02535 0.02593 0.02605 Eigenvalues --- 0.02858 0.03698 0.04410 0.05289 0.05485 Eigenvalues --- 0.05678 0.05789 0.06317 0.06578 0.07477 Eigenvalues --- 0.08462 0.08563 0.09257 0.10305 0.12509 Eigenvalues --- 0.13009 0.14940 0.15744 0.15869 0.15981 Eigenvalues --- 0.16000 0.16003 0.16014 0.16038 0.16139 Eigenvalues --- 0.16522 0.17790 0.19161 0.20218 0.21175 Eigenvalues --- 0.22009 0.22333 0.22840 0.22938 0.23895 Eigenvalues --- 0.23999 0.24191 0.24353 0.24420 0.24992 Eigenvalues --- 0.25085 0.25816 0.25950 0.26726 0.28100 Eigenvalues --- 0.29259 0.30060 0.30683 0.31942 0.32517 Eigenvalues --- 0.33258 0.33692 0.34405 0.35004 0.35128 Eigenvalues --- 0.35294 0.35325 0.35359 0.35414 0.35473 Eigenvalues --- 0.35497 0.35629 0.35732 0.35835 0.35944 Eigenvalues --- 0.35985 0.36439 0.36693 0.40648 0.42201 Eigenvalues --- 0.42761 0.44130 0.44993 0.46062 0.46400 Eigenvalues --- 0.46931 0.48026 0.48369 0.49341 0.49784 Eigenvalues --- 0.50392 0.51212 0.51948 0.52331 0.53732 Eigenvalues --- 0.55012 0.56434 0.57042 0.58697 0.60793 Eigenvalues --- 0.65083 0.67377 1.41484 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-4.46615562D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54723 0.45277 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000450 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29557 0.00000 -0.00000 0.00000 0.00000 3.29557 R2 3.24120 -0.00000 0.00000 -0.00000 0.00000 3.24120 R3 2.54029 0.00000 -0.00000 -0.00000 -0.00000 2.54029 R4 2.55829 -0.00000 -0.00000 -0.00000 -0.00000 2.55829 R5 1.85474 0.00000 0.00000 -0.00000 0.00000 1.85474 R6 2.60681 0.00000 0.00000 0.00000 0.00000 2.60681 R7 2.55792 0.00000 -0.00000 0.00000 0.00000 2.55792 R8 2.49624 0.00000 -0.00000 0.00000 0.00000 2.49624 R9 2.56060 0.00000 -0.00000 -0.00000 -0.00000 2.56060 R10 2.49279 -0.00000 0.00000 -0.00000 -0.00000 2.49279 R11 2.53195 -0.00000 0.00000 -0.00000 -0.00000 2.53195 R12 2.74691 0.00000 0.00000 0.00000 0.00000 2.74691 R13 2.45478 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2.12049 A59 2.08852 -0.00000 -0.00000 -0.00000 -0.00000 2.08852 A60 2.07417 0.00000 0.00000 0.00000 0.00000 2.07417 A61 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A62 2.10133 0.00000 -0.00000 0.00000 0.00000 2.10133 A63 2.07302 -0.00000 0.00000 -0.00000 -0.00000 2.07302 A64 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A65 2.09906 0.00000 0.00000 0.00000 0.00000 2.09906 A66 2.09362 0.00000 -0.00000 -0.00000 -0.00000 2.09362 A67 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A68 2.09401 0.00000 -0.00000 0.00000 0.00000 2.09401 A69 2.09561 -0.00000 0.00000 -0.00000 -0.00000 2.09561 A70 2.09054 -0.00000 -0.00000 -0.00000 -0.00000 2.09054 A71 2.09321 -0.00000 -0.00000 -0.00000 -0.00000 2.09321 A72 2.09943 0.00000 0.00000 0.00000 0.00000 2.09943 A73 2.10875 0.00000 -0.00000 0.00000 0.00000 2.10875 A74 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A75 2.09840 -0.00000 0.00000 -0.00000 -0.00000 2.09840 A76 3.14140 0.00000 0.00000 -0.00000 0.00000 3.14140 A77 3.14190 0.00000 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-2.50707 0.00000 0.00000 0.00000 0.00000 -2.50707 D56 0.49818 0.00000 0.00000 0.00000 0.00000 0.49819 D57 1.20736 0.00000 0.00000 0.00001 0.00001 1.20736 D58 -2.07057 0.00000 0.00000 0.00000 0.00001 -2.07056 D59 -0.21056 0.00000 0.00000 0.00000 0.00000 -0.21056 D60 -2.56404 0.00000 0.00000 0.00000 0.00000 -2.56404 D61 2.31460 0.00000 0.00000 -0.00000 -0.00000 2.31460 D62 -0.03888 -0.00000 0.00000 -0.00000 -0.00000 -0.03888 D63 3.13411 0.00000 0.00000 0.00000 0.00000 3.13411 D64 -0.20307 -0.00000 0.00000 0.00000 0.00000 -0.20307 D65 -0.02193 0.00000 0.00000 0.00000 0.00000 -0.02193 D66 2.92408 -0.00000 -0.00000 0.00000 0.00000 2.92408 D67 -2.84461 -0.00000 0.00000 0.00000 0.00000 -2.84461 D68 0.47832 0.00000 0.00000 0.00000 0.00000 0.47833 D69 0.48858 0.00000 0.00000 0.00000 0.00000 0.48858 D70 -2.47167 0.00000 0.00000 0.00000 0.00000 -2.47167 D71 -0.26095 -0.00000 -0.00000 -0.00000 -0.00000 -0.26095 D72 2.68648 -0.00000 -0.00000 -0.00000 -0.00000 2.68648 D73 2.75805 -0.00000 -0.00000 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0.00039 D92 -3.14059 0.00000 0.00000 -0.00000 0.00000 -3.14059 D93 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D94 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 D95 -0.00008 -0.00000 -0.00000 0.00000 -0.00000 -0.00008 D96 -3.14158 0.00000 -0.00000 0.00000 -0.00000 -3.14158 D97 -0.00041 0.00000 -0.00000 0.00000 -0.00000 -0.00041 D98 3.14154 0.00000 -0.00000 0.00000 -0.00000 3.14154 D99 3.14059 0.00000 -0.00000 0.00000 0.00000 3.14059 D100 -0.00064 -0.00000 -0.00000 0.00000 -0.00000 -0.00064 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D103 3.14134 -0.00000 -0.00000 0.00000 0.00000 3.14134 D104 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D105 0.00020 -0.00000 0.00000 -0.00000 0.00000 0.00020 D106 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D107 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D108 -0.00037 -0.00000 0.00000 -0.00000 0.00000 -0.00037 D109 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D112 -0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00007 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 0.000005 0.000004 NO Predicted change in Energy=-3.864782D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.719765 5.281701 7.311784 2 9 0 -1.128778 7.884177 3.769954 3 9 0 3.828351 9.716990 3.940566 4 8 0 3.138024 5.679891 4.877275 5 1 0 3.379417 5.430004 3.959343 6 7 0 5.331477 7.395632 0.972580 7 7 0 4.505894 5.995420 2.525105 8 7 0 5.001345 7.111094 3.113195 9 7 0 2.013785 7.548694 8.470636 10 7 0 -0.436356 9.368652 15.443560 11 6 0 4.724154 6.216569 1.243092 12 6 0 5.483710 7.931679 2.170243 13 6 0 4.931722 7.264496 4.557000 14 6 0 3.526726 6.991183 5.057116 15 6 0 2.378585 8.046070 4.916256 16 6 0 1.041240 7.522782 4.559584 17 6 0 0.086284 8.351868 4.104527 18 6 0 0.279117 9.783057 4.201043 19 6 0 1.554897 10.216799 4.184870 20 6 0 2.587699 9.397970 4.378460 21 6 0 3.032911 7.619432 6.288957 22 6 0 2.283416 6.931339 7.359955 23 6 0 1.079208 5.486007 8.889676 24 6 0 1.328095 6.745121 9.354871 25 6 0 0.941331 7.293275 10.668018 26 6 0 0.251706 6.520042 11.608613 27 6 0 -0.104786 7.048498 12.836303 28 6 0 0.226593 8.371411 13.145607 29 6 0 0.915447 9.153921 12.215108 30 6 0 1.266861 8.614878 10.989454 31 6 0 -0.140323 8.923368 14.417038 32 1 0 4.435285 5.502930 0.484869 33 1 0 5.925268 8.890693 2.397083 34 1 0 0.835675 6.468174 4.681435 35 1 0 -0.580289 10.402384 4.451556 36 1 0 3.638390 8.424928 6.690564 37 1 0 0.566372 4.672217 9.379685 38 1 0 -0.012420 5.492801 11.386296 39 1 0 -0.638817 6.441502 13.557998 40 1 0 1.172081 10.179233 12.455169 41 1 0 1.800325 9.214613 10.263084 42 1 0 5.272309 8.263584 4.809160 43 1 0 5.593302 6.530916 5.024309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.237522 0.000000 3 F 5.956763 5.287858 0.000000 4 O 2.845496 4.928553 4.201445 0.000000 5 H 3.743701 5.136405 4.310469 0.981486 0.000000 6 N 7.595965 7.056832 4.056727 4.796004 4.073695 7 N 5.584281 6.071785 4.038895 2.739221 1.909367 8 N 5.634145 6.213485 2.975088 2.938075 2.484487 9 N 2.562937 5.664332 5.340008 4.203401 5.167743 10 N 9.352957 11.787968 12.273057 11.748596 12.726363 11 C 6.835887 6.589595 4.509078 4.001390 3.131297 12 C 6.901094 6.803406 3.010248 4.230935 3.726567 13 C 4.673005 6.142728 2.759012 2.414726 2.476329 14 C 3.357225 4.912020 2.961028 1.379462 1.914180 15 C 3.716764 3.693482 2.417802 2.485371 2.959924 16 C 3.613509 2.337327 3.600795 2.809569 3.194852 17 C 4.730823 1.344266 3.986666 4.129130 4.404894 18 C 5.658125 2.402863 3.559393 5.046445 5.349706 19 C 5.844652 3.579859 2.340531 4.854816 5.127684 20 C 5.128486 4.058824 1.353788 3.791541 4.067829 21 C 2.869758 4.871870 3.247678 2.401190 3.215706 22 C 1.743940 5.043716 4.673211 2.908638 3.875486 23 C 1.715167 6.069429 7.067722 4.513942 5.440798 24 C 2.543464 6.206849 6.663181 4.945647 5.920235 25 C 3.989573 7.226188 7.711542 6.400091 7.377152 26 C 4.706530 8.075343 9.044988 7.372082 8.335592 27 C 6.080368 9.162183 10.085859 8.702587 9.672622 28 C 6.768262 9.485636 9.975772 9.169843 10.147888 29 C 6.299493 8.781328 8.790342 8.417394 9.385967 30 C 4.984019 7.641609 7.580415 7.033784 8.001798 31 C 8.197945 10.743246 11.231058 10.595979 11.573917 32 H 7.350493 6.886285 5.483476 4.583386 3.632098 33 H 7.407116 7.256543 2.731696 4.922330 4.571475 34 H 3.017958 2.587457 4.478817 2.441425 2.840746 35 H 6.300202 2.665856 4.490766 6.025697 6.375430 36 H 3.734556 5.616784 3.044339 3.327704 4.061553 37 H 2.444996 6.682761 8.103966 5.282092 6.153664 38 H 4.432458 8.060621 9.382654 7.233785 8.165056 39 H 6.776669 9.905916 11.098622 9.497343 10.454832 40 H 7.123215 9.273305 8.931288 9.029589 9.980309 41 H 4.917770 7.246409 6.658792 6.579562 7.520237 42 H 5.270230 6.495984 2.225276 3.351907 3.512037 43 H 4.668765 6.970731 3.800082 2.602740 2.692108 6 7 8 9 10 6 N 0.000000 7 N 2.247781 0.000000 8 N 2.184533 1.355009 0.000000 9 N 8.200692 6.631184 6.149730 0.000000 10 N 15.702547 14.236959 13.663933 7.611643 0.000000 11 C 1.353592 1.319130 2.091482 7.833138 15.434370 12 C 1.320954 2.197988 1.339849 7.202916 14.604555 13 C 3.609026 2.433204 1.453600 4.889956 12.319128 14 C 4.483765 2.891607 2.442889 3.775172 11.368227 15 C 4.969429 3.801080 3.317239 3.607503 10.977124 16 C 5.593649 4.298344 4.236031 4.030241 11.137839 17 C 6.183489 5.251701 5.165276 4.839758 11.396520 18 C 6.453613 5.917821 5.533737 5.121608 11.272880 19 C 5.704415 5.411399 4.761501 5.069235 11.464840 20 C 4.810166 4.323394 3.557581 4.527152 11.470929 21 C 5.796323 4.355878 3.770756 2.409013 9.944966 22 C 7.092589 5.402881 5.045237 1.299015 8.870306 23 C 9.187431 7.246339 7.168807 2.302978 7.766934 24 C 9.311985 7.570083 7.251567 1.377597 6.860636 25 C 10.643561 8.983182 8.578592 2.458431 5.386187 26 C 11.819304 10.044076 9.750925 3.742987 4.826471 27 C 13.054555 11.344079 10.982500 4.878277 3.505830 28 C 13.236110 11.694136 11.181947 5.072108 2.591250 29 C 12.206038 10.805720 10.183935 4.219499 3.506619 30 C 10.878669 9.433880 8.845518 2.835328 4.827855 31 C 14.595480 13.098788 12.549818 6.472218 1.157437 32 H 2.150196 2.100023 3.132844 8.591931 16.199973 33 H 2.148722 3.227014 2.129184 7.347700 14.522715 34 H 5.901527 4.282961 4.497280 4.112604 11.218474 35 H 7.489513 7.000128 6.616527 5.570078 11.041443 36 H 6.051558 4.899604 4.047392 2.564328 9.700984 37 H 10.040052 8.015982 8.055185 3.345968 7.735149 38 H 11.858478 9.959342 9.808206 4.102838 5.627018 39 H 13.962362 12.181616 11.889225 5.843238 3.487770 40 H 12.525928 11.279395 10.552214 4.848165 3.489211 41 H 10.104019 8.806794 8.111241 2.456364 5.644803 42 H 3.933979 3.308907 2.068321 4.953327 12.120252 43 H 4.151241 2.777631 2.083117 5.072079 12.368117 11 12 13 14 15 11 C 0.000000 12 C 2.092400 0.000000 13 C 3.481842 2.538982 0.000000 14 C 4.071934 3.612251 1.516190 0.000000 15 C 4.726617 4.146742 2.694148 1.565521 0.000000 16 C 5.125346 5.060799 3.899048 2.589938 1.479709 17 C 5.852961 5.748932 4.986520 3.820410 2.450930 18 C 6.420878 5.885537 5.302509 4.367424 2.817165 19 C 5.890678 4.971526 4.500836 3.879887 2.434225 20 C 4.951392 3.925954 3.174592 2.671137 1.469893 21 C 5.503552 4.802886 2.594444 1.468326 1.579390 22 C 6.624509 6.178647 3.870540 2.617722 2.687629 23 C 8.502329 8.398317 6.064402 4.790033 4.902079 24 C 8.809856 8.384268 6.022911 4.833759 4.743133 25 C 10.212653 9.656756 7.298533 6.185284 5.976217 26 C 11.293313 10.883447 8.496000 7.339608 7.186099 27 C 12.586235 12.073779 9.693293 8.585273 8.359990 28 C 12.905087 12.177408 9.855338 8.844184 8.512293 29 C 11.979960 11.102352 8.851385 7.920421 7.526045 30 C 10.615853 9.799339 7.525370 6.552557 6.200258 31 C 14.301844 13.512852 11.211505 10.236636 9.868100 32 H 1.080568 3.136638 4.464506 4.893446 5.507700 33 H 3.150447 1.079879 2.880433 4.054247 4.431543 34 H 5.196708 5.481985 4.174592 2.767025 2.219340 35 H 7.480134 6.934036 6.343479 5.373134 3.810918 36 H 5.977516 4.907322 2.751620 2.176293 2.208803 37 H 9.266948 9.315598 7.002463 5.729389 5.881259 38 H 11.218002 11.004145 8.615262 7.404676 7.355101 39 H 13.433874 13.014873 10.617259 9.482557 9.292958 40 H 12.410907 11.376350 9.220177 8.392807 7.927247 41 H 9.944713 8.983726 6.794704 5.918295 5.503495 42 H 4.148203 2.668095 1.085247 2.174292 2.903862 43 H 3.892536 3.181170 1.092797 2.117465 3.555528 16 17 18 19 20 16 C 0.000000 17 C 1.344024 0.000000 18 C 2.412101 1.447343 0.000000 19 C 2.768029 2.375130 1.347594 0.000000 20 C 2.437350 2.725151 2.347195 1.332155 0.000000 21 C 2.639475 3.740429 4.077259 3.654863 2.647907 22 C 3.120078 4.176494 4.704066 4.626679 3.881517 23 C 4.785352 5.665396 6.409997 6.688937 6.158740 24 C 4.866398 5.629374 6.073825 6.231605 5.778312 25 C 6.113560 6.703069 6.961271 7.138253 6.833653 26 C 7.163635 7.726206 8.094449 8.395015 8.124928 27 C 8.369134 8.830583 9.066030 9.361622 9.181754 28 C 8.666235 9.042190 9.055425 9.244710 9.137370 29 C 7.828378 8.192212 8.063868 8.125474 8.016798 30 C 6.525857 6.990362 6.958649 6.996533 6.786979 31 C 10.026322 10.330820 10.260679 10.451985 10.413472 32 H 5.674737 6.334996 7.028739 6.648849 5.809041 33 H 5.513739 6.107325 5.994131 4.904577 3.914402 34 H 1.081342 2.107774 3.395435 3.849161 3.427111 35 H 3.306529 2.183887 1.088531 2.159764 3.324205 36 H 3.478525 4.394358 4.396242 3.718904 2.719667 37 H 5.620017 6.449621 7.281589 7.661963 7.171525 38 H 7.199655 7.823566 8.373718 8.754038 8.433312 39 H 9.217549 9.671783 9.978035 10.340250 10.169318 40 H 8.331514 8.616928 8.311735 8.279240 8.236964 41 H 5.997368 6.450589 6.275790 6.165168 5.939898 42 H 4.302676 5.234420 5.254576 4.245460 2.946092 43 H 4.681991 5.872744 6.284486 5.531646 4.203662 21 22 23 24 25 21 C 0.000000 22 C 1.477245 0.000000 23 C 3.890013 2.424695 0.000000 24 C 3.615335 2.219686 1.365181 0.000000 25 C 4.863873 3.588240 2.539237 1.474589 0.000000 26 C 6.102664 4.727378 3.024336 2.507713 1.399354 27 C 7.282777 5.975585 4.406709 3.776976 2.419863 28 C 7.446781 6.306988 5.212049 4.269403 2.794938 29 C 6.477467 5.512144 4.953677 3.762120 2.419951 30 C 5.119035 4.128068 3.772813 2.484270 1.398544 31 C 8.822435 7.723024 6.622268 5.703204 4.228750 32 H 6.335114 7.344229 9.050100 9.480222 10.913733 33 H 5.012835 6.460051 8.788057 8.610941 9.787734 34 H 2.955904 3.079764 4.328193 4.707461 6.044099 35 H 4.916918 5.357961 6.828002 6.407808 7.115215 36 H 1.084766 2.124817 4.474680 3.906116 4.937094 37 H 4.931784 3.482984 1.079520 2.208567 2.944544 38 H 6.307097 4.853007 2.724850 2.737147 2.160387 39 H 8.228491 6.869871 5.065354 4.650505 3.402113 40 H 6.930905 6.143703 5.894721 4.629180 3.402339 41 H 4.456182 3.724900 4.038411 2.673246 2.143218 42 H 2.760368 4.149086 6.476700 6.206936 7.350176 43 H 3.056109 4.070740 6.034065 6.082076 7.353467 26 27 28 29 30 26 C 0.000000 27 C 1.383320 0.000000 28 C 2.406356 1.398421 0.000000 29 C 2.783111 2.420654 1.397380 0.000000 30 C 2.408784 2.783130 2.406332 1.384301 0.000000 31 C 3.717111 2.452574 1.433813 2.452814 3.718019 32 H 11.927889 13.249865 13.646815 12.779574 11.404798 33 H 11.075269 12.195595 12.176836 11.025480 9.777815 34 H 6.951943 8.229406 8.696867 7.998490 6.677227 35 H 8.184636 9.043154 8.964510 8.004288 7.025044 36 H 6.267808 7.326392 7.301424 6.202131 4.913316 37 H 2.912317 4.247984 5.289769 5.314805 4.315856 38 H 1.083703 2.128672 3.382115 3.866739 3.397265 39 H 2.144598 1.083733 2.154889 3.402397 3.866858 40 H 3.866966 3.402522 2.153804 1.083861 2.145812 41 H 3.386648 3.865612 3.390658 2.144083 1.082533 42 H 8.630119 9.737793 9.745113 8.638462 7.373130 43 H 8.478551 9.683147 9.906789 8.970512 7.657933 31 32 33 34 35 31 C 0.000000 32 H 15.057918 0.000000 33 H 13.463721 4.165759 0.000000 34 H 10.087741 5.612491 6.082008 0.000000 35 H 10.084239 8.055757 6.987727 4.187577 0.000000 36 H 8.615422 6.905343 4.886792 3.964933 5.169210 37 H 6.629224 9.735313 9.760638 5.037017 7.644351 38 H 4.579361 11.773839 11.296361 6.828308 8.515698 39 H 2.673219 14.054683 13.177700 8.998234 9.930725 40 H 2.673674 13.259124 11.199027 8.620677 8.196244 41 H 4.594156 10.785782 8.887860 6.295100 6.391556 42 H 11.047317 5.198202 2.576380 4.787852 6.241413 43 H 11.261511 4.796277 3.546981 4.770379 7.309551 36 37 38 39 40 36 H 0.000000 37 H 5.545404 0.000000 38 H 6.631416 2.243846 0.000000 39 H 8.330073 4.694800 2.451264 0.000000 40 H 6.510832 6.336616 4.950574 4.297233 0.000000 41 H 4.094506 4.789196 4.289468 4.949345 2.475968 42 H 2.497080 7.478868 8.880559 10.714642 8.884989 43 H 3.191453 6.906091 8.542639 10.567457 9.384833 41 42 43 41 H 0.000000 42 H 6.534862 0.000000 43 H 7.002405 1.775237 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3198151 0.0637399 0.0616083 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.1207342841 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-980.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3310. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3428 1146. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1446. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2164 359. Error on total polarization charges = 0.00951 SCF Done: E(RCAM-B3LYP) = -1754.11767142 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 -0.000001028 0.000000148 -0.000000476 2 9 0.000000563 0.000001942 -0.000000468 3 9 0.000001360 -0.000000196 0.000000666 4 8 -0.000000586 -0.000000054 -0.000000134 5 1 -0.000000438 -0.000000040 -0.000000217 6 7 0.000000771 -0.000000328 0.000000406 7 7 0.000000054 -0.000000287 0.000000081 8 7 0.000000345 -0.000000522 0.000000298 9 7 -0.000000270 -0.000000221 -0.000000087 10 7 -0.000000518 -0.000000381 -0.000000086 11 6 0.000000271 -0.000000123 0.000000162 12 6 0.000000876 -0.000000606 0.000000652 13 6 0.000000220 -0.000000787 0.000000404 14 6 -0.000000030 -0.000000203 0.000000109 15 6 0.000000525 0.000000273 -0.000000053 16 6 0.000000332 0.000000846 -0.000000109 17 6 0.000000790 0.000001557 -0.000000159 18 6 0.000001308 0.000001118 0.000000081 19 6 0.000001543 0.000000801 0.000000338 20 6 0.000001193 0.000000252 0.000000405 21 6 0.000000191 -0.000000385 0.000000303 22 6 -0.000000375 -0.000000058 -0.000000131 23 6 -0.000001223 0.000000095 -0.000000503 24 6 -0.000000738 -0.000000078 -0.000000291 25 6 -0.000000713 -0.000000134 -0.000000236 26 6 -0.000001212 0.000000004 -0.000000420 27 6 -0.000001110 0.000000033 -0.000000452 28 6 -0.000000617 -0.000000248 -0.000000124 29 6 -0.000000170 -0.000000462 0.000000144 30 6 -0.000000169 -0.000000262 0.000000083 31 6 -0.000000539 -0.000000356 -0.000000254 32 1 0.000000085 0.000000156 -0.000000031 33 1 0.000001226 -0.000000826 0.000000767 34 1 -0.000000129 0.000000971 -0.000000392 35 1 0.000001608 0.000001644 0.000000055 36 1 0.000000410 -0.000000606 0.000000319 37 1 -0.000001641 0.000000246 -0.000000757 38 1 -0.000001593 0.000000146 -0.000000701 39 1 -0.000001506 0.000000039 -0.000000646 40 1 0.000000286 -0.000000548 0.000000290 41 1 0.000000198 -0.000000423 0.000000237 42 1 0.000000628 -0.000000987 0.000000590 43 1 -0.000000176 -0.000001147 0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001942 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 0.000000152 RMS 0.000000030 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 32 DE= -2.50D-11 DEPred=-3.86D-12 R= 6.47D+00 Trust test= 6.47D+00 RLast= 2.15D-05 DXMaxT set to 7.50D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00080 0.00192 0.00300 0.00495 0.01057 Eigenvalues --- 0.01257 0.01459 0.01527 0.01628 0.01805 Eigenvalues --- 0.01859 0.01889 0.01956 0.02064 0.02100 Eigenvalues --- 0.02119 0.02170 0.02176 0.02204 0.02209 Eigenvalues --- 0.02227 0.02235 0.02240 0.02260 0.02386 Eigenvalues --- 0.02426 0.02469 0.02537 0.02598 0.02605 Eigenvalues --- 0.02855 0.03675 0.04097 0.05264 0.05507 Eigenvalues --- 0.05668 0.05779 0.06339 0.06534 0.07473 Eigenvalues --- 0.08366 0.08610 0.09221 0.10101 0.12411 Eigenvalues --- 0.13020 0.14697 0.15718 0.15869 0.15978 Eigenvalues --- 0.16000 0.16003 0.16010 0.16016 0.16143 Eigenvalues --- 0.16519 0.17775 0.19225 0.20161 0.21169 Eigenvalues --- 0.22000 0.22358 0.22860 0.22929 0.23903 Eigenvalues --- 0.24003 0.24180 0.24312 0.24460 0.24991 Eigenvalues --- 0.25085 0.25752 0.25923 0.26770 0.28199 Eigenvalues --- 0.29113 0.30000 0.30721 0.31946 0.32521 Eigenvalues --- 0.33244 0.33707 0.34395 0.35003 0.35134 Eigenvalues --- 0.35286 0.35324 0.35377 0.35417 0.35474 Eigenvalues --- 0.35503 0.35628 0.35731 0.35835 0.35932 Eigenvalues --- 0.35985 0.36406 0.36710 0.40557 0.42179 Eigenvalues --- 0.42761 0.44034 0.44382 0.46046 0.46459 Eigenvalues --- 0.46910 0.47902 0.48274 0.49325 0.49843 Eigenvalues --- 0.50234 0.51266 0.52006 0.52343 0.53576 Eigenvalues --- 0.55012 0.56467 0.56939 0.58716 0.60744 Eigenvalues --- 0.65109 0.67222 1.36184 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.38769358D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78307 0.21693 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000682 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29557 -0.00000 -0.00000 0.00000 -0.00000 3.29557 R2 3.24120 0.00000 -0.00000 -0.00000 -0.00000 3.24120 R3 2.54029 0.00000 0.00000 0.00000 0.00000 2.54029 R4 2.55829 -0.00000 0.00000 0.00000 0.00000 2.55829 R5 1.85474 0.00000 -0.00000 0.00000 0.00000 1.85474 R6 2.60681 0.00000 -0.00000 -0.00000 -0.00000 2.60681 R7 2.55792 -0.00000 -0.00000 0.00000 0.00000 2.55792 R8 2.49624 0.00000 -0.00000 0.00000 0.00000 2.49624 R9 2.56060 0.00000 0.00000 0.00000 0.00000 2.56060 R10 2.49279 0.00000 0.00000 -0.00000 -0.00000 2.49279 R11 2.53195 -0.00000 0.00000 0.00000 0.00000 2.53195 R12 2.74691 0.00000 -0.00000 -0.00000 -0.00000 2.74690 R13 2.45478 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0.00000 0.00000 2.51741 R32 2.79159 -0.00000 0.00000 -0.00000 -0.00000 2.79159 R33 2.04991 -0.00000 0.00000 0.00000 0.00000 2.04991 R34 2.57982 0.00000 0.00000 0.00000 0.00000 2.57982 R35 2.04000 0.00000 -0.00000 0.00000 0.00000 2.04000 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R38 2.64287 0.00000 0.00000 0.00000 0.00000 2.64287 R39 2.61410 -0.00000 -0.00000 0.00000 -0.00000 2.61410 R40 2.04790 0.00000 0.00000 0.00000 0.00000 2.04790 R41 2.64263 -0.00000 -0.00000 -0.00000 -0.00000 2.64263 R42 2.04796 -0.00000 -0.00000 -0.00000 -0.00000 2.04796 R43 2.64066 -0.00000 -0.00000 -0.00000 -0.00000 2.64066 R44 2.70951 -0.00000 -0.00000 -0.00000 -0.00000 2.70951 R45 2.61595 -0.00000 -0.00000 -0.00000 -0.00000 2.61595 R46 2.04820 -0.00000 -0.00000 -0.00000 -0.00000 2.04820 R47 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 A1 1.55341 0.00000 -0.00000 -0.00000 -0.00000 1.55341 A2 1.86988 0.00000 0.00000 0.00000 0.00000 1.86988 A3 1.79670 0.00000 0.00000 0.00000 0.00000 1.79670 A4 1.79596 0.00000 -0.00000 -0.00000 -0.00000 1.79596 A5 1.90759 -0.00000 -0.00000 0.00000 0.00000 1.90759 A6 2.09493 0.00000 -0.00000 -0.00000 -0.00000 2.09493 A7 2.28054 0.00000 0.00000 0.00000 0.00000 2.28055 A8 1.95509 0.00000 -0.00000 0.00000 -0.00000 1.95509 A9 1.99818 0.00000 0.00000 0.00000 0.00000 1.99818 A10 2.15915 -0.00000 0.00000 -0.00000 -0.00000 2.15915 A11 2.12586 0.00000 -0.00000 0.00000 0.00000 2.12586 A12 1.92630 -0.00000 -0.00000 -0.00000 -0.00000 1.92630 A13 2.21175 -0.00000 0.00000 -0.00000 0.00000 2.21175 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93156 -0.00000 -0.00000 -0.00000 -0.00000 1.93156 A16 1.88905 0.00000 0.00000 0.00000 0.00000 1.88905 A17 1.90171 0.00000 -0.00000 -0.00000 -0.00000 1.90171 A18 1.96073 -0.00000 0.00000 0.00000 0.00000 1.96073 A19 1.87438 0.00000 -0.00000 -0.00000 -0.00000 1.87438 A20 1.90566 -0.00000 0.00000 -0.00000 0.00000 1.90566 A21 1.97085 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.92609 D37 2.85383 0.00000 0.00000 0.00000 0.00000 2.85383 D38 1.54548 -0.00000 0.00000 0.00000 0.00000 1.54548 D39 -0.03978 0.00000 -0.00000 -0.00000 -0.00000 -0.03978 D40 -2.56417 -0.00000 0.00000 -0.00000 -0.00000 -2.56417 D41 2.45156 0.00000 -0.00000 -0.00000 -0.00000 2.45155 D42 -0.07283 -0.00000 -0.00000 -0.00000 -0.00000 -0.07284 D43 0.09949 -0.00000 0.00000 0.00000 0.00000 0.09949 D44 2.67134 -0.00000 0.00000 0.00000 0.00000 2.67135 D45 -2.35967 -0.00000 0.00000 -0.00000 -0.00000 -2.35967 D46 0.21218 -0.00000 -0.00000 0.00000 0.00000 0.21218 D47 -2.85956 0.00000 0.00000 0.00001 0.00001 -2.85956 D48 0.29633 -0.00000 0.00000 0.00000 0.00001 0.29634 D49 -0.26482 0.00000 0.00000 0.00000 0.00001 -0.26482 D50 2.89107 0.00000 0.00000 0.00000 0.00000 2.89108 D51 2.31201 0.00000 0.00000 0.00001 0.00001 2.31202 D52 -0.81527 0.00000 0.00000 0.00001 0.00001 -0.81527 D53 0.04439 -0.00000 -0.00000 -0.00001 -0.00001 0.04438 D54 3.04965 -0.00000 -0.00000 -0.00001 -0.00001 3.04964 D55 -2.50707 -0.00000 -0.00000 -0.00001 -0.00001 -2.50708 D56 0.49819 -0.00000 -0.00000 -0.00001 -0.00001 0.49818 D57 1.20736 -0.00000 -0.00000 -0.00001 -0.00001 1.20735 D58 -2.07056 -0.00000 -0.00000 -0.00001 -0.00001 -2.07057 D59 -0.21056 0.00000 -0.00000 -0.00000 -0.00000 -0.21056 D60 -2.56404 -0.00000 -0.00000 -0.00000 -0.00000 -2.56404 D61 2.31460 0.00000 0.00000 -0.00000 0.00000 2.31460 D62 -0.03888 -0.00000 0.00000 0.00000 0.00000 -0.03888 D63 3.13411 -0.00000 -0.00000 -0.00000 -0.00000 3.13410 D64 -0.20307 0.00000 -0.00000 -0.00000 -0.00000 -0.20307 D65 -0.02193 -0.00000 -0.00000 0.00000 -0.00000 -0.02193 D66 2.92408 0.00000 -0.00000 -0.00000 -0.00000 2.92408 D67 -2.84461 -0.00000 -0.00000 -0.00000 -0.00000 -2.84461 D68 0.47833 -0.00000 -0.00000 -0.00000 -0.00000 0.47832 D69 0.48858 -0.00000 -0.00000 -0.00000 -0.00000 0.48858 D70 -2.47167 -0.00000 -0.00000 -0.00000 -0.00000 -2.47167 D71 -0.26095 0.00000 0.00000 0.00000 0.00000 -0.26095 D72 2.68648 0.00000 0.00000 0.00000 0.00000 2.68649 D73 2.75805 0.00000 0.00000 0.00001 0.00001 2.75806 D74 -0.24238 0.00000 0.00000 0.00000 0.00000 -0.24238 D75 -0.09831 0.00000 -0.00000 0.00000 0.00000 -0.09830 D76 3.01677 0.00000 -0.00000 0.00000 0.00000 3.01677 D77 1.23908 -0.00000 -0.00000 0.00000 0.00000 1.23908 D78 -1.92903 -0.00000 -0.00000 0.00000 0.00000 -1.92903 D79 -2.69401 -0.00000 -0.00000 0.00000 0.00000 -2.69401 D80 0.42106 -0.00000 -0.00000 0.00000 0.00000 0.42106 D81 0.00583 0.00000 0.00000 0.00000 0.00000 0.00583 D82 -3.13555 0.00000 0.00000 0.00000 0.00000 -3.13555 D83 3.14086 -0.00000 -0.00000 0.00000 0.00000 3.14086 D84 -0.00052 0.00000 -0.00000 0.00000 0.00000 -0.00052 D85 -3.13418 -0.00000 -0.00000 0.00000 0.00000 -3.13418 D86 0.00742 -0.00000 -0.00000 0.00000 0.00000 0.00742 D87 0.00719 -0.00000 -0.00000 0.00000 0.00000 0.00719 D88 -3.13439 -0.00000 -0.00000 0.00000 0.00000 -3.13439 D89 -3.14119 -0.00000 -0.00000 -0.00000 -0.00000 -3.14119 D90 0.00101 -0.00000 -0.00000 0.00000 0.00000 0.00101 D91 0.00039 0.00000 -0.00000 0.00000 -0.00000 0.00039 D92 -3.14059 0.00000 -0.00000 0.00000 0.00000 -3.14059 D93 3.14150 0.00000 0.00000 0.00000 0.00000 3.14151 D94 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D95 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 D96 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D97 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D98 3.14154 -0.00000 0.00000 0.00000 0.00000 3.14155 D99 3.14059 -0.00000 -0.00000 -0.00000 -0.00000 3.14059 D100 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D103 3.14134 -0.00000 -0.00000 -0.00000 -0.00000 3.14134 D104 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D105 0.00020 0.00000 -0.00000 -0.00000 -0.00000 0.00020 D106 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D107 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D108 -0.00037 -0.00000 -0.00000 -0.00000 -0.00000 -0.00037 D109 -0.00022 -0.00000 -0.00000 0.00000 0.00000 -0.00022 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D112 -0.00007 0.00000 -0.00000 0.00000 0.00000 -0.00007 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 0.000007 0.000004 NO Predicted change in Energy=-3.965353D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.719764 5.281701 7.311784 2 9 0 -1.128772 7.884178 3.769942 3 9 0 3.828359 9.716993 3.940583 4 8 0 3.138022 5.679892 4.877276 5 1 0 3.379420 5.430003 3.959345 6 7 0 5.331463 7.395636 0.972580 7 7 0 4.505900 5.995415 2.525108 8 7 0 5.001344 7.111093 3.113197 9 7 0 2.013784 7.548694 8.470637 10 7 0 -0.436353 9.368650 15.443563 11 6 0 4.724152 6.216566 1.243094 12 6 0 5.483697 7.931683 2.170243 13 6 0 4.931723 7.264494 4.557002 14 6 0 3.526726 6.991182 5.057118 15 6 0 2.378586 8.046072 4.916258 16 6 0 1.041242 7.522784 4.559583 17 6 0 0.086289 8.351870 4.104518 18 6 0 0.279122 9.783059 4.201030 19 6 0 1.554903 10.216801 4.184863 20 6 0 2.587703 9.397972 4.378463 21 6 0 3.032912 7.619431 6.288959 22 6 0 2.283415 6.931338 7.359956 23 6 0 1.079206 5.486007 8.889677 24 6 0 1.328093 6.745121 9.354872 25 6 0 0.941330 7.293275 10.668019 26 6 0 0.251709 6.520040 11.608616 27 6 0 -0.104782 7.048496 12.836306 28 6 0 0.226594 8.371410 13.145609 29 6 0 0.915444 9.153922 12.215109 30 6 0 1.266858 8.614879 10.989454 31 6 0 -0.140320 8.923366 14.417040 32 1 0 4.435287 5.502925 0.484872 33 1 0 5.925245 8.890702 2.397081 34 1 0 0.835675 6.468178 4.681437 35 1 0 -0.580285 10.402387 4.451533 36 1 0 3.638391 8.424927 6.690566 37 1 0 0.566369 4.672218 9.379685 38 1 0 -0.012414 5.492798 11.386300 39 1 0 -0.638810 6.441499 13.558002 40 1 0 1.172076 10.179234 12.455168 41 1 0 1.800319 9.214615 10.263083 42 1 0 5.272311 8.263581 4.809162 43 1 0 5.593302 6.530911 5.024309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.237527 0.000000 3 F 5.956760 5.287861 0.000000 4 O 2.845496 4.928549 4.201445 0.000000 5 H 3.743702 5.136404 4.310474 0.981486 0.000000 6 N 7.595960 7.056809 4.056730 4.796000 4.073691 7 N 5.584283 6.071785 4.038908 2.739222 1.909367 8 N 5.634144 6.213477 2.975093 2.938074 2.484485 9 N 2.562937 5.664339 5.339999 4.203401 5.167743 10 N 9.352957 11.787982 12.273046 11.748596 12.726363 11 C 6.835885 6.589584 4.509088 4.001388 3.131295 12 C 6.901090 6.803384 3.010245 4.230931 3.726563 13 C 4.673005 6.142725 2.759010 2.414726 2.476327 14 C 3.357225 4.912019 2.961027 1.379462 1.914180 15 C 3.716765 3.693482 2.417801 2.485372 2.959928 16 C 3.613511 2.337327 3.600797 2.809567 3.194855 17 C 4.730828 1.344266 3.986668 4.129127 4.404894 18 C 5.658132 2.402862 3.559394 5.046444 5.349706 19 C 5.844658 3.579860 2.340531 4.854817 5.127686 20 C 5.128487 4.058824 1.353788 3.791541 4.067832 21 C 2.869758 4.871873 3.247672 2.401189 3.215706 22 C 1.743940 5.043721 4.673204 2.908638 3.875486 23 C 1.715167 6.069438 7.067716 4.513942 5.440799 24 C 2.543465 6.206858 6.663173 4.945647 5.920236 25 C 3.989573 7.226199 7.711533 6.400091 7.377152 26 C 4.706530 8.075358 9.044980 7.372082 8.335593 27 C 6.080368 9.162199 10.085850 8.702587 9.672623 28 C 6.768262 9.485650 9.975762 9.169843 10.147889 29 C 6.299493 8.781339 8.790330 8.417394 9.385968 30 C 4.984019 7.641617 7.580404 7.033784 8.001799 31 C 8.197944 10.743261 11.231047 10.595978 11.573917 32 H 7.350492 6.886276 5.483490 4.583385 3.632097 33 H 7.407110 7.256514 2.731682 4.922325 4.571470 34 H 3.017957 2.587457 4.478820 2.441423 2.840750 35 H 6.300213 2.665854 4.490766 6.025696 6.375430 36 H 3.734556 5.616787 3.044328 3.327703 4.061553 37 H 2.444996 6.682770 8.103961 5.282092 6.153664 38 H 4.432458 8.060637 9.382647 7.233786 8.165057 39 H 6.776669 9.905934 11.098614 9.497343 10.454833 40 H 7.123215 9.273314 8.931275 9.029589 9.980310 41 H 4.917770 7.246414 6.658779 6.579562 7.520237 42 H 5.270229 6.495983 2.225272 3.351907 3.512035 43 H 4.668765 6.970727 3.800079 2.602739 2.692104 6 7 8 9 10 6 N 0.000000 7 N 2.247781 0.000000 8 N 2.184533 1.355009 0.000000 9 N 8.200688 6.631186 6.149729 0.000000 10 N 15.702543 14.236961 13.663932 7.611643 0.000000 11 C 1.353592 1.319130 2.091482 7.833137 15.434370 12 C 1.320954 2.197988 1.339849 7.202911 14.604550 13 C 3.609026 2.433203 1.453599 4.889957 12.319128 14 C 4.483761 2.891610 2.442889 3.775172 11.368227 15 C 4.969421 3.801087 3.317239 3.607503 10.977124 16 C 5.593636 4.298349 4.236028 4.030242 11.137842 17 C 6.183468 5.251702 5.165269 4.839765 11.396532 18 C 6.453591 5.917822 5.533729 5.121619 11.272896 19 C 5.704397 5.411403 4.761497 5.069243 11.464850 20 C 4.810157 4.323402 3.557580 4.527151 11.470929 21 C 5.796319 4.355881 3.770755 2.409013 9.944966 22 C 7.092584 5.402883 5.045237 1.299015 8.870306 23 C 9.187426 7.246341 7.168806 2.302978 7.766934 24 C 9.311980 7.570085 7.251566 1.377597 6.860636 25 C 10.643556 8.983184 8.578592 2.458431 5.386187 26 C 11.819300 10.044077 9.750924 3.742987 4.826471 27 C 13.054550 11.344081 10.982499 4.878277 3.505829 28 C 13.236105 11.694138 11.181947 5.072108 2.591250 29 C 12.206033 10.805723 10.183935 4.219499 3.506619 30 C 10.878664 9.433882 8.845518 2.835328 4.827855 31 C 14.595475 13.098790 12.549818 6.472218 1.157438 32 H 2.150196 2.100023 3.132844 8.591931 16.199973 33 H 2.148722 3.227014 2.129184 7.347693 14.522708 34 H 5.901518 4.282968 4.497278 4.112602 11.218473 35 H 7.489488 7.000128 6.616520 5.570094 11.041469 36 H 6.051554 4.899606 4.047391 2.564328 9.700984 37 H 10.040048 8.015983 8.055184 3.345968 7.735149 38 H 11.858474 9.959343 9.808205 4.102839 5.627018 39 H 13.962357 12.181617 11.889224 5.843238 3.487770 40 H 12.525924 11.279398 10.552214 4.848165 3.489211 41 H 10.104015 8.806797 8.111242 2.456364 5.644803 42 H 3.933979 3.308907 2.068321 4.953328 12.120252 43 H 4.151244 2.777626 2.083117 5.072080 12.368118 11 12 13 14 15 11 C 0.000000 12 C 2.092400 0.000000 13 C 3.481842 2.538983 0.000000 14 C 4.071933 3.612246 1.516190 0.000000 15 C 4.726617 4.146733 2.694149 1.565523 0.000000 16 C 5.125342 5.060785 3.899047 2.589937 1.479709 17 C 5.852952 5.748911 4.986517 3.820409 2.450930 18 C 6.420868 5.885515 5.302507 4.367424 2.817165 19 C 5.890673 4.971507 4.500836 3.879889 2.434226 20 C 4.951394 3.925942 3.174592 2.671137 1.469893 21 C 5.503551 4.802881 2.594444 1.468326 1.579390 22 C 6.624508 6.178642 3.870540 2.617722 2.687629 23 C 8.502328 8.398313 6.064402 4.790032 4.902079 24 C 8.809854 8.384263 6.022911 4.833759 4.743133 25 C 10.212652 9.656752 7.298534 6.185284 5.976216 26 C 11.293312 10.883442 8.496000 7.339607 7.186100 27 C 12.586234 12.073774 9.693293 8.585272 8.359991 28 C 12.905086 12.177403 9.855338 8.844184 8.512293 29 C 11.979959 11.102348 8.851386 7.920421 7.526044 30 C 10.615852 9.799335 7.525372 6.552557 6.200257 31 C 14.301843 13.512847 11.211505 10.236636 9.868100 32 H 1.080568 3.136638 4.464505 4.893447 5.507703 33 H 3.150447 1.079879 2.880433 4.054241 4.431528 34 H 5.196708 5.481975 4.174591 2.767025 2.219339 35 H 7.480122 6.934013 6.343479 5.373136 3.810919 36 H 5.977516 4.907318 2.751620 2.176292 2.208803 37 H 9.266947 9.315594 7.002463 5.729389 5.881259 38 H 11.218001 11.004140 8.615261 7.404675 7.355103 39 H 13.433873 13.014869 10.617258 9.482557 9.292959 40 H 12.410906 11.376346 9.220179 8.392807 7.927245 41 H 9.944713 8.983721 6.794706 5.918295 5.503492 42 H 4.148203 2.668096 1.085247 2.174292 2.903864 43 H 3.892534 3.181174 1.092797 2.117465 3.555529 16 17 18 19 20 16 C 0.000000 17 C 1.344025 0.000000 18 C 2.412100 1.447342 0.000000 19 C 2.768030 2.375132 1.347595 0.000000 20 C 2.437350 2.725150 2.347194 1.332155 0.000000 21 C 2.639475 3.740432 4.077264 3.654868 2.647907 22 C 3.120079 4.176500 4.704074 4.626685 3.881517 23 C 4.785354 5.665404 6.410007 6.688944 6.158740 24 C 4.866399 5.629382 6.073837 6.231613 5.778311 25 C 6.113562 6.703078 6.961285 7.138262 6.833652 26 C 7.163639 7.726218 8.094465 8.395026 8.124929 27 C 8.369138 8.830596 9.066047 9.361633 9.181755 28 C 8.666237 9.042201 9.055441 9.244719 9.137369 29 C 7.828379 8.192220 8.063881 8.125482 8.016796 30 C 6.525857 6.990369 6.958661 6.996540 6.786978 31 C 10.026325 10.330831 10.260695 10.451995 10.413472 32 H 5.674737 6.334990 7.028732 6.648848 5.809045 33 H 5.513720 6.107298 5.994101 4.904549 3.914382 34 H 1.081342 2.107774 3.395435 3.849163 3.427111 35 H 3.306529 2.183886 1.088531 2.159764 3.324204 36 H 3.478525 4.394361 4.396248 3.718909 2.719666 37 H 5.620020 6.449629 7.281599 7.661970 7.171525 38 H 7.199660 7.823579 8.373735 8.754050 8.433313 39 H 9.217554 9.671797 9.978054 10.340262 10.169320 40 H 8.331514 8.616934 8.311746 8.279246 8.236962 41 H 5.997367 6.450593 6.275799 6.165173 5.939895 42 H 4.302676 5.234419 5.254577 4.245462 2.946094 43 H 4.681990 5.872741 6.284485 5.531647 4.203663 21 22 23 24 25 21 C 0.000000 22 C 1.477245 0.000000 23 C 3.890013 2.424695 0.000000 24 C 3.615335 2.219686 1.365181 0.000000 25 C 4.863873 3.588240 2.539238 1.474589 0.000000 26 C 6.102664 4.727378 3.024336 2.507713 1.399354 27 C 7.282777 5.975585 4.406709 3.776976 2.419863 28 C 7.446781 6.306988 5.212049 4.269403 2.794938 29 C 6.477467 5.512144 4.953677 3.762120 2.419951 30 C 5.119035 4.128069 3.772813 2.484270 1.398544 31 C 8.822435 7.723024 6.622268 5.703204 4.228750 32 H 6.335114 7.344229 9.050099 9.480222 10.913733 33 H 5.012827 6.460043 8.788051 8.610934 9.787727 34 H 2.955902 3.079762 4.328192 4.707459 6.044097 35 H 4.916926 5.357973 6.828017 6.407826 7.115236 36 H 1.084766 2.124817 4.474680 3.906117 4.937094 37 H 4.931784 3.482984 1.079520 2.208567 2.944544 38 H 6.307097 4.853007 2.724851 2.737147 2.160387 39 H 8.228491 6.869871 5.065354 4.650505 3.402113 40 H 6.930905 6.143703 5.894721 4.629180 3.402339 41 H 4.456182 3.724900 4.038411 2.673246 2.143218 42 H 2.760369 4.149086 6.476700 6.206936 7.350176 43 H 3.056110 4.070742 6.034065 6.082077 7.353468 26 27 28 29 30 26 C 0.000000 27 C 1.383320 0.000000 28 C 2.406356 1.398420 0.000000 29 C 2.783111 2.420654 1.397380 0.000000 30 C 2.408784 2.783130 2.406332 1.384301 0.000000 31 C 3.717110 2.452574 1.433813 2.452814 3.718019 32 H 11.927888 13.249865 13.646815 12.779574 11.404798 33 H 11.075262 12.195588 12.176828 11.025473 9.777807 34 H 6.951943 8.229406 8.696866 7.998487 6.677224 35 H 8.184660 9.043180 8.964534 8.004310 7.025064 36 H 6.267808 7.326392 7.301425 6.202132 4.913317 37 H 2.912317 4.247984 5.289769 5.314805 4.315856 38 H 1.083703 2.128672 3.382115 3.866739 3.397265 39 H 2.144598 1.083733 2.154889 3.402397 3.866858 40 H 3.866966 3.402522 2.153804 1.083861 2.145812 41 H 3.386648 3.865612 3.390658 2.144083 1.082533 42 H 8.630119 9.737792 9.745113 8.638463 7.373132 43 H 8.478551 9.683147 9.906791 8.970515 7.657936 31 32 33 34 35 31 C 0.000000 32 H 15.057918 0.000000 33 H 13.463713 4.165759 0.000000 34 H 10.087739 5.612493 6.081993 0.000000 35 H 10.084265 8.055748 6.987695 4.187577 0.000000 36 H 8.615422 6.905344 4.886785 3.964932 5.169220 37 H 6.629224 9.735312 9.760632 5.037016 7.644366 38 H 4.579360 11.773839 11.296354 6.828309 8.515723 39 H 2.673219 14.054683 13.177693 8.998235 9.930752 40 H 2.673674 13.259125 11.199020 8.620673 8.196264 41 H 4.594155 10.785783 8.887853 6.295096 6.391572 42 H 11.047317 5.198203 2.576381 4.787852 6.241416 43 H 11.261512 4.796274 3.546989 4.770378 7.309553 36 37 38 39 40 36 H 0.000000 37 H 5.545404 0.000000 38 H 6.631416 2.243846 0.000000 39 H 8.330073 4.694800 2.451264 0.000000 40 H 6.510832 6.336616 4.950574 4.297233 0.000000 41 H 4.094508 4.789196 4.289468 4.949345 2.475968 42 H 2.497080 7.478868 8.880558 10.714641 8.884991 43 H 3.191455 6.906091 8.542638 10.567456 9.384837 41 42 43 41 H 0.000000 42 H 6.534864 0.000000 43 H 7.002409 1.775237 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3198151 0.0637398 0.0616083 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.1207461823 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-980.chk" B after Tr= -0.000006 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= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2294 1631. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2852 1854. Error on total polarization charges = 0.00951 SCF Done: E(RCAM-B3LYP) = -1754.11767142 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 -0.000001028 0.000000154 -0.000000477 2 9 0.000000549 0.000001951 -0.000000450 3 9 0.000001392 -0.000000192 0.000000579 4 8 -0.000000553 -0.000000082 -0.000000103 5 1 -0.000000459 -0.000000026 -0.000000240 6 7 0.000000846 -0.000000396 0.000000510 7 7 -0.000000134 -0.000000303 0.000000054 8 7 0.000000341 -0.000000523 0.000000298 9 7 -0.000000262 -0.000000233 -0.000000068 10 7 -0.000000508 -0.000000404 -0.000000175 11 6 0.000000313 -0.000000050 0.000000116 12 6 0.000000951 -0.000000588 0.000000535 13 6 0.000000205 -0.000000801 0.000000487 14 6 -0.000000070 -0.000000122 0.000000092 15 6 0.000000550 0.000000095 0.000000058 16 6 0.000000286 0.000000886 -0.000000216 17 6 0.000000882 0.000001474 -0.000000157 18 6 0.000001305 0.000001288 0.000000120 19 6 0.000001385 0.000000698 0.000000390 20 6 0.000001270 0.000000324 0.000000375 21 6 0.000000138 -0.000000337 0.000000268 22 6 -0.000000355 -0.000000063 -0.000000144 23 6 -0.000001208 0.000000098 -0.000000477 24 6 -0.000000749 -0.000000065 -0.000000286 25 6 -0.000000708 -0.000000141 -0.000000227 26 6 -0.000001185 0.000000003 -0.000000448 27 6 -0.000001136 -0.000000097 -0.000000503 28 6 -0.000000603 -0.000000253 -0.000000178 29 6 -0.000000106 -0.000000407 0.000000044 30 6 -0.000000171 -0.000000289 0.000000052 31 6 -0.000000607 -0.000000260 0.000000016 32 1 0.000000076 0.000000154 -0.000000014 33 1 0.000001245 -0.000000849 0.000000779 34 1 -0.000000123 0.000000976 -0.000000413 35 1 0.000001638 0.000001610 0.000000106 36 1 0.000000412 -0.000000611 0.000000333 37 1 -0.000001646 0.000000247 -0.000000752 38 1 -0.000001594 0.000000155 -0.000000703 39 1 -0.000001524 0.000000040 -0.000000628 40 1 0.000000283 -0.000000529 0.000000303 41 1 0.000000197 -0.000000428 0.000000246 42 1 0.000000633 -0.000000967 0.000000583 43 1 -0.000000164 -0.000001141 0.000000317 ------------------------------------------------------------------- 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 0.000000138 RMS 0.000000039 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 33 DE= 0.00D+00 DEPred=-3.97D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 4.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00082 0.00209 0.00252 0.00489 0.01056 Eigenvalues --- 0.01276 0.01462 0.01523 0.01636 0.01806 Eigenvalues --- 0.01860 0.01889 0.01960 0.02061 0.02100 Eigenvalues --- 0.02119 0.02170 0.02176 0.02206 0.02210 Eigenvalues --- 0.02229 0.02236 0.02240 0.02268 0.02394 Eigenvalues --- 0.02432 0.02471 0.02535 0.02601 0.02607 Eigenvalues --- 0.02862 0.03662 0.04151 0.05267 0.05541 Eigenvalues --- 0.05689 0.05789 0.06366 0.06574 0.07490 Eigenvalues --- 0.08450 0.08601 0.09236 0.10341 0.12495 Eigenvalues --- 0.13005 0.14804 0.15727 0.15869 0.15977 Eigenvalues --- 0.16000 0.16002 0.16006 0.16016 0.16151 Eigenvalues --- 0.16544 0.17790 0.19263 0.20234 0.21185 Eigenvalues --- 0.22004 0.22324 0.22844 0.22931 0.23917 Eigenvalues --- 0.24007 0.24207 0.24317 0.24454 0.24991 Eigenvalues --- 0.25103 0.25782 0.25945 0.26791 0.28228 Eigenvalues --- 0.29140 0.29995 0.30664 0.32010 0.32551 Eigenvalues --- 0.33247 0.33725 0.34394 0.35003 0.35132 Eigenvalues --- 0.35292 0.35326 0.35371 0.35419 0.35473 Eigenvalues --- 0.35502 0.35630 0.35733 0.35836 0.35945 Eigenvalues --- 0.35986 0.36434 0.36739 0.40557 0.42190 Eigenvalues --- 0.42762 0.44194 0.44443 0.46053 0.46455 Eigenvalues --- 0.46900 0.47932 0.48321 0.49389 0.49852 Eigenvalues --- 0.50416 0.51277 0.52037 0.52371 0.53625 Eigenvalues --- 0.54982 0.56464 0.56992 0.58723 0.60720 Eigenvalues --- 0.65109 0.67174 1.35103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-2.42206397D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 8.16585304D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002933 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29557 -0.00000 0.00000 0.00000 0.00000 3.29557 R2 3.24120 0.00000 0.00000 0.00000 0.00000 3.24120 R3 2.54029 0.00000 0.00000 -0.00000 -0.00000 2.54029 R4 2.55829 0.00000 0.00000 -0.00000 -0.00000 2.55829 R5 1.85474 0.00000 0.00000 -0.00000 -0.00000 1.85474 R6 2.60681 0.00000 0.00000 0.00000 0.00000 2.60681 R7 2.55792 -0.00000 0.00000 -0.00000 -0.00000 2.55792 R8 2.49624 -0.00000 0.00000 -0.00000 -0.00000 2.49624 R9 2.56060 0.00000 0.00000 -0.00000 -0.00000 2.56060 R10 2.49279 0.00000 0.00000 -0.00000 -0.00000 2.49279 R11 2.53195 0.00000 0.00000 -0.00000 -0.00000 2.53195 R12 2.74690 0.00000 0.00000 0.00000 0.00000 2.74691 R13 2.45478 -0.00000 0.00000 -0.00000 -0.00000 2.45478 R14 2.60328 0.00000 0.00000 0.00000 0.00000 2.60328 R15 2.18724 -0.00000 0.00000 0.00000 0.00000 2.18724 R16 2.04198 -0.00000 0.00000 -0.00000 -0.00000 2.04198 R17 2.04068 -0.00000 0.00000 0.00000 0.00000 2.04068 R18 2.86518 0.00000 0.00000 -0.00000 -0.00000 2.86518 R19 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R20 2.06509 -0.00000 0.00000 0.00000 0.00000 2.06509 R21 2.95841 0.00000 0.00000 -0.00001 -0.00001 2.95840 R22 2.77473 -0.00000 0.00000 0.00000 0.00000 2.77474 R23 2.79624 0.00000 0.00000 0.00000 0.00000 2.79625 R24 2.77770 0.00000 0.00000 0.00000 0.00000 2.77770 R25 2.98461 -0.00000 0.00000 -0.00000 -0.00000 2.98461 R26 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73508 -0.00000 0.00000 0.00000 0.00000 2.73508 R29 2.54658 -0.00000 0.00000 -0.00000 -0.00000 2.54658 R30 2.05703 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R31 2.51741 0.00000 0.00000 -0.00000 -0.00000 2.51741 R32 2.79159 -0.00000 0.00000 0.00000 0.00000 2.79159 R33 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R34 2.57982 -0.00000 0.00000 -0.00000 -0.00000 2.57982 R35 2.04000 0.00000 0.00000 0.00000 0.00000 2.04000 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R38 2.64287 0.00000 0.00000 -0.00000 -0.00000 2.64287 R39 2.61410 -0.00000 0.00000 0.00000 0.00000 2.61410 R40 2.04790 0.00000 0.00000 -0.00000 -0.00000 2.04790 R41 2.64263 0.00000 0.00000 0.00000 0.00000 2.64263 R42 2.04796 0.00000 0.00000 -0.00000 -0.00000 2.04796 R43 2.64066 0.00000 0.00000 0.00000 0.00000 2.64066 R44 2.70951 0.00000 0.00000 0.00000 0.00000 2.70951 R45 2.61595 -0.00000 0.00000 0.00000 0.00000 2.61595 R46 2.04820 0.00000 0.00000 -0.00000 -0.00000 2.04820 R47 2.04569 -0.00000 0.00000 0.00000 0.00000 2.04569 A1 1.55341 0.00000 0.00000 0.00000 0.00000 1.55341 A2 1.86988 -0.00000 0.00000 -0.00000 -0.00000 1.86988 A3 1.79670 0.00000 0.00000 -0.00000 -0.00000 1.79670 A4 1.79596 -0.00000 0.00000 0.00000 0.00000 1.79596 A5 1.90759 -0.00000 0.00000 -0.00000 -0.00000 1.90759 A6 2.09493 0.00000 0.00000 0.00000 0.00000 2.09493 A7 2.28055 -0.00000 0.00000 -0.00000 -0.00000 2.28054 A8 1.95509 0.00000 0.00000 0.00000 0.00000 1.95509 A9 1.99818 0.00000 0.00000 -0.00000 -0.00000 1.99818 A10 2.15915 -0.00000 0.00000 0.00000 0.00000 2.15915 A11 2.12586 -0.00000 0.00000 -0.00000 -0.00000 2.12586 A12 1.92630 -0.00000 0.00000 0.00000 0.00000 1.92630 A13 2.21175 -0.00000 0.00000 0.00000 0.00000 2.21175 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A16 1.88905 -0.00000 0.00000 -0.00000 -0.00000 1.88905 A17 1.90171 -0.00000 0.00000 0.00000 0.00000 1.90171 A18 1.96073 0.00000 0.00000 -0.00000 -0.00000 1.96073 A19 1.87438 -0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.90566 0.00000 0.00000 -0.00000 -0.00000 1.90566 A21 1.97085 -0.00000 0.00000 0.00000 0.00000 1.97085 A22 2.00660 -0.00000 0.00000 0.00000 0.00000 2.00660 A23 2.00571 -0.00000 0.00000 0.00000 0.00000 2.00571 A24 2.12758 0.00000 0.00000 -0.00000 -0.00000 2.12758 A25 2.10743 0.00000 0.00000 -0.00000 -0.00000 2.10742 A26 2.03334 -0.00000 0.00000 0.00000 0.00000 2.03334 A27 2.15115 0.00000 0.00000 0.00000 0.00000 2.15115 A28 1.94512 -0.00000 0.00000 -0.00000 -0.00000 1.94512 A29 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A30 2.10308 0.00000 0.00000 0.00000 0.00000 2.10308 A31 2.10090 0.00000 0.00000 0.00000 0.00000 2.10090 A32 2.08237 -0.00000 0.00000 -0.00000 -0.00000 2.08237 A33 2.09983 -0.00000 0.00000 0.00000 0.00000 2.09983 A34 2.10817 -0.00000 0.00000 0.00000 0.00000 2.10817 A35 2.07266 -0.00000 0.00000 -0.00000 -0.00000 2.07266 A36 2.08603 0.00000 0.00000 -0.00000 -0.00000 2.08603 A37 2.03041 -0.00000 0.00000 -0.00000 -0.00000 2.03041 A38 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A39 2.17374 -0.00000 0.00000 0.00000 0.00000 2.17374 A40 2.13458 0.00000 0.00000 0.00001 0.00001 2.13458 A41 2.05494 0.00000 0.00000 0.00000 0.00000 2.05494 A42 2.11606 0.00000 0.00000 0.00000 0.00000 2.11606 A43 2.10389 -0.00000 0.00000 -0.00001 -0.00001 2.10388 A44 2.18899 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2.10133 A63 2.07302 0.00000 0.00000 0.00000 0.00000 2.07302 A64 2.09050 0.00000 0.00000 -0.00000 -0.00000 2.09050 A65 2.09906 -0.00000 0.00000 0.00000 0.00000 2.09906 A66 2.09362 0.00000 0.00000 -0.00000 -0.00000 2.09362 A67 2.09357 -0.00000 0.00000 0.00000 0.00000 2.09357 A68 2.09401 0.00000 0.00000 -0.00000 -0.00000 2.09401 A69 2.09561 -0.00000 0.00000 0.00000 0.00000 2.09561 A70 2.09054 -0.00000 0.00000 -0.00000 -0.00000 2.09054 A71 2.09321 0.00000 0.00000 -0.00000 -0.00000 2.09321 A72 2.09943 -0.00000 0.00000 0.00000 0.00000 2.09943 A73 2.10875 -0.00000 0.00000 0.00000 0.00000 2.10875 A74 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A75 2.09840 -0.00000 0.00000 0.00000 0.00000 2.09840 A76 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 A77 3.14190 -0.00000 0.00000 -0.00000 -0.00000 3.14190 D1 0.00965 0.00000 0.00000 -0.00000 -0.00000 0.00965 D2 3.12617 0.00000 0.00000 0.00000 0.00000 3.12617 D3 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00834 D4 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D5 -0.81251 -0.00000 0.00000 -0.00001 -0.00001 -0.81252 D6 1.73710 0.00000 0.00000 -0.00001 -0.00001 1.73709 D7 2.95829 0.00000 0.00000 -0.00001 -0.00001 2.95828 D8 -0.00830 -0.00000 0.00000 0.00000 0.00000 -0.00830 D9 3.13388 -0.00000 0.00000 -0.00000 -0.00000 3.13388 D10 0.00790 0.00000 0.00000 -0.00000 -0.00000 0.00790 D11 -3.13075 -0.00000 0.00000 -0.00000 -0.00000 -3.13075 D12 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D13 3.12682 0.00000 0.00000 0.00001 0.00001 3.12683 D14 0.00520 0.00000 0.00000 0.00000 0.00000 0.00520 D15 -3.13696 -0.00000 0.00000 0.00000 0.00000 -3.13696 D16 -0.00531 -0.00000 0.00000 0.00000 0.00000 -0.00531 D17 3.13347 0.00000 0.00000 0.00000 0.00000 3.13347 D18 -3.12995 -0.00000 0.00000 -0.00001 -0.00001 -3.12996 D19 0.00883 -0.00000 0.00000 -0.00001 -0.00001 0.00882 D20 -0.87255 0.00000 0.00000 0.00002 0.00002 -0.87253 D21 -3.02817 -0.00000 0.00000 0.00002 0.00002 -3.02815 D22 1.18465 0.00000 0.00000 0.00002 0.00002 1.18467 D23 2.25056 0.00000 0.00000 0.00003 0.00003 2.25059 D24 0.09494 0.00000 0.00000 0.00003 0.00003 0.09497 D25 -1.97543 0.00000 0.00000 0.00003 0.00003 -1.97539 D26 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D27 -3.12616 -0.00000 0.00000 -0.00000 -0.00000 -3.12616 D28 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D29 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D30 1.14774 0.00000 0.00000 -0.00000 -0.00000 1.14774 D31 -1.35552 0.00000 0.00000 -0.00001 -0.00001 -1.35553 D32 -2.66387 -0.00000 0.00000 -0.00000 -0.00000 -2.66388 D33 -3.02173 0.00000 0.00000 -0.00000 -0.00000 -3.02174 D34 0.75819 0.00000 0.00000 -0.00001 -0.00001 0.75818 D35 -0.55016 -0.00000 0.00000 -0.00001 -0.00001 -0.55017 D36 -0.92609 0.00000 0.00000 -0.00000 -0.00000 -0.92609 D37 2.85383 0.00000 0.00000 -0.00001 -0.00001 2.85382 D38 1.54548 -0.00000 0.00000 -0.00001 -0.00001 1.54548 D39 -0.03978 0.00000 0.00000 0.00001 0.00001 -0.03978 D40 -2.56417 -0.00000 0.00000 0.00000 0.00000 -2.56417 D41 2.45155 0.00000 0.00000 0.00001 0.00001 2.45156 D42 -0.07284 0.00000 0.00000 0.00001 0.00001 -0.07283 D43 0.09949 -0.00000 0.00000 -0.00001 -0.00001 0.09949 D44 2.67135 0.00000 0.00000 -0.00000 -0.00000 2.67134 D45 -2.35967 0.00000 0.00000 -0.00000 -0.00000 -2.35967 D46 0.21218 0.00000 0.00000 -0.00000 -0.00000 0.21218 D47 -2.85956 -0.00000 0.00000 -0.00002 -0.00002 -2.85957 D48 0.29634 -0.00000 0.00000 -0.00001 -0.00001 0.29633 D49 -0.26482 -0.00000 0.00000 -0.00001 -0.00001 -0.26483 D50 2.89108 -0.00000 0.00000 -0.00001 -0.00001 2.89107 D51 2.31202 -0.00000 0.00000 -0.00002 -0.00002 2.31200 D52 -0.81527 -0.00000 0.00000 -0.00002 -0.00002 -0.81528 D53 0.04438 0.00000 0.00000 0.00002 0.00002 0.04440 D54 3.04964 0.00000 0.00000 0.00002 0.00002 3.04966 D55 -2.50708 0.00000 0.00000 0.00002 0.00002 -2.50706 D56 0.49818 0.00000 0.00000 0.00001 0.00001 0.49820 D57 1.20735 0.00000 0.00000 0.00003 0.00003 1.20738 D58 -2.07057 0.00000 0.00000 0.00002 0.00002 -2.07055 D59 -0.21056 -0.00000 0.00000 0.00001 0.00001 -0.21055 D60 -2.56404 -0.00000 0.00000 0.00001 0.00001 -2.56404 D61 2.31460 -0.00000 0.00000 -0.00000 -0.00000 2.31460 D62 -0.03888 -0.00000 0.00000 -0.00000 -0.00000 -0.03889 D63 3.13410 0.00000 0.00000 0.00000 0.00000 3.13411 D64 -0.20307 -0.00000 0.00000 0.00000 0.00000 -0.20306 D65 -0.02193 -0.00000 0.00000 0.00000 0.00000 -0.02193 D66 2.92408 -0.00000 0.00000 0.00000 0.00000 2.92408 D67 -2.84461 -0.00000 0.00000 0.00000 0.00000 -2.84460 D68 0.47832 0.00000 0.00000 0.00001 0.00001 0.47833 D69 0.48858 0.00000 0.00000 0.00000 0.00000 0.48858 D70 -2.47167 0.00000 0.00000 0.00001 0.00001 -2.47167 D71 -0.26095 -0.00000 0.00000 -0.00000 -0.00000 -0.26095 D72 2.68649 -0.00000 0.00000 -0.00001 -0.00001 2.68648 D73 2.75806 0.00000 0.00000 -0.00001 -0.00001 2.75804 D74 -0.24238 -0.00000 0.00000 -0.00001 -0.00001 -0.24238 D75 -0.09830 0.00000 0.00000 0.00001 0.00001 -0.09829 D76 3.01677 0.00000 0.00000 0.00001 0.00001 3.01678 D77 1.23908 -0.00000 0.00000 0.00001 0.00001 1.23909 D78 -1.92903 0.00000 0.00000 0.00001 0.00001 -1.92902 D79 -2.69401 0.00000 0.00000 0.00001 0.00001 -2.69400 D80 0.42106 0.00000 0.00000 0.00001 0.00001 0.42107 D81 0.00583 -0.00000 0.00000 -0.00000 -0.00000 0.00583 D82 -3.13555 -0.00000 0.00000 -0.00000 -0.00000 -3.13555 D83 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D84 -0.00052 -0.00000 0.00000 -0.00000 -0.00000 -0.00052 D85 -3.13418 -0.00000 0.00000 -0.00004 -0.00004 -3.13422 D86 0.00742 -0.00000 0.00000 -0.00004 -0.00004 0.00738 D87 0.00719 -0.00000 0.00000 -0.00004 -0.00004 0.00715 D88 -3.13439 -0.00000 0.00000 -0.00004 -0.00004 -3.13443 D89 -3.14119 0.00000 0.00000 -0.00000 -0.00000 -3.14119 D90 0.00101 0.00000 0.00000 -0.00000 -0.00000 0.00100 D91 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 D92 -3.14059 -0.00000 0.00000 -0.00001 -0.00001 -3.14060 D93 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D94 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 D95 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 D96 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14157 D97 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D98 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D99 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D100 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D101 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D103 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D104 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D105 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D106 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D107 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D108 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D109 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D112 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.523064D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.719798 5.281691 7.311793 2 9 0 -1.128790 7.884170 3.769999 3 9 0 3.828335 9.716987 3.940541 4 8 0 3.138032 5.679890 4.877272 5 1 0 3.379421 5.430006 3.959338 6 7 0 5.331484 7.395630 0.972570 7 7 0 4.505885 5.995427 2.525097 8 7 0 5.001343 7.111098 3.113186 9 7 0 2.013792 7.548694 8.470634 10 7 0 -0.436383 9.368663 15.443543 11 6 0 4.724151 6.216572 1.243083 12 6 0 5.483718 7.931678 2.170233 13 6 0 4.931723 7.264503 4.556991 14 6 0 3.526730 6.991183 5.057112 15 6 0 2.378587 8.046067 4.916259 16 6 0 1.041238 7.522776 4.559599 17 6 0 0.086275 8.351862 4.104558 18 6 0 0.279105 9.783051 4.201080 19 6 0 1.554885 10.216793 4.184889 20 6 0 2.587692 9.397967 4.378459 21 6 0 3.032921 7.619431 6.288956 22 6 0 2.283431 6.931335 7.359957 23 6 0 1.079236 5.485999 8.889683 24 6 0 1.328107 6.745119 9.354872 25 6 0 0.941333 7.293276 10.668014 26 6 0 0.251675 6.520054 11.608594 27 6 0 -0.104824 7.048513 12.836281 28 6 0 0.226580 8.371417 13.145597 29 6 0 0.915467 9.153916 12.215112 30 6 0 1.266889 8.614870 10.989461 31 6 0 -0.140343 8.923376 14.417024 32 1 0 4.435278 5.502934 0.484862 33 1 0 5.925282 8.890689 2.397073 34 1 0 0.835679 6.468167 4.681447 35 1 0 -0.580297 10.402375 4.451610 36 1 0 3.638400 8.424927 6.690562 37 1 0 0.566409 4.672206 9.379697 38 1 0 -0.012474 5.492821 11.386267 39 1 0 -0.638882 6.441527 13.557964 40 1 0 1.172121 10.179221 12.455182 41 1 0 1.800377 9.214596 10.263102 42 1 0 5.272305 8.263594 4.809147 43 1 0 5.593309 6.530927 5.024300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.237524 0.000000 3 F 5.956771 5.287854 0.000000 4 O 2.845496 4.928557 4.201444 0.000000 5 H 3.743702 5.136413 4.310462 0.981486 0.000000 6 N 7.595970 7.056871 4.056723 4.796008 4.073697 7 N 5.584279 6.071795 4.038881 2.739218 1.909364 8 N 5.634144 6.213500 2.975083 2.938075 2.484487 9 N 2.562937 5.664303 5.340019 4.203402 5.167744 10 N 9.352957 11.787908 12.273069 11.748599 12.726365 11 C 6.835889 6.589621 4.509065 4.001391 3.131297 12 C 6.901099 6.803438 3.010251 4.230939 3.726570 13 C 4.673002 6.142733 2.759014 2.414727 2.476330 14 C 3.357224 4.912022 2.961031 1.379462 1.914179 15 C 3.716768 3.693483 2.417803 2.485371 2.959923 16 C 3.613513 2.337327 3.600792 2.809571 3.194855 17 C 4.730825 1.344266 3.986663 4.129133 4.404900 18 C 5.658125 2.402863 3.559393 5.046447 5.349711 19 C 5.844652 3.579857 2.340532 4.854816 5.127684 20 C 5.128491 4.058824 1.353788 3.791541 4.067827 21 C 2.869758 4.871866 3.247689 2.401191 3.215706 22 C 1.743940 5.043704 4.673221 2.908639 3.875486 23 C 1.715167 6.069413 7.067731 4.513943 5.440799 24 C 2.543465 6.206818 6.663192 4.945649 5.920237 25 C 3.989573 7.226145 7.711553 6.400093 7.377153 26 C 4.706530 8.075275 9.044995 7.372085 8.335594 27 C 6.080368 9.162112 10.085866 8.702590 9.672624 28 C 6.768262 9.485582 9.975783 9.169845 10.147890 29 C 6.299493 8.781297 8.790358 8.417396 9.385968 30 C 4.984019 7.641586 7.580432 7.033785 8.001799 31 C 8.197944 10.743189 11.231069 10.595981 11.573918 32 H 7.350495 6.886310 5.483461 4.583386 3.632098 33 H 7.407121 7.256580 2.731712 4.922335 4.571478 34 H 3.017965 2.587458 4.478813 2.441426 2.840748 35 H 6.300198 2.665858 4.490767 6.025697 6.375434 36 H 3.734554 5.616779 3.044357 3.327704 4.061553 37 H 2.444996 6.682748 8.103975 5.282093 6.153665 38 H 4.432458 8.060537 9.382656 7.233789 8.165059 39 H 6.776669 9.905831 11.098626 9.497346 10.454835 40 H 7.123215 9.273287 8.931307 9.029590 9.980310 41 H 4.917770 7.246409 6.658813 6.579562 7.520237 42 H 5.270226 6.495984 2.225281 3.351907 3.512037 43 H 4.668759 6.970736 3.800085 2.602742 2.692113 6 7 8 9 10 6 N 0.000000 7 N 2.247781 0.000000 8 N 2.184533 1.355009 0.000000 9 N 8.200699 6.631182 6.149732 0.000000 10 N 15.702554 14.236959 13.663937 7.611643 0.000000 11 C 1.353592 1.319130 2.091482 7.833140 15.434372 12 C 1.320954 2.197988 1.339849 7.202924 14.604563 13 C 3.609026 2.433204 1.453600 4.889958 12.319135 14 C 4.483770 2.891604 2.442890 3.775173 11.368229 15 C 4.969441 3.801076 3.317241 3.607497 10.977114 16 C 5.593670 4.298345 4.236038 4.030227 11.137814 17 C 6.183522 5.251708 5.165289 4.839733 11.396475 18 C 6.453649 5.917828 5.533749 5.121580 11.272827 19 C 5.704441 5.411399 4.761508 5.069217 11.464806 20 C 4.810180 4.323389 3.557583 4.527147 11.470918 21 C 5.796330 4.355875 3.770757 2.409013 9.944966 22 C 7.092595 5.402879 5.045238 1.299015 8.870306 23 C 9.187436 7.246338 7.168808 2.302978 7.766934 24 C 9.311991 7.570082 7.251569 1.377597 6.860636 25 C 10.643567 8.983181 8.578595 2.458431 5.386187 26 C 11.819311 10.044077 9.750931 3.742987 4.826471 27 C 13.054561 11.344080 10.982506 4.878278 3.505830 28 C 13.236116 11.694135 11.181951 5.072108 2.591250 29 C 12.206045 10.805719 10.183936 4.219499 3.506619 30 C 10.878675 9.433877 8.845518 2.835328 4.827855 31 C 14.595487 13.098788 12.549822 6.472218 1.157438 32 H 2.150197 2.100022 3.132844 8.591931 16.199972 33 H 2.148722 3.227014 2.129184 7.347711 14.522728 34 H 5.901544 4.282960 4.497284 4.112593 11.218455 35 H 7.489552 7.000135 6.616539 5.570040 11.041371 36 H 6.051563 4.899602 4.047392 2.564331 9.700988 37 H 10.040058 8.015980 8.055185 3.345968 7.735149 38 H 11.858485 9.959344 9.808214 4.102839 5.627018 39 H 13.962368 12.181618 11.889233 5.843238 3.487770 40 H 12.525935 11.279393 10.552213 4.848165 3.489211 41 H 10.104026 8.806790 8.111239 2.456363 5.644803 42 H 3.933978 3.308906 2.068320 4.953329 12.120259 43 H 4.151238 2.777637 2.083118 5.072082 12.368127 11 12 13 14 15 11 C 0.000000 12 C 2.092400 0.000000 13 C 3.481843 2.538982 0.000000 14 C 4.071935 3.612257 1.516190 0.000000 15 C 4.726621 4.146755 2.694146 1.565520 0.000000 16 C 5.125357 5.060819 3.899049 2.589938 1.479710 17 C 5.852982 5.748961 4.986523 3.820410 2.450931 18 C 6.420900 5.885568 5.302511 4.367424 2.817165 19 C 5.890691 4.971551 4.500835 3.879885 2.434223 20 C 4.951395 3.925969 3.174591 2.671137 1.469894 21 C 5.503554 4.802893 2.594442 1.468327 1.579389 22 C 6.624511 6.178653 3.870539 2.617722 2.687628 23 C 8.502331 8.398322 6.064401 4.790033 4.902078 24 C 8.809858 8.384274 6.022913 4.833760 4.743128 25 C 10.212655 9.656764 7.298537 6.185286 5.976209 26 C 11.293315 10.883456 8.496009 7.339610 7.186086 27 C 12.586237 12.073788 9.693303 8.585275 8.359976 28 C 12.905089 12.177416 9.855343 8.844186 8.512284 29 C 11.979962 11.102359 8.851386 7.920422 7.526042 30 C 10.615855 9.799346 7.525369 6.552557 6.200258 31 C 14.301846 13.512861 11.211511 10.236638 9.868091 32 H 1.080568 3.136638 4.464506 4.893446 5.507702 33 H 3.150447 1.079879 2.880432 4.054255 4.431561 34 H 5.196716 5.482000 4.174593 2.767025 2.219340 35 H 7.480158 6.934068 6.343478 5.373131 3.810916 36 H 5.977517 4.907327 2.751617 2.176293 2.208804 37 H 9.266950 9.315603 7.002462 5.729389 5.881259 38 H 11.218004 11.004155 8.615275 7.404678 7.355083 39 H 13.433876 13.014884 10.617272 9.482560 9.292940 40 H 12.410909 11.376356 9.220174 8.392807 7.927248 41 H 9.944715 8.983730 6.794697 5.918294 5.503501 42 H 4.148202 2.668095 1.085247 2.174292 2.903858 43 H 3.892538 3.181164 1.092797 2.117466 3.555525 16 17 18 19 20 16 C 0.000000 17 C 1.344024 0.000000 18 C 2.412101 1.447344 0.000000 19 C 2.768026 2.375129 1.347593 0.000000 20 C 2.437350 2.725151 2.347196 1.332155 0.000000 21 C 2.639473 3.740424 4.077252 3.654858 2.647909 22 C 3.120072 4.176483 4.704053 4.626670 3.881517 23 C 4.785346 5.665383 6.409982 6.688928 6.158740 24 C 4.866384 5.629348 6.073797 6.231587 5.778308 25 C 6.113541 6.703035 6.961233 7.138229 6.833646 26 C 7.163603 7.726153 8.094392 8.394977 8.124913 27 C 8.369101 8.830528 9.065970 9.361582 9.181739 28 C 8.666211 9.042148 9.055377 9.244679 9.137360 29 C 7.828367 8.192188 8.063838 8.125457 8.016797 30 C 6.525850 6.990344 6.958627 6.996521 6.786981 31 C 10.026298 10.330776 10.260628 10.451953 10.413462 32 H 5.674746 6.335015 7.028759 6.648860 5.809041 33 H 5.513764 6.107360 5.994169 4.904611 3.914426 34 H 1.081342 2.107774 3.395436 3.849159 3.427110 35 H 3.306529 2.183888 1.088531 2.159764 3.324205 36 H 3.478524 4.394354 4.396235 3.718900 2.719671 37 H 5.620014 6.449611 7.281577 7.661956 7.171526 38 H 7.199613 7.823500 8.373650 8.753992 8.433291 39 H 9.217510 9.671717 9.977964 10.340203 10.169298 40 H 8.331510 8.616914 8.311716 8.279231 8.236968 41 H 5.997375 6.450591 6.275789 6.165172 5.939909 42 H 4.302674 5.234419 5.254573 4.245456 2.946089 43 H 4.681993 5.872747 6.284486 5.531644 4.203661 21 22 23 24 25 21 C 0.000000 22 C 1.477245 0.000000 23 C 3.890013 2.424695 0.000000 24 C 3.615336 2.219686 1.365181 0.000000 25 C 4.863873 3.588240 2.539237 1.474589 0.000000 26 C 6.102664 4.727378 3.024336 2.507713 1.399354 27 C 7.282778 5.975585 4.406709 3.776976 2.419863 28 C 7.446781 6.306988 5.212049 4.269403 2.794938 29 C 6.477467 5.512143 4.953677 3.762120 2.419951 30 C 5.119035 4.128068 3.772813 2.484270 1.398544 31 C 8.822435 7.723024 6.622268 5.703204 4.228750 32 H 6.335115 7.344230 9.050101 9.480222 10.913733 33 H 5.012844 6.460059 8.788065 8.610950 9.787745 34 H 2.955904 3.079761 4.328190 4.707450 6.044084 35 H 4.916906 5.357942 6.827979 6.407769 7.115162 36 H 1.084766 2.124817 4.474680 3.906118 4.937097 37 H 4.931784 3.482985 1.079520 2.208567 2.944544 38 H 6.307098 4.853007 2.724850 2.737147 2.160387 39 H 8.228492 6.869871 5.065354 4.650505 3.402113 40 H 6.930905 6.143703 5.894721 4.629180 3.402339 41 H 4.456182 3.724900 4.038411 2.673246 2.143218 42 H 2.760366 4.149085 6.476700 6.206938 7.350180 43 H 3.056106 4.070739 6.034064 6.082079 7.353473 26 27 28 29 30 26 C 0.000000 27 C 1.383320 0.000000 28 C 2.406356 1.398421 0.000000 29 C 2.783112 2.420654 1.397380 0.000000 30 C 2.408784 2.783130 2.406332 1.384301 0.000000 31 C 3.717110 2.452574 1.433813 2.452814 3.718019 32 H 11.927888 13.249864 13.646814 12.779574 11.404799 33 H 11.075282 12.195609 12.176848 11.025491 9.777824 34 H 6.951915 8.229378 8.696849 7.998482 6.677223 35 H 8.184560 9.043073 8.964443 8.004244 7.025010 36 H 6.267814 7.326398 7.301428 6.202133 4.913317 37 H 2.912316 4.247984 5.289768 5.314805 4.315856 38 H 1.083703 2.128672 3.382115 3.866739 3.397265 39 H 2.144598 1.083733 2.154889 3.402397 3.866858 40 H 3.866966 3.402522 2.153804 1.083861 2.145812 41 H 3.386648 3.865612 3.390658 2.144083 1.082533 42 H 8.630130 9.737803 9.745120 8.638462 7.373129 43 H 8.478568 9.683164 9.906798 8.970511 7.657929 31 32 33 34 35 31 C 0.000000 32 H 15.057917 0.000000 33 H 13.463733 4.165759 0.000000 34 H 10.087721 5.612497 6.082026 0.000000 35 H 10.084169 8.055781 6.987766 4.187577 0.000000 36 H 8.615426 6.905344 4.886800 3.964934 5.169198 37 H 6.629224 9.735315 9.760644 5.037016 7.644332 38 H 4.579360 11.773837 11.296375 6.828270 8.515610 39 H 2.673219 14.054681 13.177714 8.998199 9.930631 40 H 2.673674 13.259126 11.199036 8.620676 8.196214 41 H 4.594156 10.785784 8.887867 6.295108 6.391547 42 H 11.047324 5.198202 2.576379 4.787851 6.241407 43 H 11.261521 4.796280 3.546971 4.770381 7.309548 36 37 38 39 40 36 H 0.000000 37 H 5.545403 0.000000 38 H 6.631424 2.243845 0.000000 39 H 8.330080 4.694800 2.451264 0.000000 40 H 6.510831 6.336616 4.950574 4.297233 0.000000 41 H 4.094503 4.789196 4.289468 4.949345 2.475968 42 H 2.497077 7.478867 8.880573 10.714656 8.884986 43 H 3.191447 6.906089 8.542664 10.567480 9.384826 41 42 43 41 H 0.000000 42 H 6.534854 0.000000 43 H 7.002390 1.775237 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3198155 0.0637399 0.0616083 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.1209587077 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-980.chk" B after Tr= 0.000044 -0.000035 0.000024 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 586. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1843 674. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 586. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2336 1818. Error on total polarization charges = 0.00951 SCF Done: E(RCAM-B3LYP) = -1754.11767142 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 -0.000001023 0.000000187 -0.000000529 2 9 0.000000538 0.000001937 -0.000000493 3 9 0.000001201 -0.000000226 0.000000730 4 8 -0.000000675 -0.000000197 -0.000000037 5 1 -0.000000450 -0.000000073 -0.000000297 6 7 0.000000710 -0.000000369 0.000000340 7 7 0.000000168 -0.000000228 0.000000134 8 7 0.000000280 -0.000000529 0.000000322 9 7 -0.000000259 -0.000000228 -0.000000023 10 7 -0.000000450 -0.000000490 -0.000000309 11 6 0.000000272 -0.000000090 0.000000115 12 6 0.000000857 -0.000000663 0.000000788 13 6 0.000000292 -0.000000864 0.000000318 14 6 0.000000267 0.000000074 0.000000042 15 6 0.000000309 0.000000157 -0.000000201 16 6 0.000000423 0.000000816 -0.000000037 17 6 0.000000694 0.000001623 -0.000000105 18 6 0.000001184 0.000000953 0.000000028 19 6 0.000001839 0.000000848 0.000000344 20 6 0.000001333 0.000000387 0.000000398 21 6 0.000000132 -0.000000443 0.000000436 22 6 -0.000000443 -0.000000110 -0.000000138 23 6 -0.000001271 0.000000107 -0.000000490 24 6 -0.000000699 -0.000000046 -0.000000329 25 6 -0.000000720 -0.000000130 -0.000000237 26 6 -0.000001214 0.000000008 -0.000000409 27 6 -0.000001088 -0.000000049 -0.000000512 28 6 -0.000000600 -0.000000275 -0.000000173 29 6 -0.000000172 -0.000000456 0.000000069 30 6 -0.000000162 -0.000000255 0.000000066 31 6 -0.000000643 -0.000000171 0.000000107 32 1 0.000000088 0.000000156 -0.000000045 33 1 0.000001227 -0.000000797 0.000000739 34 1 -0.000000143 0.000000968 -0.000000389 35 1 0.000001565 0.000001706 0.000000066 36 1 0.000000418 -0.000000552 0.000000277 37 1 -0.000001617 0.000000237 -0.000000766 38 1 -0.000001560 0.000000137 -0.000000682 39 1 -0.000001495 0.000000024 -0.000000614 40 1 0.000000276 -0.000000521 0.000000297 41 1 0.000000178 -0.000000419 0.000000239 42 1 0.000000628 -0.000000993 0.000000598 43 1 -0.000000194 -0.000001150 0.000000361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001937 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 0.000000266 RMS 0.000000056 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 34 DE= 3.96D-11 DEPred=-1.52D-11 R=-2.60D+00 Trust test=-2.60D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00076 0.00217 0.00291 0.00490 0.01057 Eigenvalues --- 0.01261 0.01459 0.01527 0.01613 0.01806 Eigenvalues --- 0.01859 0.01890 0.01967 0.02059 0.02100 Eigenvalues --- 0.02119 0.02170 0.02176 0.02206 0.02210 Eigenvalues --- 0.02232 0.02239 0.02240 0.02264 0.02391 Eigenvalues --- 0.02430 0.02475 0.02537 0.02603 0.02608 Eigenvalues --- 0.02857 0.03660 0.04192 0.05256 0.05553 Eigenvalues --- 0.05690 0.05804 0.06383 0.06551 0.07490 Eigenvalues --- 0.08368 0.08590 0.09228 0.10204 0.12459 Eigenvalues --- 0.13019 0.14935 0.15706 0.15869 0.15980 Eigenvalues --- 0.16000 0.16003 0.16013 0.16018 0.16162 Eigenvalues --- 0.16513 0.17775 0.19328 0.20286 0.21174 Eigenvalues --- 0.22005 0.22334 0.22860 0.22935 0.23930 Eigenvalues --- 0.24013 0.24206 0.24334 0.24457 0.24991 Eigenvalues --- 0.25102 0.25763 0.25936 0.26833 0.28357 Eigenvalues --- 0.29138 0.30054 0.30729 0.32022 0.32542 Eigenvalues --- 0.33242 0.33755 0.34403 0.35004 0.35130 Eigenvalues --- 0.35297 0.35330 0.35383 0.35419 0.35474 Eigenvalues --- 0.35511 0.35632 0.35734 0.35839 0.35976 Eigenvalues --- 0.35993 0.36500 0.36773 0.40569 0.42204 Eigenvalues --- 0.42763 0.44046 0.44286 0.46056 0.46488 Eigenvalues --- 0.46900 0.47993 0.48355 0.49438 0.49921 Eigenvalues --- 0.50445 0.51427 0.52157 0.52359 0.53586 Eigenvalues --- 0.55365 0.56471 0.57118 0.58760 0.60683 Eigenvalues --- 0.65142 0.67205 1.36460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-4.05182991D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33292 0.66708 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002100 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29557 -0.00000 -0.00000 0.00000 -0.00000 3.29557 R2 3.24120 0.00000 -0.00000 0.00000 0.00000 3.24120 R3 2.54029 0.00000 0.00000 0.00000 0.00000 2.54029 R4 2.55829 -0.00000 0.00000 -0.00000 0.00000 2.55829 R5 1.85474 0.00000 0.00000 0.00000 0.00000 1.85474 R6 2.60681 0.00000 -0.00000 0.00000 0.00000 2.60681 R7 2.55792 -0.00000 0.00000 -0.00000 -0.00000 2.55792 R8 2.49624 0.00000 0.00000 0.00000 0.00000 2.49624 R9 2.56060 -0.00000 0.00000 -0.00000 0.00000 2.56060 R10 2.49279 0.00000 0.00000 -0.00000 0.00000 2.49279 R11 2.53195 -0.00000 0.00000 -0.00000 -0.00000 2.53195 R12 2.74691 -0.00000 -0.00000 0.00000 -0.00000 2.74691 R13 2.45478 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0.00000 2.51741 R32 2.79159 -0.00000 -0.00000 -0.00000 -0.00000 2.79159 R33 2.04991 0.00000 0.00000 -0.00000 0.00000 2.04991 R34 2.57982 0.00000 0.00000 -0.00000 0.00000 2.57982 R35 2.04000 0.00000 -0.00000 0.00000 0.00000 2.04000 R36 2.78657 0.00000 0.00000 -0.00000 0.00000 2.78657 R37 2.64440 0.00000 0.00000 -0.00000 0.00000 2.64440 R38 2.64287 0.00000 0.00000 0.00000 0.00000 2.64287 R39 2.61410 -0.00000 -0.00000 -0.00000 -0.00000 2.61410 R40 2.04790 0.00000 0.00000 0.00000 0.00000 2.04790 R41 2.64263 -0.00000 -0.00000 0.00000 -0.00000 2.64263 R42 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R43 2.64066 -0.00000 -0.00000 0.00000 -0.00000 2.64066 R44 2.70951 0.00000 -0.00000 0.00000 0.00000 2.70951 R45 2.61595 -0.00000 -0.00000 -0.00000 -0.00000 2.61595 R46 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R47 2.04569 -0.00000 -0.00000 0.00000 0.00000 2.04569 A1 1.55341 0.00000 -0.00000 0.00000 -0.00000 1.55341 A2 1.86988 0.00000 0.00000 -0.00000 0.00000 1.86988 A3 1.79670 -0.00000 0.00000 -0.00000 -0.00000 1.79670 A4 1.79596 0.00000 -0.00000 0.00000 -0.00000 1.79596 A5 1.90759 -0.00000 0.00000 -0.00000 0.00000 1.90759 A6 2.09493 0.00000 -0.00000 0.00000 -0.00000 2.09493 A7 2.28054 0.00000 0.00000 -0.00000 0.00000 2.28054 A8 1.95509 -0.00000 -0.00000 0.00000 -0.00000 1.95509 A9 1.99818 -0.00000 0.00000 -0.00000 0.00000 1.99818 A10 2.15915 -0.00000 -0.00000 -0.00000 -0.00000 2.15915 A11 2.12586 0.00000 0.00000 0.00000 0.00000 2.12586 A12 1.92630 0.00000 -0.00000 0.00000 -0.00000 1.92630 A13 2.21175 -0.00000 -0.00000 -0.00000 -0.00000 2.21175 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93156 -0.00000 -0.00000 0.00000 -0.00000 1.93156 A16 1.88905 0.00000 0.00000 -0.00000 0.00000 1.88905 A17 1.90171 0.00000 -0.00000 0.00000 -0.00000 1.90171 A18 1.96073 -0.00000 0.00000 -0.00000 0.00000 1.96073 A19 1.87438 0.00000 -0.00000 0.00000 0.00000 1.87438 A20 1.90566 -0.00000 0.00000 -0.00000 0.00000 1.90566 A21 1.97085 0.00000 -0.00000 0.00000 -0.00000 1.97085 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2.12049 A59 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A60 2.07417 -0.00000 -0.00000 0.00000 -0.00000 2.07417 A61 2.10884 -0.00000 0.00000 0.00000 0.00000 2.10884 A62 2.10133 0.00000 0.00000 -0.00000 -0.00000 2.10133 A63 2.07302 -0.00000 -0.00000 0.00000 -0.00000 2.07302 A64 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A65 2.09906 -0.00000 -0.00000 -0.00000 -0.00000 2.09906 A66 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A67 2.09357 0.00000 -0.00000 -0.00000 -0.00000 2.09357 A68 2.09401 0.00000 0.00000 0.00000 0.00000 2.09401 A69 2.09561 -0.00000 -0.00000 -0.00000 -0.00000 2.09561 A70 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A71 2.09321 -0.00000 0.00000 0.00000 0.00000 2.09321 A72 2.09943 -0.00000 -0.00000 -0.00000 -0.00000 2.09943 A73 2.10875 -0.00000 -0.00000 -0.00000 -0.00000 2.10875 A74 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A75 2.09840 -0.00000 -0.00000 -0.00000 -0.00000 2.09840 A76 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 A77 3.14190 0.00000 0.00000 -0.00000 0.00000 3.14190 D1 0.00965 -0.00000 0.00000 -0.00000 -0.00000 0.00965 D2 3.12617 -0.00000 -0.00000 -0.00000 -0.00000 3.12617 D3 -0.00834 0.00000 -0.00000 0.00000 -0.00000 -0.00834 D4 3.13917 0.00000 -0.00000 -0.00000 -0.00000 3.13917 D5 -0.81252 0.00000 0.00001 -0.00000 0.00000 -0.81251 D6 1.73709 0.00000 0.00000 -0.00000 0.00000 1.73710 D7 2.95828 -0.00000 0.00000 -0.00000 0.00000 2.95828 D8 -0.00830 0.00000 -0.00000 0.00000 -0.00000 -0.00830 D9 3.13388 0.00000 0.00000 -0.00000 0.00000 3.13388 D10 0.00790 -0.00000 0.00000 -0.00000 0.00000 0.00790 D11 -3.13075 0.00000 0.00000 0.00000 0.00000 -3.13075 D12 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D13 3.12683 -0.00000 -0.00000 0.00000 -0.00000 3.12683 D14 0.00520 0.00000 -0.00000 0.00000 0.00000 0.00520 D15 -3.13696 0.00000 -0.00000 0.00000 -0.00000 -3.13696 D16 -0.00531 0.00000 -0.00000 0.00000 0.00000 -0.00531 D17 3.13347 -0.00000 -0.00000 0.00000 -0.00000 3.13347 D18 -3.12996 0.00000 0.00001 -0.00000 0.00000 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-2.50706 -0.00000 -0.00001 0.00001 -0.00001 -2.50707 D56 0.49820 -0.00000 -0.00001 0.00000 -0.00001 0.49819 D57 1.20738 -0.00000 -0.00002 0.00001 -0.00001 1.20737 D58 -2.07055 -0.00000 -0.00001 0.00001 -0.00001 -2.07056 D59 -0.21055 0.00000 -0.00000 0.00000 -0.00000 -0.21055 D60 -2.56404 0.00000 -0.00000 0.00000 -0.00000 -2.56404 D61 2.31460 0.00000 0.00000 -0.00000 -0.00000 2.31460 D62 -0.03889 0.00000 0.00000 -0.00000 0.00000 -0.03889 D63 3.13411 -0.00000 -0.00000 0.00000 -0.00000 3.13411 D64 -0.20306 0.00000 -0.00000 0.00000 -0.00000 -0.20306 D65 -0.02193 -0.00000 -0.00000 -0.00000 -0.00000 -0.02193 D66 2.92408 0.00000 -0.00000 0.00000 -0.00000 2.92408 D67 -2.84460 -0.00000 -0.00000 0.00000 -0.00000 -2.84461 D68 0.47833 0.00000 -0.00000 0.00000 -0.00000 0.47833 D69 0.48858 -0.00000 -0.00000 0.00000 -0.00000 0.48858 D70 -2.47167 -0.00000 -0.00000 0.00000 -0.00000 -2.47167 D71 -0.26095 0.00000 0.00000 -0.00000 0.00000 -0.26095 D72 2.68648 0.00000 0.00000 -0.00000 0.00000 2.68648 D73 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0.00000 0.00000 0.00000 0.00039 D92 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14059 D93 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14150 D94 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 D95 -0.00008 -0.00000 -0.00000 -0.00000 -0.00000 -0.00008 D96 -3.14157 0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D97 -0.00041 0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D98 3.14154 0.00000 0.00000 -0.00000 0.00000 3.14154 D99 3.14059 -0.00000 -0.00000 -0.00000 -0.00000 3.14059 D100 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14116 0.00000 0.00000 -0.00000 0.00000 -3.14116 D103 3.14134 -0.00000 -0.00000 -0.00000 -0.00000 3.14134 D104 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D105 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D106 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D107 3.14147 -0.00000 -0.00000 0.00000 -0.00000 3.14147 D108 -0.00037 -0.00000 -0.00000 0.00000 -0.00000 -0.00037 D109 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D110 3.14128 0.00000 0.00000 -0.00000 0.00000 3.14128 D111 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D112 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.695313D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.719783 5.281695 7.311788 2 9 0 -1.128783 7.884187 3.769984 3 9 0 3.828351 9.716988 3.940559 4 8 0 3.138025 5.679890 4.877272 5 1 0 3.379415 5.430004 3.959338 6 7 0 5.331475 7.395630 0.972573 7 7 0 4.505888 5.995420 2.525099 8 7 0 5.001343 7.111092 3.113188 9 7 0 2.013790 7.548693 8.470635 10 7 0 -0.436379 9.368659 15.443547 11 6 0 4.724148 6.216568 1.243085 12 6 0 5.483710 7.931675 2.170236 13 6 0 4.931724 7.264493 4.556994 14 6 0 3.526729 6.991180 5.057114 15 6 0 2.378590 8.046070 4.916259 16 6 0 1.041241 7.522784 4.559595 17 6 0 0.086283 8.351874 4.104548 18 6 0 0.279119 9.783063 4.201069 19 6 0 1.554900 10.216801 4.184885 20 6 0 2.587703 9.397970 4.378464 21 6 0 3.032920 7.619428 6.288958 22 6 0 2.283426 6.931335 7.359956 23 6 0 1.079223 5.486002 8.889679 24 6 0 1.328102 6.745119 9.354871 25 6 0 0.941332 7.293275 10.668015 26 6 0 0.251707 6.520041 11.608610 27 6 0 -0.104791 7.048499 12.836298 28 6 0 0.226582 8.371415 13.145599 29 6 0 0.915436 9.153925 12.215100 30 6 0 1.266856 8.614880 10.989448 31 6 0 -0.140340 8.923373 14.417027 32 1 0 4.435276 5.502930 0.484863 33 1 0 5.925270 8.890689 2.397076 34 1 0 0.835675 6.468177 4.681444 35 1 0 -0.580282 10.402390 4.451591 36 1 0 3.638401 8.424923 6.690564 37 1 0 0.566389 4.672211 9.379690 38 1 0 -0.012414 5.492798 11.386296 39 1 0 -0.638822 6.441504 13.557992 40 1 0 1.172065 10.179238 12.455159 41 1 0 1.800320 9.214615 10.263079 42 1 0 5.272311 8.263582 4.809153 43 1 0 5.593305 6.530913 5.024301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.237525 0.000000 3 F 5.956767 5.287857 0.000000 4 O 2.845495 4.928555 4.201445 0.000000 5 H 3.743701 5.136411 4.310468 0.981486 0.000000 6 N 7.595966 7.056849 4.056726 4.796005 4.073695 7 N 5.584280 6.071795 4.038892 2.739220 1.909366 8 N 5.634143 6.213493 2.975087 2.938075 2.484487 9 N 2.562937 5.664313 5.340011 4.203401 5.167743 10 N 9.352957 11.787924 12.273059 11.748598 12.726364 11 C 6.835887 6.589610 4.509075 4.001390 3.131297 12 C 6.901095 6.803419 3.010249 4.230936 3.726567 13 C 4.673002 6.142731 2.759013 2.414727 2.476329 14 C 3.357224 4.912021 2.961030 1.379462 1.914180 15 C 3.716767 3.693483 2.417802 2.485371 2.959925 16 C 3.613513 2.337327 3.600794 2.809570 3.194855 17 C 4.730826 1.344266 3.986665 4.129132 4.404899 18 C 5.658127 2.402863 3.559393 5.046446 5.349710 19 C 5.844654 3.579859 2.340531 4.854817 5.127685 20 C 5.128489 4.058824 1.353788 3.791542 4.067829 21 C 2.869758 4.871868 3.247682 2.401190 3.215706 22 C 1.743940 5.043708 4.673214 2.908638 3.875486 23 C 1.715167 6.069420 7.067725 4.513942 5.440798 24 C 2.543465 6.206829 6.663185 4.945648 5.920236 25 C 3.989573 7.226160 7.711545 6.400092 7.377152 26 C 4.706530 8.075315 9.044991 7.372083 8.335593 27 C 6.080367 9.162149 10.085861 8.702588 9.672623 28 C 6.768262 9.485598 9.975774 9.169844 10.147889 29 C 6.299493 8.781290 8.790344 8.417396 9.385968 30 C 4.984019 7.641575 7.580418 7.033786 8.001799 31 C 8.197944 10.743205 11.231060 10.595980 11.573917 32 H 7.350494 6.886302 5.483473 4.583387 3.632098 33 H 7.407116 7.256555 2.731699 4.922331 4.571475 34 H 3.017963 2.587458 4.478816 2.441425 2.840749 35 H 6.300203 2.665856 4.490766 6.025697 6.375434 36 H 3.734555 5.616781 3.044346 3.327704 4.061553 37 H 2.444996 6.682753 8.103969 5.282092 6.153664 38 H 4.432457 8.060597 9.382657 7.233786 8.165056 39 H 6.776669 9.905882 11.098624 9.497344 10.454833 40 H 7.123215 9.273264 8.931290 9.029591 9.980310 41 H 4.917770 7.246376 6.658795 6.579564 7.520238 42 H 5.270227 6.495984 2.225278 3.351907 3.512037 43 H 4.668760 6.970734 3.800083 2.602741 2.692110 6 7 8 9 10 6 N 0.000000 7 N 2.247781 0.000000 8 N 2.184533 1.355009 0.000000 9 N 8.200695 6.631184 6.149731 0.000000 10 N 15.702550 14.236960 13.663936 7.611643 0.000000 11 C 1.353592 1.319130 2.091482 7.833139 15.434372 12 C 1.320954 2.197988 1.339849 7.202919 14.604559 13 C 3.609026 2.433204 1.453600 4.889958 12.319135 14 C 4.483766 2.891607 2.442889 3.775173 11.368229 15 C 4.969433 3.801080 3.317240 3.607499 10.977116 16 C 5.593657 4.298348 4.236034 4.030231 11.137820 17 C 6.183503 5.251709 5.165283 4.839741 11.396487 18 C 6.453628 5.917828 5.533743 5.121591 11.272843 19 C 5.704426 5.411403 4.761505 5.069224 11.464815 20 C 4.810171 4.323395 3.557582 4.527148 11.470919 21 C 5.796325 4.355878 3.770756 2.409013 9.944966 22 C 7.092591 5.402881 5.045237 1.299015 8.870306 23 C 9.187432 7.246339 7.168807 2.302978 7.766933 24 C 9.311986 7.570084 7.251568 1.377597 6.860636 25 C 10.643563 8.983183 8.578594 2.458432 5.386187 26 C 11.819306 10.044076 9.750927 3.742987 4.826471 27 C 13.054557 11.344080 10.982503 4.878277 3.505829 28 C 13.236112 11.694137 11.181951 5.072108 2.591250 29 C 12.206041 10.805722 10.183938 4.219500 3.506619 30 C 10.878672 9.433881 8.845521 2.835329 4.827855 31 C 14.595482 13.098790 12.549822 6.472218 1.157437 32 H 2.150196 2.100023 3.132844 8.591932 16.199972 33 H 2.148722 3.227014 2.129184 7.347704 14.522722 34 H 5.901534 4.282964 4.497282 4.112595 11.218457 35 H 7.489530 7.000135 6.616533 5.570055 11.041395 36 H 6.051559 4.899604 4.047391 2.564331 9.700988 37 H 10.040053 8.015981 8.055184 3.345968 7.735149 38 H 11.858480 9.959342 9.808207 4.102838 5.627018 39 H 13.962363 12.181616 11.889228 5.843238 3.487770 40 H 12.525931 11.279397 10.552218 4.848165 3.489211 41 H 10.104023 8.806796 8.111245 2.456364 5.644803 42 H 3.933978 3.308907 2.068321 4.953330 12.120259 43 H 4.151240 2.777632 2.083117 5.072082 12.368128 11 12 13 14 15 11 C 0.000000 12 C 2.092400 0.000000 13 C 3.481842 2.538982 0.000000 14 C 4.071934 3.612252 1.516190 0.000000 15 C 4.726619 4.146746 2.694147 1.565521 0.000000 16 C 5.125353 5.060806 3.899049 2.589938 1.479709 17 C 5.852973 5.748943 4.986522 3.820410 2.450931 18 C 6.420890 5.885549 5.302510 4.367424 2.817165 19 C 5.890686 4.971535 4.500836 3.879887 2.434224 20 C 4.951396 3.925958 3.174592 2.671137 1.469894 21 C 5.503553 4.802888 2.594443 1.468326 1.579390 22 C 6.624510 6.178648 3.870540 2.617722 2.687628 23 C 8.502330 8.398318 6.064401 4.790032 4.902078 24 C 8.809856 8.384270 6.022912 4.833759 4.743129 25 C 10.212654 9.656759 7.298537 6.185285 5.976211 26 C 11.293314 10.883450 8.496003 7.339608 7.186095 27 C 12.586236 12.073782 9.693297 8.585274 8.359984 28 C 12.905088 12.177412 9.855343 8.844186 8.512287 29 C 11.979961 11.102357 8.851391 7.920422 7.526038 30 C 10.615854 9.799343 7.525375 6.552558 6.200252 31 C 14.301845 13.512856 11.211511 10.236637 9.868093 32 H 1.080568 3.136638 4.464506 4.893447 5.507703 33 H 3.150447 1.079879 2.880433 4.054249 4.431547 34 H 5.196714 5.481990 4.174592 2.767025 2.219340 35 H 7.480147 6.934048 6.343479 5.373133 3.810917 36 H 5.977517 4.907323 2.751618 2.176293 2.208803 37 H 9.266948 9.315599 7.002462 5.729389 5.881259 38 H 11.218002 11.004147 8.615264 7.404676 7.355098 39 H 13.433875 13.014876 10.617263 9.482558 9.292952 40 H 12.410909 11.376355 9.220184 8.392808 7.927239 41 H 9.944715 8.983730 6.794710 5.918296 5.503488 42 H 4.148203 2.668095 1.085247 2.174292 2.903860 43 H 3.892537 3.181168 1.092797 2.117466 3.555527 16 17 18 19 20 16 C 0.000000 17 C 1.344024 0.000000 18 C 2.412100 1.447343 0.000000 19 C 2.768028 2.375130 1.347594 0.000000 20 C 2.437350 2.725151 2.347195 1.332155 0.000000 21 C 2.639474 3.740426 4.077256 3.654861 2.647908 22 C 3.120074 4.176488 4.704059 4.626674 3.881517 23 C 4.785348 5.665389 6.409990 6.688933 6.158740 24 C 4.866388 5.629358 6.073809 6.231595 5.778308 25 C 6.113547 6.703047 6.961247 7.138238 6.833647 26 C 7.163622 7.726184 8.094426 8.395001 8.124923 27 C 8.369119 8.830557 9.066003 9.361605 9.181747 28 C 8.666217 9.042160 9.055393 9.244689 9.137361 29 C 7.828360 8.192181 8.063834 8.125452 8.016789 30 C 6.525841 6.990334 6.958619 6.996513 6.786971 31 C 10.026303 10.330788 10.260644 10.451962 10.413463 32 H 5.674745 6.335009 7.028753 6.648858 5.809044 33 H 5.513746 6.107336 5.994143 4.904587 3.914408 34 H 1.081342 2.107774 3.395436 3.849161 3.427110 35 H 3.306529 2.183888 1.088531 2.159764 3.324205 36 H 3.478524 4.394355 4.396238 3.718902 2.719668 37 H 5.620015 6.449616 7.281583 7.661960 7.171525 38 H 7.199644 7.823548 8.373700 8.754027 8.433308 39 H 9.217535 9.671758 9.978009 10.340233 10.169312 40 H 8.331494 8.616895 8.311698 8.279215 8.236954 41 H 5.997352 6.450562 6.275760 6.165148 5.939889 42 H 4.302675 5.234419 5.254575 4.245458 2.946091 43 H 4.681992 5.872745 6.284486 5.531646 4.203662 21 22 23 24 25 21 C 0.000000 22 C 1.477245 0.000000 23 C 3.890013 2.424695 0.000000 24 C 3.615335 2.219686 1.365181 0.000000 25 C 4.863873 3.588240 2.539237 1.474589 0.000000 26 C 6.102664 4.727378 3.024336 2.507713 1.399354 27 C 7.282778 5.975585 4.406709 3.776976 2.419863 28 C 7.446781 6.306988 5.212049 4.269403 2.794938 29 C 6.477468 5.512144 4.953677 3.762120 2.419951 30 C 5.119035 4.128069 3.772813 2.484270 1.398544 31 C 8.822435 7.723024 6.622268 5.703204 4.228750 32 H 6.335115 7.344230 9.050101 9.480222 10.913733 33 H 5.012837 6.460053 8.788059 8.610944 9.787738 34 H 2.955903 3.079761 4.328190 4.707452 6.044087 35 H 4.916912 5.357951 6.827991 6.407786 7.115183 36 H 1.084766 2.124818 4.474680 3.906118 4.937097 37 H 4.931784 3.482984 1.079520 2.208567 2.944544 38 H 6.307097 4.853007 2.724850 2.737147 2.160387 39 H 8.228491 6.869870 5.065354 4.650505 3.402113 40 H 6.930905 6.143703 5.894721 4.629180 3.402339 41 H 4.456183 3.724900 4.038411 2.673246 2.143218 42 H 2.760367 4.149086 6.476700 6.206937 7.350180 43 H 3.056108 4.070740 6.034064 6.082079 7.353473 26 27 28 29 30 26 C 0.000000 27 C 1.383320 0.000000 28 C 2.406356 1.398421 0.000000 29 C 2.783111 2.420654 1.397380 0.000000 30 C 2.408784 2.783130 2.406332 1.384301 0.000000 31 C 3.717110 2.452574 1.433813 2.452814 3.718019 32 H 11.927888 13.249865 13.646815 12.779574 11.404799 33 H 11.075273 12.195600 12.176841 11.025486 9.777820 34 H 6.951931 8.229392 8.696852 7.998474 6.677213 35 H 8.184605 9.043118 8.964467 8.004243 7.025005 36 H 6.267811 7.326395 7.301428 6.202136 4.913320 37 H 2.912317 4.247984 5.289768 5.314804 4.315856 38 H 1.083703 2.128672 3.382115 3.866739 3.397265 39 H 2.144598 1.083733 2.154889 3.402397 3.866858 40 H 3.866966 3.402522 2.153804 1.083861 2.145812 41 H 3.386648 3.865612 3.390658 2.144083 1.082533 42 H 8.630123 9.737798 9.745119 8.638468 7.373136 43 H 8.478557 9.683155 9.906798 8.970521 7.657941 31 32 33 34 35 31 C 0.000000 32 H 15.057918 0.000000 33 H 13.463726 4.165759 0.000000 34 H 10.087724 5.612497 6.082013 0.000000 35 H 10.084193 8.055773 6.987739 4.187577 0.000000 36 H 8.615426 6.905344 4.886794 3.964933 5.169204 37 H 6.629224 9.735313 9.760639 5.037015 7.644342 38 H 4.579360 11.773839 11.296364 6.828298 8.515673 39 H 2.673219 14.054683 13.177704 8.998220 9.930690 40 H 2.673674 13.259125 11.199034 8.620660 8.196195 41 H 4.594156 10.785783 8.887866 6.295086 6.391515 42 H 11.047324 5.198202 2.576380 4.787851 6.241410 43 H 11.261521 4.796277 3.546978 4.770381 7.309550 36 37 38 39 40 36 H 0.000000 37 H 5.545404 0.000000 38 H 6.631418 2.243846 0.000000 39 H 8.330076 4.694800 2.451264 0.000000 40 H 6.510836 6.336616 4.950574 4.297233 0.000000 41 H 4.094511 4.789196 4.289468 4.949345 2.475968 42 H 2.497079 7.478867 8.880561 10.714647 8.884997 43 H 3.191451 6.906090 8.542643 10.567464 9.384844 41 42 43 41 H 0.000000 42 H 6.534868 0.000000 43 H 7.002413 1.775237 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3198155 0.0637399 0.0616083 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.1209854997 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-980.chk" B after Tr= -0.000031 0.000024 -0.000016 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3198. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2033 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2481. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2218 162. Error on total polarization charges = 0.00951 SCF Done: E(RCAM-B3LYP) = -1754.11767142 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 -0.000001006 0.000000149 -0.000000462 2 9 0.000000615 0.000001963 -0.000000443 3 9 0.000001418 -0.000000202 0.000000607 4 8 -0.000000575 -0.000000046 -0.000000143 5 1 -0.000000456 -0.000000034 -0.000000218 6 7 0.000000823 -0.000000353 0.000000430 7 7 -0.000000027 -0.000000256 0.000000076 8 7 0.000000363 -0.000000582 0.000000296 9 7 -0.000000294 -0.000000178 -0.000000068 10 7 -0.000000565 -0.000000314 0.000000042 11 6 0.000000273 -0.000000112 0.000000171 12 6 0.000000886 -0.000000563 0.000000617 13 6 0.000000162 -0.000000807 0.000000409 14 6 0.000000055 -0.000000107 0.000000130 15 6 0.000000521 0.000000108 0.000000046 16 6 0.000000310 0.000000870 -0.000000184 17 6 0.000000753 0.000001587 -0.000000193 18 6 0.000001334 0.000001178 0.000000114 19 6 0.000001400 0.000000750 0.000000349 20 6 0.000001213 0.000000304 0.000000427 21 6 0.000000170 -0.000000363 0.000000224 22 6 -0.000000385 -0.000000100 -0.000000152 23 6 -0.000001224 0.000000084 -0.000000497 24 6 -0.000000742 -0.000000095 -0.000000299 25 6 -0.000000704 -0.000000135 -0.000000252 26 6 -0.000001267 -0.000000004 -0.000000391 27 6 -0.000001127 0.000000145 -0.000000442 28 6 -0.000000643 -0.000000181 -0.000000020 29 6 -0.000000195 -0.000000545 0.000000243 30 6 -0.000000126 -0.000000232 0.000000116 31 6 -0.000000439 -0.000000510 -0.000000567 32 1 0.000000077 0.000000147 -0.000000029 33 1 0.000001254 -0.000000835 0.000000774 34 1 -0.000000135 0.000000948 -0.000000399 35 1 0.000001645 0.000001606 0.000000077 36 1 0.000000407 -0.000000605 0.000000326 37 1 -0.000001624 0.000000249 -0.000000753 38 1 -0.000001637 0.000000160 -0.000000731 39 1 -0.000001552 0.000000057 -0.000000689 40 1 0.000000339 -0.000000578 0.000000294 41 1 0.000000253 -0.000000447 0.000000247 42 1 0.000000639 -0.000000975 0.000000589 43 1 -0.000000185 -0.000001146 0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001963 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 0.000000362 RMS 0.000000074 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 35 DE= -5.18D-11 DEPred=-1.70D-11 R= 3.06D+00 Trust test= 3.06D+00 RLast= 8.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00045 0.00208 0.00293 0.00457 0.01055 Eigenvalues --- 0.01268 0.01475 0.01524 0.01639 0.01806 Eigenvalues --- 0.01859 0.01893 0.01958 0.02063 0.02102 Eigenvalues --- 0.02119 0.02170 0.02177 0.02204 0.02208 Eigenvalues --- 0.02220 0.02234 0.02241 0.02272 0.02395 Eigenvalues --- 0.02450 0.02473 0.02536 0.02604 0.02611 Eigenvalues --- 0.02873 0.03653 0.04005 0.05281 0.05576 Eigenvalues --- 0.05716 0.05802 0.06408 0.06557 0.07500 Eigenvalues --- 0.08414 0.08720 0.09219 0.10344 0.12451 Eigenvalues --- 0.13044 0.14807 0.15795 0.15884 0.15973 Eigenvalues --- 0.15998 0.16000 0.16007 0.16017 0.16166 Eigenvalues --- 0.16656 0.17779 0.19394 0.20302 0.21199 Eigenvalues --- 0.22028 0.22452 0.22871 0.22940 0.23945 Eigenvalues --- 0.24025 0.24220 0.24333 0.24498 0.24993 Eigenvalues --- 0.25115 0.25765 0.25943 0.26904 0.28506 Eigenvalues --- 0.29129 0.29984 0.30856 0.32143 0.32578 Eigenvalues --- 0.33239 0.33801 0.34394 0.35007 0.35136 Eigenvalues --- 0.35289 0.35329 0.35386 0.35422 0.35474 Eigenvalues --- 0.35519 0.35632 0.35738 0.35841 0.35980 Eigenvalues --- 0.36006 0.36479 0.36796 0.40530 0.42206 Eigenvalues --- 0.42763 0.44095 0.44810 0.46057 0.46528 Eigenvalues --- 0.46884 0.47998 0.48374 0.49488 0.49976 Eigenvalues --- 0.50712 0.51416 0.52225 0.52475 0.53792 Eigenvalues --- 0.55623 0.56497 0.57693 0.58768 0.60821 Eigenvalues --- 0.65177 0.67204 1.32859 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.42730819D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33817 0.66183 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003062 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29557 -0.00000 0.00000 -0.00000 -0.00000 3.29557 R2 3.24120 0.00000 -0.00000 0.00000 0.00000 3.24120 R3 2.54029 0.00000 -0.00000 0.00000 0.00000 2.54029 R4 2.55829 0.00000 -0.00000 0.00000 0.00000 2.55829 R5 1.85474 0.00000 -0.00000 0.00000 0.00000 1.85474 R6 2.60681 0.00000 -0.00000 0.00000 0.00000 2.60681 R7 2.55792 -0.00000 0.00000 -0.00000 -0.00000 2.55792 R8 2.49624 0.00000 -0.00000 0.00000 0.00000 2.49624 R9 2.56060 0.00000 -0.00000 0.00000 0.00000 2.56060 R10 2.49279 -0.00000 -0.00000 0.00000 0.00000 2.49279 R11 2.53195 0.00000 0.00000 -0.00000 0.00000 2.53195 R12 2.74691 0.00000 0.00000 -0.00000 -0.00000 2.74691 R13 2.45478 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0.00000 2.51741 R32 2.79159 -0.00000 0.00000 -0.00000 -0.00000 2.79159 R33 2.04991 -0.00000 -0.00000 0.00000 0.00000 2.04991 R34 2.57982 0.00000 -0.00000 0.00000 0.00000 2.57982 R35 2.04000 -0.00000 -0.00000 -0.00000 -0.00000 2.04000 R36 2.78657 0.00000 -0.00000 0.00000 0.00000 2.78657 R37 2.64440 0.00000 -0.00000 0.00000 0.00000 2.64440 R38 2.64287 0.00000 -0.00000 0.00000 0.00000 2.64287 R39 2.61410 -0.00000 0.00000 -0.00000 -0.00000 2.61410 R40 2.04790 0.00000 -0.00000 0.00000 0.00000 2.04790 R41 2.64263 -0.00000 0.00000 -0.00000 -0.00000 2.64263 R42 2.04796 -0.00000 -0.00000 0.00000 0.00000 2.04796 R43 2.64066 -0.00000 0.00000 -0.00000 -0.00000 2.64066 R44 2.70951 -0.00000 -0.00000 -0.00000 -0.00000 2.70951 R45 2.61595 -0.00000 0.00000 -0.00000 -0.00000 2.61595 R46 2.04820 -0.00000 -0.00000 0.00000 -0.00000 2.04820 R47 2.04569 0.00000 -0.00000 -0.00000 -0.00000 2.04569 A1 1.55341 0.00000 0.00000 -0.00000 -0.00000 1.55341 A2 1.86988 0.00000 -0.00000 0.00000 0.00000 1.86988 A3 1.79670 0.00000 0.00000 -0.00000 -0.00000 1.79670 A4 1.79596 -0.00000 0.00000 -0.00000 -0.00000 1.79596 A5 1.90759 0.00000 -0.00000 0.00000 0.00000 1.90759 A6 2.09493 0.00000 0.00000 -0.00000 -0.00000 2.09493 A7 2.28054 -0.00000 -0.00000 0.00000 0.00000 2.28055 A8 1.95509 0.00000 0.00000 -0.00000 -0.00000 1.95509 A9 1.99818 0.00000 -0.00000 0.00000 0.00000 1.99818 A10 2.15915 -0.00000 0.00000 -0.00000 -0.00000 2.15915 A11 2.12586 0.00000 -0.00000 0.00000 0.00000 2.12586 A12 1.92630 -0.00000 0.00000 -0.00000 -0.00000 1.92630 A13 2.21175 -0.00000 0.00000 -0.00000 -0.00000 2.21175 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93156 0.00000 0.00000 -0.00000 -0.00000 1.93156 A16 1.88905 -0.00000 -0.00000 0.00000 0.00000 1.88905 A17 1.90171 -0.00000 0.00000 -0.00000 -0.00000 1.90171 A18 1.96073 -0.00000 -0.00000 0.00000 0.00000 1.96073 A19 1.87438 -0.00000 -0.00000 -0.00000 -0.00000 1.87438 A20 1.90566 0.00000 -0.00000 0.00000 0.00000 1.90566 A21 1.97085 0.00000 0.00000 -0.00000 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0.00000 2.12049 A59 2.08852 0.00000 -0.00000 0.00000 -0.00000 2.08852 A60 2.07417 -0.00000 0.00000 -0.00000 -0.00000 2.07417 A61 2.10884 -0.00000 -0.00000 -0.00000 -0.00000 2.10884 A62 2.10133 0.00000 0.00000 0.00000 0.00000 2.10133 A63 2.07302 0.00000 0.00000 -0.00000 -0.00000 2.07302 A64 2.09050 0.00000 -0.00000 0.00000 0.00000 2.09050 A65 2.09906 -0.00000 0.00000 -0.00000 -0.00000 2.09906 A66 2.09362 0.00000 -0.00000 0.00000 -0.00000 2.09362 A67 2.09357 0.00000 0.00000 -0.00000 -0.00000 2.09357 A68 2.09401 -0.00000 -0.00000 0.00000 0.00000 2.09401 A69 2.09561 -0.00000 0.00000 -0.00000 -0.00000 2.09561 A70 2.09054 0.00000 -0.00000 0.00000 0.00000 2.09054 A71 2.09321 0.00000 -0.00000 -0.00000 -0.00000 2.09321 A72 2.09943 -0.00000 0.00000 -0.00000 -0.00000 2.09943 A73 2.10875 -0.00000 0.00000 -0.00000 -0.00000 2.10875 A74 2.07604 0.00000 -0.00000 0.00000 -0.00000 2.07604 A75 2.09840 0.00000 0.00000 0.00000 0.00000 2.09840 A76 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 A77 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-0.00000 -0.00000 -0.00001 0.00100 D91 0.00039 0.00000 -0.00000 -0.00000 -0.00000 0.00039 D92 -3.14059 -0.00000 -0.00000 -0.00000 -0.00000 -3.14060 D93 3.14150 0.00000 0.00000 0.00000 0.00000 3.14151 D94 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 D95 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D96 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14157 D97 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D98 3.14154 -0.00000 -0.00000 0.00000 -0.00000 3.14154 D99 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D100 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14116 0.00000 -0.00000 0.00000 0.00000 -3.14116 D103 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D104 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D105 0.00020 0.00000 -0.00000 -0.00000 -0.00000 0.00020 D106 3.14155 0.00000 -0.00000 -0.00000 -0.00000 3.14155 D107 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D108 -0.00037 0.00000 0.00000 -0.00000 0.00000 -0.00037 D109 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D110 3.14128 0.00000 -0.00000 0.00000 0.00000 3.14128 D111 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D112 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 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 0.000031 0.000004 NO Predicted change in Energy=-5.038088D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.719778 5.281700 7.311788 2 9 0 -1.128781 7.884154 3.769959 3 9 0 3.828340 9.716996 3.940568 4 8 0 3.138033 5.679893 4.877278 5 1 0 3.379431 5.430003 3.959347 6 7 0 5.331466 7.395638 0.972576 7 7 0 4.505908 5.995418 2.525109 8 7 0 5.001345 7.111101 3.113194 9 7 0 2.013786 7.548697 8.470635 10 7 0 -0.436353 9.368651 15.443561 11 6 0 4.724161 6.216566 1.243094 12 6 0 5.483696 7.931690 2.170238 13 6 0 4.931724 7.264506 4.556998 14 6 0 3.526729 6.991186 5.057117 15 6 0 2.378583 8.046068 4.916255 16 6 0 1.041240 7.522772 4.559586 17 6 0 0.086280 8.351853 4.104528 18 6 0 0.279105 9.783042 4.201041 19 6 0 1.554883 10.216792 4.184866 20 6 0 2.587689 9.397969 4.378458 21 6 0 3.032913 7.619435 6.288957 22 6 0 2.283421 6.931340 7.359956 23 6 0 1.079219 5.486006 8.889679 24 6 0 1.328098 6.745123 9.354872 25 6 0 0.941332 7.293277 10.668017 26 6 0 0.251664 6.520059 11.608593 27 6 0 -0.104827 7.048514 12.836284 28 6 0 0.226594 8.371412 13.145607 29 6 0 0.915490 9.153908 12.215127 30 6 0 1.266904 8.614865 10.989472 31 6 0 -0.140321 8.923368 14.417038 32 1 0 4.435300 5.502921 0.484874 33 1 0 5.925239 8.890712 2.397073 34 1 0 0.835680 6.468164 4.681440 35 1 0 -0.580304 10.402366 4.451552 36 1 0 3.638387 8.424935 6.690562 37 1 0 0.566390 4.672213 9.379691 38 1 0 -0.012498 5.492830 11.386261 39 1 0 -0.638892 6.441531 13.557964 40 1 0 1.172157 10.179208 12.455202 41 1 0 1.800399 9.214590 10.263117 42 1 0 5.272305 8.263596 4.809156 43 1 0 5.593308 6.530930 5.024309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.237520 0.000000 3 F 5.956762 5.287860 0.000000 4 O 2.845495 4.928552 4.201446 0.000000 5 H 3.743701 5.136410 4.310473 0.981486 0.000000 6 N 7.595962 7.056826 4.056730 4.796001 4.073692 7 N 5.584283 6.071795 4.038906 2.739222 1.909368 8 N 5.634144 6.213485 2.975093 2.938074 2.484486 9 N 2.562937 5.664329 5.340003 4.203401 5.167743 10 N 9.352957 11.787967 12.273052 11.748596 12.726363 11 C 6.835886 6.589599 4.509087 4.001389 3.131296 12 C 6.901091 6.803397 3.010247 4.230932 3.726564 13 C 4.673005 6.142728 2.759012 2.414726 2.476328 14 C 3.357225 4.912020 2.961028 1.379462 1.914180 15 C 3.716764 3.693482 2.417801 2.485371 2.959927 16 C 3.613507 2.337327 3.600796 2.809568 3.194857 17 C 4.730822 1.344266 3.986667 4.129130 4.404899 18 C 5.658125 2.402863 3.559394 5.046445 5.349710 19 C 5.844653 3.579860 2.340531 4.854818 5.127688 20 C 5.128485 4.058824 1.353788 3.791542 4.067833 21 C 2.869758 4.871870 3.247676 2.401189 3.215706 22 C 1.743940 5.043715 4.673208 2.908638 3.875486 23 C 1.715167 6.069425 7.067719 4.513942 5.440798 24 C 2.543465 6.206844 6.663177 4.945647 5.920236 25 C 3.989573 7.226183 7.711537 6.400091 7.377152 26 C 4.706531 8.075307 9.044979 7.372083 8.335593 27 C 6.080368 9.162152 10.085849 8.702588 9.672623 28 C 6.768262 9.485634 9.975767 9.169843 10.147888 29 C 6.299493 8.781354 8.790341 8.417393 9.385967 30 C 4.984019 7.641637 7.580415 7.033783 8.001798 31 C 8.197944 10.743245 11.231052 10.595978 11.573917 32 H 7.350493 6.886294 5.483488 4.583386 3.632098 33 H 7.407111 7.256526 2.731685 4.922326 4.571471 34 H 3.017956 2.587457 4.478818 2.441424 2.840751 35 H 6.300202 2.665855 4.490766 6.025697 6.375434 36 H 3.734556 5.616783 3.044334 3.327703 4.061553 37 H 2.444996 6.682759 8.103963 5.282092 6.153664 38 H 4.432458 8.060557 9.382641 7.233788 8.165058 39 H 6.776669 9.905867 11.098610 9.497345 10.454834 40 H 7.123215 9.273351 8.931291 9.029587 9.980309 41 H 4.917770 7.246465 6.658797 6.579559 7.520236 42 H 5.270230 6.495984 2.225275 3.351907 3.512036 43 H 4.668766 6.970731 3.800082 2.602740 2.692106 6 7 8 9 10 6 N 0.000000 7 N 2.247781 0.000000 8 N 2.184533 1.355009 0.000000 9 N 8.200690 6.631186 6.149730 0.000000 10 N 15.702545 14.236961 13.663932 7.611643 0.000000 11 C 1.353592 1.319130 2.091482 7.833138 15.434371 12 C 1.320954 2.197988 1.339849 7.202913 14.604552 13 C 3.609026 2.433203 1.453600 4.889957 12.319128 14 C 4.483762 2.891610 2.442889 3.775172 11.368227 15 C 4.969425 3.801087 3.317239 3.607502 10.977124 16 C 5.593643 4.298352 4.236031 4.030239 11.137839 17 C 6.183482 5.251711 5.165276 4.839755 11.396520 18 C 6.453607 5.917830 5.533737 5.121606 11.272881 19 C 5.704410 5.411408 4.761502 5.069234 11.464840 20 C 4.810164 4.323404 3.557583 4.527149 11.470928 21 C 5.796321 4.355881 3.770756 2.409013 9.944965 22 C 7.092586 5.402883 5.045237 1.299015 8.870305 23 C 9.187428 7.246341 7.168807 2.302978 7.766933 24 C 9.311982 7.570086 7.251567 1.377597 6.860636 25 C 10.643558 8.983184 8.578592 2.458431 5.386187 26 C 11.819302 10.044080 9.750929 3.742987 4.826471 27 C 13.054552 11.344083 10.982503 4.878277 3.505829 28 C 13.236107 11.694138 11.181947 5.072108 2.591250 29 C 12.206036 10.805721 10.183931 4.219499 3.506619 30 C 10.878666 9.433880 8.845514 2.835328 4.827855 31 C 14.595477 13.098790 12.549818 6.472218 1.157437 32 H 2.150196 2.100023 3.132844 8.591932 16.199974 33 H 2.148721 3.227014 2.129184 7.347695 14.522710 34 H 5.901523 4.282969 4.497280 4.112601 11.218473 35 H 7.489506 7.000137 6.616527 5.570077 11.041447 36 H 6.051556 4.899607 4.047391 2.564329 9.700984 37 H 10.040049 8.015983 8.055184 3.345968 7.735149 38 H 11.858476 9.959347 9.808213 4.102839 5.627018 39 H 13.962359 12.181620 11.889231 5.843238 3.487769 40 H 12.525926 11.279395 10.552208 4.848165 3.489211 41 H 10.104017 8.806793 8.111234 2.456363 5.644803 42 H 3.933979 3.308907 2.068321 4.953328 12.120252 43 H 4.151243 2.777627 2.083117 5.072080 12.368116 11 12 13 14 15 11 C 0.000000 12 C 2.092400 0.000000 13 C 3.481842 2.538983 0.000000 14 C 4.071934 3.612248 1.516190 0.000000 15 C 4.726619 4.146736 2.694148 1.565522 0.000000 16 C 5.125349 5.060792 3.899048 2.589938 1.479709 17 C 5.852965 5.748923 4.986520 3.820410 2.450930 18 C 6.420882 5.885528 5.302509 4.367424 2.817165 19 C 5.890683 4.971518 4.500837 3.879888 2.434225 20 C 4.951398 3.925948 3.174593 2.671138 1.469893 21 C 5.503553 4.802883 2.594444 1.468326 1.579390 22 C 6.624509 6.178643 3.870540 2.617722 2.687629 23 C 8.502328 8.398314 6.064403 4.790033 4.902078 24 C 8.809856 8.384265 6.022912 4.833759 4.743131 25 C 10.212653 9.656754 7.298535 6.185285 5.976215 26 C 11.293313 10.883447 8.496008 7.339609 7.186089 27 C 12.586235 12.073778 9.693300 8.585274 8.359981 28 C 12.905088 12.177405 9.855338 8.844184 8.512293 29 C 11.979961 11.102347 8.851379 7.920420 7.526053 30 C 10.615854 9.799334 7.525363 6.552556 6.200268 31 C 14.301844 13.512849 11.211505 10.236636 9.868100 32 H 1.080568 3.136638 4.464506 4.893448 5.507705 33 H 3.150447 1.079879 2.880433 4.054242 4.431532 34 H 5.196711 5.481979 4.174592 2.767026 2.219339 35 H 7.480138 6.934026 6.343479 5.373135 3.810918 36 H 5.977517 4.907319 2.751619 2.176292 2.208803 37 H 9.266947 9.315595 7.002463 5.729389 5.881259 38 H 11.218002 11.004147 8.615276 7.404678 7.355084 39 H 13.433874 13.014874 10.617270 9.482559 9.292945 40 H 12.410908 11.376344 9.220166 8.392805 7.927261 41 H 9.944714 8.983718 6.794690 5.918292 5.503514 42 H 4.148203 2.668095 1.085247 2.174292 2.903863 43 H 3.892535 3.181173 1.092797 2.117466 3.555528 16 17 18 19 20 16 C 0.000000 17 C 1.344024 0.000000 18 C 2.412100 1.447342 0.000000 19 C 2.768030 2.375131 1.347594 0.000000 20 C 2.437350 2.725151 2.347194 1.332155 0.000000 21 C 2.639475 3.740429 4.077260 3.654864 2.647907 22 C 3.120077 4.176493 4.704066 4.626679 3.881516 23 C 4.785349 5.665393 6.409995 6.688936 6.158738 24 C 4.866394 5.629370 6.073822 6.231603 5.778309 25 C 6.113557 6.703065 6.961268 7.138251 6.833650 26 C 7.163614 7.726177 8.094421 8.394995 8.124914 27 C 8.369117 8.830559 9.066006 9.361605 9.181742 28 C 8.666233 9.042189 9.055424 9.244709 9.137367 29 C 7.828392 8.192233 8.063893 8.125493 8.016807 30 C 6.525874 6.990386 6.958676 6.996553 6.786989 31 C 10.026321 10.330819 10.260679 10.451985 10.413470 32 H 5.674743 6.335004 7.028747 6.648858 5.809049 33 H 5.513726 6.107309 5.994113 4.904560 3.914389 34 H 1.081342 2.107774 3.395435 3.849162 3.427111 35 H 3.306529 2.183887 1.088531 2.159764 3.324204 36 H 3.478524 4.394357 4.396242 3.718904 2.719666 37 H 5.620016 6.449620 7.281588 7.661963 7.171523 38 H 7.199619 7.823515 8.373669 8.754003 8.433289 39 H 9.217523 9.671745 9.977997 10.340222 10.169300 40 H 8.331539 8.616967 8.311779 8.279272 8.236981 41 H 5.997402 6.450638 6.275845 6.165210 5.939921 42 H 4.302676 5.234420 5.254576 4.245461 2.946093 43 H 4.681992 5.872744 6.284486 5.531647 4.203663 21 22 23 24 25 21 C 0.000000 22 C 1.477245 0.000000 23 C 3.890012 2.424695 0.000000 24 C 3.615335 2.219686 1.365181 0.000000 25 C 4.863873 3.588240 2.539238 1.474589 0.000000 26 C 6.102664 4.727378 3.024336 2.507713 1.399354 27 C 7.282778 5.975585 4.406709 3.776976 2.419863 28 C 7.446781 6.306988 5.212049 4.269403 2.794938 29 C 6.477467 5.512144 4.953677 3.762120 2.419951 30 C 5.119034 4.128068 3.772813 2.484270 1.398544 31 C 8.822435 7.723024 6.622268 5.703204 4.228750 32 H 6.335116 7.344230 9.050100 9.480223 10.913734 33 H 5.012829 6.460045 8.788053 8.610936 9.787729 34 H 2.955903 3.079762 4.328190 4.707457 6.044095 35 H 4.916919 5.357962 6.828000 6.407805 7.115212 36 H 1.084766 2.124817 4.474681 3.906117 4.937095 37 H 4.931784 3.482984 1.079520 2.208567 2.944544 38 H 6.307097 4.853007 2.724850 2.737147 2.160387 39 H 8.228491 6.869871 5.065354 4.650505 3.402113 40 H 6.930904 6.143703 5.894721 4.629180 3.402339 41 H 4.456182 3.724900 4.038411 2.673246 2.143218 42 H 2.760368 4.149087 6.476701 6.206937 7.350177 43 H 3.056109 4.070741 6.034067 6.082078 7.353469 26 27 28 29 30 26 C 0.000000 27 C 1.383320 0.000000 28 C 2.406356 1.398420 0.000000 29 C 2.783111 2.420654 1.397380 0.000000 30 C 2.408784 2.783130 2.406332 1.384301 0.000000 31 C 3.717110 2.452574 1.433812 2.452814 3.718019 32 H 11.927888 13.249865 13.646816 12.779577 11.404801 33 H 11.075268 12.195594 12.176831 11.025472 9.777806 34 H 6.951922 8.229389 8.696865 7.998502 6.677241 35 H 8.184603 9.043126 8.964510 8.004320 7.025079 36 H 6.267813 7.326396 7.301425 6.202128 4.913312 37 H 2.912317 4.247984 5.289769 5.314805 4.315857 38 H 1.083703 2.128672 3.382115 3.866739 3.397265 39 H 2.144598 1.083733 2.154889 3.402397 3.866858 40 H 3.866966 3.402522 2.153804 1.083861 2.145812 41 H 3.386648 3.865612 3.390658 2.144083 1.082533 42 H 8.630128 9.737800 9.745114 8.638455 7.373123 43 H 8.478567 9.683160 9.906790 8.970500 7.657920 31 32 33 34 35 31 C 0.000000 32 H 15.057919 0.000000 33 H 13.463715 4.165759 0.000000 34 H 10.087739 5.612496 6.081997 0.000000 35 H 10.084242 8.055766 6.987709 4.187577 0.000000 36 H 8.615422 6.905345 4.886787 3.964932 5.169211 37 H 6.629225 9.735313 9.760633 5.037015 7.644351 38 H 4.579360 11.773836 11.296363 6.828272 8.515640 39 H 2.673219 14.054681 13.177700 8.998208 9.930679 40 H 2.673673 13.259129 11.199017 8.620699 8.196300 41 H 4.594155 10.785787 8.887848 6.295129 6.391623 42 H 11.047317 5.198203 2.576381 4.787852 6.241414 43 H 11.261511 4.796274 3.546987 4.770380 7.309552 36 37 38 39 40 36 H 0.000000 37 H 5.545404 0.000000 38 H 6.631424 2.243846 0.000000 39 H 8.330079 4.694800 2.451264 0.000000 40 H 6.510825 6.336617 4.950574 4.297233 0.000000 41 H 4.094496 4.789196 4.289468 4.949345 2.475968 42 H 2.497080 7.478868 8.880574 10.714654 8.884977 43 H 3.191453 6.906091 8.542666 10.567477 9.384812 41 42 43 41 H 0.000000 42 H 6.534846 0.000000 43 H 7.002378 1.775237 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3198151 0.0637398 0.0616083 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.1207895853 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-980.chk" B after Tr= 0.000022 -0.000017 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1444. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3428 1146. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2750 1228. Error on total polarization charges = 0.00951 SCF Done: E(RCAM-B3LYP) = -1754.11767142 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 -0.000001029 0.000000128 -0.000000441 2 9 0.000000593 0.000001982 -0.000000443 3 9 0.000001266 -0.000000260 0.000000658 4 8 -0.000000506 -0.000000077 -0.000000234 5 1 -0.000000477 -0.000000001 -0.000000144 6 7 0.000000826 -0.000000339 0.000000503 7 7 -0.000000076 -0.000000257 0.000000104 8 7 0.000000396 -0.000000571 0.000000286 9 7 -0.000000239 -0.000000213 -0.000000063 10 7 -0.000000570 -0.000000296 0.000000042 11 6 0.000000303 -0.000000115 0.000000110 12 6 0.000000875 -0.000000557 0.000000572 13 6 0.000000232 -0.000000742 0.000000367 14 6 -0.000000141 -0.000000285 0.000000127 15 6 0.000000573 0.000000422 0.000000073 16 6 0.000000325 0.000000877 -0.000000201 17 6 0.000000792 0.000001262 -0.000000198 18 6 0.000001426 0.000001430 0.000000081 19 6 0.000001603 0.000000541 0.000000435 20 6 0.000001188 0.000000342 0.000000273 21 6 0.000000183 -0.000000243 0.000000210 22 6 -0.000000388 -0.000000097 -0.000000102 23 6 -0.000001218 0.000000098 -0.000000494 24 6 -0.000000761 -0.000000096 -0.000000288 25 6 -0.000000698 -0.000000146 -0.000000243 26 6 -0.000001180 -0.000000019 -0.000000445 27 6 -0.000001124 -0.000000080 -0.000000443 28 6 -0.000000605 -0.000000223 -0.000000153 29 6 -0.000000136 -0.000000396 0.000000066 30 6 -0.000000184 -0.000000277 0.000000045 31 6 -0.000000528 -0.000000412 -0.000000252 32 1 0.000000067 0.000000140 -0.000000012 33 1 0.000001243 -0.000000855 0.000000791 34 1 -0.000000141 0.000000958 -0.000000409 35 1 0.000001546 0.000001633 0.000000098 36 1 0.000000408 -0.000000640 0.000000373 37 1 -0.000001647 0.000000265 -0.000000748 38 1 -0.000001572 0.000000153 -0.000000698 39 1 -0.000001497 0.000000038 -0.000000630 40 1 0.000000263 -0.000000531 0.000000288 41 1 0.000000176 -0.000000426 0.000000228 42 1 0.000000624 -0.000000971 0.000000589 43 1 -0.000000193 -0.000001141 0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001982 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 0.000000156 RMS 0.000000032 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 36 DE= 2.36D-11 DEPred=-5.04D-11 R=-4.69D-01 Trust test=-4.69D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00073 0.00222 0.00269 0.00483 0.01052 Eigenvalues --- 0.01282 0.01468 0.01531 0.01612 0.01805 Eigenvalues --- 0.01857 0.01891 0.01967 0.02062 0.02101 Eigenvalues --- 0.02119 0.02170 0.02177 0.02206 0.02211 Eigenvalues --- 0.02229 0.02237 0.02243 0.02257 0.02401 Eigenvalues --- 0.02430 0.02473 0.02536 0.02602 0.02612 Eigenvalues --- 0.02872 0.03663 0.04252 0.05281 0.05589 Eigenvalues --- 0.05705 0.05824 0.06426 0.06563 0.07508 Eigenvalues --- 0.08459 0.08581 0.09245 0.10379 0.12539 Eigenvalues --- 0.13050 0.15013 0.15734 0.15868 0.15982 Eigenvalues --- 0.16000 0.16003 0.16017 0.16024 0.16172 Eigenvalues --- 0.16570 0.17781 0.19415 0.20344 0.21180 Eigenvalues --- 0.22019 0.22342 0.22855 0.22942 0.23948 Eigenvalues --- 0.24026 0.24246 0.24374 0.24453 0.24990 Eigenvalues --- 0.25105 0.25798 0.25932 0.26902 0.28398 Eigenvalues --- 0.29229 0.30062 0.30802 0.32092 0.32564 Eigenvalues --- 0.33231 0.33857 0.34418 0.35008 0.35125 Eigenvalues --- 0.35302 0.35334 0.35389 0.35420 0.35474 Eigenvalues --- 0.35517 0.35640 0.35742 0.35844 0.35978 Eigenvalues --- 0.36010 0.36507 0.36822 0.40549 0.42223 Eigenvalues --- 0.42763 0.44204 0.44362 0.46073 0.46545 Eigenvalues --- 0.46890 0.48011 0.48398 0.49485 0.49963 Eigenvalues --- 0.50713 0.51472 0.52361 0.52414 0.53653 Eigenvalues --- 0.55682 0.56467 0.57288 0.58789 0.60673 Eigenvalues --- 0.65155 0.67257 1.38031 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.81865453D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78866 0.21134 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29557 0.00000 0.00000 0.00000 0.00000 3.29557 R2 3.24120 -0.00000 -0.00000 -0.00000 -0.00000 3.24120 R3 2.54029 0.00000 -0.00000 -0.00000 -0.00000 2.54029 R4 2.55829 -0.00000 -0.00000 -0.00000 -0.00000 2.55829 R5 1.85474 -0.00000 -0.00000 -0.00000 -0.00000 1.85474 R6 2.60681 0.00000 -0.00000 0.00000 -0.00000 2.60681 R7 2.55792 -0.00000 0.00000 0.00000 0.00000 2.55792 R8 2.49624 -0.00000 -0.00000 -0.00000 -0.00000 2.49624 R9 2.56060 0.00000 -0.00000 -0.00000 -0.00000 2.56060 R10 2.49279 0.00000 -0.00000 -0.00000 -0.00000 2.49279 R11 2.53195 -0.00000 -0.00000 -0.00000 -0.00000 2.53195 R12 2.74691 0.00000 0.00000 0.00000 0.00000 2.74691 R13 2.45478 -0.00000 -0.00000 -0.00000 -0.00000 2.45478 R14 2.60328 0.00000 0.00000 0.00000 0.00000 2.60328 R15 2.18724 0.00000 0.00000 0.00000 0.00000 2.18724 R16 2.04198 0.00000 -0.00000 0.00000 -0.00000 2.04198 R17 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R18 2.86518 0.00000 0.00000 0.00000 0.00000 2.86518 R19 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R20 2.06509 -0.00000 0.00000 -0.00000 -0.00000 2.06509 R21 2.95841 -0.00000 -0.00000 -0.00000 -0.00000 2.95841 R22 2.77473 0.00000 0.00000 0.00000 0.00000 2.77473 R23 2.79624 0.00000 0.00000 0.00000 0.00000 2.79625 R24 2.77770 -0.00000 0.00000 0.00000 0.00000 2.77770 R25 2.98461 0.00000 -0.00000 -0.00000 -0.00000 2.98461 R26 2.53984 -0.00000 -0.00000 -0.00000 -0.00000 2.53984 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73508 0.00000 0.00000 0.00000 0.00000 2.73508 R29 2.54658 -0.00000 -0.00000 -0.00000 -0.00000 2.54658 R30 2.05703 0.00000 -0.00000 0.00000 0.00000 2.05703 R31 2.51741 -0.00000 -0.00000 -0.00000 -0.00000 2.51741 R32 2.79159 0.00000 0.00000 0.00000 0.00000 2.79159 R33 2.04991 -0.00000 -0.00000 -0.00000 -0.00000 2.04991 R34 2.57982 -0.00000 -0.00000 -0.00000 -0.00000 2.57982 R35 2.04000 0.00000 0.00000 -0.00000 0.00000 2.04000 R36 2.78657 -0.00000 -0.00000 -0.00000 -0.00000 2.78657 R37 2.64440 0.00000 -0.00000 0.00000 0.00000 2.64440 R38 2.64287 0.00000 -0.00000 0.00000 0.00000 2.64287 R39 2.61410 -0.00000 0.00000 -0.00000 -0.00000 2.61410 R40 2.04790 0.00000 -0.00000 0.00000 0.00000 2.04790 R41 2.64263 0.00000 0.00000 -0.00000 -0.00000 2.64263 R42 2.04796 -0.00000 -0.00000 -0.00000 -0.00000 2.04796 R43 2.64066 0.00000 0.00000 -0.00000 -0.00000 2.64066 R44 2.70951 -0.00000 0.00000 -0.00000 -0.00000 2.70951 R45 2.61595 -0.00000 0.00000 -0.00000 -0.00000 2.61595 R46 2.04820 0.00000 0.00000 -0.00000 -0.00000 2.04820 R47 2.04569 -0.00000 0.00000 0.00000 0.00000 2.04569 A1 1.55341 0.00000 0.00000 0.00000 0.00000 1.55341 A2 1.86988 -0.00000 -0.00000 -0.00000 -0.00000 1.86988 A3 1.79670 0.00000 0.00000 0.00000 0.00000 1.79670 A4 1.79596 -0.00000 0.00000 0.00000 0.00000 1.79596 A5 1.90759 0.00000 -0.00000 0.00000 0.00000 1.90759 A6 2.09493 -0.00000 0.00000 0.00000 0.00000 2.09493 A7 2.28055 -0.00000 -0.00000 -0.00000 -0.00000 2.28055 A8 1.95509 -0.00000 0.00000 0.00000 0.00000 1.95509 A9 1.99818 -0.00000 -0.00000 -0.00000 -0.00000 1.99818 A10 2.15915 0.00000 0.00000 0.00000 0.00000 2.15915 A11 2.12586 -0.00000 -0.00000 -0.00000 -0.00000 2.12586 A12 1.92630 -0.00000 0.00000 -0.00000 -0.00000 1.92630 A13 2.21175 0.00000 0.00000 0.00000 0.00000 2.21175 A14 2.14513 0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A16 1.88905 -0.00000 -0.00000 -0.00000 -0.00000 1.88905 A17 1.90171 -0.00000 0.00000 -0.00000 -0.00000 1.90171 A18 1.96073 0.00000 -0.00000 -0.00000 -0.00000 1.96073 A19 1.87438 -0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.90566 0.00000 -0.00000 -0.00000 -0.00000 1.90566 A21 1.97085 -0.00000 0.00000 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2.13458 0.00000 0.00000 0.00000 0.00000 2.13458 A41 2.05494 -0.00000 0.00000 0.00000 0.00000 2.05494 A42 2.11606 0.00000 0.00000 0.00000 0.00000 2.11606 A43 2.10389 -0.00000 -0.00000 -0.00000 -0.00000 2.10388 A44 2.18899 -0.00000 -0.00000 -0.00000 -0.00000 2.18899 A45 2.02706 0.00000 0.00000 0.00000 0.00000 2.02706 A46 2.14808 0.00000 -0.00000 -0.00000 -0.00000 2.14808 A47 1.93096 -0.00000 0.00000 0.00000 0.00000 1.93097 A48 1.93977 -0.00000 -0.00000 0.00000 0.00000 1.93977 A49 1.98896 -0.00000 -0.00000 -0.00000 -0.00000 1.98896 A50 2.19514 -0.00000 -0.00000 -0.00000 -0.00000 2.19514 A51 2.09882 0.00000 0.00000 0.00000 0.00000 2.09882 A52 1.93399 -0.00000 0.00000 -0.00000 -0.00000 1.93399 A53 2.10042 0.00000 0.00000 0.00000 0.00000 2.10042 A54 2.24876 0.00000 -0.00000 -0.00000 -0.00000 2.24876 A55 1.99327 0.00000 -0.00000 0.00000 0.00000 1.99327 A56 2.07751 0.00000 0.00000 0.00000 0.00000 2.07751 A57 2.21240 -0.00000 -0.00000 -0.00000 -0.00000 2.21240 A58 2.12049 -0.00000 -0.00000 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3.14190 -0.00000 -0.00000 -0.00000 -0.00000 3.14190 D1 0.00965 -0.00000 -0.00000 -0.00000 -0.00000 0.00965 D2 3.12617 -0.00000 -0.00000 -0.00000 -0.00000 3.12617 D3 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00834 D4 3.13918 0.00000 -0.00000 -0.00000 -0.00000 3.13917 D5 -0.81251 0.00000 -0.00000 -0.00000 -0.00000 -0.81251 D6 1.73710 -0.00000 -0.00000 -0.00000 -0.00000 1.73710 D7 2.95829 0.00000 -0.00000 0.00000 -0.00000 2.95828 D8 -0.00830 0.00000 0.00000 0.00000 0.00000 -0.00830 D9 3.13388 -0.00000 -0.00000 -0.00000 -0.00000 3.13388 D10 0.00790 0.00000 -0.00000 -0.00000 -0.00000 0.00790 D11 -3.13075 -0.00000 -0.00000 -0.00000 -0.00000 -3.13075 D12 0.00008 0.00000 -0.00000 0.00000 -0.00000 0.00008 D13 3.12682 0.00000 0.00000 0.00000 0.00000 3.12682 D14 0.00520 -0.00000 0.00000 -0.00000 -0.00000 0.00520 D15 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 D16 -0.00531 -0.00000 0.00000 0.00000 0.00000 -0.00531 D17 3.13347 -0.00000 0.00000 0.00000 0.00000 3.13347 D18 -3.12995 -0.00000 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0.00000 0.00000 3.04965 D55 -2.50707 0.00000 0.00000 0.00001 0.00001 -2.50707 D56 0.49819 0.00000 0.00000 0.00000 0.00001 0.49819 D57 1.20736 0.00000 0.00000 0.00001 0.00001 1.20737 D58 -2.07057 0.00000 0.00000 0.00000 0.00001 -2.07056 D59 -0.21056 0.00000 0.00000 0.00000 0.00000 -0.21055 D60 -2.56404 -0.00000 0.00000 0.00000 0.00000 -2.56404 D61 2.31460 0.00000 0.00000 0.00000 0.00000 2.31460 D62 -0.03889 0.00000 -0.00000 -0.00000 -0.00000 -0.03889 D63 3.13411 0.00000 0.00000 0.00000 0.00000 3.13411 D64 -0.20307 0.00000 0.00000 0.00000 0.00000 -0.20306 D65 -0.02193 0.00000 0.00000 0.00000 0.00000 -0.02193 D66 2.92408 -0.00000 0.00000 0.00000 0.00000 2.92408 D67 -2.84461 -0.00000 0.00000 0.00000 0.00000 -2.84461 D68 0.47833 0.00000 0.00000 0.00000 0.00000 0.47833 D69 0.48858 0.00000 0.00000 0.00000 0.00000 0.48858 D70 -2.47167 0.00000 0.00000 0.00000 0.00000 -2.47167 D71 -0.26095 -0.00000 -0.00000 -0.00000 -0.00000 -0.26095 D72 2.68648 -0.00000 -0.00000 -0.00000 -0.00000 2.68648 D73 2.75805 -0.00000 -0.00000 -0.00000 -0.00000 2.75805 D74 -0.24238 -0.00000 -0.00000 -0.00000 -0.00000 -0.24238 D75 -0.09830 0.00000 0.00000 0.00001 0.00001 -0.09829 D76 3.01677 0.00000 0.00000 0.00001 0.00001 3.01678 D77 1.23908 0.00000 0.00000 0.00001 0.00001 1.23909 D78 -1.92903 0.00000 0.00000 0.00001 0.00001 -1.92903 D79 -2.69401 0.00000 0.00000 0.00001 0.00001 -2.69400 D80 0.42106 0.00000 0.00000 0.00001 0.00001 0.42107 D81 0.00583 -0.00000 0.00000 -0.00000 -0.00000 0.00583 D82 -3.13555 -0.00000 -0.00000 -0.00000 -0.00000 -3.13555 D83 3.14086 0.00000 0.00000 -0.00000 0.00000 3.14086 D84 -0.00052 0.00000 0.00000 0.00000 0.00000 -0.00052 D85 -3.13423 0.00000 0.00001 -0.00000 0.00001 -3.13422 D86 0.00737 0.00000 0.00001 -0.00000 0.00001 0.00738 D87 0.00714 0.00000 0.00001 -0.00000 0.00001 0.00715 D88 -3.13444 0.00000 0.00001 -0.00000 0.00001 -3.13443 D89 -3.14119 -0.00000 0.00000 -0.00000 0.00000 -3.14119 D90 0.00100 0.00000 0.00000 -0.00000 0.00000 0.00100 D91 0.00039 -0.00000 0.00000 -0.00000 0.00000 0.00039 D92 -3.14060 0.00000 0.00000 -0.00000 0.00000 -3.14060 D93 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D94 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 D95 -0.00008 -0.00000 -0.00000 0.00000 -0.00000 -0.00008 D96 -3.14157 0.00000 -0.00000 0.00000 -0.00000 -3.14157 D97 -0.00041 0.00000 -0.00000 0.00000 -0.00000 -0.00041 D98 3.14154 0.00000 0.00000 -0.00000 -0.00000 3.14154 D99 3.14059 0.00000 -0.00000 0.00000 -0.00000 3.14059 D100 -0.00064 -0.00000 -0.00000 0.00000 -0.00000 -0.00064 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D103 3.14134 -0.00000 -0.00000 0.00000 -0.00000 3.14134 D104 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D105 0.00020 -0.00000 0.00000 -0.00000 0.00000 0.00020 D106 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D107 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D108 -0.00037 -0.00000 -0.00000 0.00000 0.00000 -0.00037 D109 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D110 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D111 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D112 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 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 0.000012 0.000004 NO Predicted change in Energy=-6.045975D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.719792 5.281695 7.311792 2 9 0 -1.128785 7.884169 3.769981 3 9 0 3.828342 9.716991 3.940556 4 8 0 3.138031 5.679892 4.877275 5 1 0 3.379425 5.430004 3.959343 6 7 0 5.331470 7.395633 0.972572 7 7 0 4.505897 5.995419 2.525103 8 7 0 5.001343 7.111097 3.113189 9 7 0 2.013789 7.548696 8.470634 10 7 0 -0.436372 9.368656 15.443550 11 6 0 4.724154 6.216566 1.243088 12 6 0 5.483703 7.931683 2.170234 13 6 0 4.931724 7.264502 4.556994 14 6 0 3.526730 6.991184 5.057114 15 6 0 2.378586 8.046069 4.916258 16 6 0 1.041240 7.522777 4.559594 17 6 0 0.086279 8.351862 4.104545 18 6 0 0.279109 9.783051 4.201062 19 6 0 1.554888 10.216795 4.184879 20 6 0 2.587694 9.397969 4.378460 21 6 0 3.032918 7.619433 6.288957 22 6 0 2.283427 6.931338 7.359957 23 6 0 1.079230 5.486001 8.889682 24 6 0 1.328103 6.745120 9.354872 25 6 0 0.941332 7.293276 10.668015 26 6 0 0.251675 6.520054 11.608596 27 6 0 -0.104821 7.048511 12.836284 28 6 0 0.226585 8.371414 13.145601 29 6 0 0.915470 9.153914 12.215117 30 6 0 1.266889 8.614870 10.989464 31 6 0 -0.140336 8.923372 14.417030 32 1 0 4.435287 5.502924 0.484868 33 1 0 5.925255 8.890700 2.397070 34 1 0 0.835679 6.468169 4.681445 35 1 0 -0.580295 10.402376 4.451583 36 1 0 3.638396 8.424930 6.690562 37 1 0 0.566403 4.672208 9.379695 38 1 0 -0.012475 5.492821 11.386268 39 1 0 -0.638878 6.441524 13.557968 40 1 0 1.172125 10.179218 12.455187 41 1 0 1.800377 9.214597 10.263105 42 1 0 5.272307 8.263592 4.809150 43 1 0 5.593308 6.530925 5.024303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.237527 0.000000 3 F 5.956767 5.287857 0.000000 4 O 2.845494 4.928555 4.201445 0.000000 5 H 3.743700 5.136413 4.310469 0.981486 0.000000 6 N 7.595964 7.056845 4.056727 4.796003 4.073693 7 N 5.584280 6.071798 4.038897 2.739221 1.909366 8 N 5.634142 6.213492 2.975089 2.938074 2.484486 9 N 2.562937 5.664314 5.340011 4.203401 5.167743 10 N 9.352957 11.787933 12.273060 11.748597 12.726363 11 C 6.835886 6.589611 4.509078 4.001390 3.131296 12 C 6.901092 6.803413 3.010247 4.230935 3.726566 13 C 4.673002 6.142731 2.759013 2.414727 2.476328 14 C 3.357224 4.912021 2.961030 1.379462 1.914180 15 C 3.716767 3.693483 2.417802 2.485371 2.959926 16 C 3.613513 2.337327 3.600794 2.809569 3.194857 17 C 4.730827 1.344266 3.986666 4.129131 4.404901 18 C 5.658129 2.402863 3.559393 5.046446 5.349712 19 C 5.844655 3.579859 2.340531 4.854817 5.127687 20 C 5.128490 4.058824 1.353788 3.791541 4.067831 21 C 2.869758 4.871868 3.247682 2.401190 3.215707 22 C 1.743940 5.043709 4.673214 2.908638 3.875486 23 C 1.715167 6.069422 7.067725 4.513941 5.440798 24 C 2.543464 6.206830 6.663184 4.945647 5.920235 25 C 3.989573 7.226162 7.711545 6.400091 7.377152 26 C 4.706530 8.075293 9.044987 7.372083 8.335593 27 C 6.080367 9.162133 10.085858 8.702588 9.672622 28 C 6.768262 9.485604 9.975775 9.169843 10.147888 29 C 6.299493 8.781318 8.790349 8.417394 9.385967 30 C 4.984019 7.641604 7.580423 7.033784 8.001799 31 C 8.197944 10.743213 11.231061 10.595979 11.573917 32 H 7.350493 6.886304 5.483477 4.583386 3.632098 33 H 7.407113 7.256546 2.731693 4.922329 4.571473 34 H 3.017963 2.587458 4.478816 2.441425 2.840751 35 H 6.300205 2.665857 4.490766 6.025697 6.375435 36 H 3.734555 5.616781 3.044345 3.327704 4.061553 37 H 2.444996 6.682758 8.103969 5.282091 6.153663 38 H 4.432457 8.060554 9.382650 7.233787 8.165057 39 H 6.776669 9.905853 11.098619 9.497344 10.454833 40 H 7.123215 9.273308 8.931298 9.029589 9.980310 41 H 4.917770 7.246426 6.658804 6.579561 7.520237 42 H 5.270227 6.495984 2.225278 3.351907 3.512036 43 H 4.668759 6.970733 3.800083 2.602741 2.692108 6 7 8 9 10 6 N 0.000000 7 N 2.247781 0.000000 8 N 2.184533 1.355009 0.000000 9 N 8.200694 6.631185 6.149731 0.000000 10 N 15.702549 14.236961 13.663936 7.611643 0.000000 11 C 1.353592 1.319130 2.091482 7.833139 15.434372 12 C 1.320954 2.197988 1.339849 7.202918 14.604558 13 C 3.609026 2.433204 1.453600 4.889959 12.319133 14 C 4.483765 2.891608 2.442889 3.775173 11.368228 15 C 4.969431 3.801084 3.317240 3.607499 10.977118 16 C 5.593654 4.298351 4.236034 4.030231 11.137824 17 C 6.183499 5.251713 5.165282 4.839742 11.396494 18 C 6.453625 5.917832 5.533742 5.121592 11.272852 19 C 5.704423 5.411407 4.761505 5.069225 11.464822 20 C 4.810170 4.323399 3.557583 4.527148 11.470923 21 C 5.796324 4.355879 3.770756 2.409013 9.944966 22 C 7.092589 5.402882 5.045237 1.299015 8.870305 23 C 9.187430 7.246339 7.168806 2.302978 7.766933 24 C 9.311985 7.570084 7.251568 1.377597 6.860636 25 C 10.643562 8.983183 8.578594 2.458432 5.386187 26 C 11.819305 10.044078 9.750929 3.742987 4.826471 27 C 13.054556 11.344082 10.982505 4.878278 3.505829 28 C 13.236111 11.694137 11.181950 5.072108 2.591250 29 C 12.206040 10.805722 10.183936 4.219500 3.506619 30 C 10.878671 9.433880 8.845518 2.835328 4.827855 31 C 14.595482 13.098790 12.549821 6.472218 1.157438 32 H 2.150196 2.100023 3.132844 8.591932 16.199973 33 H 2.148721 3.227014 2.129184 7.347702 14.522719 34 H 5.901531 4.282967 4.497282 4.112595 11.218461 35 H 7.489526 7.000139 6.616533 5.570057 11.041406 36 H 6.051559 4.899605 4.047392 2.564331 9.700988 37 H 10.040051 8.015980 8.055183 3.345968 7.735149 38 H 11.858478 9.959344 9.808212 4.102839 5.627018 39 H 13.962362 12.181618 11.889231 5.843238 3.487769 40 H 12.525931 11.279396 10.552213 4.848165 3.489211 41 H 10.104022 8.806794 8.111239 2.456364 5.644802 42 H 3.933979 3.308907 2.068321 4.953330 12.120258 43 H 4.151241 2.777630 2.083117 5.072082 12.368124 11 12 13 14 15 11 C 0.000000 12 C 2.092400 0.000000 13 C 3.481842 2.538982 0.000000 14 C 4.071935 3.612251 1.516190 0.000000 15 C 4.726621 4.146743 2.694147 1.565521 0.000000 16 C 5.125354 5.060802 3.899049 2.589938 1.479709 17 C 5.852974 5.748938 4.986522 3.820410 2.450931 18 C 6.420892 5.885544 5.302509 4.367424 2.817165 19 C 5.890688 4.971530 4.500836 3.879886 2.434224 20 C 4.951398 3.925955 3.174592 2.671137 1.469893 21 C 5.503554 4.802887 2.594443 1.468326 1.579390 22 C 6.624510 6.178647 3.870540 2.617722 2.687628 23 C 8.502329 8.398316 6.064401 4.790032 4.902079 24 C 8.809856 8.384268 6.022912 4.833759 4.743130 25 C 10.212654 9.656758 7.298537 6.185285 5.976212 26 C 11.293313 10.883450 8.496008 7.339609 7.186088 27 C 12.586235 12.073782 9.693301 8.585274 8.359979 28 C 12.905089 12.177411 9.855342 8.844185 8.512288 29 C 11.979962 11.102354 8.851385 7.920421 7.526046 30 C 10.615855 9.799340 7.525369 6.552557 6.200261 31 C 14.301845 13.512855 11.211509 10.236637 9.868095 32 H 1.080568 3.136638 4.464506 4.893448 5.507705 33 H 3.150447 1.079879 2.880433 4.054247 4.431542 34 H 5.196714 5.481987 4.174592 2.767025 2.219340 35 H 7.480149 6.934043 6.343479 5.373133 3.810917 36 H 5.977517 4.907323 2.751618 2.176293 2.208803 37 H 9.266947 9.315596 7.002461 5.729388 5.881260 38 H 11.218001 11.004149 8.615274 7.404678 7.355085 39 H 13.433874 13.014878 10.617270 9.482559 9.292944 40 H 12.410910 11.376351 9.220174 8.392807 7.927252 41 H 9.944716 8.983725 6.794697 5.918294 5.503504 42 H 4.148203 2.668095 1.085247 2.174292 2.903860 43 H 3.892536 3.181170 1.092797 2.117466 3.555527 16 17 18 19 20 16 C 0.000000 17 C 1.344024 0.000000 18 C 2.412100 1.447343 0.000000 19 C 2.768028 2.375130 1.347594 0.000000 20 C 2.437350 2.725151 2.347195 1.332155 0.000000 21 C 2.639474 3.740427 4.077256 3.654861 2.647908 22 C 3.120074 4.176488 4.704060 4.626675 3.881517 23 C 4.785349 5.665391 6.409992 6.688934 6.158740 24 C 4.866388 5.629359 6.073810 6.231596 5.778309 25 C 6.113548 6.703049 6.961250 7.138240 6.833648 26 C 7.163610 7.726167 8.094410 8.394989 8.124915 27 C 8.369109 8.830544 9.065990 9.361596 9.181742 28 C 8.666220 9.042166 9.055399 9.244694 9.137364 29 C 7.828375 8.192205 8.063860 8.125472 8.016800 30 C 6.525857 6.990359 6.958646 6.996534 6.786983 31 C 10.026307 10.330795 10.260652 10.451968 10.413466 32 H 5.674747 6.335012 7.028756 6.648861 5.809048 33 H 5.513739 6.107328 5.994134 4.904578 3.914401 34 H 1.081342 2.107774 3.395436 3.849161 3.427110 35 H 3.306529 2.183888 1.088531 2.159764 3.324205 36 H 3.478524 4.394356 4.396239 3.718902 2.719669 37 H 5.620017 6.449619 7.281587 7.661963 7.171526 38 H 7.199620 7.823513 8.373666 8.754003 8.433293 39 H 9.217518 9.671734 9.977985 10.340217 10.169302 40 H 8.331519 8.616932 8.311739 8.279246 8.236972 41 H 5.997382 6.450605 6.275808 6.165185 5.939911 42 H 4.302675 5.234419 5.254575 4.245458 2.946091 43 H 4.681992 5.872745 6.284486 5.531646 4.203662 21 22 23 24 25 21 C 0.000000 22 C 1.477245 0.000000 23 C 3.890013 2.424695 0.000000 24 C 3.615336 2.219686 1.365181 0.000000 25 C 4.863873 3.588240 2.539237 1.474589 0.000000 26 C 6.102664 4.727378 3.024335 2.507713 1.399354 27 C 7.282778 5.975585 4.406709 3.776976 2.419863 28 C 7.446781 6.306988 5.212049 4.269403 2.794938 29 C 6.477468 5.512144 4.953677 3.762120 2.419951 30 C 5.119035 4.128069 3.772813 2.484270 1.398544 31 C 8.822435 7.723024 6.622267 5.703204 4.228750 32 H 6.335116 7.344230 9.050100 9.480222 10.913733 33 H 5.012835 6.460050 8.788056 8.610942 9.787736 34 H 2.955903 3.079761 4.328191 4.707452 6.044087 35 H 4.916913 5.357952 6.827994 6.407788 7.115187 36 H 1.084766 2.124818 4.474680 3.906118 4.937097 37 H 4.931784 3.482985 1.079520 2.208567 2.944544 38 H 6.307097 4.853007 2.724850 2.737147 2.160387 39 H 8.228491 6.869870 5.065354 4.650505 3.402113 40 H 6.930905 6.143703 5.894721 4.629180 3.402339 41 H 4.456182 3.724900 4.038411 2.673246 2.143218 42 H 2.760368 4.149086 6.476700 6.206938 7.350180 43 H 3.056108 4.070740 6.034064 6.082079 7.353472 26 27 28 29 30 26 C 0.000000 27 C 1.383320 0.000000 28 C 2.406356 1.398420 0.000000 29 C 2.783111 2.420654 1.397380 0.000000 30 C 2.408784 2.783130 2.406332 1.384301 0.000000 31 C 3.717110 2.452574 1.433812 2.452814 3.718019 32 H 11.927887 13.249864 13.646815 12.779576 11.404801 33 H 11.075273 12.195600 12.176839 11.025482 9.777815 34 H 6.951919 8.229383 8.696854 7.998487 6.677228 35 H 8.184585 9.043103 8.964475 8.004276 7.025038 36 H 6.267814 7.326398 7.301428 6.202132 4.913316 37 H 2.912316 4.247984 5.289768 5.314805 4.315856 38 H 1.083703 2.128672 3.382115 3.866739 3.397265 39 H 2.144598 1.083733 2.154889 3.402397 3.866858 40 H 3.866966 3.402522 2.153804 1.083861 2.145812 41 H 3.386648 3.865612 3.390658 2.144083 1.082533 42 H 8.630129 9.737803 9.745119 8.638463 7.373130 43 H 8.478566 9.683162 9.906796 8.970510 7.657929 31 32 33 34 35 31 C 0.000000 32 H 15.057918 0.000000 33 H 13.463724 4.165759 0.000000 34 H 10.087727 5.612498 6.082007 0.000000 35 H 10.084203 8.055776 6.987730 4.187577 0.000000 36 H 8.615425 6.905345 4.886792 3.964933 5.169205 37 H 6.629224 9.735312 9.760636 5.037017 7.644347 38 H 4.579360 11.773836 11.296366 6.828274 8.515633 39 H 2.673219 14.054681 13.177706 8.998204 9.930661 40 H 2.673673 13.259128 11.199028 8.620681 8.196247 41 H 4.594155 10.785786 8.887859 6.295112 6.391574 42 H 11.047323 5.198202 2.576380 4.787851 6.241410 43 H 11.261518 4.796276 3.546981 4.770380 7.309550 36 37 38 39 40 36 H 0.000000 37 H 5.545404 0.000000 38 H 6.631424 2.243845 0.000000 39 H 8.330080 4.694799 2.451264 0.000000 40 H 6.510831 6.336616 4.950574 4.297233 0.000000 41 H 4.094503 4.789196 4.289468 4.949345 2.475968 42 H 2.497079 7.478867 8.880572 10.714655 8.884987 43 H 3.191450 6.906088 8.542662 10.567477 9.384825 41 42 43 41 H 0.000000 42 H 6.534855 0.000000 43 H 7.002391 1.775237 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3198154 0.0637399 0.0616083 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.1209073656 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-980.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3428 1146. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 2530 1751. Error on total polarization charges = 0.00951 SCF Done: E(RCAM-B3LYP) = -1754.11767142 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 -0.000001063 0.000000152 -0.000000505 2 9 0.000000606 0.000001951 -0.000000470 3 9 0.000001512 -0.000000152 0.000000620 4 8 -0.000000551 -0.000000062 -0.000000133 5 1 -0.000000455 -0.000000038 -0.000000249 6 7 0.000000759 -0.000000334 0.000000419 7 7 0.000000069 -0.000000304 0.000000090 8 7 0.000000341 -0.000000567 0.000000364 9 7 -0.000000238 -0.000000240 -0.000000033 10 7 -0.000000479 -0.000000428 -0.000000186 11 6 0.000000285 -0.000000088 0.000000149 12 6 0.000000855 -0.000000579 0.000000569 13 6 0.000000214 -0.000000815 0.000000377 14 6 0.000000065 -0.000000121 0.000000150 15 6 0.000000412 0.000000090 0.000000006 16 6 0.000000307 0.000000889 -0.000000144 17 6 0.000000822 0.000001614 -0.000000157 18 6 0.000001273 0.000001065 0.000000112 19 6 0.000001361 0.000000940 0.000000304 20 6 0.000001207 0.000000150 0.000000518 21 6 0.000000144 -0.000000365 0.000000217 22 6 -0.000000364 -0.000000107 -0.000000128 23 6 -0.000001237 0.000000118 -0.000000533 24 6 -0.000000715 -0.000000034 -0.000000255 25 6 -0.000000715 -0.000000130 -0.000000234 26 6 -0.000001183 0.000000012 -0.000000489 27 6 -0.000001163 -0.000000162 -0.000000510 28 6 -0.000000585 -0.000000274 -0.000000210 29 6 -0.000000060 -0.000000368 0.000000009 30 6 -0.000000172 -0.000000327 0.000000030 31 6 -0.000000655 -0.000000188 0.000000141 32 1 0.000000095 0.000000143 -0.000000017 33 1 0.000001229 -0.000000814 0.000000783 34 1 -0.000000131 0.000000987 -0.000000384 35 1 0.000001654 0.000001597 0.000000019 36 1 0.000000396 -0.000000590 0.000000330 37 1 -0.000001650 0.000000255 -0.000000758 38 1 -0.000001608 0.000000172 -0.000000701 39 1 -0.000001537 0.000000049 -0.000000615 40 1 0.000000304 -0.000000532 0.000000328 41 1 0.000000207 -0.000000437 0.000000251 42 1 0.000000624 -0.000000977 0.000000591 43 1 -0.000000181 -0.000001153 0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001951 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 0.000000240 RMS 0.000000055 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 37 DE= -1.32D-11 DEPred=-6.05D-12 R= 2.18D+00 Trust test= 2.18D+00 RLast= 4.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00069 0.00223 0.00344 0.00442 0.01047 Eigenvalues --- 0.01262 0.01461 0.01525 0.01619 0.01806 Eigenvalues --- 0.01858 0.01890 0.01957 0.02065 0.02101 Eigenvalues --- 0.02119 0.02170 0.02176 0.02201 0.02209 Eigenvalues --- 0.02217 0.02234 0.02241 0.02259 0.02393 Eigenvalues --- 0.02431 0.02477 0.02538 0.02602 0.02613 Eigenvalues --- 0.02884 0.03649 0.04052 0.05290 0.05599 Eigenvalues --- 0.05693 0.05823 0.06442 0.06549 0.07510 Eigenvalues --- 0.08403 0.08645 0.09219 0.10284 0.12447 Eigenvalues --- 0.13054 0.14888 0.15756 0.15872 0.15978 Eigenvalues --- 0.16000 0.16002 0.16010 0.16018 0.16172 Eigenvalues --- 0.16604 0.17778 0.19446 0.20317 0.21177 Eigenvalues --- 0.22023 0.22421 0.22888 0.22939 0.23952 Eigenvalues --- 0.24023 0.24242 0.24339 0.24519 0.24994 Eigenvalues --- 0.25125 0.25789 0.25949 0.26937 0.28457 Eigenvalues --- 0.29125 0.30040 0.30845 0.32104 0.32583 Eigenvalues --- 0.33238 0.33860 0.34403 0.35006 0.35131 Eigenvalues --- 0.35288 0.35333 0.35399 0.35422 0.35474 Eigenvalues --- 0.35526 0.35635 0.35746 0.35845 0.35974 Eigenvalues --- 0.36014 0.36449 0.36864 0.40533 0.42239 Eigenvalues --- 0.42763 0.44018 0.44565 0.46064 0.46495 Eigenvalues --- 0.46881 0.47976 0.48354 0.49454 0.50014 Eigenvalues --- 0.50768 0.51467 0.52367 0.52509 0.53684 Eigenvalues --- 0.55537 0.56490 0.57293 0.58803 0.60708 Eigenvalues --- 0.65151 0.67261 1.34862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-6.86148321D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41917 0.58083 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001376 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29557 -0.00000 -0.00000 -0.00000 -0.00000 3.29557 R2 3.24120 0.00000 0.00000 0.00000 0.00000 3.24120 R3 2.54029 0.00000 0.00000 0.00000 0.00000 2.54029 R4 2.55829 0.00000 0.00000 0.00000 0.00000 2.55829 R5 1.85474 0.00000 0.00000 0.00000 0.00000 1.85474 R6 2.60681 0.00000 0.00000 -0.00000 -0.00000 2.60681 R7 2.55792 -0.00000 -0.00000 -0.00000 -0.00000 2.55792 R8 2.49624 0.00000 0.00000 -0.00000 -0.00000 2.49624 R9 2.56060 0.00000 0.00000 0.00000 0.00000 2.56060 R10 2.49279 0.00000 0.00000 0.00000 0.00000 2.49279 R11 2.53195 0.00000 0.00000 0.00000 0.00000 2.53195 R12 2.74691 0.00000 -0.00000 -0.00000 -0.00000 2.74691 R13 2.45478 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0.00000 0.00000 2.51741 R32 2.79159 -0.00000 -0.00000 -0.00000 -0.00000 2.79159 R33 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R34 2.57982 0.00000 0.00000 0.00000 0.00000 2.57982 R35 2.04000 0.00000 -0.00000 0.00000 -0.00000 2.04000 R36 2.78657 -0.00000 0.00000 -0.00000 0.00000 2.78657 R37 2.64440 -0.00000 -0.00000 0.00000 -0.00000 2.64440 R38 2.64287 0.00000 -0.00000 0.00000 0.00000 2.64287 R39 2.61410 -0.00000 0.00000 -0.00000 -0.00000 2.61410 R40 2.04790 -0.00000 -0.00000 -0.00000 -0.00000 2.04790 R41 2.64263 0.00000 0.00000 0.00000 0.00000 2.64263 R42 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R43 2.64066 0.00000 0.00000 0.00000 0.00000 2.64066 R44 2.70951 0.00000 0.00000 0.00000 0.00000 2.70951 R45 2.61595 -0.00000 0.00000 -0.00000 -0.00000 2.61595 R46 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R47 2.04569 -0.00000 -0.00000 -0.00000 -0.00000 2.04569 A1 1.55341 -0.00000 -0.00000 0.00000 0.00000 1.55341 A2 1.86988 0.00000 0.00000 0.00000 0.00000 1.86988 A3 1.79670 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-0.00000 -0.00000 -0.00037 D109 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D112 -0.00007 0.00000 -0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.554320D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.719773 5.281701 7.311787 2 9 0 -1.128779 7.884156 3.769951 3 9 0 3.828342 9.716996 3.940569 4 8 0 3.138032 5.679894 4.877278 5 1 0 3.379433 5.430002 3.959349 6 7 0 5.331466 7.395636 0.972578 7 7 0 4.505913 5.995415 2.525112 8 7 0 5.001346 7.111100 3.113196 9 7 0 2.013784 7.548698 8.470635 10 7 0 -0.436346 9.368648 15.443565 11 6 0 4.724165 6.216563 1.243096 12 6 0 5.483693 7.931690 2.170239 13 6 0 4.931723 7.264506 4.557000 14 6 0 3.526728 6.991187 5.057117 15 6 0 2.378582 8.046069 4.916254 16 6 0 1.041240 7.522773 4.559583 17 6 0 0.086281 8.351854 4.104523 18 6 0 0.279105 9.783044 4.201037 19 6 0 1.554884 10.216793 4.184864 20 6 0 2.587690 9.397970 4.378458 21 6 0 3.032910 7.619436 6.288957 22 6 0 2.283418 6.931341 7.359955 23 6 0 1.079214 5.486007 8.889678 24 6 0 1.328095 6.745124 9.354871 25 6 0 0.941330 7.293277 10.668017 26 6 0 0.251667 6.520057 11.608596 27 6 0 -0.104822 7.048512 12.836287 28 6 0 0.226597 8.371411 13.145609 29 6 0 0.915487 9.153908 12.215127 30 6 0 1.266899 8.614867 10.989471 31 6 0 -0.140316 8.923366 14.417041 32 1 0 4.435306 5.502916 0.484878 33 1 0 5.925234 8.890714 2.397073 34 1 0 0.835680 6.468165 4.681436 35 1 0 -0.580303 10.402367 4.451547 36 1 0 3.638385 8.424936 6.690562 37 1 0 0.566383 4.672215 9.379689 38 1 0 -0.012492 5.492828 11.386264 39 1 0 -0.638883 6.441527 13.557968 40 1 0 1.172152 10.179209 12.455201 41 1 0 1.800391 9.214592 10.263114 42 1 0 5.272304 8.263596 4.809157 43 1 0 5.593307 6.530930 5.024311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.237520 0.000000 3 F 5.956762 5.287860 0.000000 4 O 2.845495 4.928552 4.201446 0.000000 5 H 3.743702 5.136411 4.310474 0.981486 0.000000 6 N 7.595960 7.056821 4.056731 4.796000 4.073690 7 N 5.584283 6.071798 4.038910 2.739223 1.909368 8 N 5.634144 6.213484 2.975094 2.938074 2.484485 9 N 2.562937 5.664332 5.340004 4.203400 5.167743 10 N 9.352957 11.787978 12.273053 11.748596 12.726363 11 C 6.835886 6.589599 4.509090 4.001388 3.131295 12 C 6.901090 6.803391 3.010245 4.230931 3.726562 13 C 4.673006 6.142728 2.759012 2.414726 2.476327 14 C 3.357225 4.912020 2.961028 1.379462 1.914181 15 C 3.716764 3.693482 2.417801 2.485371 2.959928 16 C 3.613507 2.337327 3.600796 2.809568 3.194858 17 C 4.730822 1.344266 3.986667 4.129129 4.404900 18 C 5.658124 2.402863 3.559394 5.046445 5.349712 19 C 5.844652 3.579860 2.340531 4.854817 5.127690 20 C 5.128485 4.058824 1.353788 3.791542 4.067834 21 C 2.869758 4.871871 3.247676 2.401189 3.215707 22 C 1.743940 5.043716 4.673208 2.908638 3.875486 23 C 1.715167 6.069428 7.067719 4.513942 5.440799 24 C 2.543464 6.206848 6.663177 4.945647 5.920236 25 C 3.989573 7.226189 7.711538 6.400091 7.377152 26 C 4.706530 8.075317 9.044980 7.372083 8.335593 27 C 6.080367 9.162163 10.085851 8.702588 9.672623 28 C 6.768262 9.485643 9.975767 9.169843 10.147888 29 C 6.299493 8.781360 8.790341 8.417393 9.385967 30 C 4.984019 7.641641 7.580415 7.033783 8.001798 31 C 8.197944 10.743255 11.231053 10.595978 11.573917 32 H 7.350493 6.886295 5.483492 4.583386 3.632098 33 H 7.407109 7.256518 2.731680 4.922324 4.571469 34 H 3.017956 2.587457 4.478818 2.441424 2.840752 35 H 6.300202 2.665855 4.490766 6.025697 6.375436 36 H 3.734557 5.616784 3.044334 3.327703 4.061553 37 H 2.444996 6.682762 8.103963 5.282092 6.153664 38 H 4.432458 8.060568 9.382642 7.233788 8.165058 39 H 6.776669 9.905880 11.098611 9.497344 10.454833 40 H 7.123215 9.273355 8.931290 9.029587 9.980309 41 H 4.917770 7.246465 6.658797 6.579559 7.520236 42 H 5.270231 6.495983 2.225274 3.351907 3.512035 43 H 4.668766 6.970730 3.800081 2.602740 2.692104 6 7 8 9 10 6 N 0.000000 7 N 2.247781 0.000000 8 N 2.184533 1.355009 0.000000 9 N 8.200689 6.631187 6.149730 0.000000 10 N 15.702544 14.236961 13.663931 7.611643 0.000000 11 C 1.353592 1.319130 2.091482 7.833139 15.434371 12 C 1.320954 2.197988 1.339849 7.202912 14.604550 13 C 3.609026 2.433203 1.453600 4.889956 12.319126 14 C 4.483762 2.891611 2.442889 3.775172 11.368227 15 C 4.969424 3.801090 3.317240 3.607503 10.977126 16 C 5.593640 4.298355 4.236030 4.030241 11.137844 17 C 6.183479 5.251714 5.165275 4.839758 11.396529 18 C 6.453605 5.917834 5.533737 5.121609 11.272889 19 C 5.704409 5.411413 4.761502 5.069236 11.464845 20 C 4.810163 4.323408 3.557583 4.527150 11.470930 21 C 5.796320 4.355882 3.770756 2.409013 9.944965 22 C 7.092585 5.402884 5.045237 1.299015 8.870305 23 C 9.187426 7.246341 7.168807 2.302978 7.766933 24 C 9.311981 7.570086 7.251567 1.377597 6.860636 25 C 10.643557 8.983185 8.578592 2.458431 5.386187 26 C 11.819301 10.044080 9.750928 3.742987 4.826471 27 C 13.054551 11.344083 10.982503 4.878277 3.505829 28 C 13.236106 11.694138 11.181947 5.072108 2.591250 29 C 12.206035 10.805722 10.183931 4.219499 3.506619 30 C 10.878666 9.433881 8.845514 2.835328 4.827855 31 C 14.595477 13.098791 12.549817 6.472218 1.157437 32 H 2.150196 2.100023 3.132844 8.591933 16.199975 33 H 2.148721 3.227014 2.129184 7.347693 14.522708 34 H 5.901519 4.282971 4.497278 4.112603 11.218479 35 H 7.489504 7.000141 6.616527 5.570080 11.041456 36 H 6.051556 4.899608 4.047392 2.564329 9.700983 37 H 10.040048 8.015983 8.055184 3.345968 7.735149 38 H 11.858475 9.959347 9.808212 4.102839 5.627018 39 H 13.962358 12.181620 11.889230 5.843238 3.487770 40 H 12.525925 11.279396 10.552208 4.848165 3.489211 41 H 10.104017 8.806795 8.111234 2.456363 5.644802 42 H 3.933979 3.308907 2.068321 4.953328 12.120250 43 H 4.151243 2.777625 2.083117 5.072079 12.368113 11 12 13 14 15 11 C 0.000000 12 C 2.092400 0.000000 13 C 3.481842 2.538983 0.000000 14 C 4.071934 3.612246 1.516190 0.000000 15 C 4.726621 4.146733 2.694148 1.565522 0.000000 16 C 5.125349 5.060788 3.899047 2.589938 1.479709 17 C 5.852966 5.748918 4.986519 3.820410 2.450930 18 C 6.420884 5.885524 5.302508 4.367424 2.817165 19 C 5.890686 4.971514 4.500836 3.879888 2.434225 20 C 4.951401 3.925945 3.174593 2.671137 1.469893 21 C 5.503553 4.802882 2.594444 1.468326 1.579390 22 C 6.624509 6.178642 3.870540 2.617722 2.687629 23 C 8.502328 8.398313 6.064403 4.790033 4.902078 24 C 8.809856 8.384264 6.022911 4.833759 4.743132 25 C 10.212653 9.656752 7.298534 6.185284 5.976217 26 C 11.293313 10.883445 8.496007 7.339609 7.186092 27 C 12.586235 12.073776 9.693298 8.585274 8.359984 28 C 12.905088 12.177404 9.855337 8.844184 8.512295 29 C 11.979961 11.102346 8.851378 7.920420 7.526054 30 C 10.615854 9.799333 7.525363 6.552556 6.200268 31 C 14.301845 13.512848 11.211503 10.236635 9.868102 32 H 1.080568 3.136638 4.464505 4.893448 5.507708 33 H 3.150447 1.079879 2.880434 4.054240 4.431527 34 H 5.196710 5.481974 4.174591 2.767025 2.219339 35 H 7.480140 6.934022 6.343479 5.373134 3.810918 36 H 5.977517 4.907319 2.751619 2.176292 2.208803 37 H 9.266947 9.315594 7.002463 5.729389 5.881259 38 H 11.218001 11.004145 8.615274 7.404678 7.355087 39 H 13.433874 13.014872 10.617268 9.482558 9.292947 40 H 12.410909 11.376343 9.220166 8.392804 7.927262 41 H 9.944715 8.983717 6.794690 5.918292 5.503513 42 H 4.148203 2.668096 1.085247 2.174292 2.903862 43 H 3.892534 3.181174 1.092797 2.117466 3.555528 16 17 18 19 20 16 C 0.000000 17 C 1.344024 0.000000 18 C 2.412100 1.447342 0.000000 19 C 2.768029 2.375131 1.347594 0.000000 20 C 2.437350 2.725151 2.347194 1.332155 0.000000 21 C 2.639475 3.740430 4.077260 3.654864 2.647907 22 C 3.120078 4.176495 4.704067 4.626679 3.881516 23 C 4.785351 5.665395 6.409996 6.688936 6.158738 24 C 4.866397 5.629373 6.073825 6.231604 5.778310 25 C 6.113560 6.703070 6.961272 7.138254 6.833651 26 C 7.163620 7.726185 8.094428 8.395000 8.124917 27 C 8.369122 8.830567 9.066014 9.361610 9.181745 28 C 8.666238 9.042195 9.055431 9.244713 9.137370 29 C 7.828395 8.192238 8.063896 8.125495 8.016808 30 C 6.525875 6.990389 6.958679 6.996554 6.786990 31 C 10.026326 10.330827 10.260687 10.451990 10.413473 32 H 5.674745 6.335007 7.028751 6.648863 5.809053 33 H 5.513720 6.107301 5.994106 4.904553 3.914383 34 H 1.081342 2.107774 3.395435 3.849162 3.427111 35 H 3.306529 2.183887 1.088531 2.159764 3.324204 36 H 3.478525 4.394358 4.396243 3.718905 2.719666 37 H 5.620017 6.449622 7.281589 7.661963 7.171524 38 H 7.199625 7.823524 8.373677 8.754009 8.433293 39 H 9.217529 9.671755 9.978006 10.340229 10.169304 40 H 8.331541 8.616970 8.311781 8.279274 8.236982 41 H 5.997402 6.450638 6.275845 6.165209 5.939920 42 H 4.302675 5.234419 5.254576 4.245460 2.946092 43 H 4.681991 5.872743 6.284486 5.531647 4.203662 21 22 23 24 25 21 C 0.000000 22 C 1.477245 0.000000 23 C 3.890013 2.424695 0.000000 24 C 3.615335 2.219686 1.365181 0.000000 25 C 4.863873 3.588240 2.539237 1.474589 0.000000 26 C 6.102664 4.727378 3.024336 2.507713 1.399354 27 C 7.282778 5.975585 4.406709 3.776976 2.419863 28 C 7.446781 6.306988 5.212049 4.269403 2.794938 29 C 6.477467 5.512143 4.953677 3.762120 2.419951 30 C 5.119034 4.128068 3.772813 2.484270 1.398544 31 C 8.822435 7.723024 6.622268 5.703204 4.228750 32 H 6.335117 7.344230 9.050100 9.480223 10.913734 33 H 5.012827 6.460044 8.788051 8.610934 9.787727 34 H 2.955904 3.079763 4.328192 4.707460 6.044098 35 H 4.916919 5.357962 6.828001 6.407808 7.115217 36 H 1.084766 2.124817 4.474681 3.906117 4.937095 37 H 4.931784 3.482985 1.079520 2.208567 2.944544 38 H 6.307097 4.853007 2.724850 2.737147 2.160387 39 H 8.228491 6.869871 5.065354 4.650505 3.402113 40 H 6.930904 6.143703 5.894721 4.629180 3.402339 41 H 4.456182 3.724900 4.038411 2.673246 2.143218 42 H 2.760369 4.149087 6.476701 6.206937 7.350177 43 H 3.056109 4.070741 6.034066 6.082077 7.353467 26 27 28 29 30 26 C 0.000000 27 C 1.383320 0.000000 28 C 2.406356 1.398421 0.000000 29 C 2.783111 2.420654 1.397380 0.000000 30 C 2.408784 2.783130 2.406332 1.384301 0.000000 31 C 3.717110 2.452574 1.433812 2.452814 3.718019 32 H 11.927888 13.249866 13.646817 12.779578 11.404802 33 H 11.075266 12.195591 12.176829 11.025470 9.777805 34 H 6.951928 8.229395 8.696870 7.998505 6.677243 35 H 8.184611 9.043135 8.964519 8.004325 7.025082 36 H 6.267812 7.326395 7.301424 6.202128 4.913312 37 H 2.912317 4.247984 5.289769 5.314805 4.315857 38 H 1.083703 2.128672 3.382115 3.866739 3.397265 39 H 2.144598 1.083733 2.154889 3.402397 3.866858 40 H 3.866966 3.402522 2.153804 1.083861 2.145812 41 H 3.386648 3.865612 3.390658 2.144083 1.082533 42 H 8.630127 9.737799 9.745113 8.638455 7.373123 43 H 8.478563 9.683157 9.906787 8.970498 7.657919 31 32 33 34 35 31 C 0.000000 32 H 15.057921 0.000000 33 H 13.463713 4.165759 0.000000 34 H 10.087744 5.612497 6.081991 0.000000 35 H 10.084251 8.055770 6.987701 4.187577 0.000000 36 H 8.615421 6.905346 4.886785 3.964933 5.169212 37 H 6.629224 9.735312 9.760632 5.037017 7.644352 38 H 4.579360 11.773837 11.296360 6.828279 8.515650 39 H 2.673219 14.054682 13.177698 8.998215 9.930690 40 H 2.673673 13.259131 11.199015 8.620701 8.196303 41 H 4.594155 10.785788 8.887847 6.295130 6.391622 42 H 11.047316 5.198203 2.576381 4.787851 6.241413 43 H 11.261508 4.796273 3.546989 4.770379 7.309552 36 37 38 39 40 36 H 0.000000 37 H 5.545404 0.000000 38 H 6.631423 2.243845 0.000000 39 H 8.330078 4.694800 2.451264 0.000000 40 H 6.510825 6.336617 4.950574 4.297233 0.000000 41 H 4.094497 4.789196 4.289468 4.949345 2.475968 42 H 2.497080 7.478869 8.880572 10.714652 8.884977 43 H 3.191453 6.906092 8.542662 10.567473 9.384811 41 42 43 41 H 0.000000 42 H 6.534847 0.000000 43 H 7.002379 1.775237 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3198150 0.0637398 0.0616083 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.1206835988 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-980.chk" B after Tr= -0.000008 0.000005 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2107. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2843 1776. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2835 1699. Error on total polarization charges = 0.00951 SCF Done: E(RCAM-B3LYP) = -1754.11767142 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 -0.000001025 0.000000085 -0.000000452 2 9 0.000000606 0.000001986 -0.000000425 3 9 0.000001370 -0.000000214 0.000000567 4 8 -0.000000500 -0.000000081 -0.000000228 5 1 -0.000000498 0.000000006 -0.000000169 6 7 0.000000882 -0.000000357 0.000000416 7 7 -0.000000137 -0.000000173 0.000000083 8 7 0.000000357 -0.000000578 0.000000339 9 7 -0.000000318 -0.000000175 -0.000000027 10 7 -0.000000580 -0.000000332 -0.000000040 11 6 0.000000241 -0.000000102 0.000000147 12 6 0.000000938 -0.000000641 0.000000602 13 6 0.000000234 -0.000000774 0.000000390 14 6 -0.000000043 -0.000000276 0.000000090 15 6 0.000000586 0.000000242 0.000000098 16 6 0.000000330 0.000000893 -0.000000199 17 6 0.000000719 0.000001344 -0.000000190 18 6 0.000001373 0.000001384 0.000000131 19 6 0.000001501 0.000000709 0.000000389 20 6 0.000001187 0.000000276 0.000000352 21 6 0.000000128 -0.000000265 0.000000158 22 6 -0.000000345 -0.000000136 -0.000000102 23 6 -0.000001168 0.000000116 -0.000000519 24 6 -0.000000738 -0.000000078 -0.000000292 25 6 -0.000000683 -0.000000135 -0.000000238 26 6 -0.000001154 -0.000000012 -0.000000442 27 6 -0.000001102 0.000000023 -0.000000403 28 6 -0.000000641 -0.000000228 -0.000000112 29 6 -0.000000207 -0.000000417 0.000000138 30 6 -0.000000194 -0.000000306 0.000000051 31 6 -0.000000490 -0.000000412 -0.000000301 32 1 0.000000056 0.000000155 -0.000000023 33 1 0.000001274 -0.000000849 0.000000802 34 1 -0.000000144 0.000000955 -0.000000405 35 1 0.000001600 0.000001600 0.000000107 36 1 0.000000397 -0.000000589 0.000000379 37 1 -0.000001633 0.000000260 -0.000000755 38 1 -0.000001565 0.000000144 -0.000000694 39 1 -0.000001491 0.000000043 -0.000000639 40 1 0.000000248 -0.000000544 0.000000277 41 1 0.000000181 -0.000000424 0.000000218 42 1 0.000000616 -0.000000977 0.000000589 43 1 -0.000000167 -0.000001147 0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001986 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 0.000000218 RMS 0.000000064 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 38 DE= 2.18D-11 DEPred=-1.55D-11 R=-1.40D+00 Trust test=-1.40D+00 RLast= 4.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00059 0.00172 0.00242 0.00488 0.01048 Eigenvalues --- 0.01262 0.01461 0.01535 0.01588 0.01809 Eigenvalues --- 0.01862 0.01891 0.01977 0.02060 0.02101 Eigenvalues --- 0.02120 0.02170 0.02177 0.02207 0.02211 Eigenvalues --- 0.02228 0.02236 0.02241 0.02262 0.02399 Eigenvalues --- 0.02432 0.02512 0.02540 0.02603 0.02622 Eigenvalues --- 0.02861 0.03644 0.04568 0.05308 0.05612 Eigenvalues --- 0.05699 0.05847 0.06459 0.06607 0.07526 Eigenvalues --- 0.08413 0.08647 0.09255 0.10378 0.12490 Eigenvalues --- 0.13057 0.15261 0.15728 0.15871 0.15985 Eigenvalues --- 0.16000 0.16004 0.16017 0.16047 0.16193 Eigenvalues --- 0.16562 0.17789 0.19508 0.20446 0.21174 Eigenvalues --- 0.22027 0.22424 0.22908 0.22974 0.23965 Eigenvalues --- 0.24032 0.24254 0.24374 0.24497 0.24991 Eigenvalues --- 0.25136 0.25853 0.25987 0.26975 0.28461 Eigenvalues --- 0.29241 0.30141 0.30799 0.32060 0.32566 Eigenvalues --- 0.33233 0.33881 0.34420 0.35008 0.35122 Eigenvalues --- 0.35314 0.35344 0.35398 0.35421 0.35475 Eigenvalues --- 0.35524 0.35640 0.35750 0.35849 0.35986 Eigenvalues --- 0.36031 0.36571 0.36913 0.40570 0.42239 Eigenvalues --- 0.42763 0.44250 0.44954 0.46097 0.46549 Eigenvalues --- 0.46890 0.48026 0.48440 0.49492 0.50004 Eigenvalues --- 0.50885 0.51547 0.52421 0.52488 0.53686 Eigenvalues --- 0.55810 0.56462 0.57477 0.58801 0.60696 Eigenvalues --- 0.65140 0.67409 1.41295 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.24734521D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44021 0.55979 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001522 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29557 0.00000 0.00000 0.00000 0.00000 3.29557 R2 3.24120 -0.00000 -0.00000 0.00000 -0.00000 3.24120 R3 2.54029 -0.00000 -0.00000 -0.00000 -0.00000 2.54029 R4 2.55829 0.00000 -0.00000 0.00000 0.00000 2.55829 R5 1.85474 -0.00000 -0.00000 0.00000 -0.00000 1.85474 R6 2.60681 0.00000 0.00000 -0.00000 -0.00000 2.60681 R7 2.55792 0.00000 0.00000 -0.00000 0.00000 2.55792 R8 2.49624 0.00000 0.00000 0.00000 0.00000 2.49624 R9 2.56060 -0.00000 -0.00000 -0.00000 -0.00000 2.56060 R10 2.49279 0.00000 -0.00000 -0.00000 -0.00000 2.49279 R11 2.53195 -0.00000 -0.00000 0.00000 -0.00000 2.53195 R12 2.74691 -0.00000 0.00000 0.00000 0.00000 2.74691 R13 2.45478 0.00000 -0.00000 -0.00000 -0.00000 2.45478 R14 2.60328 0.00000 0.00000 0.00000 0.00000 2.60328 R15 2.18724 0.00000 0.00000 0.00000 0.00000 2.18724 R16 2.04198 -0.00000 0.00000 -0.00000 -0.00000 2.04198 R17 2.04068 -0.00000 0.00000 0.00000 0.00000 2.04068 R18 2.86518 0.00000 0.00000 0.00000 0.00000 2.86518 R19 2.05082 -0.00000 0.00000 0.00000 0.00000 2.05082 R20 2.06509 -0.00000 0.00000 0.00000 0.00000 2.06509 R21 2.95841 0.00000 -0.00000 0.00000 -0.00000 2.95841 R22 2.77473 0.00000 0.00000 -0.00000 0.00000 2.77473 R23 2.79624 0.00000 0.00000 -0.00000 0.00000 2.79624 R24 2.77770 0.00000 0.00000 -0.00000 0.00000 2.77770 R25 2.98461 -0.00000 -0.00000 -0.00000 -0.00000 2.98461 R26 2.53984 0.00000 -0.00000 -0.00000 -0.00000 2.53984 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73508 0.00000 0.00000 -0.00000 0.00000 2.73508 R29 2.54658 -0.00000 -0.00000 0.00000 -0.00000 2.54658 R30 2.05703 -0.00000 -0.00000 -0.00000 -0.00000 2.05703 R31 2.51741 0.00000 -0.00000 0.00000 -0.00000 2.51741 R32 2.79159 0.00000 0.00000 0.00000 0.00000 2.79159 R33 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R34 2.57982 -0.00000 -0.00000 0.00000 -0.00000 2.57982 R35 2.04000 -0.00000 0.00000 0.00000 0.00000 2.04000 R36 2.78657 0.00000 -0.00000 -0.00000 -0.00000 2.78657 R37 2.64440 0.00000 0.00000 -0.00000 -0.00000 2.64440 R38 2.64287 -0.00000 -0.00000 -0.00000 -0.00000 2.64287 R39 2.61410 -0.00000 0.00000 0.00000 0.00000 2.61410 R40 2.04790 0.00000 0.00000 -0.00000 -0.00000 2.04790 R41 2.64263 -0.00000 -0.00000 0.00000 -0.00000 2.64263 R42 2.04796 -0.00000 -0.00000 0.00000 -0.00000 2.04796 R43 2.64066 -0.00000 -0.00000 0.00000 -0.00000 2.64066 R44 2.70951 -0.00000 -0.00000 0.00000 -0.00000 2.70951 R45 2.61595 0.00000 0.00000 0.00000 0.00000 2.61595 R46 2.04820 -0.00000 -0.00000 0.00000 -0.00000 2.04820 R47 2.04569 0.00000 0.00000 -0.00000 0.00000 2.04569 A1 1.55341 0.00000 -0.00000 -0.00000 -0.00000 1.55341 A2 1.86988 -0.00000 -0.00000 -0.00000 -0.00000 1.86988 A3 1.79671 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0.00000 0.00000 -0.00000 0.00000 -2.50707 D56 0.49819 0.00000 0.00000 -0.00000 0.00000 0.49819 D57 1.20736 0.00000 0.00001 0.00000 0.00001 1.20736 D58 -2.07057 0.00000 0.00000 0.00000 0.00000 -2.07056 D59 -0.21056 0.00000 0.00000 -0.00000 0.00000 -0.21056 D60 -2.56404 0.00000 0.00000 0.00000 0.00000 -2.56404 D61 2.31460 0.00000 0.00000 -0.00000 -0.00000 2.31460 D62 -0.03889 0.00000 0.00000 0.00000 0.00000 -0.03889 D63 3.13411 0.00000 0.00000 0.00000 0.00000 3.13411 D64 -0.20307 0.00000 0.00000 -0.00000 0.00000 -0.20307 D65 -0.02193 -0.00000 -0.00000 -0.00000 -0.00000 -0.02193 D66 2.92408 -0.00000 0.00000 -0.00000 -0.00000 2.92408 D67 -2.84461 -0.00000 0.00000 -0.00000 0.00000 -2.84461 D68 0.47833 -0.00000 0.00000 -0.00000 0.00000 0.47833 D69 0.48858 0.00000 0.00000 -0.00000 0.00000 0.48858 D70 -2.47167 0.00000 0.00000 -0.00000 0.00000 -2.47167 D71 -0.26095 -0.00000 -0.00000 -0.00000 -0.00000 -0.26095 D72 2.68648 -0.00000 -0.00000 0.00000 -0.00000 2.68648 D73 2.75805 0.00000 -0.00000 0.00000 -0.00000 2.75805 D74 -0.24238 0.00000 -0.00000 0.00000 -0.00000 -0.24238 D75 -0.09831 0.00000 0.00001 0.00001 0.00001 -0.09829 D76 3.01677 0.00000 0.00001 0.00001 0.00001 3.01678 D77 1.23908 0.00000 0.00001 0.00001 0.00001 1.23909 D78 -1.92903 0.00000 0.00000 0.00001 0.00001 -1.92902 D79 -2.69401 0.00000 0.00001 0.00001 0.00001 -2.69400 D80 0.42106 0.00000 0.00001 0.00001 0.00001 0.42107 D81 0.00583 -0.00000 -0.00000 -0.00000 -0.00000 0.00583 D82 -3.13555 -0.00000 -0.00000 -0.00000 -0.00000 -3.13555 D83 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D84 -0.00052 -0.00000 -0.00000 -0.00000 -0.00000 -0.00052 D85 -3.13422 0.00000 0.00000 -0.00001 -0.00001 -3.13423 D86 0.00738 0.00000 0.00000 -0.00001 -0.00000 0.00737 D87 0.00715 0.00000 0.00000 -0.00001 -0.00000 0.00714 D88 -3.13444 0.00000 0.00000 -0.00001 -0.00000 -3.13444 D89 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D90 0.00100 0.00000 0.00000 -0.00000 0.00000 0.00100 D91 0.00039 0.00000 0.00000 -0.00000 0.00000 0.00039 D92 -3.14060 0.00000 0.00000 -0.00000 -0.00000 -3.14060 D93 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D94 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 D95 -0.00008 -0.00000 -0.00000 0.00000 -0.00000 -0.00008 D96 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D97 -0.00041 0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D98 3.14154 -0.00000 -0.00000 -0.00000 -0.00000 3.14154 D99 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D100 -0.00064 0.00000 -0.00000 0.00000 0.00000 -0.00064 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D103 3.14134 0.00000 -0.00000 0.00000 0.00000 3.14134 D104 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D105 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D106 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 D107 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D108 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D109 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D110 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D111 -3.14156 0.00000 0.00000 -0.00000 0.00000 -3.14156 D112 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.067855D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.719798 5.281692 7.311795 2 9 0 -1.128783 7.884164 3.769985 3 9 0 3.828342 9.716992 3.940562 4 8 0 3.138034 5.679891 4.877275 5 1 0 3.379427 5.430003 3.959342 6 7 0 5.331462 7.395638 0.972569 7 7 0 4.505896 5.995421 2.525100 8 7 0 5.001342 7.111099 3.113187 9 7 0 2.013792 7.548694 8.470635 10 7 0 -0.436380 9.368661 15.443546 11 6 0 4.724148 6.216570 1.243085 12 6 0 5.483697 7.931686 2.170231 13 6 0 4.931726 7.264502 4.556992 14 6 0 3.526733 6.991183 5.057115 15 6 0 2.378588 8.046067 4.916260 16 6 0 1.041242 7.522775 4.559598 17 6 0 0.086280 8.351858 4.104548 18 6 0 0.279109 9.783048 4.201064 19 6 0 1.554888 10.216794 4.184881 20 6 0 2.587694 9.397968 4.378464 21 6 0 3.032923 7.619430 6.288958 22 6 0 2.283432 6.931335 7.359959 23 6 0 1.079235 5.485999 8.889684 24 6 0 1.328107 6.745119 9.354873 25 6 0 0.941333 7.293276 10.668015 26 6 0 0.251667 6.520057 11.608592 27 6 0 -0.104831 7.048515 12.836279 28 6 0 0.226581 8.371416 13.145599 29 6 0 0.915475 9.153913 12.215118 30 6 0 1.266896 8.614867 10.989466 31 6 0 -0.140341 8.923375 14.417026 32 1 0 4.435280 5.502929 0.484865 33 1 0 5.925248 8.890705 2.397068 34 1 0 0.835681 6.468167 4.681450 35 1 0 -0.580296 10.402372 4.451583 36 1 0 3.638401 8.424928 6.690563 37 1 0 0.566408 4.672206 9.379697 38 1 0 -0.012488 5.492826 11.386262 39 1 0 -0.638895 6.441531 13.557960 40 1 0 1.172135 10.179215 12.455190 41 1 0 1.800391 9.214592 10.263110 42 1 0 5.272309 8.263592 4.809149 43 1 0 5.593311 6.530924 5.024298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.237527 0.000000 3 F 5.956766 5.287859 0.000000 4 O 2.845495 4.928553 4.201446 0.000000 5 H 3.743701 5.136411 4.310470 0.981486 0.000000 6 N 7.595964 7.056838 4.056727 4.796003 4.073693 7 N 5.584281 6.071795 4.038898 2.739221 1.909366 8 N 5.634143 6.213489 2.975089 2.938074 2.484486 9 N 2.562937 5.664312 5.340007 4.203402 5.167744 10 N 9.352957 11.787925 12.273053 11.748598 12.726364 11 C 6.835887 6.589605 4.509080 4.001389 3.131296 12 C 6.901092 6.803408 3.010247 4.230934 3.726565 13 C 4.673002 6.142729 2.759012 2.414726 2.476328 14 C 3.357224 4.912020 2.961029 1.379462 1.914180 15 C 3.716768 3.693482 2.417801 2.485371 2.959926 16 C 3.613513 2.337327 3.600795 2.809569 3.194857 17 C 4.730828 1.344266 3.986666 4.129130 4.404899 18 C 5.658130 2.402863 3.559394 5.046445 5.349710 19 C 5.844657 3.579859 2.340531 4.854817 5.127687 20 C 5.128490 4.058824 1.353788 3.791542 4.067831 21 C 2.869758 4.871869 3.247680 2.401190 3.215706 22 C 1.743940 5.043709 4.673211 2.908638 3.875486 23 C 1.715167 6.069420 7.067722 4.513942 5.440799 24 C 2.543464 6.206827 6.663180 4.945648 5.920236 25 C 3.989573 7.226157 7.711540 6.400092 7.377153 26 C 4.706530 8.075283 9.044981 7.372084 8.335594 27 C 6.080368 9.162122 10.085852 8.702589 9.672624 28 C 6.768262 9.485597 9.975768 9.169844 10.147889 29 C 6.299493 8.781316 8.790343 8.417395 9.385968 30 C 4.984019 7.641604 7.580418 7.033784 8.001799 31 C 8.197944 10.743205 11.231054 10.595980 11.573917 32 H 7.350493 6.886298 5.483479 4.583386 3.632098 33 H 7.407113 7.256541 2.731692 4.922328 4.571473 34 H 3.017962 2.587458 4.478817 2.441425 2.840751 35 H 6.300207 2.665856 4.490766 6.025697 6.375434 36 H 3.734555 5.616782 3.044341 3.327704 4.061553 37 H 2.444996 6.682755 8.103967 5.282092 6.153664 38 H 4.432458 8.060539 9.382644 7.233789 8.165058 39 H 6.776669 9.905838 11.098612 9.497346 10.454834 40 H 7.123215 9.273309 8.931292 9.029589 9.980310 41 H 4.917770 7.246431 6.658799 6.579561 7.520237 42 H 5.270227 6.495984 2.225277 3.351907 3.512036 43 H 4.668760 6.970732 3.800082 2.602741 2.692107 6 7 8 9 10 6 N 0.000000 7 N 2.247781 0.000000 8 N 2.184533 1.355009 0.000000 9 N 8.200692 6.631186 6.149731 0.000000 10 N 15.702547 14.236962 13.663937 7.611643 0.000000 11 C 1.353592 1.319130 2.091482 7.833139 15.434371 12 C 1.320954 2.197988 1.339849 7.202917 14.604557 13 C 3.609026 2.433203 1.453600 4.889960 12.319136 14 C 4.483765 2.891608 2.442889 3.775173 11.368228 15 C 4.969429 3.801083 3.317239 3.607497 10.977114 16 C 5.593650 4.298350 4.236033 4.030228 11.137818 17 C 6.183493 5.251709 5.165279 4.839741 11.396487 18 C 6.453617 5.917829 5.533739 5.121592 11.272845 19 C 5.704417 5.411405 4.761503 5.069224 11.464816 20 C 4.810167 4.323399 3.557582 4.527146 11.470917 21 C 5.796323 4.355879 3.770756 2.409013 9.944966 22 C 7.092588 5.402882 5.045237 1.299015 8.870305 23 C 9.187430 7.246340 7.168807 2.302978 7.766933 24 C 9.311984 7.570085 7.251568 1.377597 6.860636 25 C 10.643561 8.983184 8.578595 2.458431 5.386187 26 C 11.819304 10.044079 9.750931 3.742987 4.826471 27 C 13.054555 11.344083 10.982506 4.878277 3.505829 28 C 13.236110 11.694138 11.181951 5.072108 2.591250 29 C 12.206038 10.805722 10.183935 4.219499 3.506619 30 C 10.878669 9.433880 8.845517 2.835328 4.827855 31 C 14.595480 13.098791 12.549822 6.472218 1.157438 32 H 2.150196 2.100023 3.132844 8.591931 16.199972 33 H 2.148721 3.227014 2.129184 7.347700 14.522718 34 H 5.901529 4.282967 4.497281 4.112591 11.218454 35 H 7.489517 7.000136 6.616529 5.570059 11.041400 36 H 6.051558 4.899605 4.047391 2.564332 9.700989 37 H 10.040051 8.015982 8.055184 3.345968 7.735149 38 H 11.858478 9.959347 9.808215 4.102839 5.627018 39 H 13.962361 12.181620 11.889234 5.843238 3.487770 40 H 12.525929 11.279396 10.552212 4.848165 3.489211 41 H 10.104020 8.806794 8.111238 2.456364 5.644803 42 H 3.933979 3.308907 2.068321 4.953331 12.120260 43 H 4.151241 2.777629 2.083117 5.072085 12.368130 11 12 13 14 15 11 C 0.000000 12 C 2.092400 0.000000 13 C 3.481842 2.538983 0.000000 14 C 4.071934 3.612250 1.516190 0.000000 15 C 4.726619 4.146741 2.694147 1.565521 0.000000 16 C 5.125351 5.060799 3.899048 2.589938 1.479709 17 C 5.852969 5.748933 4.986521 3.820410 2.450930 18 C 6.420886 5.885538 5.302509 4.367424 2.817165 19 C 5.890684 4.971526 4.500836 3.879887 2.434225 20 C 4.951396 3.925953 3.174592 2.671138 1.469893 21 C 5.503553 4.802886 2.594443 1.468326 1.579390 22 C 6.624509 6.178646 3.870540 2.617722 2.687628 23 C 8.502329 8.398316 6.064403 4.790032 4.902077 24 C 8.809856 8.384268 6.022914 4.833759 4.743128 25 C 10.212653 9.656758 7.298539 6.185285 5.976209 26 C 11.293313 10.883450 8.496012 7.339610 7.186084 27 C 12.586235 12.073782 9.693305 8.585275 8.359975 28 C 12.905088 12.177410 9.855344 8.844185 8.512285 29 C 11.979961 11.102352 8.851386 7.920421 7.526044 30 C 10.615854 9.799339 7.525370 6.552557 6.200259 31 C 14.301845 13.512854 11.211512 10.236637 9.868091 32 H 1.080568 3.136638 4.464506 4.893447 5.507704 33 H 3.150447 1.079879 2.880433 4.054246 4.431539 34 H 5.196713 5.481985 4.174592 2.767025 2.219340 35 H 7.480142 6.934037 6.343479 5.373134 3.810918 36 H 5.977517 4.907321 2.751619 2.176292 2.208803 37 H 9.266947 9.315597 7.002463 5.729389 5.881259 38 H 11.218002 11.004150 8.615278 7.404679 7.355081 39 H 13.433874 13.014878 10.617275 9.482560 9.292939 40 H 12.410908 11.376349 9.220174 8.392806 7.927251 41 H 9.944714 8.983723 6.794696 5.918293 5.503505 42 H 4.148203 2.668095 1.085247 2.174292 2.903861 43 H 3.892536 3.181171 1.092797 2.117466 3.555527 16 17 18 19 20 16 C 0.000000 17 C 1.344024 0.000000 18 C 2.412100 1.447343 0.000000 19 C 2.768029 2.375131 1.347594 0.000000 20 C 2.437350 2.725151 2.347195 1.332155 0.000000 21 C 2.639474 3.740428 4.077258 3.654863 2.647908 22 C 3.120074 4.176489 4.704061 4.626676 3.881516 23 C 4.785347 5.665389 6.409991 6.688934 6.158739 24 C 4.866385 5.629356 6.073809 6.231594 5.778306 25 C 6.113544 6.703045 6.961247 7.138237 6.833644 26 C 7.163602 7.726158 8.094401 8.394983 8.124910 27 C 8.369102 8.830535 9.065981 9.361589 9.181736 28 C 8.666215 9.042160 9.055394 9.244689 9.137358 29 C 7.828372 8.192203 8.063859 8.125470 8.016797 30 C 6.525856 6.990359 6.958647 6.996533 6.786981 31 C 10.026301 10.330788 10.260646 10.451963 10.413460 32 H 5.674744 6.335007 7.028749 6.648857 5.809046 33 H 5.513736 6.107322 5.994128 4.904573 3.914398 34 H 1.081342 2.107774 3.395435 3.849161 3.427111 35 H 3.306529 2.183887 1.088531 2.159764 3.324205 36 H 3.478524 4.394356 4.396241 3.718904 2.719668 37 H 5.620015 6.449617 7.281585 7.661962 7.171525 38 H 7.199610 7.823502 8.373655 8.753995 8.433287 39 H 9.217509 9.671723 9.977974 10.340208 10.169294 40 H 8.331518 8.616933 8.311741 8.279246 8.236969 41 H 5.997383 6.450610 6.275814 6.165188 5.939911 42 H 4.302675 5.234419 5.254575 4.245459 2.946092 43 H 4.681992 5.872744 6.284486 5.531646 4.203662 21 22 23 24 25 21 C 0.000000 22 C 1.477245 0.000000 23 C 3.890013 2.424695 0.000000 24 C 3.615335 2.219686 1.365181 0.000000 25 C 4.863873 3.588240 2.539237 1.474589 0.000000 26 C 6.102664 4.727378 3.024336 2.507713 1.399354 27 C 7.282778 5.975585 4.406709 3.776976 2.419863 28 C 7.446781 6.306988 5.212049 4.269403 2.794938 29 C 6.477467 5.512143 4.953677 3.762120 2.419951 30 C 5.119035 4.128068 3.772813 2.484270 1.398544 31 C 8.822435 7.723024 6.622267 5.703204 4.228750 32 H 6.335115 7.344229 9.050100 9.480222 10.913732 33 H 5.012833 6.460049 8.788056 8.610941 9.787735 34 H 2.955902 3.079759 4.328187 4.707448 6.044082 35 H 4.916916 5.357955 6.827994 6.407788 7.115185 36 H 1.084766 2.124818 4.474681 3.906119 4.937098 37 H 4.931784 3.482984 1.079520 2.208567 2.944544 38 H 6.307097 4.853007 2.724850 2.737147 2.160387 39 H 8.228491 6.869870 5.065354 4.650505 3.402113 40 H 6.930905 6.143703 5.894721 4.629180 3.402339 41 H 4.456182 3.724900 4.038411 2.673246 2.143218 42 H 2.760368 4.149087 6.476701 6.206939 7.350182 43 H 3.056108 4.070742 6.034066 6.082082 7.353477 26 27 28 29 30 26 C 0.000000 27 C 1.383320 0.000000 28 C 2.406356 1.398420 0.000000 29 C 2.783111 2.420654 1.397380 0.000000 30 C 2.408784 2.783130 2.406332 1.384301 0.000000 31 C 3.717110 2.452574 1.433812 2.452814 3.718019 32 H 11.927886 13.249863 13.646814 12.779575 11.404800 33 H 11.075273 12.195600 12.176838 11.025480 9.777813 34 H 6.951910 8.229374 8.696848 7.998484 6.677225 35 H 8.184578 9.043094 8.964471 8.004277 7.025041 36 H 6.267816 7.326399 7.301429 6.202133 4.913316 37 H 2.912317 4.247984 5.289769 5.314805 4.315857 38 H 1.083703 2.128672 3.382115 3.866739 3.397265 39 H 2.144598 1.083733 2.154889 3.402397 3.866858 40 H 3.866966 3.402522 2.153804 1.083861 2.145812 41 H 3.386648 3.865612 3.390658 2.144083 1.082533 42 H 8.630132 9.737806 9.745121 8.638463 7.373130 43 H 8.478573 9.683170 9.906802 8.970513 7.657931 31 32 33 34 35 31 C 0.000000 32 H 15.057917 0.000000 33 H 13.463723 4.165759 0.000000 34 H 10.087720 5.612497 6.082005 0.000000 35 H 10.084198 8.055768 6.987723 4.187577 0.000000 36 H 8.615426 6.905345 4.886790 3.964932 5.169209 37 H 6.629224 9.735313 9.760636 5.037014 7.644347 38 H 4.579360 11.773836 11.296367 6.828264 8.515622 39 H 2.673219 14.054680 13.177706 8.998194 9.930649 40 H 2.673673 13.259127 11.199025 8.620679 8.196252 41 H 4.594155 10.785785 8.887856 6.295112 6.391583 42 H 11.047325 5.198202 2.576381 4.787851 6.241412 43 H 11.261524 4.796276 3.546983 4.770380 7.309551 36 37 38 39 40 36 H 0.000000 37 H 5.545404 0.000000 38 H 6.631425 2.243845 0.000000 39 H 8.330082 4.694800 2.451264 0.000000 40 H 6.510830 6.336617 4.950574 4.297233 0.000000 41 H 4.094502 4.789196 4.289468 4.949345 2.475968 42 H 2.497079 7.478868 8.880576 10.714659 8.884986 43 H 3.191452 6.906091 8.542670 10.567486 9.384827 41 42 43 41 H 0.000000 42 H 6.534854 0.000000 43 H 7.002390 1.775237 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3198157 0.0637399 0.0616083 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.1211134009 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-980.chk" B after Tr= 0.000018 -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= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2656. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2167 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 3108 2925. Error on total polarization charges = 0.00951 SCF Done: E(RCAM-B3LYP) = -1754.11767142 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 -0.000001079 0.000000149 -0.000000497 2 9 0.000000584 0.000001948 -0.000000481 3 9 0.000001318 -0.000000206 0.000000684 4 8 -0.000000549 -0.000000088 -0.000000151 5 1 -0.000000470 -0.000000039 -0.000000217 6 7 0.000000782 -0.000000328 0.000000456 7 7 0.000000085 -0.000000308 0.000000099 8 7 0.000000358 -0.000000541 0.000000315 9 7 -0.000000206 -0.000000233 -0.000000000 10 7 -0.000000453 -0.000000435 -0.000000170 11 6 0.000000315 -0.000000121 0.000000146 12 6 0.000000797 -0.000000560 0.000000588 13 6 0.000000195 -0.000000792 0.000000367 14 6 0.000000053 -0.000000146 0.000000133 15 6 0.000000429 0.000000249 0.000000063 16 6 0.000000345 0.000000875 -0.000000146 17 6 0.000000767 0.000001438 -0.000000187 18 6 0.000001327 0.000001242 0.000000038 19 6 0.000001632 0.000000692 0.000000381 20 6 0.000001208 0.000000309 0.000000381 21 6 0.000000162 -0.000000310 0.000000224 22 6 -0.000000405 -0.000000112 -0.000000142 23 6 -0.000001255 0.000000135 -0.000000525 24 6 -0.000000732 -0.000000064 -0.000000285 25 6 -0.000000721 -0.000000124 -0.000000240 26 6 -0.000001186 0.000000017 -0.000000490 27 6 -0.000001125 -0.000000132 -0.000000472 28 6 -0.000000575 -0.000000285 -0.000000202 29 6 -0.000000097 -0.000000370 0.000000029 30 6 -0.000000184 -0.000000330 0.000000030 31 6 -0.000000662 -0.000000206 0.000000088 32 1 0.000000105 0.000000131 -0.000000021 33 1 0.000001217 -0.000000823 0.000000782 34 1 -0.000000141 0.000000958 -0.000000406 35 1 0.000001575 0.000001643 0.000000067 36 1 0.000000393 -0.000000598 0.000000342 37 1 -0.000001630 0.000000255 -0.000000757 38 1 -0.000001583 0.000000158 -0.000000693 39 1 -0.000001498 0.000000039 -0.000000605 40 1 0.000000281 -0.000000531 0.000000316 41 1 0.000000176 -0.000000424 0.000000233 42 1 0.000000619 -0.000000978 0.000000592 43 1 -0.000000175 -0.000001154 0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001948 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 0.000000229 RMS 0.000000060 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 39 DE= -2.18D-11 DEPred=-2.07D-11 R= 1.06D+00 Trust test= 1.06D+00 RLast= 4.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00074 0.00169 0.00379 0.00418 0.01039 Eigenvalues --- 0.01246 0.01460 0.01525 0.01600 0.01817 Eigenvalues --- 0.01861 0.01913 0.01968 0.02061 0.02103 Eigenvalues --- 0.02120 0.02170 0.02176 0.02191 0.02209 Eigenvalues --- 0.02220 0.02234 0.02241 0.02247 0.02390 Eigenvalues --- 0.02436 0.02517 0.02567 0.02600 0.02614 Eigenvalues --- 0.02892 0.03627 0.04154 0.05293 0.05609 Eigenvalues --- 0.05696 0.05838 0.06481 0.06538 0.07511 Eigenvalues --- 0.08332 0.08607 0.09212 0.10162 0.12419 Eigenvalues --- 0.13099 0.14897 0.15725 0.15871 0.15978 Eigenvalues --- 0.16000 0.16003 0.16009 0.16019 0.16172 Eigenvalues --- 0.16565 0.17743 0.19536 0.20318 0.21152 Eigenvalues --- 0.22025 0.22404 0.22876 0.22939 0.23960 Eigenvalues --- 0.24033 0.24258 0.24328 0.24506 0.24992 Eigenvalues --- 0.25119 0.25784 0.25930 0.26975 0.28409 Eigenvalues --- 0.29170 0.30062 0.30857 0.32001 0.32566 Eigenvalues --- 0.33234 0.33899 0.34402 0.35006 0.35125 Eigenvalues --- 0.35288 0.35334 0.35403 0.35422 0.35475 Eigenvalues --- 0.35532 0.35634 0.35751 0.35849 0.35977 Eigenvalues --- 0.36029 0.36440 0.36888 0.40543 0.42256 Eigenvalues --- 0.42763 0.43996 0.44388 0.46059 0.46491 Eigenvalues --- 0.46885 0.47969 0.48355 0.49481 0.50028 Eigenvalues --- 0.50724 0.51555 0.52383 0.52549 0.53487 Eigenvalues --- 0.55751 0.56482 0.57155 0.58848 0.60682 Eigenvalues --- 0.65134 0.67316 1.34535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-9.12646974D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.91565 0.08435 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003406 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29557 -0.00000 -0.00000 -0.00000 -0.00000 3.29557 R2 3.24120 0.00000 0.00000 0.00000 0.00000 3.24120 R3 2.54029 0.00000 0.00000 -0.00000 -0.00000 2.54029 R4 2.55829 -0.00000 -0.00000 0.00000 0.00000 2.55829 R5 1.85474 0.00000 0.00000 0.00000 0.00000 1.85474 R6 2.60681 0.00000 0.00000 -0.00000 -0.00000 2.60681 R7 2.55792 -0.00000 -0.00000 -0.00000 -0.00000 2.55792 R8 2.49624 0.00000 -0.00000 -0.00000 -0.00000 2.49624 R9 2.56060 0.00000 0.00000 0.00000 0.00000 2.56060 R10 2.49279 0.00000 0.00000 0.00000 0.00000 2.49279 R11 2.53195 -0.00000 0.00000 0.00000 0.00000 2.53195 R12 2.74691 0.00000 -0.00000 -0.00000 -0.00000 2.74690 R13 2.45478 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0.00000 2.51741 R32 2.79159 -0.00000 -0.00000 -0.00000 -0.00000 2.79159 R33 2.04991 -0.00000 -0.00000 -0.00000 -0.00000 2.04991 R34 2.57982 0.00000 0.00000 0.00000 0.00000 2.57982 R35 2.04000 -0.00000 -0.00000 -0.00000 -0.00000 2.04000 R36 2.78657 -0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64440 -0.00000 0.00000 0.00000 0.00000 2.64440 R38 2.64287 0.00000 0.00000 0.00000 0.00000 2.64287 R39 2.61410 -0.00000 -0.00000 -0.00000 -0.00000 2.61410 R40 2.04790 -0.00000 0.00000 -0.00000 -0.00000 2.04790 R41 2.64263 0.00000 0.00000 0.00000 0.00000 2.64263 R42 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R43 2.64066 0.00000 0.00000 0.00000 0.00000 2.64066 R44 2.70951 0.00000 0.00000 0.00000 0.00000 2.70951 R45 2.61595 -0.00000 -0.00000 -0.00000 -0.00000 2.61595 R46 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R47 2.04569 -0.00000 -0.00000 -0.00000 -0.00000 2.04569 A1 1.55341 -0.00000 0.00000 0.00000 0.00000 1.55341 A2 1.86988 0.00000 0.00000 0.00000 0.00000 1.86988 A3 1.79670 0.00000 0.00000 0.00000 0.00000 1.79671 A4 1.79596 -0.00000 -0.00000 -0.00000 -0.00000 1.79596 A5 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A6 2.09493 -0.00000 -0.00000 -0.00000 -0.00000 2.09493 A7 2.28055 0.00000 0.00000 0.00000 0.00000 2.28055 A8 1.95509 0.00000 -0.00000 -0.00000 -0.00000 1.95509 A9 1.99818 -0.00000 0.00000 0.00000 0.00000 1.99818 A10 2.15915 -0.00000 -0.00000 0.00000 0.00000 2.15915 A11 2.12586 0.00000 0.00000 -0.00000 -0.00000 2.12586 A12 1.92630 -0.00000 -0.00000 -0.00000 -0.00000 1.92630 A13 2.21175 -0.00000 -0.00000 0.00000 0.00000 2.21175 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93156 0.00000 -0.00000 -0.00000 -0.00000 1.93156 A16 1.88905 0.00000 0.00000 0.00000 0.00000 1.88905 A17 1.90171 -0.00000 -0.00000 -0.00000 -0.00000 1.90171 A18 1.96073 -0.00000 0.00000 0.00000 0.00000 1.96073 A19 1.87438 0.00000 -0.00000 -0.00000 -0.00000 1.87438 A20 1.90566 0.00000 0.00000 -0.00000 -0.00000 1.90566 A21 1.97085 0.00000 -0.00000 -0.00000 -0.00000 1.97085 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0.00000 2.12049 A59 2.08852 -0.00000 -0.00000 -0.00000 -0.00000 2.08852 A60 2.07417 0.00000 0.00000 0.00000 0.00000 2.07417 A61 2.10884 0.00000 -0.00000 -0.00000 -0.00000 2.10884 A62 2.10133 0.00000 0.00000 -0.00000 -0.00000 2.10133 A63 2.07302 -0.00000 -0.00000 0.00000 0.00000 2.07302 A64 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A65 2.09906 0.00000 0.00000 0.00000 0.00000 2.09906 A66 2.09362 -0.00000 -0.00000 -0.00000 -0.00000 2.09362 A67 2.09357 -0.00000 -0.00000 0.00000 0.00000 2.09357 A68 2.09401 0.00000 0.00000 0.00000 0.00000 2.09401 A69 2.09561 -0.00000 -0.00000 -0.00000 -0.00000 2.09561 A70 2.09054 -0.00000 0.00000 0.00000 0.00000 2.09054 A71 2.09321 -0.00000 -0.00000 0.00000 0.00000 2.09321 A72 2.09943 0.00000 -0.00000 -0.00000 -0.00000 2.09943 A73 2.10875 0.00000 -0.00000 -0.00000 -0.00000 2.10875 A74 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A75 2.09840 -0.00000 0.00000 -0.00000 -0.00000 2.09840 A76 3.14140 -0.00000 -0.00000 0.00000 0.00000 3.14140 A77 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0.00000 0.00000 0.00101 D91 0.00039 -0.00000 -0.00000 0.00000 0.00000 0.00039 D92 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14059 D93 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D94 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D95 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 D96 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D97 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D98 3.14154 0.00000 0.00000 0.00000 0.00000 3.14155 D99 3.14059 -0.00000 -0.00000 -0.00000 -0.00000 3.14059 D100 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D103 3.14134 -0.00000 -0.00000 -0.00000 -0.00000 3.14134 D104 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D105 0.00020 -0.00000 -0.00000 -0.00000 -0.00000 0.00020 D106 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D107 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D108 -0.00037 -0.00000 -0.00000 -0.00000 -0.00000 -0.00037 D109 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D112 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 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 0.000034 0.000004 NO Predicted change in Energy=-2.858916D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.719745 5.281710 7.311777 2 9 0 -1.128772 7.884170 3.769915 3 9 0 3.828353 9.717000 3.940584 4 8 0 3.138021 5.679897 4.877278 5 1 0 3.379433 5.430001 3.959352 6 7 0 5.331465 7.395631 0.972587 7 7 0 4.505932 5.995400 2.525123 8 7 0 5.001350 7.111093 3.113205 9 7 0 2.013773 7.548700 8.470634 10 7 0 -0.436315 9.368635 15.443582 11 6 0 4.724180 6.216549 1.243108 12 6 0 5.483685 7.931689 2.170247 13 6 0 4.931720 7.264502 4.557009 14 6 0 3.526721 6.991188 5.057119 15 6 0 2.378579 8.046075 4.916250 16 6 0 1.041238 7.522782 4.559569 17 6 0 0.086285 8.351865 4.104498 18 6 0 0.279113 9.783054 4.201010 19 6 0 1.554893 10.216802 4.184850 20 6 0 2.587694 9.397975 4.378456 21 6 0 3.032899 7.619439 6.288955 22 6 0 2.283401 6.931346 7.359951 23 6 0 1.079190 5.486014 8.889671 24 6 0 1.328082 6.745127 9.354869 25 6 0 0.941326 7.293277 10.668019 26 6 0 0.251694 6.520046 11.608611 27 6 0 -0.104786 7.048497 12.836306 28 6 0 0.226610 8.371404 13.145619 29 6 0 0.915470 9.153912 12.215123 30 6 0 1.266873 8.614874 10.989463 31 6 0 -0.140293 8.923355 14.417055 32 1 0 4.435332 5.502896 0.484891 33 1 0 5.925212 8.890719 2.397079 34 1 0 0.835674 6.468175 4.681422 35 1 0 -0.580297 10.402380 4.451508 36 1 0 3.638374 8.424937 6.690564 37 1 0 0.566353 4.672225 9.379679 38 1 0 -0.012445 5.492809 11.386288 39 1 0 -0.638822 6.441503 13.557999 40 1 0 1.172118 10.179219 12.455190 41 1 0 1.800342 9.214608 10.263096 42 1 0 5.272304 8.263592 4.809166 43 1 0 5.593298 6.530924 5.024324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.237521 0.000000 3 F 5.956758 5.287862 0.000000 4 O 2.845496 4.928549 4.201447 0.000000 5 H 3.743703 5.136414 4.310480 0.981486 0.000000 6 N 7.595954 7.056797 4.056736 4.795993 4.073683 7 N 5.584285 6.071808 4.038928 2.739225 1.909368 8 N 5.634144 6.213478 2.975101 2.938072 2.484482 9 N 2.562937 5.664353 5.339998 4.203400 5.167744 10 N 9.352957 11.788029 12.273049 11.748594 12.726363 11 C 6.835883 6.589596 4.509107 4.001386 3.131291 12 C 6.901085 6.803366 3.010241 4.230925 3.726556 13 C 4.673007 6.142725 2.759011 2.414726 2.476324 14 C 3.357226 4.912019 2.961027 1.379462 1.914182 15 C 3.716763 3.693482 2.417800 2.485371 2.959934 16 C 3.613506 2.337327 3.600797 2.809567 3.194863 17 C 4.730822 1.344266 3.986669 4.129127 4.404904 18 C 5.658126 2.402862 3.559394 5.046443 5.349716 19 C 5.844653 3.579860 2.340531 4.854818 5.127695 20 C 5.128483 4.058824 1.353788 3.791542 4.067840 21 C 2.869758 4.871874 3.247670 2.401189 3.215708 22 C 1.743940 5.043725 4.673202 2.908637 3.875487 23 C 1.715167 6.069443 7.067715 4.513942 5.440799 24 C 2.543464 6.206872 6.663172 4.945646 5.920236 25 C 3.989573 7.226222 7.711533 6.400090 7.377152 26 C 4.706530 8.075374 9.044979 7.372081 8.335593 27 C 6.080367 9.162223 10.085849 8.702586 9.672622 28 C 6.768262 9.485687 9.975763 9.169841 10.147888 29 C 6.299493 8.781384 8.790333 8.417392 9.385967 30 C 4.984019 7.641657 7.580406 7.033783 8.001799 31 C 8.197944 10.743304 11.231049 10.595976 11.573917 32 H 7.350491 6.886299 5.483512 4.583384 3.632096 33 H 7.407102 7.256481 2.731660 4.922317 4.571461 34 H 3.017954 2.587457 4.478820 2.441422 2.840758 35 H 6.300206 2.665854 4.490766 6.025696 6.375440 36 H 3.734557 5.616787 3.044324 3.327703 4.061553 37 H 2.444996 6.682776 8.103959 5.282092 6.153665 38 H 4.432458 8.060640 9.382644 7.233785 8.165057 39 H 6.776669 9.905953 11.098612 9.497342 10.454833 40 H 7.123215 9.273367 8.931279 9.029587 9.980310 41 H 4.917770 7.246460 6.658783 6.579560 7.520237 42 H 5.270233 6.495982 2.225270 3.351907 3.512034 43 H 4.668768 6.970728 3.800079 2.602740 2.692099 6 7 8 9 10 6 N 0.000000 7 N 2.247781 0.000000 8 N 2.184533 1.355009 0.000000 9 N 8.200684 6.631191 6.149728 0.000000 10 N 15.702540 14.236962 13.663927 7.611643 0.000000 11 C 1.353592 1.319130 2.091482 7.833139 15.434372 12 C 1.320954 2.197988 1.339849 7.202906 14.604542 13 C 3.609026 2.433202 1.453599 4.889953 12.319118 14 C 4.483757 2.891616 2.442889 3.775171 11.368225 15 C 4.969416 3.801103 3.317241 3.607507 10.977136 16 C 5.593626 4.298368 4.236029 4.030252 11.137867 17 C 6.183459 5.251726 5.165272 4.839776 11.396568 18 C 6.453586 5.917847 5.533734 5.121628 11.272933 19 C 5.704396 5.411428 4.761503 5.069248 11.464874 20 C 4.810157 4.323424 3.557586 4.527154 11.470942 21 C 5.796315 4.355887 3.770756 2.409013 9.944965 22 C 7.092580 5.402888 5.045236 1.299015 8.870306 23 C 9.187420 7.246343 7.168805 2.302978 7.766934 24 C 9.311975 7.570088 7.251565 1.377597 6.860636 25 C 10.643552 8.983187 8.578589 2.458431 5.386187 26 C 11.819295 10.044080 9.750922 3.742987 4.826471 27 C 13.054546 11.344083 10.982497 4.878277 3.505830 28 C 13.236102 11.694140 11.181943 5.072108 2.591250 29 C 12.206031 10.805725 10.183930 4.219499 3.506619 30 C 10.878661 9.433885 8.845514 2.835328 4.827855 31 C 14.595472 13.098792 12.549813 6.472218 1.157438 32 H 2.150196 2.100023 3.132844 8.591936 16.199980 33 H 2.148721 3.227015 2.129185 7.347683 14.522696 34 H 5.901506 4.282982 4.497277 4.112612 11.218499 35 H 7.489484 7.000153 6.616525 5.570105 11.041516 36 H 6.051553 4.899612 4.047392 2.564326 9.700979 37 H 10.040042 8.015984 8.055183 3.345968 7.735149 38 H 11.858468 9.959345 9.808204 4.102839 5.627018 39 H 13.962352 12.181619 11.889222 5.843238 3.487770 40 H 12.525922 11.279401 10.552208 4.848165 3.489211 41 H 10.104013 8.806801 8.111237 2.456364 5.644802 42 H 3.933980 3.308908 2.068321 4.953326 12.120242 43 H 4.151246 2.777616 2.083116 5.072073 12.368096 11 12 13 14 15 11 C 0.000000 12 C 2.092400 0.000000 13 C 3.481841 2.538983 0.000000 14 C 4.071935 3.612240 1.516190 0.000000 15 C 4.726626 4.146722 2.694150 1.565523 0.000000 16 C 5.125351 5.060771 3.899047 2.589937 1.479708 17 C 5.852965 5.748895 4.986518 3.820409 2.450930 18 C 6.420885 5.885501 5.302508 4.367424 2.817165 19 C 5.890692 4.971496 4.500837 3.879889 2.434226 20 C 4.951410 3.925933 3.174594 2.671138 1.469893 21 C 5.503554 4.802876 2.594444 1.468326 1.579390 22 C 6.624509 6.178636 3.870540 2.617722 2.687630 23 C 8.502327 8.398307 6.064402 4.790033 4.902080 24 C 8.809855 8.384257 6.022908 4.833758 4.743137 25 C 10.212653 9.656745 7.298529 6.185283 5.976223 26 C 11.293312 10.883436 8.495996 7.339607 7.186104 27 C 12.586235 12.073767 9.693287 8.585272 8.359997 28 C 12.905088 12.177396 9.855329 8.844182 8.512304 29 C 11.979962 11.102340 8.851376 7.920419 7.526057 30 C 10.615855 9.799328 7.525362 6.552555 6.200269 31 C 14.301846 13.512840 11.211495 10.236634 9.868112 32 H 1.080568 3.136639 4.464505 4.893450 5.507716 33 H 3.150447 1.079879 2.880435 4.054231 4.431507 34 H 5.196711 5.481960 4.174591 2.767025 2.219339 35 H 7.480140 6.933999 6.343480 5.373136 3.810919 36 H 5.977519 4.907314 2.751619 2.176291 2.208803 37 H 9.266944 9.315588 7.002463 5.729389 5.881261 38 H 11.218000 11.004135 8.615261 7.404675 7.355103 39 H 13.433873 13.014862 10.617254 9.482556 9.292964 40 H 12.410910 11.376338 9.220166 8.392804 7.927261 41 H 9.944716 8.983714 6.794695 5.918292 5.503507 42 H 4.148204 2.668097 1.085247 2.174293 2.903864 43 H 3.892530 3.181181 1.092797 2.117465 3.555529 16 17 18 19 20 16 C 0.000000 17 C 1.344025 0.000000 18 C 2.412100 1.447342 0.000000 19 C 2.768031 2.375132 1.347595 0.000000 20 C 2.437350 2.725150 2.347194 1.332156 0.000000 21 C 2.639476 3.740432 4.077264 3.654867 2.647906 22 C 3.120082 4.176502 4.704075 4.626685 3.881516 23 C 4.785357 5.665407 6.410009 6.688944 6.158740 24 C 4.866408 5.629393 6.073845 6.231618 5.778314 25 C 6.113577 6.703097 6.961301 7.138273 6.833658 26 C 7.163648 7.726230 8.094475 8.395032 8.124931 27 C 8.369152 8.830614 9.066064 9.361644 9.181760 28 C 8.666258 9.042231 9.055470 9.244739 9.137379 29 C 7.828404 8.192256 8.063918 8.125508 8.016810 30 C 6.525881 6.990401 6.958693 6.996562 6.786990 31 C 10.026348 10.330865 10.260729 10.452018 10.413484 32 H 5.674753 6.335013 7.028759 6.648875 5.809067 33 H 5.513694 6.107267 5.994069 4.904519 3.914357 34 H 1.081342 2.107774 3.395435 3.849163 3.427111 35 H 3.306529 2.183886 1.088531 2.159764 3.324204 36 H 3.478525 4.394361 4.396247 3.718907 2.719664 37 H 5.620023 6.449632 7.281600 7.661971 7.171525 38 H 7.199662 7.823580 8.373734 8.754048 8.433312 39 H 9.217565 9.671812 9.978066 10.340270 10.169323 40 H 8.331544 8.616978 8.311792 8.279279 8.236979 41 H 5.997395 6.450632 6.275839 6.165202 5.939911 42 H 4.302676 5.234419 5.254576 4.245462 2.946094 43 H 4.681990 5.872742 6.284486 5.531648 4.203663 21 22 23 24 25 21 C 0.000000 22 C 1.477245 0.000000 23 C 3.890013 2.424695 0.000000 24 C 3.615335 2.219686 1.365181 0.000000 25 C 4.863873 3.588240 2.539238 1.474589 0.000000 26 C 6.102663 4.727378 3.024336 2.507713 1.399354 27 C 7.282777 5.975585 4.406709 3.776976 2.419863 28 C 7.446781 6.306988 5.212049 4.269403 2.794938 29 C 6.477467 5.512143 4.953677 3.762120 2.419951 30 C 5.119034 4.128069 3.772813 2.484270 1.398544 31 C 8.822434 7.723024 6.622268 5.703204 4.228750 32 H 6.335119 7.344232 9.050100 9.480224 10.913737 33 H 5.012817 6.460034 8.788043 8.610924 9.787716 34 H 2.955904 3.079766 4.328198 4.707470 6.044112 35 H 4.916926 5.357974 6.828019 6.407836 7.115256 36 H 1.084766 2.124817 4.474680 3.906115 4.937092 37 H 4.931784 3.482985 1.079520 2.208567 2.944544 38 H 6.307097 4.853007 2.724850 2.737147 2.160387 39 H 8.228491 6.869870 5.065354 4.650505 3.402113 40 H 6.930904 6.143703 5.894721 4.629180 3.402339 41 H 4.456182 3.724900 4.038411 2.673246 2.143218 42 H 2.760370 4.149087 6.476701 6.206934 7.350172 43 H 3.056109 4.070739 6.034063 6.082070 7.353457 26 27 28 29 30 26 C 0.000000 27 C 1.383320 0.000000 28 C 2.406356 1.398421 0.000000 29 C 2.783111 2.420654 1.397380 0.000000 30 C 2.408784 2.783130 2.406332 1.384301 0.000000 31 C 3.717110 2.452574 1.433812 2.452814 3.718019 32 H 11.927891 13.249869 13.646821 12.779581 11.404805 33 H 11.075253 12.195578 12.176817 11.025460 9.777795 34 H 6.951954 8.229421 8.696888 7.998512 6.677247 35 H 8.184672 9.043201 8.964571 8.004356 7.025104 36 H 6.267807 7.326390 7.301420 6.202126 4.913311 37 H 2.912317 4.247984 5.289769 5.314805 4.315856 38 H 1.083703 2.128672 3.382115 3.866739 3.397266 39 H 2.144598 1.083733 2.154889 3.402397 3.866858 40 H 3.866966 3.402522 2.153804 1.083861 2.145812 41 H 3.386648 3.865612 3.390658 2.144083 1.082533 42 H 8.630117 9.737788 9.745106 8.638453 7.373123 43 H 8.478543 9.683136 9.906773 8.970493 7.657917 31 32 33 34 35 31 C 0.000000 32 H 15.057924 0.000000 33 H 13.463701 4.165759 0.000000 34 H 10.087763 5.612502 6.081969 0.000000 35 H 10.084307 8.055776 6.987664 4.187577 0.000000 36 H 8.615417 6.905349 4.886777 3.964933 5.169220 37 H 6.629224 9.735311 9.760624 5.037022 7.644368 38 H 4.579360 11.773839 11.296346 6.828314 8.515722 39 H 2.673219 14.054685 13.177683 8.998247 9.930768 40 H 2.673674 13.259134 11.199006 8.620702 8.196322 41 H 4.594155 10.785791 8.887839 6.295122 6.391620 42 H 11.047308 5.198204 2.576382 4.787852 6.241416 43 H 11.261492 4.796267 3.547001 4.770378 7.309553 36 37 38 39 40 36 H 0.000000 37 H 5.545404 0.000000 38 H 6.631416 2.243846 0.000000 39 H 8.330071 4.694800 2.451264 0.000000 40 H 6.510825 6.336617 4.950574 4.297233 0.000000 41 H 4.094500 4.789196 4.289469 4.949345 2.475968 42 H 2.497081 7.478869 8.880559 10.714639 8.884978 43 H 3.191453 6.906089 8.542636 10.567447 9.384811 41 42 43 41 H 0.000000 42 H 6.534853 0.000000 43 H 7.002386 1.775237 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3198142 0.0637398 0.0616083 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.1201631684 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-980.chk" B after Tr= -0.000060 0.000040 -0.000028 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1935 33. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 3.41D-15 for 1153 224. Error on total polarization charges = 0.00951 SCF Done: E(RCAM-B3LYP) = -1754.11767142 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 -0.000001087 0.000000090 -0.000000460 2 9 0.000000592 0.000001944 -0.000000439 3 9 0.000001315 -0.000000179 0.000000620 4 8 -0.000000447 -0.000000123 -0.000000244 5 1 -0.000000510 0.000000062 -0.000000105 6 7 0.000000871 -0.000000300 0.000000327 7 7 -0.000000074 -0.000000149 0.000000064 8 7 0.000000216 -0.000000568 0.000000199 9 7 -0.000000301 -0.000000214 -0.000000037 10 7 -0.000000499 -0.000000438 -0.000000271 11 6 0.000000254 -0.000000152 0.000000237 12 6 0.000001000 -0.000000723 0.000000733 13 6 0.000000252 -0.000000803 0.000000455 14 6 -0.000000109 -0.000000277 0.000000039 15 6 0.000000696 0.000000208 0.000000126 16 6 0.000000246 0.000000955 -0.000000221 17 6 0.000000815 0.000001378 -0.000000182 18 6 0.000001442 0.000001360 0.000000127 19 6 0.000001437 0.000000617 0.000000393 20 6 0.000001198 0.000000353 0.000000286 21 6 0.000000041 -0.000000246 0.000000166 22 6 -0.000000221 -0.000000141 -0.000000058 23 6 -0.000001104 0.000000145 -0.000000516 24 6 -0.000000765 -0.000000068 -0.000000275 25 6 -0.000000678 -0.000000103 -0.000000228 26 6 -0.000001121 0.000000009 -0.000000509 27 6 -0.000001151 -0.000000001 -0.000000404 28 6 -0.000000626 -0.000000288 -0.000000165 29 6 -0.000000120 -0.000000369 0.000000136 30 6 -0.000000213 -0.000000409 0.000000000 31 6 -0.000000613 -0.000000244 0.000000062 32 1 0.000000056 0.000000163 -0.000000041 33 1 0.000001227 -0.000000823 0.000000793 34 1 -0.000000147 0.000000928 -0.000000399 35 1 0.000001611 0.000001613 0.000000093 36 1 0.000000386 -0.000000597 0.000000381 37 1 -0.000001672 0.000000254 -0.000000771 38 1 -0.000001613 0.000000149 -0.000000712 39 1 -0.000001529 0.000000058 -0.000000641 40 1 0.000000269 -0.000000549 0.000000299 41 1 0.000000209 -0.000000422 0.000000226 42 1 0.000000589 -0.000000962 0.000000583 43 1 -0.000000123 -0.000001139 0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001944 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 0.000000200 RMS 0.000000046 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 40 DE= 8.19D-12 DEPred=-2.86D-11 R=-2.86D-01 Trust test=-2.86D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00082 0.00213 0.00262 0.00411 0.01045 Eigenvalues --- 0.01268 0.01478 0.01526 0.01605 0.01815 Eigenvalues --- 0.01859 0.01912 0.01965 0.02060 0.02104 Eigenvalues --- 0.02121 0.02170 0.02178 0.02207 0.02212 Eigenvalues --- 0.02215 0.02235 0.02241 0.02269 0.02399 Eigenvalues --- 0.02444 0.02522 0.02559 0.02606 0.02633 Eigenvalues --- 0.02872 0.03637 0.04130 0.05303 0.05628 Eigenvalues --- 0.05699 0.05841 0.06493 0.06595 0.07519 Eigenvalues --- 0.08427 0.08603 0.09219 0.10360 0.12483 Eigenvalues --- 0.13054 0.14942 0.15725 0.15870 0.15980 Eigenvalues --- 0.16000 0.16002 0.16006 0.16020 0.16174 Eigenvalues --- 0.16580 0.17784 0.19567 0.20313 0.21151 Eigenvalues --- 0.22025 0.22355 0.22872 0.22935 0.23968 Eigenvalues --- 0.24037 0.24265 0.24326 0.24513 0.24993 Eigenvalues --- 0.25146 0.25830 0.26005 0.26979 0.28294 Eigenvalues --- 0.29167 0.30043 0.30720 0.32036 0.32578 Eigenvalues --- 0.33233 0.33906 0.34397 0.35003 0.35126 Eigenvalues --- 0.35290 0.35336 0.35402 0.35423 0.35474 Eigenvalues --- 0.35526 0.35634 0.35752 0.35853 0.35964 Eigenvalues --- 0.36009 0.36372 0.36903 0.40546 0.42253 Eigenvalues --- 0.42763 0.44294 0.44307 0.46062 0.46458 Eigenvalues --- 0.46872 0.47896 0.48343 0.49449 0.50019 Eigenvalues --- 0.50888 0.51398 0.52397 0.52578 0.53480 Eigenvalues --- 0.55417 0.56457 0.57026 0.58831 0.60703 Eigenvalues --- 0.65085 0.67338 1.33626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-4.59786319D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52540 0.47460 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002196 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29557 0.00000 0.00000 -0.00000 0.00000 3.29557 R2 3.24120 -0.00000 -0.00000 0.00000 -0.00000 3.24120 R3 2.54029 0.00000 0.00000 0.00000 0.00000 2.54029 R4 2.55829 -0.00000 -0.00000 -0.00000 -0.00000 2.55829 R5 1.85474 -0.00000 -0.00000 -0.00000 -0.00000 1.85474 R6 2.60681 -0.00000 0.00000 0.00000 0.00000 2.60681 R7 2.55792 0.00000 0.00000 0.00000 0.00000 2.55792 R8 2.49624 0.00000 0.00000 0.00000 0.00000 2.49624 R9 2.56060 -0.00000 -0.00000 -0.00000 -0.00000 2.56060 R10 2.49279 -0.00000 -0.00000 0.00000 -0.00000 2.49279 R11 2.53195 -0.00000 -0.00000 -0.00000 -0.00000 2.53195 R12 2.74690 0.00000 0.00000 0.00000 0.00000 2.74690 R13 2.45478 0.00000 -0.00000 0.00000 0.00000 2.45478 R14 2.60328 -0.00000 0.00000 -0.00000 -0.00000 2.60328 R15 2.18724 -0.00000 -0.00000 -0.00000 -0.00000 2.18724 R16 2.04198 0.00000 -0.00000 0.00000 0.00000 2.04198 R17 2.04068 -0.00000 0.00000 -0.00000 0.00000 2.04068 R18 2.86518 -0.00000 -0.00000 -0.00000 -0.00000 2.86518 R19 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R20 2.06509 0.00000 0.00000 -0.00000 0.00000 2.06509 R21 2.95841 -0.00000 -0.00000 -0.00000 -0.00000 2.95841 R22 2.77473 0.00000 0.00000 0.00000 0.00000 2.77473 R23 2.79624 0.00000 0.00000 0.00000 0.00000 2.79624 R24 2.77769 0.00000 0.00000 0.00000 0.00000 2.77770 R25 2.98462 -0.00000 -0.00000 0.00000 0.00000 2.98462 R26 2.53984 -0.00000 -0.00000 -0.00000 -0.00000 2.53984 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73508 -0.00000 0.00000 0.00000 0.00000 2.73508 R29 2.54659 -0.00000 -0.00000 -0.00000 -0.00000 2.54658 R30 2.05703 -0.00000 -0.00000 -0.00000 -0.00000 2.05703 R31 2.51741 -0.00000 -0.00000 -0.00000 -0.00000 2.51741 R32 2.79159 -0.00000 0.00000 -0.00000 -0.00000 2.79159 R33 2.04991 0.00000 0.00000 -0.00000 -0.00000 2.04991 R34 2.57982 -0.00000 -0.00000 -0.00000 -0.00000 2.57982 R35 2.04000 0.00000 0.00000 0.00000 0.00000 2.04000 R36 2.78657 -0.00000 -0.00000 -0.00000 -0.00000 2.78657 R37 2.64440 -0.00000 -0.00000 -0.00000 -0.00000 2.64440 R38 2.64287 -0.00000 -0.00000 -0.00000 -0.00000 2.64287 R39 2.61410 0.00000 0.00000 0.00000 0.00000 2.61410 R40 2.04790 0.00000 0.00000 0.00000 0.00000 2.04790 R41 2.64263 -0.00000 -0.00000 0.00000 -0.00000 2.64263 R42 2.04796 -0.00000 -0.00000 0.00000 0.00000 2.04796 R43 2.64066 -0.00000 -0.00000 0.00000 0.00000 2.64066 R44 2.70951 0.00000 -0.00000 0.00000 0.00000 2.70951 R45 2.61595 0.00000 0.00000 0.00000 0.00000 2.61595 R46 2.04820 -0.00000 -0.00000 0.00000 -0.00000 2.04820 R47 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 A1 1.55341 -0.00000 -0.00000 0.00000 -0.00000 1.55341 A2 1.86988 -0.00000 -0.00000 0.00000 -0.00000 1.86988 A3 1.79671 -0.00000 -0.00000 -0.00000 -0.00000 1.79671 A4 1.79596 -0.00000 0.00000 -0.00000 0.00000 1.79596 A5 1.90759 0.00000 -0.00000 0.00000 0.00000 1.90759 A6 2.09493 0.00000 0.00000 0.00000 0.00000 2.09493 A7 2.28055 -0.00000 -0.00000 -0.00000 -0.00000 2.28055 A8 1.95509 0.00000 0.00000 0.00000 0.00000 1.95509 A9 1.99818 0.00000 -0.00000 0.00000 0.00000 1.99818 A10 2.15915 -0.00000 -0.00000 -0.00000 -0.00000 2.15915 A11 2.12586 0.00000 0.00000 0.00000 0.00000 2.12586 A12 1.92630 0.00000 0.00000 0.00000 0.00000 1.92630 A13 2.21175 -0.00000 -0.00000 -0.00000 -0.00000 2.21175 A14 2.14513 -0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93156 -0.00000 0.00000 -0.00000 0.00000 1.93156 A16 1.88905 -0.00000 -0.00000 -0.00000 -0.00000 1.88905 A17 1.90171 0.00000 0.00000 -0.00000 0.00000 1.90171 A18 1.96073 0.00000 -0.00000 -0.00000 -0.00000 1.96073 A19 1.87438 -0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.90566 -0.00000 0.00000 -0.00000 0.00000 1.90566 A21 1.97085 -0.00000 0.00000 -0.00000 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2.12049 A59 2.08852 0.00000 0.00000 -0.00000 -0.00000 2.08852 A60 2.07417 -0.00000 -0.00000 0.00000 -0.00000 2.07417 A61 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A62 2.10133 -0.00000 0.00000 0.00000 0.00000 2.10133 A63 2.07302 -0.00000 -0.00000 -0.00000 -0.00000 2.07302 A64 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A65 2.09906 -0.00000 -0.00000 0.00000 0.00000 2.09906 A66 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A67 2.09357 -0.00000 -0.00000 -0.00000 -0.00000 2.09357 A68 2.09401 0.00000 -0.00000 0.00000 0.00000 2.09401 A69 2.09561 -0.00000 0.00000 -0.00000 -0.00000 2.09561 A70 2.09054 -0.00000 -0.00000 -0.00000 -0.00000 2.09054 A71 2.09321 0.00000 -0.00000 -0.00000 -0.00000 2.09321 A72 2.09943 0.00000 0.00000 0.00000 0.00000 2.09943 A73 2.10875 0.00000 0.00000 0.00000 0.00000 2.10875 A74 2.07604 -0.00000 -0.00000 -0.00000 -0.00000 2.07604 A75 2.09840 -0.00000 0.00000 0.00000 0.00000 2.09840 A76 3.14140 0.00000 -0.00000 0.00000 0.00000 3.14140 A77 3.14190 -0.00000 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D37 2.85383 0.00000 -0.00000 -0.00000 -0.00000 2.85383 D38 1.54548 0.00000 0.00000 -0.00000 -0.00000 1.54548 D39 -0.03978 0.00000 0.00000 -0.00000 0.00000 -0.03978 D40 -2.56417 0.00000 0.00000 -0.00000 -0.00000 -2.56418 D41 2.45155 -0.00000 0.00000 -0.00000 0.00000 2.45155 D42 -0.07284 0.00000 0.00000 -0.00000 0.00000 -0.07284 D43 0.09949 -0.00000 -0.00000 0.00000 -0.00000 0.09949 D44 2.67135 0.00000 -0.00000 0.00000 -0.00000 2.67134 D45 -2.35967 0.00000 -0.00000 0.00000 -0.00000 -2.35967 D46 0.21218 0.00000 -0.00000 0.00000 -0.00000 0.21218 D47 -2.85956 -0.00000 -0.00000 -0.00000 -0.00001 -2.85956 D48 0.29634 -0.00000 -0.00000 -0.00000 -0.00001 0.29633 D49 -0.26482 -0.00000 -0.00000 -0.00000 -0.00000 -0.26482 D50 2.89108 0.00000 -0.00000 -0.00000 -0.00000 2.89107 D51 2.31202 -0.00000 -0.00000 -0.00000 -0.00001 2.31201 D52 -0.81527 -0.00000 -0.00000 -0.00000 -0.00001 -0.81528 D53 0.04438 -0.00000 0.00001 0.00000 0.00001 0.04439 D54 3.04964 -0.00000 0.00000 0.00000 0.00001 3.04965 D55 -2.50708 0.00000 0.00000 0.00000 0.00001 -2.50707 D56 0.49818 0.00000 0.00000 0.00000 0.00000 0.49819 D57 1.20735 0.00000 0.00001 0.00000 0.00001 1.20736 D58 -2.07057 0.00000 0.00001 0.00000 0.00001 -2.07057 D59 -0.21056 0.00000 0.00000 0.00000 0.00000 -0.21056 D60 -2.56404 0.00000 0.00000 0.00000 0.00000 -2.56404 D61 2.31460 -0.00000 -0.00000 -0.00000 -0.00000 2.31460 D62 -0.03889 -0.00000 -0.00000 -0.00000 -0.00000 -0.03889 D63 3.13410 0.00000 0.00000 -0.00000 0.00000 3.13411 D64 -0.20307 -0.00000 0.00000 0.00000 0.00000 -0.20307 D65 -0.02193 -0.00000 -0.00000 0.00000 0.00000 -0.02193 D66 2.92408 -0.00000 -0.00000 0.00000 0.00000 2.92408 D67 -2.84461 -0.00000 0.00000 0.00000 0.00000 -2.84461 D68 0.47832 -0.00000 0.00000 0.00000 0.00000 0.47833 D69 0.48858 0.00000 0.00000 0.00000 0.00000 0.48858 D70 -2.47167 0.00000 0.00000 0.00000 0.00000 -2.47167 D71 -0.26095 -0.00000 -0.00000 -0.00000 -0.00000 -0.26095 D72 2.68649 -0.00000 -0.00000 -0.00000 -0.00000 2.68648 D73 2.75806 0.00000 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0.00000 -0.00000 -0.00000 -0.00000 0.00039 D92 -3.14059 -0.00000 -0.00000 -0.00000 -0.00000 -3.14060 D93 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 D94 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 D95 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 D96 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 D97 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D98 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14154 D99 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D100 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D101 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14116 -0.00000 -0.00000 0.00000 -0.00000 -3.14116 D103 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D104 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D105 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D106 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 D107 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14146 D108 -0.00037 0.00000 0.00000 -0.00000 0.00000 -0.00037 D109 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D110 3.14128 -0.00000 -0.00000 0.00000 -0.00000 3.14128 D111 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D112 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.222399D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.719755 5.281709 7.311780 2 9 0 -1.128779 7.884149 3.769929 3 9 0 3.828337 9.717000 3.940568 4 8 0 3.138031 5.679896 4.877280 5 1 0 3.379439 5.430002 3.959353 6 7 0 5.331473 7.395633 0.972585 7 7 0 4.505929 5.995409 2.525121 8 7 0 5.001350 7.111101 3.113203 9 7 0 2.013776 7.548701 8.470634 10 7 0 -0.436317 9.368638 15.443580 11 6 0 4.724182 6.216554 1.243106 12 6 0 5.483692 7.931692 2.170244 13 6 0 4.931721 7.264512 4.557006 14 6 0 3.526724 6.991191 5.057118 15 6 0 2.378576 8.046070 4.916249 16 6 0 1.041237 7.522771 4.559571 17 6 0 0.086278 8.351850 4.104507 18 6 0 0.279099 9.783040 4.201021 19 6 0 1.554876 10.216792 4.184854 20 6 0 2.587683 9.397971 4.378452 21 6 0 3.032900 7.619441 6.288955 22 6 0 2.283406 6.931346 7.359952 23 6 0 1.079199 5.486014 8.889673 24 6 0 1.328086 6.745128 9.354869 25 6 0 0.941327 7.293279 10.668018 26 6 0 0.251660 6.520060 11.608595 27 6 0 -0.104820 7.048512 12.836289 28 6 0 0.226610 8.371406 13.145617 29 6 0 0.915504 9.153903 12.215136 30 6 0 1.266908 8.614864 10.989477 31 6 0 -0.140294 8.923358 14.417053 32 1 0 4.435333 5.502902 0.484889 33 1 0 5.925222 8.890721 2.397076 34 1 0 0.835679 6.468163 4.681424 35 1 0 -0.580312 10.402361 4.451526 36 1 0 3.638371 8.424943 6.690561 37 1 0 0.566366 4.672222 9.379683 38 1 0 -0.012508 5.492834 11.386258 39 1 0 -0.638884 6.441527 13.557970 40 1 0 1.172178 10.179200 12.455215 41 1 0 1.800403 9.214588 10.263122 42 1 0 5.272298 8.263604 4.809161 43 1 0 5.593304 6.530939 5.024322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.237514 0.000000 3 F 5.956760 5.287860 0.000000 4 O 2.845496 4.928552 4.201447 0.000000 5 H 3.743702 5.136414 4.310477 0.981486 0.000000 6 N 7.595958 7.056815 4.056734 4.795997 4.073687 7 N 5.584285 6.071805 4.038918 2.739224 1.909368 8 N 5.634145 6.213483 2.975098 2.938073 2.484483 9 N 2.562937 5.664345 5.340004 4.203400 5.167743 10 N 9.352957 11.788017 12.273056 11.748594 12.726363 11 C 6.835885 6.589603 4.509098 4.001388 3.131294 12 C 6.901089 6.803383 3.010245 4.230928 3.726559 13 C 4.673009 6.142727 2.759013 2.414726 2.476326 14 C 3.357226 4.912020 2.961028 1.379463 1.914181 15 C 3.716761 3.693482 2.417801 2.485371 2.959930 16 C 3.613502 2.337327 3.600796 2.809568 3.194861 17 C 4.730815 1.344266 3.986667 4.129129 4.404904 18 C 5.658118 2.402863 3.559394 5.046445 5.349715 19 C 5.844647 3.579859 2.340531 4.854817 5.127693 20 C 5.128482 4.058824 1.353788 3.791542 4.067837 21 C 2.869758 4.871872 3.247675 2.401189 3.215707 22 C 1.743940 5.043720 4.673207 2.908637 3.875487 23 C 1.715167 6.069431 7.067718 4.513942 5.440799 24 C 2.543464 6.206860 6.663177 4.945647 5.920236 25 C 3.989573 7.226209 7.711539 6.400090 7.377152 26 C 4.706530 8.075335 9.044980 7.372083 8.335593 27 C 6.080368 9.162187 10.085852 8.702587 9.672623 28 C 6.768262 9.485674 9.975770 9.169841 10.147888 29 C 6.299493 8.781395 8.790344 8.417391 9.385966 30 C 4.984019 7.641671 7.580418 7.033782 8.001798 31 C 8.197944 10.743291 11.231056 10.595977 11.573916 32 H 7.350492 6.886303 5.483501 4.583386 3.632097 33 H 7.407107 7.256504 2.731672 4.922321 4.571466 34 H 3.017953 2.587457 4.478818 2.441423 2.840753 35 H 6.300194 2.665855 4.490766 6.025696 6.375439 36 H 3.734558 5.616785 3.044332 3.327703 4.061553 37 H 2.444996 6.682764 8.103963 5.282092 6.153664 38 H 4.432458 8.060578 9.382642 7.233788 8.165058 39 H 6.776669 9.905902 11.098612 9.497344 10.454833 40 H 7.123215 9.273395 8.931294 9.029585 9.980308 41 H 4.917770 7.246497 6.658800 6.579558 7.520235 42 H 5.270234 6.495982 2.225273 3.351907 3.512035 43 H 4.668771 6.970730 3.800081 2.602741 2.692103 6 7 8 9 10 6 N 0.000000 7 N 2.247781 0.000000 8 N 2.184533 1.355009 0.000000 9 N 8.200688 6.631189 6.149728 0.000000 10 N 15.702543 14.236960 13.663927 7.611643 0.000000 11 C 1.353592 1.319130 2.091482 7.833140 15.434372 12 C 1.320954 2.197988 1.339849 7.202910 14.604546 13 C 3.609026 2.433203 1.453599 4.889953 12.319118 14 C 4.483760 2.891614 2.442889 3.775172 11.368225 15 C 4.969422 3.801096 3.317240 3.607507 10.977136 16 C 5.593636 4.298362 4.236030 4.030250 11.137865 17 C 6.183475 5.251722 5.165276 4.839769 11.396558 18 C 6.453603 5.917844 5.533738 5.121618 11.272918 19 C 5.704410 5.411422 4.761505 5.069241 11.464865 20 C 4.810163 4.323416 3.557586 4.527154 11.470941 21 C 5.796319 4.355885 3.770756 2.409013 9.944965 22 C 7.092584 5.402886 5.045237 1.299015 8.870305 23 C 9.187425 7.246343 7.168807 2.302978 7.766934 24 C 9.311979 7.570087 7.251566 1.377597 6.860636 25 C 10.643556 8.983185 8.578590 2.458431 5.386187 26 C 11.819299 10.044080 9.750926 3.742987 4.826471 27 C 13.054550 11.344083 10.982500 4.878277 3.505830 28 C 13.236105 11.694138 11.181943 5.072108 2.591250 29 C 12.206034 10.805722 10.183927 4.219499 3.506619 30 C 10.878665 9.433881 8.845511 2.835328 4.827855 31 C 14.595476 13.098790 12.549813 6.472218 1.157437 32 H 2.150196 2.100023 3.132844 8.591935 16.199979 33 H 2.148721 3.227014 2.129184 7.347689 14.522701 34 H 5.901513 4.282974 4.497277 4.112614 11.218500 35 H 7.489503 7.000151 6.616529 5.570090 11.041493 36 H 6.051556 4.899610 4.047392 2.564326 9.700979 37 H 10.040046 8.015984 8.055184 3.345968 7.735150 38 H 11.858473 9.959348 9.808211 4.102839 5.627018 39 H 13.962357 12.181620 11.889227 5.843238 3.487770 40 H 12.525925 11.279396 10.552203 4.848165 3.489211 41 H 10.104016 8.806795 8.111231 2.456363 5.644802 42 H 3.933979 3.308907 2.068321 4.953326 12.120242 43 H 4.151244 2.777622 2.083117 5.072073 12.368096 11 12 13 14 15 11 C 0.000000 12 C 2.092400 0.000000 13 C 3.481842 2.538983 0.000000 14 C 4.071935 3.612244 1.516190 0.000000 15 C 4.726624 4.146729 2.694148 1.565521 0.000000 16 C 5.125352 5.060781 3.899047 2.589938 1.479709 17 C 5.852970 5.748911 4.986519 3.820410 2.450930 18 C 6.420891 5.885519 5.302509 4.367424 2.817165 19 C 5.890694 4.971511 4.500837 3.879888 2.434225 20 C 4.951407 3.925942 3.174593 2.671137 1.469893 21 C 5.503555 4.802880 2.594444 1.468326 1.579390 22 C 6.624510 6.178640 3.870540 2.617722 2.687630 23 C 8.502328 8.398311 6.064403 4.790033 4.902079 24 C 8.809856 8.384261 6.022909 4.833759 4.743136 25 C 10.212654 9.656749 7.298530 6.185284 5.976222 26 C 11.293313 10.883442 8.496003 7.339609 7.186096 27 C 12.586236 12.073773 9.693293 8.585273 8.359990 28 C 12.905089 12.177400 9.855330 8.844183 8.512303 29 C 11.979962 11.102342 8.851370 7.920418 7.526064 30 C 10.615855 9.799329 7.525356 6.552554 6.200277 31 C 14.301846 13.512844 11.211495 10.236634 9.868112 32 H 1.080568 3.136638 4.464505 4.893450 5.507713 33 H 3.150447 1.079879 2.880434 4.054236 4.431519 34 H 5.196710 5.481967 4.174591 2.767025 2.219340 35 H 7.480147 6.934017 6.343479 5.373134 3.810918 36 H 5.977519 4.907318 2.751619 2.176292 2.208803 37 H 9.266946 9.315592 7.002464 5.729390 5.881259 38 H 11.218001 11.004143 8.615273 7.404678 7.355089 39 H 13.433874 13.014869 10.617264 9.482558 9.292953 40 H 12.410910 11.376338 9.220156 8.392803 7.927273 41 H 9.944716 8.983713 6.794682 5.918290 5.503523 42 H 4.148204 2.668096 1.085247 2.174292 2.903862 43 H 3.892532 3.181177 1.092797 2.117466 3.555528 16 17 18 19 20 16 C 0.000000 17 C 1.344024 0.000000 18 C 2.412100 1.447342 0.000000 19 C 2.768029 2.375131 1.347594 0.000000 20 C 2.437350 2.725150 2.347194 1.332155 0.000000 21 C 2.639476 3.740430 4.077260 3.654863 2.647906 22 C 3.120080 4.176497 4.704068 4.626679 3.881516 23 C 4.785353 5.665397 6.409996 6.688935 6.158738 24 C 4.866405 5.629383 6.073832 6.231609 5.778312 25 C 6.113573 6.703086 6.961287 7.138263 6.833656 26 C 7.163630 7.726198 8.094439 8.395006 8.124921 27 C 8.369136 8.830585 9.066030 9.361620 9.181751 28 C 8.666255 9.042220 9.055455 9.244729 9.137378 29 C 7.828414 8.192265 8.063924 8.125514 8.016818 30 C 6.525893 6.990413 6.958702 6.996570 6.786999 31 C 10.026345 10.330855 10.260714 10.452008 10.413483 32 H 5.674751 6.335015 7.028762 6.648874 5.809062 33 H 5.513709 6.107289 5.994094 4.904542 3.914373 34 H 1.081342 2.107774 3.395435 3.849162 3.427111 35 H 3.306529 2.183887 1.088531 2.159764 3.324204 36 H 3.478525 4.394358 4.396243 3.718903 2.719665 37 H 5.620019 6.449622 7.281588 7.661962 7.171523 38 H 7.199631 7.823531 8.373682 8.754011 8.433294 39 H 9.217541 9.671771 9.978020 10.340238 10.169309 40 H 8.331564 8.617002 8.311814 8.279297 8.236994 41 H 5.997421 6.450665 6.275872 6.165228 5.939931 42 H 4.302675 5.234418 5.254575 4.245460 2.946092 43 H 4.681991 5.872743 6.284486 5.531647 4.203662 21 22 23 24 25 21 C 0.000000 22 C 1.477245 0.000000 23 C 3.890012 2.424695 0.000000 24 C 3.615335 2.219686 1.365181 0.000000 25 C 4.863872 3.588240 2.539238 1.474589 0.000000 26 C 6.102664 4.727378 3.024336 2.507713 1.399354 27 C 7.282777 5.975585 4.406709 3.776976 2.419863 28 C 7.446780 6.306988 5.212049 4.269403 2.794938 29 C 6.477466 5.512143 4.953677 3.762120 2.419951 30 C 5.119034 4.128068 3.772813 2.484270 1.398544 31 C 8.822434 7.723024 6.622268 5.703204 4.228750 32 H 6.335119 7.344232 9.050101 9.480225 10.913737 33 H 5.012823 6.460040 8.788048 8.610930 9.787722 34 H 2.955906 3.079768 4.328196 4.707469 6.044112 35 H 4.916919 5.357963 6.828001 6.407817 7.115234 36 H 1.084766 2.124817 4.474680 3.906115 4.937092 37 H 4.931784 3.482985 1.079520 2.208567 2.944544 38 H 6.307097 4.853007 2.724850 2.737147 2.160387 39 H 8.228491 6.869871 5.065354 4.650505 3.402113 40 H 6.930904 6.143703 5.894721 4.629180 3.402339 41 H 4.456181 3.724900 4.038411 2.673246 2.143218 42 H 2.760369 4.149087 6.476702 6.206935 7.350173 43 H 3.056109 4.070740 6.034066 6.082072 7.353459 26 27 28 29 30 26 C 0.000000 27 C 1.383320 0.000000 28 C 2.406356 1.398421 0.000000 29 C 2.783111 2.420654 1.397380 0.000000 30 C 2.408784 2.783130 2.406332 1.384301 0.000000 31 C 3.717110 2.452574 1.433813 2.452814 3.718019 32 H 11.927890 13.249868 13.646820 12.779582 11.404806 33 H 11.075261 12.195586 12.176822 11.025464 9.777798 34 H 6.951940 8.229409 8.696889 7.998525 6.677262 35 H 8.184624 9.043155 8.964548 8.004359 7.025110 36 H 6.267810 7.326393 7.301420 6.202123 4.913307 37 H 2.912317 4.247984 5.289769 5.314805 4.315857 38 H 1.083703 2.128672 3.382115 3.866739 3.397265 39 H 2.144598 1.083733 2.154889 3.402397 3.866858 40 H 3.866966 3.402522 2.153804 1.083861 2.145812 41 H 3.386648 3.865612 3.390658 2.144083 1.082533 42 H 8.630124 9.737795 9.745106 8.638447 7.373116 43 H 8.478557 9.683147 9.906774 8.970483 7.657906 31 32 33 34 35 31 C 0.000000 32 H 15.057924 0.000000 33 H 13.463706 4.165759 0.000000 34 H 10.087764 5.612499 6.081980 0.000000 35 H 10.084284 8.055781 6.987689 4.187577 0.000000 36 H 8.615417 6.905348 4.886783 3.964934 5.169212 37 H 6.629225 9.735312 9.760629 5.037020 7.644351 38 H 4.579360 11.773838 11.296357 6.828287 8.515655 39 H 2.673219 14.054684 13.177693 8.998229 9.930707 40 H 2.673673 13.259135 11.199007 8.620723 8.196344 41 H 4.594156 10.785792 8.887840 6.295149 6.391655 42 H 11.047308 5.198203 2.576381 4.787851 6.241413 43 H 11.261492 4.796270 3.546993 4.770379 7.309552 36 37 38 39 40 36 H 0.000000 37 H 5.545404 0.000000 38 H 6.631422 2.243845 0.000000 39 H 8.330076 4.694800 2.451264 0.000000 40 H 6.510819 6.336617 4.950574 4.297233 0.000000 41 H 4.094491 4.789196 4.289468 4.949345 2.475968 42 H 2.497081 7.478870 8.880572 10.714649 8.884967 43 H 3.191452 6.906092 8.542659 10.567465 9.384793 41 42 43 41 H 0.000000 42 H 6.534839 0.000000 43 H 7.002364 1.775237 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3198143 0.0637398 0.0616083 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.1202749924 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-980.chk" B after Tr= 0.000031 -0.000024 0.000016 Rot= 1.000000 0.000001 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1521. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3428 1146. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 25. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1153 224. Error on total polarization charges = 0.00951 SCF Done: E(RCAM-B3LYP) = -1754.11767142 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 -0.000001041 0.000000152 -0.000000468 2 9 0.000000473 0.000001950 -0.000000485 3 9 0.000001159 -0.000000234 0.000000686 4 8 -0.000000498 -0.000000111 -0.000000211 5 1 -0.000000488 0.000000005 -0.000000168 6 7 0.000000784 -0.000000363 0.000000424 7 7 -0.000000017 -0.000000237 0.000000078 8 7 0.000000313 -0.000000551 0.000000408 9 7 -0.000000214 -0.000000203 -0.000000092 10 7 -0.000000584 -0.000000309 0.000000042 11 6 0.000000275 -0.000000074 0.000000102 12 6 0.000000925 -0.000000640 0.000000568 13 6 0.000000323 -0.000000758 0.000000368 14 6 -0.000000041 -0.000000350 0.000000060 15 6 0.000000385 0.000000495 0.000000035 16 6 0.000000463 0.000000884 -0.000000112 17 6 0.000000859 0.000001164 -0.000000108 18 6 0.000001280 0.000001339 0.000000065 19 6 0.000001858 0.000000799 0.000000368 20 6 0.000001284 0.000000165 0.000000311 21 6 0.000000063 -0.000000243 0.000000186 22 6 -0.000000336 -0.000000144 -0.000000089 23 6 -0.000001191 0.000000082 -0.000000544 24 6 -0.000000755 -0.000000071 -0.000000265 25 6 -0.000000686 -0.000000126 -0.000000222 26 6 -0.000001169 -0.000000023 -0.000000412 27 6 -0.000001062 0.000000099 -0.000000367 28 6 -0.000000649 -0.000000211 -0.000000064 29 6 -0.000000260 -0.000000455 0.000000197 30 6 -0.000000207 -0.000000274 0.000000068 31 6 -0.000000443 -0.000000492 -0.000000509 32 1 0.000000072 0.000000152 -0.000000007 33 1 0.000001238 -0.000000819 0.000000808 34 1 -0.000000156 0.000001026 -0.000000402 35 1 0.000001497 0.000001673 0.000000087 36 1 0.000000393 -0.000000606 0.000000378 37 1 -0.000001654 0.000000251 -0.000000747 38 1 -0.000001542 0.000000128 -0.000000691 39 1 -0.000001453 0.000000031 -0.000000641 40 1 0.000000226 -0.000000551 0.000000253 41 1 0.000000152 -0.000000412 0.000000193 42 1 0.000000592 -0.000000991 0.000000584 43 1 -0.000000168 -0.000001146 0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001950 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 0.000000297 RMS 0.000000074 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 41 DE= 1.55D-11 DEPred=-1.22D-11 R=-1.26D+00 Trust test=-1.26D+00 RLast= 8.18D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00042 0.00222 0.00266 0.00468 0.01030 Eigenvalues --- 0.01230 0.01468 0.01538 0.01554 0.01814 Eigenvalues --- 0.01860 0.01909 0.01984 0.02055 0.02103 Eigenvalues --- 0.02121 0.02170 0.02176 0.02206 0.02211 Eigenvalues --- 0.02219 0.02234 0.02244 0.02249 0.02395 Eigenvalues --- 0.02435 0.02522 0.02562 0.02602 0.02629 Eigenvalues --- 0.02849 0.03661 0.04663 0.05310 0.05626 Eigenvalues --- 0.05704 0.05878 0.06504 0.06586 0.07511 Eigenvalues --- 0.08256 0.08659 0.09248 0.10270 0.12453 Eigenvalues --- 0.13034 0.15281 0.15733 0.15872 0.15986 Eigenvalues --- 0.16000 0.16004 0.16019 0.16050 0.16204 Eigenvalues --- 0.16557 0.17767 0.19619 0.20344 0.21173 Eigenvalues --- 0.22028 0.22414 0.22881 0.22964 0.23977 Eigenvalues --- 0.24035 0.24267 0.24351 0.24500 0.24993 Eigenvalues --- 0.25146 0.25850 0.25978 0.27054 0.28453 Eigenvalues --- 0.29208 0.30200 0.30742 0.31998 0.32572 Eigenvalues --- 0.33235 0.33905 0.34413 0.35014 0.35117 Eigenvalues --- 0.35322 0.35335 0.35406 0.35423 0.35475 Eigenvalues --- 0.35530 0.35641 0.35755 0.35850 0.35989 Eigenvalues --- 0.36041 0.36581 0.36955 0.40526 0.42256 Eigenvalues --- 0.42763 0.44049 0.44724 0.46100 0.46562 Eigenvalues --- 0.46886 0.48008 0.48385 0.49461 0.50047 Eigenvalues --- 0.50910 0.51489 0.52476 0.52626 0.53712 Eigenvalues --- 0.56068 0.56459 0.57692 0.58903 0.60764 Eigenvalues --- 0.65137 0.67546 1.41927 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.28630466D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.06547 0.93453 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003730 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29557 -0.00000 -0.00000 0.00000 0.00000 3.29557 R2 3.24120 -0.00000 0.00000 -0.00000 -0.00000 3.24120 R3 2.54029 0.00000 -0.00000 0.00000 0.00000 2.54029 R4 2.55829 -0.00000 0.00000 -0.00000 -0.00000 2.55829 R5 1.85474 -0.00000 0.00000 -0.00000 0.00000 1.85474 R6 2.60681 0.00000 -0.00000 0.00000 -0.00000 2.60681 R7 2.55792 -0.00000 -0.00000 -0.00000 -0.00000 2.55792 R8 2.49624 0.00000 -0.00000 0.00000 0.00000 2.49624 R9 2.56060 0.00000 0.00000 -0.00000 -0.00000 2.56060 R10 2.49279 0.00000 0.00000 -0.00000 0.00000 2.49279 R11 2.53195 0.00000 0.00000 -0.00000 -0.00000 2.53195 R12 2.74690 -0.00000 -0.00000 0.00000 0.00000 2.74691 R13 2.45478 -0.00000 -0.00000 -0.00000 -0.00000 2.45478 R14 2.60328 0.00000 0.00000 0.00000 0.00000 2.60328 R15 2.18724 0.00000 0.00000 -0.00000 -0.00000 2.18724 R16 2.04198 -0.00000 -0.00000 0.00000 0.00000 2.04198 R17 2.04068 0.00000 -0.00000 0.00000 0.00000 2.04068 R18 2.86518 0.00000 0.00000 -0.00000 0.00000 2.86518 R19 2.05082 -0.00000 -0.00000 0.00000 0.00000 2.05082 R20 2.06509 0.00000 -0.00000 0.00000 0.00000 2.06509 R21 2.95841 0.00000 0.00000 -0.00000 -0.00000 2.95841 R22 2.77473 0.00000 -0.00000 0.00000 0.00000 2.77473 R23 2.79624 -0.00000 -0.00000 0.00000 0.00000 2.79624 R24 2.77770 -0.00000 -0.00000 0.00000 0.00000 2.77770 R25 2.98462 -0.00000 -0.00000 -0.00000 -0.00000 2.98461 R26 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73508 0.00000 -0.00000 0.00000 0.00000 2.73508 R29 2.54658 0.00000 0.00000 -0.00000 -0.00000 2.54658 R30 2.05703 0.00000 0.00000 -0.00000 0.00000 2.05703 R31 2.51741 -0.00000 0.00000 -0.00000 -0.00000 2.51741 R32 2.79159 -0.00000 0.00000 0.00000 0.00000 2.79159 R33 2.04991 -0.00000 0.00000 0.00000 0.00000 2.04991 R34 2.57982 0.00000 0.00000 -0.00000 -0.00000 2.57982 R35 2.04000 0.00000 -0.00000 0.00000 0.00000 2.04000 R36 2.78657 0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64440 0.00000 0.00000 -0.00000 -0.00000 2.64440 R38 2.64287 0.00000 0.00000 -0.00000 -0.00000 2.64287 R39 2.61410 -0.00000 -0.00000 0.00000 -0.00000 2.61410 R40 2.04790 0.00000 -0.00000 0.00000 0.00000 2.04790 R41 2.64263 -0.00000 0.00000 -0.00000 -0.00000 2.64263 R42 2.04796 -0.00000 -0.00000 0.00000 0.00000 2.04796 R43 2.64066 -0.00000 -0.00000 -0.00000 -0.00000 2.64066 R44 2.70951 -0.00000 -0.00000 -0.00000 -0.00000 2.70951 R45 2.61595 -0.00000 -0.00000 0.00000 0.00000 2.61595 R46 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R47 2.04569 0.00000 -0.00000 0.00000 0.00000 2.04569 A1 1.55341 0.00000 0.00000 -0.00000 -0.00000 1.55341 A2 1.86988 -0.00000 0.00000 -0.00000 -0.00000 1.86988 A3 1.79671 -0.00000 0.00000 -0.00000 -0.00000 1.79670 A4 1.79596 0.00000 -0.00000 0.00000 0.00000 1.79596 A5 1.90759 -0.00000 -0.00000 -0.00000 -0.00000 1.90759 A6 2.09493 0.00000 -0.00000 0.00000 0.00000 2.09493 A7 2.28055 -0.00000 0.00000 -0.00000 -0.00000 2.28054 A8 1.95509 -0.00000 -0.00000 0.00000 0.00000 1.95509 A9 1.99818 0.00000 -0.00000 0.00000 -0.00000 1.99818 A10 2.15915 0.00000 0.00000 -0.00000 -0.00000 2.15915 A11 2.12586 -0.00000 -0.00000 0.00000 0.00000 2.12586 A12 1.92630 0.00000 -0.00000 0.00000 0.00000 1.92630 A13 2.21175 0.00000 0.00000 -0.00000 -0.00000 2.21175 A14 2.14513 -0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93156 -0.00000 -0.00000 0.00000 0.00000 1.93156 A16 1.88905 0.00000 0.00000 -0.00000 -0.00000 1.88905 A17 1.90171 0.00000 -0.00000 0.00000 0.00000 1.90171 A18 1.96073 0.00000 0.00000 -0.00000 -0.00000 1.96073 A19 1.87438 0.00000 -0.00000 0.00000 -0.00000 1.87438 A20 1.90566 -0.00000 -0.00000 -0.00000 -0.00000 1.90566 A21 1.97085 -0.00000 -0.00000 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2.13458 -0.00000 -0.00000 0.00000 0.00000 2.13458 A41 2.05494 -0.00000 -0.00000 0.00000 0.00000 2.05494 A42 2.11606 -0.00000 -0.00000 0.00000 0.00000 2.11606 A43 2.10389 0.00000 0.00000 -0.00000 -0.00000 2.10389 A44 2.18899 -0.00000 -0.00000 -0.00000 -0.00000 2.18899 A45 2.02706 0.00000 -0.00000 0.00000 0.00000 2.02706 A46 2.14808 0.00000 0.00000 -0.00000 -0.00000 2.14808 A47 1.93096 -0.00000 -0.00000 0.00000 0.00000 1.93097 A48 1.93977 0.00000 0.00000 0.00000 0.00000 1.93977 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19514 -0.00000 -0.00000 -0.00000 -0.00000 2.19514 A51 2.09882 0.00000 0.00000 0.00000 0.00000 2.09882 A52 1.93399 -0.00000 -0.00000 0.00000 0.00000 1.93399 A53 2.10042 0.00000 0.00000 -0.00000 0.00000 2.10042 A54 2.24876 0.00000 -0.00000 0.00000 -0.00000 2.24876 A55 1.99327 0.00000 0.00000 -0.00000 -0.00000 1.99327 A56 2.07751 0.00000 0.00000 0.00000 0.00000 2.07751 A57 2.21240 -0.00000 -0.00000 -0.00000 -0.00000 2.21240 A58 2.12049 -0.00000 -0.00000 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3.14190 -0.00000 -0.00000 -0.00000 -0.00000 3.14190 D1 0.00965 -0.00000 0.00000 -0.00000 -0.00000 0.00965 D2 3.12617 -0.00000 -0.00000 0.00000 -0.00000 3.12617 D3 -0.00834 0.00000 -0.00000 0.00000 0.00000 -0.00834 D4 3.13918 0.00000 -0.00000 -0.00000 -0.00000 3.13917 D5 -0.81250 0.00000 0.00001 -0.00001 -0.00001 -0.81251 D6 1.73711 -0.00000 0.00001 -0.00001 -0.00001 1.73710 D7 2.95829 -0.00000 0.00000 -0.00001 -0.00001 2.95829 D8 -0.00830 -0.00000 -0.00000 0.00000 0.00000 -0.00830 D9 3.13388 -0.00000 0.00000 -0.00000 -0.00000 3.13388 D10 0.00790 -0.00000 0.00000 -0.00000 -0.00000 0.00790 D11 -3.13075 0.00000 -0.00000 0.00000 0.00000 -3.13075 D12 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D13 3.12682 -0.00000 -0.00000 0.00001 0.00000 3.12682 D14 0.00520 0.00000 -0.00000 0.00000 0.00000 0.00520 D15 -3.13696 0.00000 -0.00000 0.00000 0.00000 -3.13696 D16 -0.00531 0.00000 -0.00000 0.00000 0.00000 -0.00531 D17 3.13347 -0.00000 0.00000 -0.00000 -0.00000 3.13347 D18 -3.12995 0.00000 0.00000 -0.00001 -0.00000 -3.12995 D19 0.00883 0.00000 0.00000 -0.00001 -0.00001 0.00882 D20 -0.87256 0.00000 -0.00001 0.00002 0.00002 -0.87254 D21 -3.02818 0.00000 -0.00001 0.00002 0.00002 -3.02817 D22 1.18464 0.00000 -0.00001 0.00002 0.00002 1.18465 D23 2.25055 0.00000 -0.00001 0.00003 0.00002 2.25058 D24 0.09493 0.00000 -0.00001 0.00003 0.00002 0.09495 D25 -1.97543 0.00000 -0.00001 0.00003 0.00002 -1.97541 D26 -0.00811 0.00000 0.00000 -0.00000 0.00000 -0.00811 D27 -3.12616 0.00000 0.00000 -0.00000 0.00000 -3.12616 D28 0.00146 0.00000 -0.00000 0.00000 0.00000 0.00146 D29 -3.14033 0.00000 -0.00000 0.00000 0.00000 -3.14033 D30 1.14774 0.00000 -0.00000 0.00000 0.00000 1.14774 D31 -1.35553 0.00000 -0.00000 0.00000 0.00000 -1.35553 D32 -2.66388 0.00000 0.00000 0.00000 0.00000 -2.66387 D33 -3.02174 0.00000 0.00000 0.00000 0.00000 -3.02174 D34 0.75818 -0.00000 0.00000 -0.00000 0.00000 0.75818 D35 -0.55017 0.00000 0.00000 0.00000 0.00000 -0.55017 D36 -0.92609 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00001 0.00001 0.00000 -2.50707 D56 0.49819 0.00000 -0.00000 0.00001 0.00000 0.49819 D57 1.20736 0.00000 -0.00001 0.00001 0.00000 1.20736 D58 -2.07057 0.00000 -0.00001 0.00001 0.00000 -2.07056 D59 -0.21056 0.00000 -0.00000 0.00000 0.00000 -0.21056 D60 -2.56404 0.00000 -0.00000 0.00000 0.00000 -2.56404 D61 2.31460 0.00000 0.00000 0.00000 0.00000 2.31460 D62 -0.03889 0.00000 0.00000 0.00000 0.00000 -0.03888 D63 3.13411 0.00000 -0.00000 0.00000 0.00000 3.13411 D64 -0.20307 0.00000 -0.00000 0.00000 0.00000 -0.20307 D65 -0.02193 0.00000 -0.00000 -0.00000 -0.00000 -0.02193 D66 2.92408 0.00000 -0.00000 -0.00000 -0.00000 2.92408 D67 -2.84461 -0.00000 -0.00000 0.00000 -0.00000 -2.84461 D68 0.47833 0.00000 -0.00000 0.00000 0.00000 0.47833 D69 0.48858 -0.00000 -0.00000 0.00000 0.00000 0.48858 D70 -2.47167 -0.00000 -0.00000 0.00000 0.00000 -2.47167 D71 -0.26095 0.00000 0.00000 -0.00000 -0.00000 -0.26095 D72 2.68648 0.00000 0.00000 -0.00000 -0.00000 2.68648 D73 2.75805 0.00000 0.00000 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-3.14060 0.00000 0.00000 -0.00000 0.00000 -3.14060 D93 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D94 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 D95 -0.00008 -0.00000 -0.00000 0.00000 -0.00000 -0.00008 D96 -3.14157 0.00000 -0.00000 0.00000 -0.00000 -3.14157 D97 -0.00041 0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D98 3.14154 0.00000 0.00000 -0.00000 -0.00000 3.14154 D99 3.14059 0.00000 -0.00000 0.00000 -0.00000 3.14059 D100 -0.00064 -0.00000 -0.00000 0.00000 -0.00000 -0.00064 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D103 3.14134 -0.00000 -0.00000 0.00000 -0.00000 3.14134 D104 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D105 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D106 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D107 3.14146 -0.00000 -0.00000 0.00000 0.00000 3.14147 D108 -0.00037 -0.00000 -0.00000 0.00000 0.00000 -0.00037 D109 -0.00022 0.00000 0.00000 -0.00000 0.00000 -0.00022 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D112 -0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-4.239185D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.719798 5.281691 7.311794 2 9 0 -1.128781 7.884182 3.769987 3 9 0 3.828352 9.716991 3.940567 4 8 0 3.138027 5.679890 4.877274 5 1 0 3.379419 5.430003 3.959341 6 7 0 5.331461 7.395633 0.972568 7 7 0 4.505889 5.995418 2.525098 8 7 0 5.001340 7.111093 3.113185 9 7 0 2.013793 7.548693 8.470636 10 7 0 -0.436389 9.368660 15.443543 11 6 0 4.724142 6.216567 1.243083 12 6 0 5.483699 7.931679 2.170231 13 6 0 4.931725 7.264494 4.556991 14 6 0 3.526731 6.991181 5.057114 15 6 0 2.378591 8.046071 4.916262 16 6 0 1.041243 7.522783 4.559599 17 6 0 0.086285 8.351872 4.104550 18 6 0 0.279119 9.783060 4.201067 19 6 0 1.554900 10.216801 4.184885 20 6 0 2.587703 9.397971 4.378467 21 6 0 3.032925 7.619429 6.288959 22 6 0 2.283433 6.931334 7.359959 23 6 0 1.079236 5.485998 8.889684 24 6 0 1.328107 6.745118 9.354873 25 6 0 0.941333 7.293275 10.668015 26 6 0 0.251693 6.520046 11.608604 27 6 0 -0.104807 7.048505 12.836290 28 6 0 0.226577 8.371416 13.145597 29 6 0 0.915445 9.153921 12.215105 30 6 0 1.266869 8.614876 10.989454 31 6 0 -0.140348 8.923375 14.417024 32 1 0 4.435271 5.502929 0.484862 33 1 0 5.925254 8.890695 2.397069 34 1 0 0.835678 6.468176 4.681451 35 1 0 -0.580284 10.402388 4.451587 36 1 0 3.638406 8.424924 6.690564 37 1 0 0.566406 4.672206 9.379696 38 1 0 -0.012439 5.492807 11.386283 39 1 0 -0.638850 6.441513 13.557979 40 1 0 1.172084 10.179231 12.455168 41 1 0 1.800343 9.214608 10.263090 42 1 0 5.272313 8.263582 4.809149 43 1 0 5.593308 6.530913 5.024296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.237533 0.000000 3 F 5.956766 5.287859 0.000000 4 O 2.845492 4.928553 4.201446 0.000000 5 H 3.743699 5.136411 4.310471 0.981486 0.000000 6 N 7.595963 7.056838 4.056730 4.796004 4.073694 7 N 5.584279 6.071794 4.038900 2.739222 1.909367 8 N 5.634141 6.213488 2.975091 2.938075 2.484486 9 N 2.562937 5.664311 5.340006 4.203400 5.167743 10 N 9.352957 11.787917 12.273052 11.748596 12.726363 11 C 6.835885 6.589605 4.509082 4.001390 3.131297 12 C 6.901091 6.803408 3.010249 4.230935 3.726566 13 C 4.673000 6.142729 2.759013 2.414726 2.476328 14 C 3.357223 4.912020 2.961029 1.379462 1.914180 15 C 3.716769 3.693482 2.417802 2.485372 2.959927 16 C 3.613517 2.337327 3.600796 2.809569 3.194857 17 C 4.730833 1.344266 3.986667 4.129130 4.404899 18 C 5.658135 2.402863 3.559394 5.046445 5.349710 19 C 5.844660 3.579859 2.340531 4.854817 5.127687 20 C 5.128492 4.058824 1.353788 3.791542 4.067832 21 C 2.869758 4.871869 3.247679 2.401190 3.215706 22 C 1.743940 5.043711 4.673211 2.908637 3.875485 23 C 1.715167 6.069425 7.067723 4.513940 5.440796 24 C 2.543464 6.206829 6.663180 4.945646 5.920235 25 C 3.989573 7.226157 7.711539 6.400090 7.377151 26 C 4.706530 8.075301 9.044984 7.372081 8.335591 27 C 6.080367 9.162136 10.085854 8.702587 9.672621 28 C 6.768262 9.485592 9.975768 9.169843 10.147888 29 C 6.299493 8.781294 8.790339 8.417394 9.385967 30 C 4.984019 7.641581 7.580414 7.033784 8.001798 31 C 8.197944 10.743199 11.231053 10.595979 11.573916 32 H 7.350493 6.886297 5.483482 4.583387 3.632099 33 H 7.407111 7.256541 2.731694 4.922329 4.571473 34 H 3.017966 2.587458 4.478818 2.441425 2.840751 35 H 6.300213 2.665856 4.490766 6.025697 6.375434 36 H 3.734554 5.616782 3.044339 3.327704 4.061553 37 H 2.444996 6.682760 8.103967 5.282089 6.153661 38 H 4.432457 8.060575 9.382649 7.233785 8.165055 39 H 6.776668 9.905863 11.098616 9.497343 10.454831 40 H 7.123215 9.273274 8.931286 9.029589 9.980310 41 H 4.917770 7.246392 6.658792 6.579562 7.520237 42 H 5.270225 6.495984 2.225277 3.351907 3.512036 43 H 4.668756 6.970732 3.800083 2.602740 2.692106 6 7 8 9 10 6 N 0.000000 7 N 2.247781 0.000000 8 N 2.184533 1.355009 0.000000 9 N 8.200693 6.631186 6.149732 0.000000 10 N 15.702549 14.236962 13.663939 7.611643 0.000000 11 C 1.353592 1.319130 2.091482 7.833139 15.434372 12 C 1.320954 2.197988 1.339849 7.202917 14.604560 13 C 3.609027 2.433204 1.453600 4.889960 12.319139 14 C 4.483765 2.891609 2.442889 3.775173 11.368229 15 C 4.969430 3.801084 3.317240 3.607497 10.977112 16 C 5.593651 4.298350 4.236033 4.030227 11.137814 17 C 6.183493 5.251709 5.165279 4.839740 11.396482 18 C 6.453617 5.917828 5.533739 5.121592 11.272841 19 C 5.704418 5.411405 4.761503 5.069225 11.464814 20 C 4.810168 4.323399 3.557582 4.527146 11.470916 21 C 5.796324 4.355880 3.770756 2.409013 9.944966 22 C 7.092588 5.402882 5.045237 1.299015 8.870306 23 C 9.187429 7.246338 7.168805 2.302978 7.766933 24 C 9.311984 7.570084 7.251568 1.377597 6.860636 25 C 10.643561 8.983184 8.578595 2.458432 5.386187 26 C 11.819304 10.044077 9.750929 3.742987 4.826471 27 C 13.054555 11.344082 10.982505 4.878277 3.505829 28 C 13.236111 11.694139 11.181952 5.072108 2.591250 29 C 12.206040 10.805724 10.183940 4.219500 3.506619 30 C 10.878671 9.433883 8.845521 2.835329 4.827855 31 C 14.595481 13.098792 12.549824 6.472218 1.157437 32 H 2.150196 2.100023 3.132844 8.591932 16.199972 33 H 2.148721 3.227014 2.129184 7.347701 14.522722 34 H 5.901530 4.282968 4.497282 4.112589 11.218448 35 H 7.489518 7.000135 6.616529 5.570060 11.041395 36 H 6.051558 4.899606 4.047392 2.564333 9.700991 37 H 10.040050 8.015980 8.055182 3.345968 7.735148 38 H 11.858477 9.959343 9.808209 4.102838 5.627017 39 H 13.962361 12.181618 11.889230 5.843238 3.487769 40 H 12.525931 11.279399 10.552219 4.848165 3.489211 41 H 10.104022 8.806798 8.111245 2.456364 5.644803 42 H 3.933979 3.308907 2.068321 4.953332 12.120265 43 H 4.151241 2.777629 2.083117 5.072086 12.368135 11 12 13 14 15 11 C 0.000000 12 C 2.092400 0.000000 13 C 3.481842 2.538982 0.000000 14 C 4.071935 3.612250 1.516190 0.000000 15 C 4.726620 4.146742 2.694148 1.565521 0.000000 16 C 5.125352 5.060800 3.899048 2.589938 1.479709 17 C 5.852969 5.748933 4.986521 3.820410 2.450930 18 C 6.420885 5.885538 5.302509 4.367424 2.817165 19 C 5.890684 4.971526 4.500836 3.879887 2.434224 20 C 4.951397 3.925953 3.174592 2.671138 1.469893 21 C 5.503554 4.802886 2.594443 1.468326 1.579390 22 C 6.624509 6.178646 3.870540 2.617721 2.687628 23 C 8.502328 8.398315 6.064401 4.790031 4.902079 24 C 8.809856 8.384268 6.022914 4.833759 4.743128 25 C 10.212653 9.656758 7.298539 6.185285 5.976209 26 C 11.293313 10.883449 8.496008 7.339609 7.186089 27 C 12.586235 12.073782 9.693302 8.585274 8.359979 28 C 12.905088 12.177412 9.855346 8.844186 8.512283 29 C 11.979962 11.102356 8.851393 7.920423 7.526037 30 C 10.615855 9.799342 7.525376 6.552558 6.200252 31 C 14.301845 13.512856 11.211515 10.236637 9.868089 32 H 1.080568 3.136638 4.464506 4.893448 5.507705 33 H 3.150446 1.079879 2.880433 4.054246 4.431540 34 H 5.196714 5.481986 4.174592 2.767025 2.219340 35 H 7.480142 6.934037 6.343479 5.373134 3.810918 36 H 5.977517 4.907322 2.751619 2.176293 2.208803 37 H 9.266946 9.315595 7.002461 5.729388 5.881260 38 H 11.218001 11.004147 8.615269 7.404676 7.355090 39 H 13.433873 13.014876 10.617269 9.482558 9.292945 40 H 12.410910 11.376355 9.220185 8.392808 7.927240 41 H 9.944716 8.983728 6.794708 5.918296 5.503491 42 H 4.148203 2.668095 1.085247 2.174292 2.903862 43 H 3.892535 3.181170 1.092797 2.117466 3.555527 16 17 18 19 20 16 C 0.000000 17 C 1.344024 0.000000 18 C 2.412100 1.447343 0.000000 19 C 2.768029 2.375130 1.347594 0.000000 20 C 2.437350 2.725151 2.347195 1.332155 0.000000 21 C 2.639474 3.740428 4.077259 3.654863 2.647908 22 C 3.120074 4.176490 4.704063 4.626677 3.881517 23 C 4.785350 5.665394 6.409997 6.688937 6.158741 24 C 4.866386 5.629358 6.073812 6.231597 5.778307 25 C 6.113543 6.703045 6.961248 7.138238 6.833645 26 C 7.163612 7.726174 8.094418 8.394995 8.124917 27 C 8.369109 8.830547 9.065995 9.361599 9.181741 28 C 8.666211 9.042157 9.055392 9.244688 9.137358 29 C 7.828359 8.192185 8.063841 8.125457 8.016789 30 C 6.525842 6.990340 6.958628 6.996520 6.786973 31 C 10.026297 10.330784 10.260642 10.451961 10.413459 32 H 5.674745 6.335006 7.028749 6.648857 5.809047 33 H 5.513737 6.107323 5.994128 4.904573 3.914399 34 H 1.081342 2.107774 3.395435 3.849161 3.427111 35 H 3.306529 2.183887 1.088531 2.159764 3.324205 36 H 3.478524 4.394356 4.396241 3.718904 2.719668 37 H 5.620017 6.449622 7.281591 7.661966 7.171527 38 H 7.199629 7.823531 8.373686 8.754017 8.433299 39 H 9.217521 9.671743 9.977996 10.340224 10.169304 40 H 8.331497 8.616903 8.311710 8.279224 8.236957 41 H 5.997359 6.450575 6.275778 6.165161 5.939895 42 H 4.302676 5.234420 5.254576 4.245460 2.946092 43 H 4.681992 5.872744 6.284486 5.531647 4.203662 21 22 23 24 25 21 C 0.000000 22 C 1.477245 0.000000 23 C 3.890013 2.424695 0.000000 24 C 3.615336 2.219686 1.365181 0.000000 25 C 4.863873 3.588240 2.539237 1.474589 0.000000 26 C 6.102664 4.727378 3.024335 2.507713 1.399354 27 C 7.282778 5.975585 4.406709 3.776976 2.419863 28 C 7.446782 6.306988 5.212049 4.269403 2.794938 29 C 6.477468 5.512144 4.953677 3.762120 2.419951 30 C 5.119035 4.128069 3.772813 2.484270 1.398544 31 C 8.822435 7.723024 6.622267 5.703204 4.228750 32 H 6.335116 7.344230 9.050099 9.480222 10.913732 33 H 5.012834 6.460049 8.788055 8.610941 9.787736 34 H 2.955902 3.079759 4.328189 4.707447 6.044080 35 H 4.916917 5.357958 6.828001 6.407792 7.115187 36 H 1.084766 2.124818 4.474681 3.906120 4.937099 37 H 4.931784 3.482985 1.079520 2.208567 2.944544 38 H 6.307097 4.853007 2.724850 2.737147 2.160387 39 H 8.228491 6.869870 5.065353 4.650505 3.402113 40 H 6.930906 6.143703 5.894721 4.629180 3.402339 41 H 4.456183 3.724900 4.038412 2.673246 2.143218 42 H 2.760368 4.149087 6.476700 6.206940 7.350183 43 H 3.056109 4.070741 6.034063 6.082081 7.353477 26 27 28 29 30 26 C 0.000000 27 C 1.383320 0.000000 28 C 2.406356 1.398420 0.000000 29 C 2.783111 2.420653 1.397380 0.000000 30 C 2.408784 2.783130 2.406332 1.384301 0.000000 31 C 3.717110 2.452574 1.433812 2.452814 3.718019 32 H 11.927887 13.249864 13.646814 12.779575 11.404799 33 H 11.075272 12.195599 12.176840 11.025485 9.777818 34 H 6.951918 8.229379 8.696844 7.998470 6.677211 35 H 8.184598 9.043111 8.964468 8.004255 7.025019 36 H 6.267814 7.326399 7.301431 6.202137 4.913321 37 H 2.912317 4.247984 5.289769 5.314805 4.315856 38 H 1.083703 2.128672 3.382115 3.866739 3.397265 39 H 2.144598 1.083733 2.154889 3.402397 3.866858 40 H 3.866966 3.402522 2.153804 1.083861 2.145812 41 H 3.386648 3.865612 3.390658 2.144083 1.082533 42 H 8.630129 9.737804 9.745124 8.638471 7.373138 43 H 8.478565 9.683164 9.906805 8.970524 7.657943 31 32 33 34 35 31 C 0.000000 32 H 15.057917 0.000000 33 H 13.463726 4.165759 0.000000 34 H 10.087715 5.612498 6.082006 0.000000 35 H 10.084194 8.055768 6.987724 4.187577 0.000000 36 H 8.615429 6.905345 4.886791 3.964932 5.169209 37 H 6.629224 9.735312 9.760635 5.037015 7.644354 38 H 4.579360 11.773836 11.296363 6.828281 8.515659 39 H 2.673219 14.054680 13.177704 8.998205 9.930677 40 H 2.673673 13.259126 11.199032 8.620660 8.196213 41 H 4.594155 10.785785 8.887863 6.295090 6.391540 42 H 11.047329 5.198202 2.576380 4.787852 6.241413 43 H 11.261528 4.796276 3.546983 4.770379 7.309551 36 37 38 39 40 36 H 0.000000 37 H 5.545404 0.000000 38 H 6.631422 2.243845 0.000000 39 H 8.330080 4.694799 2.451264 0.000000 40 H 6.510837 6.336616 4.950574 4.297233 0.000000 41 H 4.094510 4.789196 4.289468 4.949345 2.475968 42 H 2.497080 7.478867 8.880568 10.714654 8.884999 43 H 3.191452 6.906087 8.542654 10.567475 9.384845 41 42 43 41 H 0.000000 42 H 6.534868 0.000000 43 H 7.002411 1.775237 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3198157 0.0637399 0.0616083 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.1210789898 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-980.chk" B after Tr= 0.000012 -0.000001 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2153. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2331 1822. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3190. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1931 30. Error on total polarization charges = 0.00951 SCF Done: E(RCAM-B3LYP) = -1754.11767142 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 -0.000001025 0.000000057 -0.000000433 2 9 0.000000657 0.000001985 -0.000000434 3 9 0.000001572 -0.000000213 0.000000531 4 8 -0.000000518 -0.000000058 -0.000000280 5 1 -0.000000508 -0.000000047 -0.000000210 6 7 0.000000800 -0.000000292 0.000000475 7 7 -0.000000016 -0.000000274 0.000000088 8 7 0.000000412 -0.000000525 0.000000382 9 7 -0.000000254 -0.000000172 0.000000015 10 7 -0.000000629 -0.000000142 0.000000374 11 6 0.000000235 -0.000000203 0.000000143 12 6 0.000000839 -0.000000509 0.000000541 13 6 0.000000212 -0.000000803 0.000000321 14 6 0.000000097 -0.000000057 0.000000194 15 6 0.000000445 -0.000000022 0.000000042 16 6 0.000000314 0.000000915 -0.000000181 17 6 0.000000701 0.000001491 -0.000000225 18 6 0.000001298 0.000001224 0.000000146 19 6 0.000001357 0.000000916 0.000000290 20 6 0.000001151 0.000000163 0.000000602 21 6 0.000000245 -0.000000312 0.000000169 22 6 -0.000000510 -0.000000090 -0.000000178 23 6 -0.000001319 0.000000133 -0.000000612 24 6 -0.000000667 -0.000000075 -0.000000239 25 6 -0.000000714 -0.000000132 -0.000000263 26 6 -0.000001211 -0.000000032 -0.000000466 27 6 -0.000001177 -0.000000045 -0.000000403 28 6 -0.000000590 -0.000000192 -0.000000136 29 6 -0.000000137 -0.000000381 0.000000102 30 6 -0.000000164 -0.000000279 0.000000059 31 6 -0.000000464 -0.000000621 -0.000000642 32 1 0.000000098 0.000000124 -0.000000002 33 1 0.000001256 -0.000000832 0.000000824 34 1 -0.000000121 0.000000976 -0.000000402 35 1 0.000001659 0.000001552 0.000000049 36 1 0.000000421 -0.000000603 0.000000355 37 1 -0.000001607 0.000000272 -0.000000750 38 1 -0.000001569 0.000000179 -0.000000681 39 1 -0.000001500 0.000000048 -0.000000644 40 1 0.000000300 -0.000000563 0.000000302 41 1 0.000000209 -0.000000443 0.000000245 42 1 0.000000611 -0.000000974 0.000000598 43 1 -0.000000189 -0.000001142 0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001985 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 0.000000520 RMS 0.000000060 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 42 DE= -1.18D-11 DEPred=-4.24D-11 R= 2.79D-01 Trust test= 2.79D-01 RLast= 9.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00077 0.00162 0.00285 0.00388 0.01028 Eigenvalues --- 0.01254 0.01472 0.01525 0.01580 0.01814 Eigenvalues --- 0.01858 0.01905 0.01966 0.02061 0.02103 Eigenvalues --- 0.02121 0.02170 0.02177 0.02200 0.02209 Eigenvalues --- 0.02216 0.02234 0.02243 0.02260 0.02399 Eigenvalues --- 0.02445 0.02518 0.02556 0.02605 0.02628 Eigenvalues --- 0.02889 0.03654 0.04107 0.05293 0.05631 Eigenvalues --- 0.05693 0.05848 0.06518 0.06587 0.07509 Eigenvalues --- 0.08297 0.08586 0.09209 0.10108 0.12328 Eigenvalues --- 0.13038 0.14927 0.15686 0.15868 0.15977 Eigenvalues --- 0.16000 0.16001 0.16009 0.16020 0.16163 Eigenvalues --- 0.16544 0.17747 0.19633 0.20311 0.21141 Eigenvalues --- 0.22012 0.22356 0.22813 0.22936 0.23959 Eigenvalues --- 0.24040 0.24217 0.24300 0.24522 0.24995 Eigenvalues --- 0.25144 0.25798 0.25964 0.27023 0.28029 Eigenvalues --- 0.29065 0.30093 0.30661 0.31879 0.32570 Eigenvalues --- 0.33240 0.33903 0.34386 0.35003 0.35123 Eigenvalues --- 0.35293 0.35333 0.35401 0.35424 0.35474 Eigenvalues --- 0.35535 0.35630 0.35742 0.35852 0.35908 Eigenvalues --- 0.35997 0.36264 0.36930 0.40487 0.42258 Eigenvalues --- 0.42761 0.43783 0.44164 0.46057 0.46397 Eigenvalues --- 0.46811 0.47531 0.48277 0.49362 0.50065 Eigenvalues --- 0.50748 0.51402 0.52345 0.52660 0.53233 Eigenvalues --- 0.55235 0.56454 0.56876 0.58855 0.60683 Eigenvalues --- 0.65062 0.67338 1.33108 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-3.47308667D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.81901 0.18099 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001558 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29557 0.00000 -0.00000 0.00000 0.00000 3.29557 R2 3.24120 0.00000 0.00000 -0.00000 -0.00000 3.24120 R3 2.54029 -0.00000 -0.00000 -0.00000 -0.00000 2.54029 R4 2.55829 0.00000 0.00000 0.00000 0.00000 2.55829 R5 1.85474 0.00000 -0.00000 -0.00000 -0.00000 1.85474 R6 2.60681 0.00000 0.00000 -0.00000 -0.00000 2.60681 R7 2.55792 0.00000 0.00000 0.00000 0.00000 2.55792 R8 2.49624 0.00000 -0.00000 0.00000 -0.00000 2.49624 R9 2.56060 0.00000 0.00000 0.00000 0.00000 2.56060 R10 2.49279 -0.00000 -0.00000 -0.00000 -0.00000 2.49279 R11 2.53195 0.00000 0.00000 0.00000 0.00000 2.53195 R12 2.74691 -0.00000 -0.00000 -0.00000 -0.00000 2.74690 R13 2.45478 0.00000 0.00000 0.00000 0.00000 2.45478 R14 2.60328 -0.00000 -0.00000 -0.00000 -0.00000 2.60328 R15 2.18724 0.00000 0.00000 0.00000 0.00000 2.18724 R16 2.04198 -0.00000 -0.00000 -0.00000 -0.00000 2.04198 R17 2.04068 0.00000 -0.00000 -0.00000 -0.00000 2.04068 R18 2.86518 -0.00000 -0.00000 0.00000 0.00000 2.86518 R19 2.05082 0.00000 -0.00000 -0.00000 -0.00000 2.05082 R20 2.06509 -0.00000 -0.00000 -0.00000 -0.00000 2.06509 R21 2.95841 -0.00000 0.00000 0.00000 0.00000 2.95841 R22 2.77473 -0.00000 -0.00000 -0.00000 -0.00000 2.77473 R23 2.79624 -0.00000 -0.00000 -0.00000 -0.00000 2.79624 R24 2.77770 -0.00000 -0.00000 -0.00000 -0.00000 2.77770 R25 2.98461 0.00000 0.00000 0.00000 0.00000 2.98461 R26 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73508 -0.00000 -0.00000 -0.00000 -0.00000 2.73508 R29 2.54658 0.00000 0.00000 0.00000 0.00000 2.54658 R30 2.05703 -0.00000 -0.00000 -0.00000 -0.00000 2.05703 R31 2.51741 0.00000 0.00000 0.00000 0.00000 2.51741 R32 2.79159 0.00000 -0.00000 -0.00000 -0.00000 2.79159 R33 2.04991 0.00000 -0.00000 0.00000 0.00000 2.04991 R34 2.57982 0.00000 0.00000 0.00000 0.00000 2.57982 R35 2.04000 -0.00000 -0.00000 -0.00000 -0.00000 2.04000 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R38 2.64287 0.00000 0.00000 0.00000 0.00000 2.64287 R39 2.61410 0.00000 0.00000 0.00000 0.00000 2.61410 R40 2.04790 -0.00000 -0.00000 -0.00000 -0.00000 2.04790 R41 2.64263 -0.00000 0.00000 -0.00000 -0.00000 2.64263 R42 2.04796 -0.00000 -0.00000 -0.00000 -0.00000 2.04796 R43 2.64066 -0.00000 0.00000 -0.00000 -0.00000 2.64066 R44 2.70951 -0.00000 0.00000 -0.00000 -0.00000 2.70951 R45 2.61595 -0.00000 -0.00000 0.00000 0.00000 2.61595 R46 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R47 2.04569 -0.00000 -0.00000 0.00000 0.00000 2.04569 A1 1.55341 -0.00000 0.00000 -0.00000 -0.00000 1.55341 A2 1.86988 0.00000 0.00000 0.00000 0.00000 1.86988 A3 1.79670 0.00000 0.00000 0.00000 0.00000 1.79670 A4 1.79596 0.00000 -0.00000 -0.00000 -0.00000 1.79596 A5 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A6 2.09493 -0.00000 -0.00000 -0.00000 -0.00000 2.09493 A7 2.28054 0.00000 0.00000 0.00000 0.00000 2.28055 A8 1.95509 0.00000 -0.00000 0.00000 0.00000 1.95509 A9 1.99818 -0.00000 0.00000 -0.00000 -0.00000 1.99818 A10 2.15915 0.00000 0.00000 0.00000 0.00000 2.15915 A11 2.12586 -0.00000 -0.00000 -0.00000 -0.00000 2.12586 A12 1.92630 -0.00000 -0.00000 -0.00000 -0.00000 1.92630 A13 2.21175 0.00000 0.00000 0.00000 0.00000 2.21175 A14 2.14513 0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93156 -0.00000 -0.00000 -0.00000 -0.00000 1.93156 A16 1.88905 0.00000 0.00000 0.00000 0.00000 1.88905 A17 1.90171 0.00000 -0.00000 -0.00000 -0.00000 1.90171 A18 1.96073 -0.00000 0.00000 -0.00000 0.00000 1.96073 A19 1.87438 0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.90566 -0.00000 0.00000 0.00000 0.00000 1.90566 A21 1.97085 0.00000 0.00000 0.00000 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2.13458 -0.00000 -0.00000 -0.00000 -0.00000 2.13458 A41 2.05494 -0.00000 -0.00000 -0.00000 -0.00000 2.05494 A42 2.11606 0.00000 -0.00000 -0.00000 -0.00000 2.11606 A43 2.10389 -0.00000 0.00000 0.00000 0.00000 2.10389 A44 2.18899 0.00000 0.00000 0.00000 0.00000 2.18899 A45 2.02706 -0.00000 -0.00000 -0.00000 -0.00000 2.02706 A46 2.14808 -0.00000 0.00000 0.00000 0.00000 2.14808 A47 1.93097 0.00000 -0.00000 -0.00000 -0.00000 1.93096 A48 1.93977 -0.00000 -0.00000 -0.00000 -0.00000 1.93977 A49 1.98896 -0.00000 -0.00000 0.00000 0.00000 1.98896 A50 2.19514 0.00000 0.00000 0.00000 0.00000 2.19514 A51 2.09882 -0.00000 -0.00000 -0.00000 -0.00000 2.09882 A52 1.93399 0.00000 -0.00000 0.00000 0.00000 1.93399 A53 2.10042 -0.00000 -0.00000 -0.00000 -0.00000 2.10042 A54 2.24876 -0.00000 0.00000 -0.00000 -0.00000 2.24876 A55 1.99327 -0.00000 0.00000 -0.00000 -0.00000 1.99327 A56 2.07751 -0.00000 -0.00000 -0.00000 -0.00000 2.07751 A57 2.21240 0.00000 0.00000 0.00000 0.00000 2.21240 A58 2.12049 0.00000 0.00000 0.00000 0.00000 2.12049 A59 2.08852 -0.00000 -0.00000 -0.00000 -0.00000 2.08852 A60 2.07417 -0.00000 0.00000 -0.00000 -0.00000 2.07417 A61 2.10884 -0.00000 -0.00000 -0.00000 -0.00000 2.10884 A62 2.10133 0.00000 0.00000 0.00000 0.00000 2.10133 A63 2.07302 -0.00000 -0.00000 -0.00000 -0.00000 2.07302 A64 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A65 2.09906 -0.00000 0.00000 -0.00000 -0.00000 2.09906 A66 2.09362 0.00000 -0.00000 0.00000 0.00000 2.09362 A67 2.09356 0.00000 0.00000 0.00000 0.00000 2.09357 A68 2.09401 -0.00000 -0.00000 -0.00000 -0.00000 2.09401 A69 2.09561 0.00000 -0.00000 -0.00000 -0.00000 2.09561 A70 2.09054 -0.00000 -0.00000 -0.00000 -0.00000 2.09054 A71 2.09321 0.00000 -0.00000 0.00000 0.00000 2.09321 A72 2.09943 -0.00000 0.00000 -0.00000 -0.00000 2.09943 A73 2.10875 0.00000 0.00000 0.00000 0.00000 2.10875 A74 2.07604 -0.00000 -0.00000 -0.00000 -0.00000 2.07604 A75 2.09840 -0.00000 0.00000 0.00000 0.00000 2.09840 A76 3.14140 0.00000 0.00000 0.00000 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D54 3.04965 0.00000 -0.00000 -0.00000 -0.00000 3.04964 D55 -2.50707 0.00000 -0.00000 -0.00000 -0.00000 -2.50707 D56 0.49819 -0.00000 -0.00000 -0.00000 -0.00000 0.49818 D57 1.20736 -0.00000 -0.00000 -0.00000 -0.00000 1.20736 D58 -2.07056 -0.00000 -0.00000 -0.00000 -0.00000 -2.07057 D59 -0.21056 -0.00000 -0.00000 -0.00000 -0.00000 -0.21056 D60 -2.56404 -0.00000 -0.00000 -0.00000 -0.00000 -2.56404 D61 2.31460 -0.00000 -0.00000 -0.00000 -0.00000 2.31460 D62 -0.03888 -0.00000 -0.00000 -0.00000 -0.00000 -0.03889 D63 3.13411 -0.00000 -0.00000 -0.00000 -0.00000 3.13411 D64 -0.20307 -0.00000 -0.00000 -0.00000 -0.00000 -0.20307 D65 -0.02193 0.00000 0.00000 0.00000 0.00000 -0.02193 D66 2.92408 0.00000 0.00000 0.00000 0.00000 2.92408 D67 -2.84461 0.00000 0.00000 -0.00000 -0.00000 -2.84461 D68 0.47833 -0.00000 -0.00000 -0.00000 -0.00000 0.47832 D69 0.48858 0.00000 -0.00000 -0.00000 -0.00000 0.48858 D70 -2.47167 -0.00000 -0.00000 -0.00000 -0.00000 -2.47167 D71 -0.26095 -0.00000 0.00000 0.00000 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-0.00000 -0.00000 -3.14119 D90 0.00101 -0.00000 -0.00000 0.00000 -0.00000 0.00101 D91 0.00039 0.00000 -0.00000 0.00000 -0.00000 0.00039 D92 -3.14060 0.00000 -0.00000 0.00000 0.00000 -3.14060 D93 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D94 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D95 -0.00008 0.00000 0.00000 -0.00000 0.00000 -0.00008 D96 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 -0.00041 -0.00000 0.00000 -0.00000 0.00000 -0.00041 D98 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D99 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D100 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D103 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 D104 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D105 0.00020 0.00000 -0.00000 -0.00000 -0.00000 0.00020 D106 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D107 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D108 -0.00037 0.00000 -0.00000 -0.00000 -0.00000 -0.00037 D109 -0.00022 -0.00000 -0.00000 0.00000 0.00000 -0.00022 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D112 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 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 0.000016 0.000004 NO Predicted change in Energy=-7.126006D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.719775 5.281698 7.311787 2 9 0 -1.128777 7.884172 3.769957 3 9 0 3.828350 9.716995 3.940575 4 8 0 3.138027 5.679893 4.877274 5 1 0 3.379429 5.430002 3.959345 6 7 0 5.331460 7.395635 0.972576 7 7 0 4.505912 5.995410 2.525109 8 7 0 5.001345 7.111095 3.113194 9 7 0 2.013785 7.548695 8.470635 10 7 0 -0.436355 9.368652 15.443559 11 6 0 4.724161 6.216560 1.243094 12 6 0 5.483689 7.931688 2.170237 13 6 0 4.931724 7.264499 4.556998 14 6 0 3.526728 6.991184 5.057116 15 6 0 2.378586 8.046071 4.916257 16 6 0 1.041241 7.522780 4.559586 17 6 0 0.086284 8.351865 4.104529 18 6 0 0.279114 9.783054 4.201045 19 6 0 1.554894 10.216800 4.184872 20 6 0 2.587697 9.397972 4.378464 21 6 0 3.032914 7.619432 6.288958 22 6 0 2.283419 6.931338 7.359956 23 6 0 1.079215 5.486005 8.889678 24 6 0 1.328096 6.745121 9.354871 25 6 0 0.941330 7.293276 10.668016 26 6 0 0.251685 6.520049 11.608603 27 6 0 -0.104806 7.048506 12.836293 28 6 0 0.226592 8.371412 13.145606 29 6 0 0.915464 9.153915 12.215115 30 6 0 1.266879 8.614872 10.989461 31 6 0 -0.140323 8.923368 14.417036 32 1 0 4.435302 5.502914 0.484875 33 1 0 5.925228 8.890712 2.397072 34 1 0 0.835678 6.468173 4.681438 35 1 0 -0.580292 10.402380 4.451555 36 1 0 3.638392 8.424929 6.690564 37 1 0 0.566383 4.672213 9.379689 38 1 0 -0.012456 5.492814 11.386279 39 1 0 -0.638852 6.441515 13.557982 40 1 0 1.172114 10.179222 12.455182 41 1 0 1.800357 9.214602 10.263098 42 1 0 5.272308 8.263588 4.809156 43 1 0 5.593306 6.530921 5.024307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.237526 0.000000 3 F 5.956763 5.287860 0.000000 4 O 2.845496 4.928551 4.201446 0.000000 5 H 3.743703 5.136414 4.310476 0.981486 0.000000 6 N 7.595959 7.056818 4.056732 4.795997 4.073688 7 N 5.584284 6.071803 4.038914 2.739223 1.909367 8 N 5.634144 6.213484 2.975095 2.938073 2.484483 9 N 2.562937 5.664328 5.340001 4.203401 5.167744 10 N 9.352957 11.787964 12.273047 11.748597 12.726364 11 C 6.835886 6.589602 4.509094 4.001387 3.131293 12 C 6.901089 6.803387 3.010244 4.230929 3.726560 13 C 4.673005 6.142727 2.759012 2.414726 2.476326 14 C 3.357225 4.912020 2.961028 1.379462 1.914181 15 C 3.716766 3.693482 2.417801 2.485371 2.959930 16 C 3.613512 2.337327 3.600796 2.809568 3.194861 17 C 4.730827 1.344266 3.986667 4.129129 4.404903 18 C 5.658129 2.402862 3.559394 5.046445 5.349714 19 C 5.844656 3.579860 2.340531 4.854818 5.127692 20 C 5.128487 4.058824 1.353788 3.791542 4.067836 21 C 2.869758 4.871871 3.247675 2.401189 3.215707 22 C 1.743940 5.043716 4.673207 2.908638 3.875487 23 C 1.715167 6.069430 7.067719 4.513943 5.440800 24 C 2.543465 6.206845 6.663175 4.945648 5.920237 25 C 3.989574 7.226183 7.711535 6.400092 7.377153 26 C 4.706531 8.075325 9.044979 7.372084 8.335595 27 C 6.080368 9.162167 10.085849 8.702589 9.672624 28 C 6.768262 9.485632 9.975763 9.169844 10.147890 29 C 6.299493 8.781336 8.790334 8.417394 9.385968 30 C 4.984019 7.641618 7.580409 7.033784 8.001800 31 C 8.197944 10.743242 11.231048 10.595979 11.573918 32 H 7.350493 6.886301 5.483497 4.583385 3.632097 33 H 7.407107 7.256509 2.731674 4.922322 4.571466 34 H 3.017960 2.587457 4.478818 2.441424 2.840755 35 H 6.300208 2.665855 4.490766 6.025697 6.375438 36 H 3.734556 5.616784 3.044332 3.327703 4.061553 37 H 2.444996 6.682764 8.103963 5.282093 6.153666 38 H 4.432458 8.060591 9.382644 7.233788 8.165059 39 H 6.776669 9.905892 11.098611 9.497345 10.454835 40 H 7.123215 9.273321 8.931281 9.029589 9.980310 41 H 4.917770 7.246430 6.658787 6.579561 7.520237 42 H 5.270230 6.495982 2.225273 3.351907 3.512035 43 H 4.668764 6.970730 3.800081 2.602741 2.692103 6 7 8 9 10 6 N 0.000000 7 N 2.247781 0.000000 8 N 2.184533 1.355009 0.000000 9 N 8.200688 6.631189 6.149730 0.000000 10 N 15.702543 14.236963 13.663932 7.611643 0.000000 11 C 1.353592 1.319130 2.091482 7.833139 15.434371 12 C 1.320954 2.197988 1.339849 7.202911 14.604549 13 C 3.609026 2.433203 1.453599 4.889957 12.319129 14 C 4.483760 2.891613 2.442889 3.775172 11.368227 15 C 4.969422 3.801094 3.317240 3.607501 10.977122 16 C 5.593638 4.298360 4.236031 4.030237 11.137836 17 C 6.183476 5.251719 5.165276 4.839754 11.396517 18 C 6.453602 5.917839 5.533737 5.121605 11.272877 19 C 5.704407 5.411418 4.761503 5.069233 11.464836 20 C 4.810162 4.323412 3.557584 4.527147 11.470924 21 C 5.796319 4.355883 3.770756 2.409013 9.944965 22 C 7.092584 5.402886 5.045237 1.299015 8.870305 23 C 9.187425 7.246342 7.168807 2.302978 7.766934 24 C 9.311980 7.570087 7.251567 1.377597 6.860636 25 C 10.643556 8.983186 8.578593 2.458431 5.386187 26 C 11.819300 10.044080 9.750927 3.742987 4.826471 27 C 13.054550 11.344084 10.982502 4.878277 3.505829 28 C 13.236105 11.694140 11.181948 5.072108 2.591250 29 C 12.206034 10.805724 10.183934 4.219499 3.506619 30 C 10.878664 9.433883 8.845516 2.835328 4.827855 31 C 14.595475 13.098792 12.549818 6.472217 1.157438 32 H 2.150196 2.100023 3.132844 8.591934 16.199975 33 H 2.148721 3.227014 2.129184 7.347691 14.522706 34 H 5.901517 4.282975 4.497279 4.112600 11.218471 35 H 7.489501 7.000146 6.616527 5.570077 11.041443 36 H 6.051555 4.899609 4.047391 2.564329 9.700984 37 H 10.040047 8.015984 8.055184 3.345968 7.735150 38 H 11.858474 9.959347 9.808210 4.102839 5.627018 39 H 13.962357 12.181620 11.889228 5.843238 3.487769 40 H 12.525924 11.279399 10.552211 4.848165 3.489211 41 H 10.104015 8.806798 8.111238 2.456364 5.644802 42 H 3.933979 3.308907 2.068321 4.953329 12.120252 43 H 4.151244 2.777623 2.083117 5.072081 12.368118 11 12 13 14 15 11 C 0.000000 12 C 2.092400 0.000000 13 C 3.481842 2.538983 0.000000 14 C 4.071934 3.612245 1.516190 0.000000 15 C 4.726622 4.146731 2.694148 1.565522 0.000000 16 C 5.125352 5.060784 3.899047 2.589937 1.479709 17 C 5.852968 5.748914 4.986519 3.820410 2.450930 18 C 6.420887 5.885519 5.302508 4.367424 2.817165 19 C 5.890690 4.971510 4.500837 3.879889 2.434226 20 C 4.951404 3.925942 3.174593 2.671138 1.469893 21 C 5.503554 4.802880 2.594444 1.468326 1.579390 22 C 6.624509 6.178641 3.870540 2.617722 2.687629 23 C 8.502328 8.398311 6.064402 4.790033 4.902079 24 C 8.809856 8.384262 6.022912 4.833759 4.743131 25 C 10.212653 9.656751 7.298535 6.185285 5.976214 26 C 11.293313 10.883443 8.496005 7.339609 7.186094 27 C 12.586235 12.073775 9.693297 8.585274 8.359985 28 C 12.905088 12.177403 9.855339 8.844184 8.512291 29 C 11.979961 11.102346 8.851383 7.920420 7.526046 30 C 10.615854 9.799333 7.525368 6.552556 6.200260 31 C 14.301845 13.512847 11.211505 10.236636 9.868098 32 H 1.080568 3.136639 4.464505 4.893449 5.507711 33 H 3.150447 1.079879 2.880434 4.054238 4.431522 34 H 5.196712 5.481971 4.174591 2.767025 2.219339 35 H 7.480142 6.934017 6.343479 5.373135 3.810918 36 H 5.977518 4.907317 2.751619 2.176292 2.208803 37 H 9.266947 9.315592 7.002463 5.729389 5.881260 38 H 11.218002 11.004142 8.615269 7.404677 7.355093 39 H 13.433874 13.014870 10.617265 9.482558 9.292951 40 H 12.410909 11.376343 9.220173 8.392805 7.927251 41 H 9.944715 8.983718 6.794698 5.918293 5.503500 42 H 4.148203 2.668096 1.085247 2.174292 2.903862 43 H 3.892533 3.181176 1.092797 2.117466 3.555528 16 17 18 19 20 16 C 0.000000 17 C 1.344024 0.000000 18 C 2.412100 1.447342 0.000000 19 C 2.768030 2.375131 1.347595 0.000000 20 C 2.437350 2.725150 2.347194 1.332156 0.000000 21 C 2.639475 3.740430 4.077261 3.654865 2.647907 22 C 3.120077 4.176494 4.704067 4.626680 3.881516 23 C 4.785352 5.665397 6.409998 6.688938 6.158739 24 C 4.866395 5.629371 6.073823 6.231603 5.778308 25 C 6.113556 6.703065 6.961268 7.138250 6.833648 26 C 7.163624 7.726192 8.094435 8.395005 8.124919 27 C 8.369124 8.830570 9.066017 9.361612 9.181745 28 C 8.666231 9.042187 9.055422 9.244706 9.137364 29 C 7.828381 8.192218 8.063875 8.125478 8.016797 30 C 6.525861 6.990369 6.958658 6.996538 6.786979 31 C 10.026318 10.330817 10.260676 10.451981 10.413466 32 H 5.674750 6.335012 7.028756 6.648868 5.809058 33 H 5.513713 6.107293 5.994096 4.904544 3.914376 34 H 1.081342 2.107774 3.395435 3.849163 3.427111 35 H 3.306529 2.183887 1.088531 2.159764 3.324204 36 H 3.478524 4.394358 4.396244 3.718905 2.719666 37 H 5.620019 6.449624 7.281591 7.661965 7.171524 38 H 7.199638 7.823542 8.373695 8.754022 8.433299 39 H 9.217536 9.671764 9.978016 10.340236 10.169307 40 H 8.331521 8.616941 8.311750 8.279249 8.236966 41 H 5.997380 6.450607 6.275811 6.165183 5.939903 42 H 4.302675 5.234418 5.254575 4.245460 2.946092 43 H 4.681991 5.872743 6.284486 5.531647 4.203663 21 22 23 24 25 21 C 0.000000 22 C 1.477245 0.000000 23 C 3.890012 2.424695 0.000000 24 C 3.615335 2.219686 1.365181 0.000000 25 C 4.863873 3.588240 2.539238 1.474589 0.000000 26 C 6.102664 4.727379 3.024336 2.507713 1.399354 27 C 7.282777 5.975585 4.406709 3.776976 2.419863 28 C 7.446781 6.306988 5.212050 4.269403 2.794938 29 C 6.477467 5.512143 4.953677 3.762120 2.419951 30 C 5.119034 4.128068 3.772813 2.484270 1.398544 31 C 8.822434 7.723024 6.622268 5.703204 4.228750 32 H 6.335118 7.344231 9.050101 9.480224 10.913735 33 H 5.012824 6.460041 8.788049 8.610932 9.787725 34 H 2.955903 3.079762 4.328192 4.707457 6.044094 35 H 4.916921 5.357963 6.828005 6.407807 7.115213 36 H 1.084766 2.124817 4.474680 3.906117 4.937095 37 H 4.931784 3.482984 1.079520 2.208567 2.944544 38 H 6.307097 4.853007 2.724851 2.737147 2.160387 39 H 8.228491 6.869871 5.065354 4.650505 3.402113 40 H 6.930904 6.143703 5.894721 4.629180 3.402339 41 H 4.456182 3.724900 4.038411 2.673246 2.143218 42 H 2.760369 4.149087 6.476701 6.206937 7.350178 43 H 3.056109 4.070741 6.034066 6.082078 7.353470 26 27 28 29 30 26 C 0.000000 27 C 1.383320 0.000000 28 C 2.406356 1.398420 0.000000 29 C 2.783111 2.420653 1.397380 0.000000 30 C 2.408784 2.783130 2.406332 1.384301 0.000000 31 C 3.717110 2.452574 1.433812 2.452814 3.718018 32 H 11.927889 13.249867 13.646818 12.779578 11.404802 33 H 11.075262 12.195588 12.176826 11.025470 9.777804 34 H 6.951932 8.229396 8.696864 7.998492 6.677230 35 H 8.184621 9.043141 8.964508 8.004300 7.025058 36 H 6.267811 7.326394 7.301425 6.202130 4.913315 37 H 2.912317 4.247985 5.289769 5.314805 4.315857 38 H 1.083703 2.128672 3.382115 3.866739 3.397265 39 H 2.144598 1.083733 2.154889 3.402397 3.866858 40 H 3.866966 3.402522 2.153804 1.083861 2.145812 41 H 3.386648 3.865612 3.390658 2.144083 1.082533 42 H 8.630125 9.737798 9.745115 8.638460 7.373128 43 H 8.478560 9.683155 9.906791 8.970508 7.657929 31 32 33 34 35 31 C 0.000000 32 H 15.057921 0.000000 33 H 13.463711 4.165759 0.000000 34 H 10.087737 5.612501 6.081985 0.000000 35 H 10.084239 8.055774 6.987692 4.187577 0.000000 36 H 8.615422 6.905347 4.886783 3.964932 5.169214 37 H 6.629225 9.735313 9.760629 5.037018 7.644356 38 H 4.579360 11.773839 11.296356 6.828291 8.515673 39 H 2.673219 14.054684 13.177694 8.998221 9.930704 40 H 2.673673 13.259129 11.199015 8.620683 8.196266 41 H 4.594155 10.785787 8.887847 6.295110 6.391583 42 H 11.047318 5.198203 2.576381 4.787851 6.241413 43 H 11.261512 4.796271 3.546992 4.770379 7.309552 36 37 38 39 40 36 H 0.000000 37 H 5.545404 0.000000 38 H 6.631420 2.243846 0.000000 39 H 8.330076 4.694800 2.451264 0.000000 40 H 6.510829 6.336617 4.950574 4.297233 0.000000 41 H 4.094503 4.789196 4.289468 4.949345 2.475968 42 H 2.497080 7.478868 8.880567 10.714649 8.884985 43 H 3.191452 6.906091 8.542653 10.567468 9.384825 41 42 43 41 H 0.000000 42 H 6.534856 0.000000 43 H 7.002395 1.775237 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3198150 0.0637399 0.0616083 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.1207517920 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-980.chk" B after Tr= -0.000014 0.000007 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3017. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2110 388. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1763 1225. Error on total polarization charges = 0.00951 SCF Done: E(RCAM-B3LYP) = -1754.11767142 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 -0.000001010 0.000000137 -0.000000475 2 9 0.000000607 0.000001994 -0.000000431 3 9 0.000001271 -0.000000226 0.000000637 4 8 -0.000000533 -0.000000151 -0.000000141 5 1 -0.000000497 0.000000021 -0.000000191 6 7 0.000000867 -0.000000389 0.000000485 7 7 -0.000000174 -0.000000168 0.000000072 8 7 0.000000340 -0.000000577 0.000000340 9 7 -0.000000295 -0.000000214 -0.000000052 10 7 -0.000000544 -0.000000405 -0.000000207 11 6 0.000000282 -0.000000051 0.000000096 12 6 0.000000975 -0.000000661 0.000000560 13 6 0.000000280 -0.000000792 0.000000397 14 6 -0.000000024 -0.000000197 0.000000075 15 6 0.000000565 0.000000289 0.000000096 16 6 0.000000360 0.000000874 -0.000000195 17 6 0.000000695 0.000001279 -0.000000179 18 6 0.000001402 0.000001427 0.000000099 19 6 0.000001690 0.000000515 0.000000446 20 6 0.000001149 0.000000417 0.000000206 21 6 0.000000084 -0.000000246 0.000000184 22 6 -0.000000322 -0.000000118 -0.000000068 23 6 -0.000001191 0.000000109 -0.000000456 24 6 -0.000000753 -0.000000076 -0.000000303 25 6 -0.000000700 -0.000000161 -0.000000230 26 6 -0.000001136 -0.000000002 -0.000000482 27 6 -0.000001155 -0.000000239 -0.000000528 28 6 -0.000000587 -0.000000272 -0.000000257 29 6 -0.000000066 -0.000000330 -0.000000072 30 6 -0.000000184 -0.000000306 0.000000023 31 6 -0.000000642 -0.000000176 0.000000243 32 1 0.000000032 0.000000165 -0.000000023 33 1 0.000001282 -0.000000861 0.000000789 34 1 -0.000000150 0.000000945 -0.000000395 35 1 0.000001544 0.000001640 0.000000118 36 1 0.000000397 -0.000000612 0.000000366 37 1 -0.000001636 0.000000260 -0.000000752 38 1 -0.000001561 0.000000155 -0.000000681 39 1 -0.000001519 0.000000037 -0.000000597 40 1 0.000000248 -0.000000499 0.000000308 41 1 0.000000173 -0.000000429 0.000000249 42 1 0.000000620 -0.000000971 0.000000590 43 1 -0.000000185 -0.000001137 0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001994 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 0.000000291 RMS 0.000000082 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 43 DE= -2.41D-11 DEPred=-7.13D-12 R= 3.38D+00 Trust test= 3.38D+00 RLast= 5.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00058 0.00159 0.00195 0.00449 0.01035 Eigenvalues --- 0.01258 0.01471 0.01540 0.01556 0.01816 Eigenvalues --- 0.01862 0.01904 0.01973 0.02056 0.02103 Eigenvalues --- 0.02121 0.02169 0.02177 0.02208 0.02211 Eigenvalues --- 0.02225 0.02236 0.02242 0.02257 0.02403 Eigenvalues --- 0.02435 0.02527 0.02568 0.02602 0.02660 Eigenvalues --- 0.02866 0.03662 0.04606 0.05277 0.05639 Eigenvalues --- 0.05713 0.05870 0.06531 0.06635 0.07527 Eigenvalues --- 0.08342 0.08599 0.09222 0.10349 0.12478 Eigenvalues --- 0.12950 0.15251 0.15698 0.15867 0.15985 Eigenvalues --- 0.16001 0.16006 0.16015 0.16033 0.16190 Eigenvalues --- 0.16528 0.17744 0.19675 0.20456 0.21158 Eigenvalues --- 0.22028 0.22419 0.22864 0.22964 0.23982 Eigenvalues --- 0.24050 0.24247 0.24298 0.24514 0.24992 Eigenvalues --- 0.25161 0.25805 0.26009 0.27074 0.28092 Eigenvalues --- 0.29113 0.30137 0.30600 0.31956 0.32582 Eigenvalues --- 0.33232 0.33872 0.34386 0.35016 0.35121 Eigenvalues --- 0.35308 0.35343 0.35419 0.35422 0.35474 Eigenvalues --- 0.35534 0.35630 0.35760 0.35858 0.35986 Eigenvalues --- 0.36011 0.36421 0.36954 0.40697 0.42282 Eigenvalues --- 0.42762 0.44075 0.44888 0.46073 0.46336 Eigenvalues --- 0.46884 0.47885 0.48374 0.49393 0.50011 Eigenvalues --- 0.50926 0.51275 0.52469 0.52659 0.53614 Eigenvalues --- 0.55511 0.56429 0.57210 0.58891 0.60745 Eigenvalues --- 0.65065 0.67465 1.37265 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.51860332D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26490 0.73510 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29557 -0.00000 -0.00000 0.00000 0.00000 3.29557 R2 3.24120 -0.00000 0.00000 -0.00000 0.00000 3.24120 R3 2.54029 -0.00000 0.00000 -0.00000 -0.00000 2.54029 R4 2.55829 -0.00000 -0.00000 0.00000 -0.00000 2.55829 R5 1.85474 -0.00000 0.00000 0.00000 0.00000 1.85474 R6 2.60681 0.00000 0.00000 0.00000 0.00000 2.60681 R7 2.55792 -0.00000 -0.00000 0.00000 -0.00000 2.55792 R8 2.49624 -0.00000 0.00000 -0.00000 0.00000 2.49624 R9 2.56060 0.00000 -0.00000 -0.00000 -0.00000 2.56060 R10 2.49279 0.00000 0.00000 -0.00000 -0.00000 2.49279 R11 2.53195 0.00000 -0.00000 -0.00000 -0.00000 2.53195 R12 2.74690 0.00000 0.00000 0.00000 0.00000 2.74691 R13 2.45478 0.00000 -0.00000 0.00000 -0.00000 2.45478 R14 2.60328 0.00000 0.00000 0.00000 0.00000 2.60328 R15 2.18724 -0.00000 -0.00000 0.00000 -0.00000 2.18724 R16 2.04198 -0.00000 0.00000 -0.00000 -0.00000 2.04198 R17 2.04068 -0.00000 0.00000 0.00000 0.00000 2.04068 R18 2.86518 0.00000 -0.00000 0.00000 -0.00000 2.86518 R19 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R20 2.06509 -0.00000 0.00000 -0.00000 0.00000 2.06509 R21 2.95841 0.00000 -0.00000 -0.00000 -0.00000 2.95841 R22 2.77473 0.00000 0.00000 0.00000 0.00000 2.77473 R23 2.79624 0.00000 0.00000 0.00000 0.00000 2.79625 R24 2.77770 0.00000 0.00000 0.00000 0.00000 2.77770 R25 2.98461 -0.00000 -0.00000 -0.00000 -0.00000 2.98461 R26 2.53984 0.00000 -0.00000 -0.00000 -0.00000 2.53984 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73508 0.00000 0.00000 0.00000 0.00000 2.73508 R29 2.54658 -0.00000 -0.00000 -0.00000 -0.00000 2.54658 R30 2.05703 0.00000 0.00000 -0.00000 -0.00000 2.05702 R31 2.51741 -0.00000 -0.00000 -0.00000 -0.00000 2.51741 R32 2.79159 0.00000 0.00000 0.00000 0.00000 2.79159 R33 2.04991 -0.00000 -0.00000 0.00000 -0.00000 2.04991 R34 2.57982 -0.00000 -0.00000 0.00000 -0.00000 2.57982 R35 2.04000 -0.00000 0.00000 -0.00000 0.00000 2.04000 R36 2.78657 -0.00000 -0.00000 -0.00000 -0.00000 2.78657 R37 2.64440 -0.00000 -0.00000 0.00000 -0.00000 2.64440 R38 2.64287 0.00000 -0.00000 0.00000 0.00000 2.64287 R39 2.61410 -0.00000 -0.00000 0.00000 -0.00000 2.61410 R40 2.04790 -0.00000 0.00000 -0.00000 -0.00000 2.04790 R41 2.64263 0.00000 0.00000 0.00000 0.00000 2.64263 R42 2.04796 0.00000 0.00000 -0.00000 0.00000 2.04796 R43 2.64066 0.00000 0.00000 0.00000 0.00000 2.64066 R44 2.70951 0.00000 0.00000 0.00000 0.00000 2.70951 R45 2.61595 -0.00000 -0.00000 -0.00000 -0.00000 2.61595 R46 2.04820 0.00000 0.00000 -0.00000 0.00000 2.04820 R47 2.04569 -0.00000 -0.00000 -0.00000 -0.00000 2.04569 A1 1.55341 0.00000 0.00000 -0.00000 0.00000 1.55341 A2 1.86988 -0.00000 -0.00000 -0.00000 -0.00000 1.86988 A3 1.79670 0.00000 -0.00000 0.00000 -0.00000 1.79670 A4 1.79596 -0.00000 0.00000 0.00000 0.00000 1.79596 A5 1.90759 -0.00000 -0.00000 0.00000 -0.00000 1.90759 A6 2.09493 0.00000 0.00000 0.00000 0.00000 2.09493 A7 2.28055 -0.00000 -0.00000 -0.00000 -0.00000 2.28055 A8 1.95509 -0.00000 -0.00000 -0.00000 -0.00000 1.95509 A9 1.99818 0.00000 0.00000 -0.00000 -0.00000 1.99818 A10 2.15915 -0.00000 -0.00000 0.00000 0.00000 2.15915 A11 2.12586 0.00000 0.00000 -0.00000 0.00000 2.12586 A12 1.92630 0.00000 0.00000 -0.00000 0.00000 1.92630 A13 2.21175 -0.00000 -0.00000 0.00000 -0.00000 2.21175 A14 2.14513 0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93156 -0.00000 0.00000 0.00000 0.00000 1.93156 A16 1.88905 -0.00000 -0.00000 -0.00000 -0.00000 1.88905 A17 1.90171 0.00000 0.00000 0.00000 0.00000 1.90171 A18 1.96073 0.00000 -0.00000 -0.00000 -0.00000 1.96073 A19 1.87438 -0.00000 -0.00000 0.00000 -0.00000 1.87438 A20 1.90566 -0.00000 -0.00000 0.00000 -0.00000 1.90566 A21 1.97085 -0.00000 -0.00000 0.00000 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2.12049 A59 2.08852 0.00000 0.00000 -0.00000 0.00000 2.08852 A60 2.07417 0.00000 0.00000 0.00000 0.00000 2.07417 A61 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A62 2.10133 -0.00000 -0.00000 0.00000 -0.00000 2.10133 A63 2.07302 -0.00000 0.00000 -0.00000 0.00000 2.07302 A64 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A65 2.09906 0.00000 0.00000 0.00000 0.00000 2.09906 A66 2.09362 0.00000 -0.00000 0.00000 -0.00000 2.09362 A67 2.09357 -0.00000 -0.00000 0.00000 -0.00000 2.09357 A68 2.09401 -0.00000 0.00000 -0.00000 -0.00000 2.09401 A69 2.09561 0.00000 0.00000 0.00000 0.00000 2.09561 A70 2.09054 -0.00000 0.00000 -0.00000 -0.00000 2.09054 A71 2.09321 -0.00000 -0.00000 0.00000 -0.00000 2.09321 A72 2.09943 0.00000 0.00000 0.00000 0.00000 2.09943 A73 2.10875 -0.00000 -0.00000 0.00000 -0.00000 2.10875 A74 2.07604 0.00000 0.00000 -0.00000 0.00000 2.07604 A75 2.09840 -0.00000 -0.00000 0.00000 -0.00000 2.09840 A76 3.14140 -0.00000 -0.00000 0.00000 -0.00000 3.14140 A77 3.14190 -0.00000 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2.85383 0.00000 0.00000 -0.00000 -0.00000 2.85383 D38 1.54548 0.00000 0.00000 -0.00000 -0.00000 1.54548 D39 -0.03978 0.00000 0.00000 0.00000 0.00000 -0.03978 D40 -2.56417 0.00000 0.00000 0.00000 0.00000 -2.56417 D41 2.45156 -0.00000 0.00000 0.00000 0.00000 2.45156 D42 -0.07284 -0.00000 0.00000 0.00000 0.00000 -0.07283 D43 0.09949 0.00000 -0.00000 -0.00000 -0.00000 0.09949 D44 2.67134 0.00000 -0.00000 -0.00000 -0.00000 2.67134 D45 -2.35967 0.00000 -0.00000 -0.00000 -0.00000 -2.35967 D46 0.21218 0.00000 0.00000 -0.00000 -0.00000 0.21218 D47 -2.85956 -0.00000 -0.00000 -0.00000 -0.00001 -2.85957 D48 0.29633 -0.00000 -0.00000 -0.00000 -0.00000 0.29633 D49 -0.26482 -0.00000 -0.00000 -0.00000 -0.00000 -0.26483 D50 2.89107 0.00000 -0.00000 -0.00000 -0.00000 2.89107 D51 2.31202 -0.00000 -0.00000 -0.00000 -0.00001 2.31201 D52 -0.81527 0.00000 -0.00000 -0.00000 -0.00000 -0.81528 D53 0.04438 -0.00000 0.00000 0.00001 0.00001 0.04439 D54 3.04964 0.00000 0.00000 0.00000 0.00001 3.04965 D55 -2.50707 0.00000 0.00000 0.00000 0.00001 -2.50707 D56 0.49818 0.00000 0.00000 0.00000 0.00000 0.49819 D57 1.20736 0.00000 0.00000 0.00001 0.00001 1.20737 D58 -2.07057 0.00000 0.00000 0.00000 0.00001 -2.07056 D59 -0.21056 0.00000 0.00000 0.00000 0.00000 -0.21056 D60 -2.56404 0.00000 0.00000 0.00000 0.00000 -2.56404 D61 2.31460 0.00000 0.00000 -0.00000 0.00000 2.31460 D62 -0.03889 0.00000 0.00000 -0.00000 -0.00000 -0.03889 D63 3.13411 0.00000 0.00000 0.00000 0.00000 3.13411 D64 -0.20307 0.00000 0.00000 0.00000 0.00000 -0.20306 D65 -0.02193 -0.00000 -0.00000 0.00000 -0.00000 -0.02193 D66 2.92408 -0.00000 -0.00000 0.00000 -0.00000 2.92408 D67 -2.84461 -0.00000 0.00000 0.00000 0.00000 -2.84461 D68 0.47832 0.00000 0.00000 0.00000 0.00000 0.47833 D69 0.48858 0.00000 0.00000 0.00000 0.00000 0.48858 D70 -2.47167 0.00000 0.00000 0.00000 0.00000 -2.47167 D71 -0.26095 -0.00000 -0.00000 -0.00000 -0.00000 -0.26095 D72 2.68648 -0.00000 -0.00000 -0.00000 -0.00000 2.68648 D73 2.75805 0.00000 -0.00000 -0.00000 -0.00000 2.75805 D74 -0.24238 -0.00000 -0.00000 -0.00000 -0.00000 -0.24238 D75 -0.09830 0.00000 0.00001 0.00000 0.00001 -0.09829 D76 3.01677 0.00000 0.00001 0.00000 0.00001 3.01679 D77 1.23908 0.00000 0.00001 0.00000 0.00001 1.23909 D78 -1.92903 0.00000 0.00001 0.00000 0.00001 -1.92902 D79 -2.69401 0.00000 0.00001 0.00000 0.00001 -2.69400 D80 0.42106 0.00000 0.00001 0.00000 0.00001 0.42108 D81 0.00583 -0.00000 -0.00000 0.00000 -0.00000 0.00583 D82 -3.13555 -0.00000 -0.00000 -0.00000 -0.00000 -3.13555 D83 3.14086 0.00000 0.00000 -0.00000 0.00000 3.14086 D84 -0.00052 -0.00000 0.00000 -0.00000 -0.00000 -0.00052 D85 -3.13421 0.00000 0.00000 -0.00001 -0.00001 -3.13421 D86 0.00740 0.00000 0.00000 -0.00001 -0.00000 0.00739 D87 0.00717 0.00000 0.00000 -0.00001 -0.00000 0.00716 D88 -3.13442 0.00000 0.00000 -0.00001 -0.00000 -3.13442 D89 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D90 0.00101 0.00000 0.00000 -0.00000 0.00000 0.00101 D91 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D92 -3.14060 0.00000 -0.00000 -0.00000 -0.00000 -3.14060 D93 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D94 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 D95 -0.00008 -0.00000 -0.00000 -0.00000 -0.00000 -0.00008 D96 -3.14157 0.00000 0.00000 -0.00000 0.00000 -3.14157 D97 -0.00041 0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D98 3.14154 -0.00000 -0.00000 -0.00000 -0.00000 3.14154 D99 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D100 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D103 3.14134 0.00000 0.00000 -0.00000 0.00000 3.14134 D104 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D105 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D106 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 D107 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D108 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D109 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D110 3.14128 -0.00000 -0.00000 0.00000 -0.00000 3.14128 D111 -3.14156 0.00000 0.00000 -0.00000 0.00000 -3.14156 D112 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.910372D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.719800 5.281689 7.311795 2 9 0 -1.128783 7.884178 3.769994 3 9 0 3.828348 9.716990 3.940562 4 8 0 3.138030 5.679890 4.877272 5 1 0 3.379421 5.430003 3.959339 6 7 0 5.331463 7.395635 0.972567 7 7 0 4.505890 5.995420 2.525097 8 7 0 5.001341 7.111095 3.113185 9 7 0 2.013793 7.548692 8.470635 10 7 0 -0.436389 9.368664 15.443541 11 6 0 4.724143 6.216570 1.243082 12 6 0 5.483700 7.931681 2.170231 13 6 0 4.931726 7.264496 4.556990 14 6 0 3.526732 6.991180 5.057114 15 6 0 2.378591 8.046068 4.916262 16 6 0 1.041243 7.522780 4.559600 17 6 0 0.086283 8.351868 4.104555 18 6 0 0.279116 9.783057 4.201074 19 6 0 1.554896 10.216798 4.184889 20 6 0 2.587700 9.397969 4.378467 21 6 0 3.032926 7.619427 6.288959 22 6 0 2.283434 6.931333 7.359958 23 6 0 1.079236 5.485997 8.889684 24 6 0 1.328108 6.745117 9.354873 25 6 0 0.941333 7.293275 10.668014 26 6 0 0.251685 6.520050 11.608600 27 6 0 -0.104815 7.048509 12.836286 28 6 0 0.226576 8.371417 13.145595 29 6 0 0.915452 9.153920 12.215106 30 6 0 1.266876 8.614874 10.989456 31 6 0 -0.140349 8.923377 14.417022 32 1 0 4.435273 5.502930 0.484861 33 1 0 5.925255 8.890698 2.397068 34 1 0 0.835679 6.468173 4.681451 35 1 0 -0.580287 10.402383 4.451597 36 1 0 3.638406 8.424923 6.690564 37 1 0 0.566408 4.672205 9.379697 38 1 0 -0.012452 5.492813 11.386277 39 1 0 -0.638864 6.441520 13.557973 40 1 0 1.172097 10.179228 12.455172 41 1 0 1.800356 9.214603 10.263094 42 1 0 5.272312 8.263585 4.809148 43 1 0 5.593310 6.530916 5.024295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.237530 0.000000 3 F 5.956767 5.287858 0.000000 4 O 2.845495 4.928554 4.201446 0.000000 5 H 3.743701 5.136413 4.310469 0.981486 0.000000 6 N 7.595964 7.056844 4.056727 4.796004 4.073694 7 N 5.584280 6.071796 4.038896 2.739221 1.909366 8 N 5.634142 6.213491 2.975088 2.938074 2.484486 9 N 2.562937 5.664306 5.340008 4.203402 5.167744 10 N 9.352957 11.787909 12.273054 11.748598 12.726364 11 C 6.835887 6.589609 4.509078 4.001390 3.131296 12 C 6.901093 6.803413 3.010247 4.230935 3.726566 13 C 4.673001 6.142730 2.759013 2.414726 2.476328 14 C 3.357224 4.912021 2.961030 1.379462 1.914180 15 C 3.716769 3.693483 2.417802 2.485371 2.959926 16 C 3.613516 2.337327 3.600795 2.809569 3.194857 17 C 4.730831 1.344266 3.986666 4.129131 4.404900 18 C 5.658132 2.402863 3.559394 5.046446 5.349711 19 C 5.844658 3.579859 2.340532 4.854817 5.127687 20 C 5.128491 4.058824 1.353788 3.791542 4.067831 21 C 2.869758 4.871868 3.247681 2.401190 3.215706 22 C 1.743940 5.043707 4.673213 2.908638 3.875486 23 C 1.715167 6.069419 7.067724 4.513942 5.440799 24 C 2.543465 6.206822 6.663182 4.945648 5.920236 25 C 3.989573 7.226149 7.711541 6.400092 7.377153 26 C 4.706530 8.075288 9.044985 7.372084 8.335594 27 C 6.080368 9.162123 10.085855 8.702589 9.672624 28 C 6.768262 9.485584 9.975769 9.169845 10.147889 29 C 6.299493 8.781291 8.790341 8.417396 9.385968 30 C 4.984019 7.641579 7.580416 7.033785 8.001799 31 C 8.197944 10.743190 11.231055 10.595980 11.573918 32 H 7.350494 6.886302 5.483477 4.583386 3.632098 33 H 7.407114 7.256546 2.731694 4.922329 4.571473 34 H 3.017966 2.587458 4.478817 2.441425 2.840751 35 H 6.300209 2.665856 4.490766 6.025697 6.375435 36 H 3.734554 5.616781 3.044344 3.327704 4.061553 37 H 2.444996 6.682755 8.103968 5.282092 6.153664 38 H 4.432458 8.060558 9.382649 7.233788 8.165058 39 H 6.776669 9.905847 11.098616 9.497345 10.454834 40 H 7.123215 9.273274 8.931289 9.029590 9.980310 41 H 4.917770 7.246395 6.658796 6.579563 7.520237 42 H 5.270226 6.495984 2.225278 3.351907 3.512036 43 H 4.668758 6.970733 3.800083 2.602741 2.692108 6 7 8 9 10 6 N 0.000000 7 N 2.247781 0.000000 8 N 2.184533 1.355009 0.000000 9 N 8.200693 6.631186 6.149732 0.000000 10 N 15.702548 14.236962 13.663938 7.611643 0.000000 11 C 1.353592 1.319130 2.091482 7.833139 15.434371 12 C 1.320954 2.197988 1.339849 7.202918 14.604559 13 C 3.609026 2.433204 1.453600 4.889961 12.319138 14 C 4.483765 2.891608 2.442889 3.775173 11.368229 15 C 4.969430 3.801082 3.317239 3.607496 10.977111 16 C 5.593654 4.298350 4.236033 4.030225 11.137811 17 C 6.183498 5.251711 5.165281 4.839735 11.396475 18 C 6.453623 5.917830 5.533741 5.121585 11.272831 19 C 5.704422 5.411405 4.761504 5.069220 11.464806 20 C 4.810169 4.323398 3.557582 4.527144 11.470913 21 C 5.796324 4.355879 3.770756 2.409013 9.944966 22 C 7.092589 5.402882 5.045237 1.299015 8.870305 23 C 9.187431 7.246340 7.168807 2.302978 7.766933 24 C 9.311985 7.570085 7.251569 1.377597 6.860636 25 C 10.643562 8.983184 8.578596 2.458431 5.386187 26 C 11.819305 10.044079 9.750930 3.742987 4.826471 27 C 13.054555 11.344083 10.982506 4.878277 3.505829 28 C 13.236111 11.694139 11.181952 5.072108 2.591250 29 C 12.206039 10.805723 10.183938 4.219499 3.506619 30 C 10.878670 9.433882 8.845520 2.835328 4.827855 31 C 14.595481 13.098792 12.549823 6.472218 1.157437 32 H 2.150196 2.100023 3.132844 8.591932 16.199972 33 H 2.148721 3.227014 2.129184 7.347702 14.522721 34 H 5.901531 4.282967 4.497282 4.112589 11.218448 35 H 7.489523 7.000137 6.616531 5.570050 11.041381 36 H 6.051558 4.899605 4.047391 2.564332 9.700990 37 H 10.040052 8.015981 8.055184 3.345968 7.735149 38 H 11.858479 9.959345 9.808212 4.102839 5.627018 39 H 13.962362 12.181619 11.889232 5.843238 3.487770 40 H 12.525930 11.279398 10.552216 4.848165 3.489211 41 H 10.104021 8.806796 8.111242 2.456364 5.644802 42 H 3.933979 3.308907 2.068321 4.953332 12.120263 43 H 4.151241 2.777630 2.083117 5.072087 12.368135 11 12 13 14 15 11 C 0.000000 12 C 2.092400 0.000000 13 C 3.481842 2.538982 0.000000 14 C 4.071934 3.612251 1.516190 0.000000 15 C 4.726619 4.146742 2.694147 1.565521 0.000000 16 C 5.125353 5.060802 3.899048 2.589938 1.479709 17 C 5.852972 5.748937 4.986521 3.820410 2.450930 18 C 6.420889 5.885543 5.302509 4.367424 2.817165 19 C 5.890686 4.971530 4.500836 3.879887 2.434224 20 C 4.951397 3.925955 3.174592 2.671138 1.469893 21 C 5.503553 4.802887 2.594443 1.468326 1.579390 22 C 6.624510 6.178647 3.870540 2.617722 2.687628 23 C 8.502329 8.398317 6.064402 4.790032 4.902078 24 C 8.809856 8.384269 6.022914 4.833760 4.743127 25 C 10.212654 9.656759 7.298540 6.185286 5.976208 26 C 11.293314 10.883450 8.496010 7.339610 7.186087 27 C 12.586236 12.073782 9.693303 8.585275 8.359976 28 C 12.905088 12.177411 9.855346 8.844186 8.512282 29 C 11.979961 11.102355 8.851391 7.920422 7.526038 30 C 10.615854 9.799341 7.525375 6.552558 6.200253 31 C 14.301845 13.512856 11.211514 10.236638 9.868088 32 H 1.080568 3.136639 4.464506 4.893447 5.507704 33 H 3.150447 1.079879 2.880433 4.054247 4.431542 34 H 5.196714 5.481987 4.174592 2.767025 2.219340 35 H 7.480146 6.934042 6.343479 5.373133 3.810917 36 H 5.977517 4.907322 2.751618 2.176292 2.208803 37 H 9.266948 9.315597 7.002462 5.729389 5.881260 38 H 11.218002 11.004149 8.615273 7.404678 7.355087 39 H 13.433874 13.014878 10.617271 9.482559 9.292942 40 H 12.410908 11.376353 9.220182 8.392808 7.927241 41 H 9.944715 8.983727 6.794705 5.918295 5.503494 42 H 4.148203 2.668095 1.085247 2.174292 2.903861 43 H 3.892536 3.181170 1.092797 2.117466 3.555527 16 17 18 19 20 16 C 0.000000 17 C 1.344024 0.000000 18 C 2.412100 1.447343 0.000000 19 C 2.768029 2.375130 1.347594 0.000000 20 C 2.437350 2.725151 2.347195 1.332155 0.000000 21 C 2.639474 3.740427 4.077257 3.654862 2.647908 22 C 3.120073 4.176487 4.704059 4.626674 3.881516 23 C 4.785348 5.665389 6.409990 6.688933 6.158739 24 C 4.866383 5.629352 6.073804 6.231591 5.778305 25 C 6.113540 6.703038 6.961240 7.138232 6.833642 26 C 7.163607 7.726163 8.094405 8.394986 8.124913 27 C 8.369104 8.830537 9.065982 9.361590 9.181737 28 C 8.666209 9.042150 9.055382 9.244681 9.137355 29 C 7.828359 8.192182 8.063836 8.125453 8.016788 30 C 6.525842 6.990338 6.958624 6.996517 6.786972 31 C 10.026295 10.330777 10.260633 10.451953 10.413456 32 H 5.674745 6.335010 7.028753 6.648859 5.809046 33 H 5.513740 6.107328 5.994133 4.904578 3.914401 34 H 1.081342 2.107774 3.395435 3.849161 3.427111 35 H 3.306529 2.183887 1.088531 2.159764 3.324205 36 H 3.478524 4.394356 4.396239 3.718903 2.719668 37 H 5.620016 6.449617 7.281585 7.661962 7.171525 38 H 7.199622 7.823517 8.373670 8.754006 8.433294 39 H 9.217515 9.671730 9.977981 10.340213 10.169299 40 H 8.331499 8.616904 8.311708 8.279222 8.236957 41 H 5.997362 6.450578 6.275778 6.165162 5.939896 42 H 4.302675 5.234419 5.254575 4.245459 2.946092 43 H 4.681992 5.872745 6.284486 5.531646 4.203662 21 22 23 24 25 21 C 0.000000 22 C 1.477245 0.000000 23 C 3.890013 2.424695 0.000000 24 C 3.615335 2.219686 1.365181 0.000000 25 C 4.863873 3.588240 2.539237 1.474589 0.000000 26 C 6.102664 4.727378 3.024336 2.507713 1.399354 27 C 7.282778 5.975585 4.406709 3.776976 2.419863 28 C 7.446781 6.306988 5.212049 4.269403 2.794938 29 C 6.477468 5.512144 4.953677 3.762120 2.419951 30 C 5.119035 4.128068 3.772813 2.484270 1.398544 31 C 8.822435 7.723024 6.622268 5.703204 4.228750 32 H 6.335115 7.344230 9.050101 9.480222 10.913733 33 H 5.012835 6.460051 8.788057 8.610942 9.787737 34 H 2.955903 3.079758 4.328188 4.707447 6.044079 35 H 4.916914 5.357952 6.827992 6.407782 7.115175 36 H 1.084766 2.124818 4.474680 3.906119 4.937099 37 H 4.931784 3.482984 1.079520 2.208567 2.944544 38 H 6.307097 4.853007 2.724850 2.737147 2.160387 39 H 8.228491 6.869870 5.065354 4.650505 3.402113 40 H 6.930905 6.143703 5.894721 4.629180 3.402339 41 H 4.456182 3.724900 4.038411 2.673246 2.143218 42 H 2.760368 4.149087 6.476700 6.206940 7.350183 43 H 3.056108 4.070742 6.034065 6.082083 7.353478 26 27 28 29 30 26 C 0.000000 27 C 1.383320 0.000000 28 C 2.406356 1.398420 0.000000 29 C 2.783111 2.420654 1.397380 0.000000 30 C 2.408784 2.783130 2.406332 1.384301 0.000000 31 C 3.717110 2.452574 1.433812 2.452814 3.718019 32 H 11.927887 13.249864 13.646814 12.779574 11.404799 33 H 11.075273 12.195600 12.176840 11.025484 9.777817 34 H 6.951915 8.229377 8.696844 7.998473 6.677214 35 H 8.184581 9.043094 8.964455 8.004247 7.025012 36 H 6.267814 7.326399 7.301430 6.202136 4.913320 37 H 2.912317 4.247984 5.289769 5.314805 4.315856 38 H 1.083703 2.128672 3.382115 3.866739 3.397265 39 H 2.144598 1.083733 2.154889 3.402397 3.866858 40 H 3.866966 3.402522 2.153804 1.083861 2.145812 41 H 3.386648 3.865612 3.390658 2.144083 1.082533 42 H 8.630130 9.737805 9.745123 8.638469 7.373135 43 H 8.478569 9.683167 9.906805 8.970522 7.657940 31 32 33 34 35 31 C 0.000000 32 H 15.057917 0.000000 33 H 13.463725 4.165759 0.000000 34 H 10.087715 5.612498 6.082008 0.000000 35 H 10.084180 8.055772 6.987729 4.187577 0.000000 36 H 8.615428 6.905345 4.886791 3.964932 5.169206 37 H 6.629224 9.735313 9.760637 5.037015 7.644346 38 H 4.579360 11.773837 11.296366 6.828276 8.515639 39 H 2.673219 14.054681 13.177706 8.998201 9.930657 40 H 2.673673 13.259126 11.199030 8.620664 8.196209 41 H 4.594155 10.785784 8.887861 6.295095 6.391539 42 H 11.047328 5.198202 2.576380 4.787851 6.241411 43 H 11.261528 4.796276 3.546981 4.770380 7.309550 36 37 38 39 40 36 H 0.000000 37 H 5.545404 0.000000 38 H 6.631423 2.243845 0.000000 39 H 8.330080 4.694800 2.451264 0.000000 40 H 6.510835 6.336617 4.950574 4.297233 0.000000 41 H 4.094508 4.789196 4.289468 4.949345 2.475968 42 H 2.497079 7.478867 8.880571 10.714656 8.884995 43 H 3.191451 6.906090 8.542660 10.567480 9.384840 41 42 43 41 H 0.000000 42 H 6.534863 0.000000 43 H 7.002406 1.775237 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3198158 0.0637399 0.0616083 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.1211715744 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-980.chk" B after Tr= 0.000020 -0.000013 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1529. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1150 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1529. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3272 1782. Error on total polarization charges = 0.00951 SCF Done: E(RCAM-B3LYP) = -1754.11767142 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 -0.000001045 0.000000154 -0.000000486 2 9 0.000000578 0.000001962 -0.000000467 3 9 0.000001331 -0.000000204 0.000000666 4 8 -0.000000555 -0.000000131 -0.000000165 5 1 -0.000000478 -0.000000014 -0.000000214 6 7 0.000000786 -0.000000336 0.000000435 7 7 0.000000029 -0.000000266 0.000000087 8 7 0.000000376 -0.000000573 0.000000376 9 7 -0.000000229 -0.000000216 -0.000000044 10 7 -0.000000519 -0.000000373 -0.000000086 11 6 0.000000295 -0.000000094 0.000000150 12 6 0.000000824 -0.000000595 0.000000561 13 6 0.000000230 -0.000000803 0.000000334 14 6 0.000000078 -0.000000136 0.000000121 15 6 0.000000399 0.000000223 0.000000029 16 6 0.000000340 0.000000898 -0.000000165 17 6 0.000000803 0.000001389 -0.000000142 18 6 0.000001311 0.000001226 0.000000084 19 6 0.000001680 0.000000759 0.000000386 20 6 0.000001174 0.000000269 0.000000332 21 6 0.000000121 -0.000000289 0.000000227 22 6 -0.000000363 -0.000000136 -0.000000104 23 6 -0.000001236 0.000000107 -0.000000525 24 6 -0.000000738 -0.000000060 -0.000000286 25 6 -0.000000710 -0.000000132 -0.000000235 26 6 -0.000001193 0.000000007 -0.000000467 27 6 -0.000001127 -0.000000076 -0.000000457 28 6 -0.000000595 -0.000000259 -0.000000176 29 6 -0.000000130 -0.000000398 0.000000067 30 6 -0.000000175 -0.000000304 0.000000052 31 6 -0.000000584 -0.000000308 -0.000000093 32 1 0.000000082 0.000000147 -0.000000016 33 1 0.000001248 -0.000000830 0.000000792 34 1 -0.000000139 0.000000977 -0.000000400 35 1 0.000001566 0.000001644 0.000000070 36 1 0.000000391 -0.000000593 0.000000349 37 1 -0.000001632 0.000000254 -0.000000753 38 1 -0.000001577 0.000000154 -0.000000692 39 1 -0.000001504 0.000000042 -0.000000622 40 1 0.000000276 -0.000000537 0.000000303 41 1 0.000000185 -0.000000429 0.000000233 42 1 0.000000614 -0.000000973 0.000000598 43 1 -0.000000186 -0.000001149 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001962 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 0.000000078 RMS 0.000000020 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 44 DE= 6.82D-12 DEPred=-2.91D-11 R=-2.34D-01 Trust test=-2.34D-01 RLast= 5.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00077 0.00160 0.00280 0.00406 0.01033 Eigenvalues --- 0.01235 0.01467 0.01528 0.01572 0.01816 Eigenvalues --- 0.01861 0.01908 0.01970 0.02058 0.02104 Eigenvalues --- 0.02121 0.02169 0.02177 0.02202 0.02209 Eigenvalues --- 0.02217 0.02234 0.02242 0.02255 0.02400 Eigenvalues --- 0.02441 0.02521 0.02566 0.02603 0.02636 Eigenvalues --- 0.02894 0.03653 0.04187 0.05241 0.05637 Eigenvalues --- 0.05709 0.05858 0.06536 0.06588 0.07499 Eigenvalues --- 0.08183 0.08563 0.09207 0.10173 0.12431 Eigenvalues --- 0.13091 0.14992 0.15727 0.15873 0.15979 Eigenvalues --- 0.16000 0.16002 0.16008 0.16023 0.16171 Eigenvalues --- 0.16542 0.17732 0.19703 0.20370 0.21123 Eigenvalues --- 0.22032 0.22412 0.22907 0.22942 0.23978 Eigenvalues --- 0.24053 0.24260 0.24323 0.24563 0.24996 Eigenvalues --- 0.25152 0.25790 0.25977 0.27068 0.28282 Eigenvalues --- 0.29158 0.30120 0.30869 0.31961 0.32595 Eigenvalues --- 0.33240 0.33910 0.34401 0.35011 0.35125 Eigenvalues --- 0.35296 0.35339 0.35417 0.35425 0.35474 Eigenvalues --- 0.35546 0.35636 0.35749 0.35851 0.35974 Eigenvalues --- 0.36041 0.36339 0.36936 0.40578 0.42271 Eigenvalues --- 0.42762 0.43814 0.44428 0.46051 0.46512 Eigenvalues --- 0.46873 0.47973 0.48367 0.49526 0.50102 Eigenvalues --- 0.50800 0.51621 0.52435 0.52660 0.53364 Eigenvalues --- 0.55835 0.56440 0.57055 0.58905 0.60756 Eigenvalues --- 0.65083 0.67394 1.32919 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-6.54190377D-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: 0.98271 0.01729 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29557 -0.00000 -0.00000 -0.00000 -0.00000 3.29557 R2 3.24120 0.00000 -0.00000 -0.00000 -0.00000 3.24120 R3 2.54029 0.00000 0.00000 0.00000 0.00000 2.54029 R4 2.55829 -0.00000 0.00000 0.00000 0.00000 2.55829 R5 1.85474 0.00000 -0.00000 -0.00000 -0.00000 1.85474 R6 2.60681 0.00000 -0.00000 -0.00000 -0.00000 2.60681 R7 2.55792 -0.00000 0.00000 -0.00000 -0.00000 2.55792 R8 2.49624 0.00000 -0.00000 -0.00000 -0.00000 2.49624 R9 2.56060 -0.00000 0.00000 0.00000 0.00000 2.56060 R10 2.49279 0.00000 0.00000 0.00000 0.00000 2.49279 R11 2.53195 0.00000 0.00000 0.00000 0.00000 2.53195 R12 2.74691 -0.00000 -0.00000 -0.00000 -0.00000 2.74690 R13 2.45478 -0.00000 0.00000 0.00000 0.00000 2.45478 R14 2.60328 0.00000 -0.00000 -0.00000 -0.00000 2.60328 R15 2.18724 -0.00000 0.00000 0.00000 0.00000 2.18724 R16 2.04198 -0.00000 0.00000 -0.00000 -0.00000 2.04198 R17 2.04068 0.00000 -0.00000 -0.00000 -0.00000 2.04068 R18 2.86518 -0.00000 0.00000 0.00000 0.00000 2.86518 R19 2.05082 0.00000 -0.00000 -0.00000 -0.00000 2.05082 R20 2.06509 -0.00000 -0.00000 -0.00000 -0.00000 2.06509 R21 2.95841 -0.00000 0.00000 0.00000 0.00000 2.95841 R22 2.77473 -0.00000 -0.00000 -0.00000 -0.00000 2.77473 R23 2.79625 -0.00000 -0.00000 -0.00000 -0.00000 2.79624 R24 2.77770 -0.00000 -0.00000 -0.00000 -0.00000 2.77770 R25 2.98461 0.00000 0.00000 0.00000 0.00000 2.98461 R26 2.53984 -0.00000 0.00000 0.00000 0.00000 2.53984 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73508 0.00000 -0.00000 -0.00000 -0.00000 2.73508 R29 2.54658 0.00000 0.00000 0.00000 0.00000 2.54658 R30 2.05702 0.00000 0.00000 0.00000 0.00000 2.05703 R31 2.51741 -0.00000 0.00000 0.00000 0.00000 2.51741 R32 2.79159 -0.00000 -0.00000 -0.00000 -0.00000 2.79159 R33 2.04991 -0.00000 0.00000 0.00000 0.00000 2.04991 R34 2.57982 0.00000 0.00000 0.00000 0.00000 2.57982 R35 2.04000 0.00000 -0.00000 -0.00000 -0.00000 2.04000 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R38 2.64287 0.00000 -0.00000 0.00000 0.00000 2.64287 R39 2.61410 -0.00000 0.00000 0.00000 0.00000 2.61410 R40 2.04790 -0.00000 0.00000 -0.00000 -0.00000 2.04790 R41 2.64263 0.00000 -0.00000 0.00000 0.00000 2.64263 R42 2.04796 0.00000 -0.00000 0.00000 0.00000 2.04796 R43 2.64066 0.00000 -0.00000 0.00000 0.00000 2.64066 R44 2.70951 0.00000 -0.00000 0.00000 0.00000 2.70951 R45 2.61595 -0.00000 0.00000 -0.00000 -0.00000 2.61595 R46 2.04820 0.00000 -0.00000 0.00000 0.00000 2.04820 R47 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 A1 1.55341 0.00000 -0.00000 -0.00000 -0.00000 1.55341 A2 1.86988 -0.00000 0.00000 0.00000 0.00000 1.86988 A3 1.79670 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0.00000 0.00000 2.12049 A59 2.08852 0.00000 -0.00000 -0.00000 -0.00000 2.08852 A60 2.07417 0.00000 -0.00000 -0.00000 -0.00000 2.07417 A61 2.10884 -0.00000 -0.00000 0.00000 0.00000 2.10884 A62 2.10133 0.00000 0.00000 0.00000 0.00000 2.10133 A63 2.07302 -0.00000 -0.00000 -0.00000 -0.00000 2.07302 A64 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A65 2.09906 0.00000 -0.00000 0.00000 0.00000 2.09906 A66 2.09362 0.00000 0.00000 -0.00000 -0.00000 2.09362 A67 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A68 2.09401 0.00000 0.00000 0.00000 0.00000 2.09401 A69 2.09561 -0.00000 -0.00000 -0.00000 -0.00000 2.09561 A70 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A71 2.09321 -0.00000 0.00000 0.00000 0.00000 2.09321 A72 2.09943 -0.00000 -0.00000 -0.00000 -0.00000 2.09943 A73 2.10875 -0.00000 0.00000 -0.00000 -0.00000 2.10875 A74 2.07604 0.00000 -0.00000 0.00000 0.00000 2.07604 A75 2.09840 -0.00000 0.00000 -0.00000 -0.00000 2.09840 A76 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 A77 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0.00000 0.00101 D91 0.00039 -0.00000 -0.00000 0.00000 0.00000 0.00039 D92 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14059 D93 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14150 D94 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 D95 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 D96 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D97 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D98 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D99 3.14059 -0.00000 -0.00000 -0.00000 -0.00000 3.14059 D100 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D103 3.14134 -0.00000 -0.00000 -0.00000 -0.00000 3.14134 D104 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D105 0.00020 -0.00000 -0.00000 0.00000 0.00000 0.00020 D106 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D107 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D108 -0.00037 -0.00000 -0.00000 -0.00000 -0.00000 -0.00037 D109 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.14156 -0.00000 -0.00000 0.00000 0.00000 -3.14156 D112 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.944333D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.719783 5.281695 7.311789 2 9 0 -1.128776 7.884188 3.769971 3 9 0 3.828360 9.716993 3.940578 4 8 0 3.138024 5.679891 4.877272 5 1 0 3.379422 5.430001 3.959342 6 7 0 5.331452 7.395634 0.972571 7 7 0 4.505902 5.995410 2.525104 8 7 0 5.001342 7.111091 3.113190 9 7 0 2.013790 7.548692 8.470636 10 7 0 -0.436377 9.368657 15.443549 11 6 0 4.724148 6.216562 1.243088 12 6 0 5.483687 7.931683 2.170233 13 6 0 4.931725 7.264492 4.556995 14 6 0 3.526730 6.991180 5.057115 15 6 0 2.378591 8.046072 4.916261 16 6 0 1.041244 7.522787 4.559593 17 6 0 0.086289 8.351876 4.104540 18 6 0 0.279124 9.783064 4.201057 19 6 0 1.554906 10.216805 4.184881 20 6 0 2.587706 9.397973 4.378469 21 6 0 3.032921 7.619428 6.288959 22 6 0 2.283426 6.931335 7.359957 23 6 0 1.079222 5.486002 8.889680 24 6 0 1.328101 6.745119 9.354872 25 6 0 0.941331 7.293274 10.668016 26 6 0 0.251705 6.520041 11.608610 27 6 0 -0.104792 7.048499 12.836298 28 6 0 0.226582 8.371414 13.145600 29 6 0 0.915437 9.153923 12.215102 30 6 0 1.266858 8.614879 10.989450 31 6 0 -0.140339 8.923372 14.417028 32 1 0 4.435283 5.502919 0.484868 33 1 0 5.925232 8.890704 2.397069 34 1 0 0.835677 6.468180 4.681445 35 1 0 -0.580279 10.402392 4.451570 36 1 0 3.638403 8.424923 6.690566 37 1 0 0.566388 4.672211 9.379690 38 1 0 -0.012417 5.492799 11.386295 39 1 0 -0.638824 6.441504 13.557992 40 1 0 1.172069 10.179236 12.455162 41 1 0 1.800322 9.214614 10.263082 42 1 0 5.272315 8.263579 4.809154 43 1 0 5.593306 6.530909 5.024300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.237531 0.000000 3 F 5.956763 5.287861 0.000000 4 O 2.845494 4.928551 4.201446 0.000000 5 H 3.743701 5.136414 4.310475 0.981486 0.000000 6 N 7.595958 7.056818 4.056730 4.795998 4.073688 7 N 5.584282 6.071801 4.038912 2.739222 1.909367 8 N 5.634142 6.213484 2.975094 2.938073 2.484484 9 N 2.562937 5.664320 5.340001 4.203401 5.167744 10 N 9.352957 11.787938 12.273045 11.748597 12.726364 11 C 6.835884 6.589600 4.509092 4.001387 3.131293 12 C 6.901087 6.803388 3.010243 4.230929 3.726560 13 C 4.673002 6.142728 2.759012 2.414726 2.476326 14 C 3.357224 4.912020 2.961028 1.379462 1.914181 15 C 3.716768 3.693482 2.417801 2.485371 2.959930 16 C 3.613515 2.337327 3.600796 2.809568 3.194860 17 C 4.730831 1.344266 3.986668 4.129129 4.404902 18 C 5.658134 2.402862 3.559394 5.046444 5.349713 19 C 5.844660 3.579860 2.340531 4.854818 5.127691 20 C 5.128490 4.058824 1.353788 3.791541 4.067835 21 C 2.869758 4.871870 3.247675 2.401189 3.215707 22 C 1.743940 5.043714 4.673207 2.908638 3.875487 23 C 1.715167 6.069429 7.067719 4.513942 5.440799 24 C 2.543465 6.206838 6.663175 4.945647 5.920236 25 C 3.989573 7.226170 7.711534 6.400092 7.377153 26 C 4.706530 8.075326 9.044980 7.372082 8.335593 27 C 6.080368 9.162161 10.085850 8.702588 9.672623 28 C 6.768262 9.485610 9.975761 9.169844 10.147889 29 C 6.299493 8.781303 8.790330 8.417395 9.385968 30 C 4.984019 7.641587 7.580405 7.033785 8.001800 31 C 8.197944 10.743218 11.231047 10.595979 11.573918 32 H 7.350492 6.886297 5.483494 4.583384 3.632096 33 H 7.407106 7.256512 2.731675 4.922323 4.571467 34 H 3.017963 2.587457 4.478819 2.441424 2.840755 35 H 6.300213 2.665854 4.490766 6.025697 6.375437 36 H 3.734555 5.616783 3.044332 3.327703 4.061553 37 H 2.444996 6.682763 8.103963 5.282092 6.153664 38 H 4.432458 8.060607 9.382647 7.233786 8.165057 39 H 6.776669 9.905894 11.098613 9.497343 10.454833 40 H 7.123215 9.273277 8.931275 9.029590 9.980311 41 H 4.917770 7.246387 6.658781 6.579563 7.520238 42 H 5.270227 6.495983 2.225273 3.351907 3.512035 43 H 4.668760 6.970730 3.800081 2.602740 2.692102 6 7 8 9 10 6 N 0.000000 7 N 2.247781 0.000000 8 N 2.184533 1.355009 0.000000 9 N 8.200688 6.631188 6.149731 0.000000 10 N 15.702543 14.236964 13.663936 7.611643 0.000000 11 C 1.353592 1.319130 2.091482 7.833138 15.434371 12 C 1.320954 2.197988 1.339849 7.202912 14.604553 13 C 3.609026 2.433203 1.453599 4.889959 12.319136 14 C 4.483760 2.891612 2.442889 3.775173 11.368228 15 C 4.969421 3.801092 3.317240 3.607499 10.977116 16 C 5.593638 4.298358 4.236031 4.030232 11.137822 17 C 6.183475 5.251717 5.165275 4.839748 11.396497 18 C 6.453600 5.917836 5.533736 5.121600 11.272857 19 C 5.704405 5.411415 4.761502 5.069230 11.464823 20 C 4.810160 4.323409 3.557583 4.527146 11.470917 21 C 5.796319 4.355883 3.770756 2.409013 9.944966 22 C 7.092583 5.402885 5.045237 1.299015 8.870306 23 C 9.187424 7.246341 7.168806 2.302978 7.766933 24 C 9.311979 7.570087 7.251567 1.377597 6.860636 25 C 10.643556 8.983186 8.578594 2.458431 5.386187 26 C 11.819299 10.044079 9.750926 3.742987 4.826471 27 C 13.054550 11.344083 10.982502 4.878277 3.505829 28 C 13.236105 11.694140 11.181950 5.072108 2.591250 29 C 12.206035 10.805726 10.183938 4.219500 3.506619 30 C 10.878665 9.433885 8.845520 2.835329 4.827855 31 C 14.595476 13.098793 12.549822 6.472218 1.157437 32 H 2.150196 2.100023 3.132844 8.591932 16.199973 33 H 2.148721 3.227014 2.129184 7.347693 14.522711 34 H 5.901518 4.282974 4.497280 4.112594 11.218457 35 H 7.489499 7.000143 6.616526 5.570071 11.041418 36 H 6.051555 4.899608 4.047392 2.564331 9.700988 37 H 10.040046 8.015982 8.055183 3.345968 7.735149 38 H 11.858472 9.959344 9.808207 4.102839 5.627018 39 H 13.962356 12.181619 11.889227 5.843238 3.487770 40 H 12.525925 11.279402 10.552218 4.848165 3.489211 41 H 10.104016 8.806800 8.111245 2.456364 5.644802 42 H 3.933980 3.308907 2.068321 4.953331 12.120260 43 H 4.151244 2.777623 2.083117 5.072084 12.368130 11 12 13 14 15 11 C 0.000000 12 C 2.092400 0.000000 13 C 3.481842 2.538983 0.000000 14 C 4.071934 3.612245 1.516190 0.000000 15 C 4.726621 4.146731 2.694148 1.565522 0.000000 16 C 5.125350 5.060785 3.899048 2.589938 1.479709 17 C 5.852966 5.748914 4.986519 3.820410 2.450930 18 C 6.420884 5.885519 5.302508 4.367424 2.817165 19 C 5.890686 4.971510 4.500837 3.879889 2.434226 20 C 4.951401 3.925942 3.174593 2.671138 1.469893 21 C 5.503553 4.802880 2.594444 1.468326 1.579390 22 C 6.624508 6.178641 3.870540 2.617722 2.687629 23 C 8.502327 8.398311 6.064402 4.790032 4.902079 24 C 8.809855 8.384263 6.022913 4.833759 4.743129 25 C 10.212652 9.656752 7.298538 6.185285 5.976211 26 C 11.293312 10.883443 8.496004 7.339608 7.186094 27 C 12.586234 12.073775 9.693298 8.585273 8.359984 28 C 12.905087 12.177405 9.855344 8.844185 8.512286 29 C 11.979961 11.102350 8.851392 7.920422 7.526037 30 C 10.615854 9.799336 7.525376 6.552558 6.200252 31 C 14.301844 13.512850 11.211512 10.236637 9.868092 32 H 1.080568 3.136638 4.464505 4.893448 5.507708 33 H 3.150447 1.079879 2.880434 4.054238 4.431523 34 H 5.196712 5.481973 4.174592 2.767025 2.219339 35 H 7.480139 6.934017 6.343479 5.373135 3.810918 36 H 5.977517 4.907318 2.751619 2.176292 2.208803 37 H 9.266945 9.315592 7.002462 5.729389 5.881260 38 H 11.218000 11.004141 8.615265 7.404676 7.355098 39 H 13.433872 13.014870 10.617264 9.482557 9.292952 40 H 12.410909 11.376349 9.220185 8.392808 7.927239 41 H 9.944715 8.983723 6.794710 5.918296 5.503487 42 H 4.148204 2.668096 1.085247 2.174293 2.903863 43 H 3.892533 3.181176 1.092797 2.117466 3.555528 16 17 18 19 20 16 C 0.000000 17 C 1.344024 0.000000 18 C 2.412100 1.447342 0.000000 19 C 2.768030 2.375132 1.347595 0.000000 20 C 2.437350 2.725150 2.347194 1.332155 0.000000 21 C 2.639475 3.740429 4.077261 3.654865 2.647907 22 C 3.120076 4.176493 4.704066 4.626680 3.881516 23 C 4.785351 5.665396 6.409999 6.688939 6.158739 24 C 4.866390 5.629366 6.073819 6.231601 5.778307 25 C 6.113549 6.703055 6.961259 7.138245 6.833645 26 C 7.163624 7.726193 8.094437 8.395007 8.124921 27 C 8.369121 8.830566 9.066015 9.361612 9.181745 28 C 8.666219 9.042170 9.055406 9.244696 9.137359 29 C 7.828362 8.192191 8.063848 8.125460 8.016787 30 C 6.525843 6.990344 6.958632 6.996521 6.786969 31 C 10.026306 10.330798 10.260658 10.451969 10.413460 32 H 5.674747 6.335008 7.028752 6.648863 5.809054 33 H 5.513715 6.107295 5.994098 4.904546 3.914377 34 H 1.081342 2.107774 3.395435 3.849163 3.427111 35 H 3.306529 2.183887 1.088531 2.159764 3.324204 36 H 3.478524 4.394358 4.396243 3.718905 2.719666 37 H 5.620018 6.449623 7.281592 7.661966 7.171525 38 H 7.199646 7.823556 8.373710 8.754033 8.433306 39 H 9.217537 9.671767 9.978021 10.340240 10.169310 40 H 8.331497 8.616905 8.311712 8.279222 8.236952 41 H 5.997354 6.450571 6.275773 6.165155 5.939887 42 H 4.302676 5.234419 5.254576 4.245461 2.946093 43 H 4.681991 5.872743 6.284486 5.531647 4.203663 21 22 23 24 25 21 C 0.000000 22 C 1.477245 0.000000 23 C 3.890012 2.424695 0.000000 24 C 3.615335 2.219686 1.365181 0.000000 25 C 4.863873 3.588240 2.539238 1.474589 0.000000 26 C 6.102664 4.727378 3.024336 2.507713 1.399354 27 C 7.282778 5.975585 4.406709 3.776976 2.419863 28 C 7.446781 6.306988 5.212049 4.269403 2.794938 29 C 6.477468 5.512144 4.953677 3.762120 2.419951 30 C 5.119035 4.128069 3.772813 2.484270 1.398544 31 C 8.822435 7.723024 6.622268 5.703204 4.228750 32 H 6.335116 7.344230 9.050099 9.480222 10.913733 33 H 5.012825 6.460042 8.788049 8.610933 9.787727 34 H 2.955902 3.079760 4.328190 4.707451 6.044086 35 H 4.916920 5.357963 6.828005 6.407803 7.115203 36 H 1.084766 2.124818 4.474680 3.906118 4.937097 37 H 4.931784 3.482984 1.079520 2.208567 2.944544 38 H 6.307097 4.853007 2.724850 2.737147 2.160387 39 H 8.228491 6.869870 5.065354 4.650505 3.402113 40 H 6.930905 6.143703 5.894721 4.629180 3.402339 41 H 4.456183 3.724900 4.038411 2.673246 2.143218 42 H 2.760369 4.149087 6.476701 6.206939 7.350181 43 H 3.056109 4.070741 6.034065 6.082081 7.353475 26 27 28 29 30 26 C 0.000000 27 C 1.383320 0.000000 28 C 2.406356 1.398420 0.000000 29 C 2.783111 2.420654 1.397380 0.000000 30 C 2.408784 2.783130 2.406332 1.384301 0.000000 31 C 3.717110 2.452574 1.433812 2.452814 3.718019 32 H 11.927887 13.249864 13.646815 12.779575 11.404800 33 H 11.075263 12.195590 12.176831 11.025475 9.777809 34 H 6.951930 8.229391 8.696851 7.998473 6.677212 35 H 8.184624 9.043138 8.964489 8.004266 7.025026 36 H 6.267811 7.326396 7.301428 6.202136 4.913320 37 H 2.912317 4.247984 5.289769 5.314805 4.315856 38 H 1.083703 2.128672 3.382115 3.866739 3.397265 39 H 2.144598 1.083733 2.154889 3.402397 3.866858 40 H 3.866966 3.402522 2.153804 1.083861 2.145812 41 H 3.386648 3.865612 3.390658 2.144083 1.082533 42 H 8.630125 9.737799 9.745121 8.638470 7.373138 43 H 8.478559 9.683157 9.906800 8.970523 7.657943 31 32 33 34 35 31 C 0.000000 32 H 15.057918 0.000000 33 H 13.463716 4.165759 0.000000 34 H 10.087723 5.612499 6.081988 0.000000 35 H 10.084216 8.055770 6.987693 4.187577 0.000000 36 H 8.615426 6.905346 4.886784 3.964931 5.169213 37 H 6.629224 9.735311 9.760630 5.037016 7.644357 38 H 4.579360 11.773837 11.296354 6.828297 8.515690 39 H 2.673219 14.054682 13.177694 8.998220 9.930709 40 H 2.673674 13.259127 11.199023 8.620660 8.196219 41 H 4.594155 10.785785 8.887854 6.295086 6.391537 42 H 11.047325 5.198203 2.576382 4.787852 6.241414 43 H 11.261523 4.796272 3.546992 4.770379 7.309552 36 37 38 39 40 36 H 0.000000 37 H 5.545404 0.000000 38 H 6.631418 2.243846 0.000000 39 H 8.330076 4.694800 2.451264 0.000000 40 H 6.510836 6.336616 4.950574 4.297233 0.000000 41 H 4.094511 4.789196 4.289468 4.949345 2.475968 42 H 2.497080 7.478868 8.880563 10.714648 8.884998 43 H 3.191453 6.906090 8.542645 10.567466 9.384846 41 42 43 41 H 0.000000 42 H 6.534870 0.000000 43 H 7.002415 1.775237 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3198155 0.0637399 0.0616083 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.1210537856 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-980.chk" B after Tr= -0.000026 0.000020 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1209 318. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2336 1818. Error on total polarization charges = 0.00951 SCF Done: E(RCAM-B3LYP) = -1754.11767142 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 -0.000001062 0.000000077 -0.000000454 2 9 0.000000704 0.000001994 -0.000000412 3 9 0.000001354 -0.000000223 0.000000591 4 8 -0.000000486 -0.000000109 -0.000000161 5 1 -0.000000511 0.000000026 -0.000000177 6 7 0.000000855 -0.000000341 0.000000549 7 7 -0.000000131 -0.000000289 0.000000057 8 7 0.000000347 -0.000000521 0.000000248 9 7 -0.000000324 -0.000000197 0.000000006 10 7 -0.000000534 -0.000000363 -0.000000081 11 6 0.000000300 -0.000000069 0.000000120 12 6 0.000000950 -0.000000612 0.000000517 13 6 0.000000202 -0.000000802 0.000000478 14 6 -0.000000047 -0.000000242 0.000000091 15 6 0.000000741 0.000000233 0.000000152 16 6 0.000000274 0.000000857 -0.000000212 17 6 0.000000537 0.000001457 -0.000000274 18 6 0.000001511 0.000001414 0.000000090 19 6 0.000001418 0.000000471 0.000000416 20 6 0.000001128 0.000000495 0.000000355 21 6 0.000000174 -0.000000256 0.000000136 22 6 -0.000000370 -0.000000103 -0.000000107 23 6 -0.000001187 0.000000144 -0.000000488 24 6 -0.000000727 -0.000000098 -0.000000323 25 6 -0.000000695 -0.000000137 -0.000000252 26 6 -0.000001193 0.000000003 -0.000000454 27 6 -0.000001143 0.000000002 -0.000000446 28 6 -0.000000621 -0.000000228 -0.000000113 29 6 -0.000000138 -0.000000435 0.000000134 30 6 -0.000000169 -0.000000308 0.000000060 31 6 -0.000000540 -0.000000368 -0.000000223 32 1 0.000000065 0.000000142 -0.000000018 33 1 0.000001245 -0.000000863 0.000000793 34 1 -0.000000147 0.000000879 -0.000000398 35 1 0.000001606 0.000001593 0.000000102 36 1 0.000000405 -0.000000612 0.000000367 37 1 -0.000001631 0.000000264 -0.000000764 38 1 -0.000001611 0.000000160 -0.000000712 39 1 -0.000001531 0.000000053 -0.000000650 40 1 0.000000297 -0.000000554 0.000000301 41 1 0.000000218 -0.000000436 0.000000241 42 1 0.000000619 -0.000000956 0.000000584 43 1 -0.000000151 -0.000001144 0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001994 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 0.000000178 RMS 0.000000046 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 45 DE= 1.73D-11 DEPred=-3.94D-12 R=-4.38D+00 Trust test=-4.38D+00 RLast= 7.07D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00078 0.00194 0.00245 0.00399 0.01031 Eigenvalues --- 0.01264 0.01467 0.01526 0.01587 0.01815 Eigenvalues --- 0.01859 0.01909 0.01971 0.02060 0.02103 Eigenvalues --- 0.02121 0.02169 0.02178 0.02199 0.02212 Eigenvalues --- 0.02216 0.02235 0.02243 0.02262 0.02404 Eigenvalues --- 0.02442 0.02522 0.02567 0.02610 0.02642 Eigenvalues --- 0.02891 0.03675 0.04056 0.05290 0.05648 Eigenvalues --- 0.05722 0.05862 0.06550 0.06612 0.07516 Eigenvalues --- 0.08369 0.08602 0.09214 0.10373 0.12484 Eigenvalues --- 0.13065 0.14968 0.15753 0.15872 0.15975 Eigenvalues --- 0.16000 0.16001 0.16008 0.16022 0.16174 Eigenvalues --- 0.16618 0.17758 0.19733 0.20412 0.21142 Eigenvalues --- 0.22038 0.22415 0.22881 0.22940 0.23983 Eigenvalues --- 0.24057 0.24281 0.24328 0.24558 0.24996 Eigenvalues --- 0.25172 0.25841 0.26040 0.27088 0.28222 Eigenvalues --- 0.29189 0.30067 0.30814 0.32028 0.32585 Eigenvalues --- 0.33238 0.33972 0.34401 0.35003 0.35124 Eigenvalues --- 0.35297 0.35337 0.35413 0.35427 0.35474 Eigenvalues --- 0.35542 0.35635 0.35741 0.35856 0.35963 Eigenvalues --- 0.36021 0.36276 0.36925 0.40520 0.42274 Eigenvalues --- 0.42761 0.44294 0.44555 0.46063 0.46535 Eigenvalues --- 0.46835 0.47843 0.48359 0.49511 0.50115 Eigenvalues --- 0.50969 0.51507 0.52478 0.52690 0.53493 Eigenvalues --- 0.55652 0.56437 0.57091 0.58894 0.60822 Eigenvalues --- 0.65051 0.67359 1.32044 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-4.11340028D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17918 0.82082 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001626 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29557 0.00000 0.00000 -0.00000 -0.00000 3.29557 R2 3.24120 0.00000 0.00000 0.00000 0.00000 3.24120 R3 2.54029 -0.00000 -0.00000 0.00000 0.00000 2.54029 R4 2.55829 -0.00000 -0.00000 -0.00000 -0.00000 2.55829 R5 1.85474 -0.00000 0.00000 0.00000 0.00000 1.85474 R6 2.60681 -0.00000 0.00000 0.00000 0.00000 2.60681 R7 2.55792 -0.00000 0.00000 -0.00000 -0.00000 2.55792 R8 2.49624 -0.00000 0.00000 -0.00000 0.00000 2.49624 R9 2.56060 0.00000 -0.00000 0.00000 -0.00000 2.56060 R10 2.49279 0.00000 -0.00000 0.00000 0.00000 2.49279 R11 2.53195 0.00000 -0.00000 0.00000 -0.00000 2.53195 R12 2.74690 0.00000 0.00000 -0.00000 0.00000 2.74691 R13 2.45478 0.00000 -0.00000 0.00000 0.00000 2.45478 R14 2.60328 -0.00000 0.00000 -0.00000 -0.00000 2.60328 R15 2.18724 0.00000 -0.00000 -0.00000 -0.00000 2.18724 R16 2.04198 0.00000 0.00000 -0.00000 0.00000 2.04198 R17 2.04068 -0.00000 0.00000 -0.00000 0.00000 2.04068 R18 2.86518 0.00000 -0.00000 -0.00000 -0.00000 2.86518 R19 2.05082 0.00000 0.00000 -0.00000 0.00000 2.05082 R20 2.06509 0.00000 0.00000 -0.00000 0.00000 2.06509 R21 2.95841 0.00000 -0.00000 0.00000 -0.00000 2.95841 R22 2.77473 -0.00000 0.00000 -0.00000 0.00000 2.77473 R23 2.79624 0.00000 0.00000 -0.00000 0.00000 2.79624 R24 2.77770 0.00000 0.00000 -0.00000 0.00000 2.77770 R25 2.98461 -0.00000 -0.00000 0.00000 0.00000 2.98461 R26 2.53984 0.00000 -0.00000 0.00000 -0.00000 2.53984 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73508 -0.00000 0.00000 -0.00000 0.00000 2.73508 R29 2.54658 -0.00000 -0.00000 0.00000 -0.00000 2.54658 R30 2.05703 -0.00000 -0.00000 0.00000 -0.00000 2.05703 R31 2.51741 -0.00000 -0.00000 0.00000 -0.00000 2.51741 R32 2.79159 0.00000 0.00000 -0.00000 -0.00000 2.79159 R33 2.04991 -0.00000 -0.00000 -0.00000 -0.00000 2.04991 R34 2.57982 -0.00000 -0.00000 0.00000 -0.00000 2.57982 R35 2.04000 -0.00000 0.00000 -0.00000 -0.00000 2.04000 R36 2.78657 -0.00000 -0.00000 0.00000 -0.00000 2.78657 R37 2.64440 0.00000 -0.00000 0.00000 0.00000 2.64440 R38 2.64287 0.00000 -0.00000 0.00000 0.00000 2.64287 R39 2.61410 -0.00000 -0.00000 -0.00000 -0.00000 2.61410 R40 2.04790 0.00000 0.00000 0.00000 0.00000 2.04790 R41 2.64263 -0.00000 -0.00000 -0.00000 -0.00000 2.64263 R42 2.04796 -0.00000 -0.00000 0.00000 0.00000 2.04796 R43 2.64066 -0.00000 -0.00000 -0.00000 -0.00000 2.64066 R44 2.70951 -0.00000 -0.00000 0.00000 -0.00000 2.70951 R45 2.61595 -0.00000 0.00000 -0.00000 -0.00000 2.61595 R46 2.04820 -0.00000 -0.00000 0.00000 0.00000 2.04820 R47 2.04569 0.00000 0.00000 -0.00000 -0.00000 2.04569 A1 1.55341 -0.00000 0.00000 0.00000 0.00000 1.55341 A2 1.86988 -0.00000 -0.00000 0.00000 -0.00000 1.86988 A3 1.79670 0.00000 -0.00000 -0.00000 -0.00000 1.79670 A4 1.79596 -0.00000 0.00000 -0.00000 -0.00000 1.79596 A5 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A6 2.09493 0.00000 0.00000 -0.00000 0.00000 2.09493 A7 2.28055 -0.00000 -0.00000 0.00000 -0.00000 2.28055 A8 1.95509 0.00000 0.00000 -0.00000 0.00000 1.95509 A9 1.99818 0.00000 -0.00000 0.00000 0.00000 1.99818 A10 2.15915 0.00000 0.00000 -0.00000 -0.00000 2.15915 A11 2.12586 -0.00000 0.00000 0.00000 0.00000 2.12586 A12 1.92630 -0.00000 0.00000 -0.00000 -0.00000 1.92630 A13 2.21175 -0.00000 -0.00000 -0.00000 -0.00000 2.21175 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93156 0.00000 0.00000 -0.00000 0.00000 1.93156 A16 1.88905 -0.00000 -0.00000 0.00000 -0.00000 1.88905 A17 1.90171 -0.00000 0.00000 -0.00000 0.00000 1.90171 A18 1.96073 0.00000 -0.00000 0.00000 -0.00000 1.96073 A19 1.87438 -0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.90566 0.00000 -0.00000 0.00000 -0.00000 1.90566 A21 1.97085 -0.00000 0.00000 -0.00000 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3.04965 D55 -2.50708 0.00000 0.00001 -0.00000 0.00000 -2.50707 D56 0.49818 0.00000 0.00000 -0.00000 0.00000 0.49819 D57 1.20736 0.00000 0.00001 -0.00000 0.00001 1.20736 D58 -2.07057 0.00000 0.00001 -0.00000 0.00000 -2.07056 D59 -0.21056 -0.00000 0.00000 -0.00000 0.00000 -0.21056 D60 -2.56404 -0.00000 0.00000 -0.00000 0.00000 -2.56404 D61 2.31460 -0.00000 -0.00000 -0.00000 -0.00000 2.31460 D62 -0.03888 -0.00000 -0.00000 -0.00000 -0.00000 -0.03889 D63 3.13411 0.00000 0.00000 -0.00000 0.00000 3.13411 D64 -0.20307 -0.00000 0.00000 -0.00000 0.00000 -0.20307 D65 -0.02193 -0.00000 0.00000 0.00000 0.00000 -0.02193 D66 2.92408 -0.00000 0.00000 0.00000 0.00000 2.92408 D67 -2.84461 -0.00000 0.00000 -0.00000 0.00000 -2.84461 D68 0.47832 -0.00000 0.00000 -0.00000 0.00000 0.47833 D69 0.48858 0.00000 0.00000 -0.00000 0.00000 0.48858 D70 -2.47167 0.00000 0.00000 -0.00000 0.00000 -2.47167 D71 -0.26095 -0.00000 -0.00000 0.00000 -0.00000 -0.26095 D72 2.68648 -0.00000 -0.00000 0.00000 -0.00000 2.68648 D73 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0.00100 D91 0.00039 0.00000 -0.00000 -0.00000 -0.00000 0.00039 D92 -3.14059 -0.00000 -0.00000 -0.00000 -0.00000 -3.14060 D93 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14151 D94 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 D95 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D96 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14157 D97 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D98 3.14154 -0.00000 -0.00000 0.00000 -0.00000 3.14154 D99 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D100 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14116 0.00000 -0.00000 0.00000 0.00000 -3.14116 D103 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D104 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D105 0.00020 0.00000 -0.00000 -0.00000 -0.00000 0.00020 D106 3.14155 0.00000 -0.00000 -0.00000 -0.00000 3.14155 D107 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D108 -0.00037 0.00000 0.00000 -0.00000 0.00000 -0.00037 D109 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D110 3.14128 -0.00000 -0.00000 0.00000 0.00000 3.14128 D111 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D112 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 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=-1.596635D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.719785 5.281696 7.311790 2 9 0 -1.128780 7.884171 3.769972 3 9 0 3.828347 9.716994 3.940568 4 8 0 3.138030 5.679892 4.877275 5 1 0 3.379427 5.430002 3.959344 6 7 0 5.331461 7.395635 0.972572 7 7 0 4.505904 5.995415 2.525105 8 7 0 5.001343 7.111096 3.113190 9 7 0 2.013788 7.548695 8.470635 10 7 0 -0.436368 9.368655 15.443553 11 6 0 4.724155 6.216564 1.243090 12 6 0 5.483693 7.931686 2.170234 13 6 0 4.931725 7.264500 4.556995 14 6 0 3.526730 6.991183 5.057115 15 6 0 2.378587 8.046069 4.916258 16 6 0 1.041242 7.522778 4.559591 17 6 0 0.086283 8.351864 4.104539 18 6 0 0.279113 9.783053 4.201057 19 6 0 1.554892 10.216797 4.184878 20 6 0 2.587697 9.397970 4.378463 21 6 0 3.032918 7.619431 6.288958 22 6 0 2.283425 6.931337 7.359957 23 6 0 1.079224 5.486003 8.889680 24 6 0 1.328101 6.745121 9.354872 25 6 0 0.941331 7.293276 10.668015 26 6 0 0.251680 6.520052 11.608599 27 6 0 -0.104814 7.048509 12.836288 28 6 0 0.226586 8.371414 13.145602 29 6 0 0.915465 9.153915 12.215115 30 6 0 1.266883 8.614871 10.989461 31 6 0 -0.140332 8.923371 14.417031 32 1 0 4.435291 5.502920 0.484870 33 1 0 5.925238 8.890707 2.397070 34 1 0 0.835679 6.468171 4.681442 35 1 0 -0.580292 10.402378 4.451573 36 1 0 3.638396 8.424929 6.690563 37 1 0 0.566393 4.672211 9.379692 38 1 0 -0.012464 5.492817 11.386274 39 1 0 -0.638866 6.441520 13.557974 40 1 0 1.172117 10.179221 12.455183 41 1 0 1.800366 9.214600 10.263101 42 1 0 5.272309 8.263589 4.809153 43 1 0 5.593308 6.530921 5.024303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.237525 0.000000 3 F 5.956764 5.287859 0.000000 4 O 2.845495 4.928553 4.201446 0.000000 5 H 3.743701 5.136413 4.310473 0.981486 0.000000 6 N 7.595961 7.056829 4.056729 4.796000 4.073691 7 N 5.584282 6.071801 4.038907 2.739222 1.909367 8 N 5.634143 6.213487 2.975093 2.938074 2.484485 9 N 2.562937 5.664319 5.340005 4.203401 5.167744 10 N 9.352957 11.787943 12.273052 11.748596 12.726364 11 C 6.835886 6.589605 4.509087 4.001389 3.131295 12 C 6.901090 6.803398 3.010245 4.230932 3.726563 13 C 4.673004 6.142729 2.759013 2.414726 2.476327 14 C 3.357224 4.912020 2.961029 1.379463 1.914181 15 C 3.716766 3.693482 2.417801 2.485371 2.959928 16 C 3.613512 2.337327 3.600796 2.809569 3.194859 17 C 4.730826 1.344266 3.986667 4.129130 4.404902 18 C 5.658128 2.402863 3.559394 5.046445 5.349713 19 C 5.844655 3.579859 2.340531 4.854817 5.127690 20 C 5.128488 4.058824 1.353788 3.791542 4.067834 21 C 2.869758 4.871869 3.247678 2.401189 3.215707 22 C 1.743940 5.043712 4.673210 2.908638 3.875486 23 C 1.715167 6.069423 7.067721 4.513942 5.440798 24 C 2.543464 6.206835 6.663179 4.945647 5.920236 25 C 3.989573 7.226169 7.711538 6.400091 7.377152 26 C 4.706530 8.075306 9.044982 7.372083 8.335593 27 C 6.080368 9.162146 10.085852 8.702588 9.672623 28 C 6.768262 9.485613 9.975767 9.169843 10.147889 29 C 6.299493 8.781322 8.790339 8.417394 9.385967 30 C 4.984019 7.641607 7.580414 7.033784 8.001799 31 C 8.197944 10.743223 11.231053 10.595979 11.573917 32 H 7.350493 6.886301 5.483488 4.583386 3.632098 33 H 7.407110 7.256525 2.731682 4.922325 4.571470 34 H 3.017961 2.587458 4.478818 2.441424 2.840752 35 H 6.300205 2.665856 4.490766 6.025697 6.375437 36 H 3.734556 5.616782 3.044337 3.327703 4.061553 37 H 2.444996 6.682758 8.103965 5.282092 6.153664 38 H 4.432458 8.060569 9.382646 7.233787 8.165057 39 H 6.776669 9.905868 11.098613 9.497344 10.454833 40 H 7.123215 9.273310 8.931287 9.029588 9.980310 41 H 4.917770 7.246424 6.658794 6.579561 7.520237 42 H 5.270228 6.495984 2.225276 3.351907 3.512036 43 H 4.668762 6.970732 3.800082 2.602741 2.692105 6 7 8 9 10 6 N 0.000000 7 N 2.247781 0.000000 8 N 2.184533 1.355009 0.000000 9 N 8.200690 6.631187 6.149731 0.000000 10 N 15.702545 14.236962 13.663935 7.611643 0.000000 11 C 1.353592 1.319130 2.091482 7.833139 15.434371 12 C 1.320954 2.197988 1.339849 7.202914 14.604554 13 C 3.609026 2.433203 1.453600 4.889959 12.319133 14 C 4.483762 2.891611 2.442889 3.775173 11.368228 15 C 4.969425 3.801088 3.317239 3.607500 10.977119 16 C 5.593644 4.298355 4.236032 4.030233 11.137828 17 C 6.183485 5.251716 5.165278 4.839747 11.396502 18 C 6.453611 5.917836 5.533739 5.121597 11.272859 19 C 5.704414 5.411413 4.761504 5.069227 11.464825 20 C 4.810164 4.323406 3.557583 4.527147 11.470921 21 C 5.796321 4.355882 3.770756 2.409013 9.944965 22 C 7.092586 5.402884 5.045237 1.299015 8.870305 23 C 9.187427 7.246341 7.168806 2.302978 7.766933 24 C 9.311982 7.570086 7.251568 1.377597 6.860636 25 C 10.643558 8.983185 8.578594 2.458431 5.386187 26 C 11.819301 10.044079 9.750928 3.742987 4.826471 27 C 13.054552 11.344083 10.982504 4.878277 3.505829 28 C 13.236108 11.694139 11.181949 5.072108 2.591250 29 C 12.206036 10.805724 10.183935 4.219499 3.506619 30 C 10.878667 9.433882 8.845517 2.835328 4.827855 31 C 14.595478 13.098792 12.549820 6.472218 1.157437 32 H 2.150196 2.100023 3.132844 8.591933 16.199974 33 H 2.148721 3.227014 2.129184 7.347696 14.522713 34 H 5.901522 4.282971 4.497280 4.112597 11.218464 35 H 7.489511 7.000143 6.616529 5.570065 11.041418 36 H 6.051556 4.899607 4.047392 2.564331 9.700987 37 H 10.040048 8.015982 8.055184 3.345968 7.735149 38 H 11.858475 9.959346 9.808211 4.102839 5.627018 39 H 13.962359 12.181620 11.889230 5.843238 3.487770 40 H 12.525927 11.279398 10.552213 4.848165 3.489211 41 H 10.104018 8.806797 8.111239 2.456364 5.644802 42 H 3.933979 3.308907 2.068321 4.953331 12.120257 43 H 4.151243 2.777626 2.083117 5.072083 12.368124 11 12 13 14 15 11 C 0.000000 12 C 2.092400 0.000000 13 C 3.481842 2.538983 0.000000 14 C 4.071934 3.612247 1.516190 0.000000 15 C 4.726620 4.146735 2.694148 1.565521 0.000000 16 C 5.125351 5.060791 3.899048 2.589938 1.479709 17 C 5.852970 5.748924 4.986521 3.820410 2.450930 18 C 6.420888 5.885529 5.302509 4.367424 2.817165 19 C 5.890688 4.971519 4.500837 3.879888 2.434225 20 C 4.951400 3.925947 3.174593 2.671138 1.469893 21 C 5.503553 4.802883 2.594444 1.468326 1.579390 22 C 6.624509 6.178643 3.870540 2.617722 2.687628 23 C 8.502328 8.398313 6.064402 4.790033 4.902078 24 C 8.809856 8.384265 6.022913 4.833759 4.743130 25 C 10.212653 9.656754 7.298537 6.185285 5.976213 26 C 11.293313 10.883446 8.496007 7.339609 7.186090 27 C 12.586235 12.073778 9.693300 8.585274 8.359981 28 C 12.905088 12.177407 9.855342 8.844185 8.512289 29 C 11.979961 11.102350 8.851386 7.920421 7.526045 30 C 10.615854 9.799336 7.525370 6.552557 6.200260 31 C 14.301845 13.512851 11.211509 10.236636 9.868095 32 H 1.080568 3.136638 4.464506 4.893448 5.507707 33 H 3.150447 1.079879 2.880434 4.054241 4.431530 34 H 5.196712 5.481977 4.174592 2.767025 2.219339 35 H 7.480145 6.934028 6.343479 5.373134 3.810918 36 H 5.977517 4.907319 2.751619 2.176292 2.208803 37 H 9.266946 9.315594 7.002463 5.729389 5.881259 38 H 11.218001 11.004145 8.615272 7.404677 7.355089 39 H 13.433873 13.014873 10.617269 9.482558 9.292946 40 H 12.410909 11.376347 9.220175 8.392806 7.927250 41 H 9.944715 8.983722 6.794699 5.918294 5.503502 42 H 4.148203 2.668095 1.085247 2.174292 2.903862 43 H 3.892534 3.181173 1.092797 2.117466 3.555527 16 17 18 19 20 16 C 0.000000 17 C 1.344024 0.000000 18 C 2.412100 1.447343 0.000000 19 C 2.768029 2.375131 1.347594 0.000000 20 C 2.437350 2.725151 2.347194 1.332155 0.000000 21 C 2.639475 3.740428 4.077258 3.654863 2.647907 22 C 3.120075 4.176491 4.704062 4.626676 3.881516 23 C 4.785349 5.665392 6.409993 6.688934 6.158738 24 C 4.866390 5.629363 6.073814 6.231597 5.778307 25 C 6.113550 6.703054 6.961255 7.138242 6.833646 26 C 7.163615 7.726176 8.094419 8.394994 8.124916 27 C 8.369115 8.830554 9.066000 9.361601 9.181742 28 C 8.666223 9.042172 9.055406 9.244696 9.137362 29 C 7.828376 8.192207 8.063863 8.125471 8.016796 30 C 6.525857 6.990361 6.958648 6.996533 6.786979 31 C 10.026310 10.330802 10.260659 10.451971 10.413464 32 H 5.674747 6.335011 7.028755 6.648864 5.809052 33 H 5.513724 6.107308 5.994113 4.904559 3.914386 34 H 1.081342 2.107774 3.395435 3.849162 3.427111 35 H 3.306529 2.183887 1.088531 2.159764 3.324204 36 H 3.478524 4.394356 4.396240 3.718903 2.719666 37 H 5.620016 6.449619 7.281586 7.661962 7.171524 38 H 7.199627 7.823526 8.373678 8.754010 8.433295 39 H 9.217525 9.671746 9.977997 10.340223 10.169302 40 H 8.331518 8.616932 8.311739 8.279244 8.236967 41 H 5.997379 6.450603 6.275805 6.165180 5.939905 42 H 4.302675 5.234419 5.254575 4.245460 2.946092 43 H 4.681992 5.872744 6.284486 5.531647 4.203662 21 22 23 24 25 21 C 0.000000 22 C 1.477245 0.000000 23 C 3.890012 2.424695 0.000000 24 C 3.615335 2.219686 1.365181 0.000000 25 C 4.863873 3.588240 2.539238 1.474589 0.000000 26 C 6.102664 4.727378 3.024336 2.507713 1.399354 27 C 7.282778 5.975585 4.406709 3.776976 2.419863 28 C 7.446781 6.306988 5.212049 4.269403 2.794938 29 C 6.477467 5.512144 4.953677 3.762120 2.419951 30 C 5.119035 4.128068 3.772813 2.484270 1.398544 31 C 8.822435 7.723024 6.622268 5.703204 4.228750 32 H 6.335117 7.344230 9.050100 9.480222 10.913733 33 H 5.012829 6.460045 8.788052 8.610936 9.787730 34 H 2.955904 3.079761 4.328190 4.707454 6.044089 35 H 4.916916 5.357957 6.827996 6.407795 7.115196 36 H 1.084766 2.124818 4.474681 3.906118 4.937097 37 H 4.931784 3.482984 1.079520 2.208567 2.944544 38 H 6.307097 4.853007 2.724850 2.737147 2.160387 39 H 8.228491 6.869870 5.065354 4.650505 3.402113 40 H 6.930905 6.143703 5.894721 4.629180 3.402339 41 H 4.456182 3.724900 4.038412 2.673246 2.143218 42 H 2.760369 4.149087 6.476701 6.206939 7.350180 43 H 3.056109 4.070741 6.034066 6.082080 7.353473 26 27 28 29 30 26 C 0.000000 27 C 1.383320 0.000000 28 C 2.406356 1.398420 0.000000 29 C 2.783111 2.420654 1.397380 0.000000 30 C 2.408784 2.783130 2.406332 1.384301 0.000000 31 C 3.717110 2.452574 1.433812 2.452814 3.718019 32 H 11.927888 13.249865 13.646816 12.779576 11.404801 33 H 11.075267 12.195594 12.176833 11.025476 9.777809 34 H 6.951924 8.229388 8.696857 7.998488 6.677227 35 H 8.184599 9.043117 8.964486 8.004282 7.025043 36 H 6.267813 7.326397 7.301427 6.202132 4.913316 37 H 2.912317 4.247984 5.289769 5.314805 4.315857 38 H 1.083703 2.128672 3.382115 3.866739 3.397265 39 H 2.144598 1.083733 2.154889 3.402397 3.866858 40 H 3.866966 3.402522 2.153804 1.083861 2.145812 41 H 3.386648 3.865612 3.390658 2.144083 1.082533 42 H 8.630128 9.737801 9.745119 8.638463 7.373130 43 H 8.478565 9.683161 9.906796 8.970512 7.657931 31 32 33 34 35 31 C 0.000000 32 H 15.057919 0.000000 33 H 13.463718 4.165759 0.000000 34 H 10.087730 5.612498 6.081994 0.000000 35 H 10.084215 8.055774 6.987708 4.187577 0.000000 36 H 8.615425 6.905346 4.886787 3.964933 5.169208 37 H 6.629224 9.735312 9.760632 5.037016 7.644348 38 H 4.579360 11.773837 11.296361 6.828281 8.515650 39 H 2.673219 14.054681 13.177699 8.998211 9.930678 40 H 2.673673 13.259128 11.199021 8.620680 8.196250 41 H 4.594155 10.785786 8.887853 6.295110 6.391573 42 H 11.047322 5.198203 2.576381 4.787852 6.241412 43 H 11.261518 4.796274 3.546988 4.770380 7.309551 36 37 38 39 40 36 H 0.000000 37 H 5.545404 0.000000 38 H 6.631422 2.243846 0.000000 39 H 8.330079 4.694800 2.451264 0.000000 40 H 6.510831 6.336617 4.950574 4.297233 0.000000 41 H 4.094504 4.789196 4.289468 4.949345 2.475968 42 H 2.497080 7.478868 8.880570 10.714653 8.884988 43 H 3.191452 6.906091 8.542659 10.567475 9.384828 41 42 43 41 H 0.000000 42 H 6.534857 0.000000 43 H 7.002395 1.775237 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3198154 0.0637399 0.0616083 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.1209661358 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-980.chk" B after Tr= 0.000018 -0.000015 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 555. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3428 1146. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 555. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2750 1228. Error on total polarization charges = 0.00951 SCF Done: E(RCAM-B3LYP) = -1754.11767142 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 -0.000001043 0.000000145 -0.000000458 2 9 0.000000543 0.000001958 -0.000000466 3 9 0.000001264 -0.000000228 0.000000664 4 8 -0.000000490 -0.000000056 -0.000000236 5 1 -0.000000487 -0.000000005 -0.000000154 6 7 0.000000813 -0.000000288 0.000000408 7 7 0.000000019 -0.000000192 0.000000094 8 7 0.000000384 -0.000000593 0.000000298 9 7 -0.000000238 -0.000000214 -0.000000073 10 7 -0.000000543 -0.000000364 -0.000000100 11 6 0.000000241 -0.000000170 0.000000177 12 6 0.000000855 -0.000000604 0.000000650 13 6 0.000000225 -0.000000757 0.000000338 14 6 -0.000000061 -0.000000269 0.000000146 15 6 0.000000486 0.000000366 0.000000028 16 6 0.000000390 0.000000903 -0.000000153 17 6 0.000000824 0.000001321 -0.000000150 18 6 0.000001313 0.000001272 0.000000078 19 6 0.000001644 0.000000820 0.000000365 20 6 0.000001246 0.000000138 0.000000394 21 6 0.000000139 -0.000000264 0.000000151 22 6 -0.000000346 -0.000000121 -0.000000119 23 6 -0.000001210 0.000000109 -0.000000531 24 6 -0.000000747 -0.000000081 -0.000000233 25 6 -0.000000692 -0.000000130 -0.000000224 26 6 -0.000001118 -0.000000015 -0.000000478 27 6 -0.000001107 -0.000000157 -0.000000434 28 6 -0.000000601 -0.000000274 -0.000000221 29 6 -0.000000143 -0.000000320 0.000000001 30 6 -0.000000223 -0.000000328 0.000000009 31 6 -0.000000594 -0.000000274 0.000000022 32 1 0.000000069 0.000000139 -0.000000032 33 1 0.000001245 -0.000000836 0.000000795 34 1 -0.000000149 0.000000994 -0.000000400 35 1 0.000001563 0.000001630 0.000000068 36 1 0.000000384 -0.000000625 0.000000371 37 1 -0.000001648 0.000000260 -0.000000751 38 1 -0.000001531 0.000000143 -0.000000670 39 1 -0.000001460 0.000000031 -0.000000592 40 1 0.000000213 -0.000000513 0.000000286 41 1 0.000000136 -0.000000410 0.000000211 42 1 0.000000610 -0.000000991 0.000000589 43 1 -0.000000178 -0.000001147 0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001958 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 0.000000362 RMS 0.000000074 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 46 DE= 3.09D-11 DEPred=-1.60D-11 R=-1.94D+00 Trust test=-1.94D+00 RLast= 5.74D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00027 0.00213 0.00282 0.00446 0.01017 Eigenvalues --- 0.01228 0.01470 0.01532 0.01544 0.01815 Eigenvalues --- 0.01859 0.01910 0.01984 0.02056 0.02103 Eigenvalues --- 0.02121 0.02169 0.02177 0.02206 0.02211 Eigenvalues --- 0.02221 0.02234 0.02247 0.02248 0.02404 Eigenvalues --- 0.02437 0.02523 0.02573 0.02608 0.02636 Eigenvalues --- 0.02875 0.03694 0.04878 0.05323 0.05643 Eigenvalues --- 0.05734 0.05911 0.06562 0.06628 0.07512 Eigenvalues --- 0.08226 0.08670 0.09271 0.10308 0.12477 Eigenvalues --- 0.13054 0.15368 0.15767 0.15874 0.15987 Eigenvalues --- 0.16001 0.16006 0.16021 0.16096 0.16247 Eigenvalues --- 0.16623 0.17748 0.19774 0.20468 0.21145 Eigenvalues --- 0.22039 0.22475 0.22892 0.22987 0.23990 Eigenvalues --- 0.24059 0.24295 0.24371 0.24530 0.24997 Eigenvalues --- 0.25167 0.25908 0.25998 0.27146 0.28362 Eigenvalues --- 0.29280 0.30304 0.30788 0.32004 0.32567 Eigenvalues --- 0.33248 0.33972 0.34433 0.35011 0.35112 Eigenvalues --- 0.35325 0.35342 0.35418 0.35426 0.35476 Eigenvalues --- 0.35549 0.35645 0.35771 0.35858 0.35989 Eigenvalues --- 0.36093 0.36634 0.36972 0.40757 0.42292 Eigenvalues --- 0.42761 0.44148 0.45059 0.46108 0.46561 Eigenvalues --- 0.46893 0.48062 0.48462 0.49489 0.50117 Eigenvalues --- 0.51030 0.51511 0.52504 0.52765 0.53807 Eigenvalues --- 0.56316 0.56406 0.58336 0.58943 0.60917 Eigenvalues --- 0.65120 0.67653 1.47249 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.69418083D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23110 0.76890 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001967 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29557 -0.00000 0.00000 0.00000 0.00000 3.29557 R2 3.24120 -0.00000 -0.00000 0.00000 0.00000 3.24120 R3 2.54029 0.00000 -0.00000 -0.00000 -0.00000 2.54029 R4 2.55829 -0.00000 0.00000 -0.00000 -0.00000 2.55829 R5 1.85474 -0.00000 -0.00000 0.00000 0.00000 1.85474 R6 2.60681 -0.00000 -0.00000 0.00000 0.00000 2.60681 R7 2.55792 0.00000 0.00000 -0.00000 -0.00000 2.55792 R8 2.49624 0.00000 -0.00000 -0.00000 -0.00000 2.49624 R9 2.56060 -0.00000 0.00000 -0.00000 -0.00000 2.56060 R10 2.49279 -0.00000 -0.00000 0.00000 0.00000 2.49279 R11 2.53195 -0.00000 0.00000 -0.00000 -0.00000 2.53195 R12 2.74691 -0.00000 -0.00000 0.00000 0.00000 2.74691 R13 2.45478 0.00000 -0.00000 -0.00000 -0.00000 2.45478 R14 2.60328 0.00000 0.00000 0.00000 0.00000 2.60328 R15 2.18724 -0.00000 0.00000 -0.00000 -0.00000 2.18724 R16 2.04198 0.00000 -0.00000 0.00000 0.00000 2.04198 R17 2.04068 -0.00000 -0.00000 0.00000 -0.00000 2.04068 R18 2.86518 -0.00000 0.00000 -0.00000 -0.00000 2.86518 R19 2.05082 -0.00000 -0.00000 0.00000 0.00000 2.05082 R20 2.06509 -0.00000 -0.00000 0.00000 0.00000 2.06509 R21 2.95841 -0.00000 0.00000 -0.00000 -0.00000 2.95841 R22 2.77473 0.00000 -0.00000 0.00000 0.00000 2.77473 R23 2.79624 -0.00000 -0.00000 0.00000 0.00000 2.79625 R24 2.77770 -0.00000 -0.00000 0.00000 0.00000 2.77770 R25 2.98461 -0.00000 -0.00000 -0.00000 -0.00000 2.98461 R26 2.53984 0.00000 0.00000 -0.00000 0.00000 2.53984 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73508 0.00000 -0.00000 0.00000 0.00000 2.73508 R29 2.54658 0.00000 0.00000 -0.00000 -0.00000 2.54658 R30 2.05703 0.00000 0.00000 -0.00000 -0.00000 2.05703 R31 2.51741 -0.00000 0.00000 -0.00000 -0.00000 2.51741 R32 2.79159 0.00000 0.00000 0.00000 0.00000 2.79159 R33 2.04991 -0.00000 0.00000 -0.00000 0.00000 2.04991 R34 2.57982 -0.00000 0.00000 -0.00000 -0.00000 2.57982 R35 2.04000 0.00000 0.00000 0.00000 0.00000 2.04000 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64440 0.00000 -0.00000 -0.00000 -0.00000 2.64440 R38 2.64287 -0.00000 -0.00000 -0.00000 -0.00000 2.64287 R39 2.61410 0.00000 0.00000 -0.00000 -0.00000 2.61410 R40 2.04790 -0.00000 -0.00000 0.00000 0.00000 2.04790 R41 2.64263 0.00000 0.00000 0.00000 0.00000 2.64263 R42 2.04796 0.00000 -0.00000 0.00000 0.00000 2.04796 R43 2.64066 0.00000 0.00000 -0.00000 -0.00000 2.64066 R44 2.70951 0.00000 0.00000 0.00000 0.00000 2.70951 R45 2.61595 0.00000 0.00000 -0.00000 -0.00000 2.61595 R46 2.04820 0.00000 -0.00000 0.00000 0.00000 2.04820 R47 2.04569 -0.00000 0.00000 0.00000 0.00000 2.04569 A1 1.55341 0.00000 -0.00000 0.00000 0.00000 1.55341 A2 1.86988 0.00000 0.00000 -0.00000 -0.00000 1.86988 A3 1.79670 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2.12049 A59 2.08852 0.00000 -0.00000 0.00000 0.00000 2.08852 A60 2.07417 0.00000 -0.00000 0.00000 0.00000 2.07417 A61 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A62 2.10133 -0.00000 -0.00000 -0.00000 -0.00000 2.10133 A63 2.07302 -0.00000 -0.00000 0.00000 0.00000 2.07302 A64 2.09050 -0.00000 -0.00000 0.00000 0.00000 2.09050 A65 2.09906 0.00000 0.00000 -0.00000 -0.00000 2.09906 A66 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A67 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A68 2.09401 -0.00000 -0.00000 0.00000 0.00000 2.09401 A69 2.09561 0.00000 0.00000 -0.00000 0.00000 2.09561 A70 2.09054 -0.00000 -0.00000 0.00000 0.00000 2.09054 A71 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A72 2.09943 0.00000 -0.00000 -0.00000 -0.00000 2.09943 A73 2.10875 0.00000 0.00000 -0.00000 -0.00000 2.10875 A74 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A75 2.09840 -0.00000 -0.00000 0.00000 -0.00000 2.09840 A76 3.14140 0.00000 -0.00000 -0.00000 -0.00000 3.14140 A77 3.14190 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-0.92609 D37 2.85383 -0.00000 0.00000 -0.00000 -0.00000 2.85383 D38 1.54548 0.00000 0.00000 -0.00000 -0.00000 1.54548 D39 -0.03978 -0.00000 -0.00000 0.00000 0.00000 -0.03978 D40 -2.56417 -0.00000 0.00000 0.00000 0.00000 -2.56417 D41 2.45156 -0.00000 -0.00000 0.00000 0.00000 2.45156 D42 -0.07284 -0.00000 0.00000 0.00000 0.00000 -0.07283 D43 0.09949 0.00000 0.00000 -0.00000 -0.00000 0.09949 D44 2.67134 0.00000 0.00000 -0.00000 -0.00000 2.67134 D45 -2.35967 0.00000 0.00000 -0.00000 -0.00000 -2.35967 D46 0.21218 0.00000 -0.00000 -0.00000 -0.00000 0.21218 D47 -2.85956 0.00000 0.00000 -0.00000 -0.00000 -2.85957 D48 0.29633 0.00000 0.00000 -0.00000 -0.00000 0.29633 D49 -0.26482 0.00000 0.00000 -0.00000 -0.00000 -0.26483 D50 2.89107 0.00000 0.00000 -0.00000 -0.00000 2.89107 D51 2.31201 0.00000 0.00000 -0.00001 -0.00000 2.31201 D52 -0.81528 0.00000 0.00000 -0.00000 -0.00000 -0.81528 D53 0.04439 -0.00000 -0.00000 0.00001 0.00000 0.04439 D54 3.04965 0.00000 -0.00000 0.00000 0.00000 3.04965 D55 -2.50707 0.00000 -0.00000 0.00001 0.00000 -2.50707 D56 0.49819 0.00000 -0.00000 0.00000 0.00000 0.49819 D57 1.20736 -0.00000 -0.00000 0.00001 0.00001 1.20737 D58 -2.07056 0.00000 -0.00000 0.00001 0.00000 -2.07056 D59 -0.21056 0.00000 -0.00000 0.00000 0.00000 -0.21055 D60 -2.56404 0.00000 -0.00000 0.00000 0.00000 -2.56404 D61 2.31460 0.00000 0.00000 0.00000 0.00000 2.31460 D62 -0.03889 0.00000 0.00000 -0.00000 0.00000 -0.03889 D63 3.13411 -0.00000 -0.00000 0.00000 0.00000 3.13411 D64 -0.20307 0.00000 -0.00000 0.00000 0.00000 -0.20306 D65 -0.02193 0.00000 -0.00000 -0.00000 -0.00000 -0.02193 D66 2.92408 0.00000 -0.00000 0.00000 -0.00000 2.92408 D67 -2.84461 -0.00000 -0.00000 0.00000 0.00000 -2.84461 D68 0.47833 0.00000 -0.00000 0.00000 0.00000 0.47833 D69 0.48858 -0.00000 -0.00000 0.00000 0.00000 0.48858 D70 -2.47167 -0.00000 -0.00000 0.00000 0.00000 -2.47167 D71 -0.26095 0.00000 0.00000 -0.00000 -0.00000 -0.26095 D72 2.68648 0.00000 0.00000 -0.00000 -0.00000 2.68648 D73 2.75805 0.00000 0.00000 -0.00001 -0.00000 2.75805 D74 -0.24238 0.00000 0.00000 -0.00000 -0.00000 -0.24238 D75 -0.09830 0.00000 0.00000 0.00001 0.00002 -0.09828 D76 3.01678 0.00000 0.00000 0.00001 0.00001 3.01679 D77 1.23909 0.00000 0.00000 0.00001 0.00001 1.23910 D78 -1.92903 0.00000 0.00000 0.00001 0.00001 -1.92901 D79 -2.69401 0.00000 0.00000 0.00001 0.00001 -2.69399 D80 0.42107 0.00000 0.00000 0.00001 0.00001 0.42108 D81 0.00583 -0.00000 0.00000 -0.00000 -0.00000 0.00583 D82 -3.13555 -0.00000 -0.00000 -0.00000 -0.00000 -3.13556 D83 3.14086 0.00000 0.00000 -0.00000 0.00000 3.14086 D84 -0.00052 0.00000 0.00000 -0.00000 0.00000 -0.00052 D85 -3.13421 0.00000 0.00002 -0.00001 0.00001 -3.13420 D86 0.00739 0.00000 0.00002 -0.00001 0.00001 0.00740 D87 0.00716 0.00000 0.00002 -0.00001 0.00001 0.00717 D88 -3.13442 0.00000 0.00002 -0.00001 0.00001 -3.13441 D89 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D90 0.00100 0.00000 0.00000 -0.00000 0.00000 0.00101 D91 0.00039 -0.00000 0.00000 -0.00000 0.00000 0.00039 D92 -3.14060 0.00000 0.00000 -0.00000 0.00000 -3.14060 D93 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D94 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 D95 -0.00008 -0.00000 -0.00000 0.00000 -0.00000 -0.00008 D96 -3.14157 0.00000 -0.00000 0.00000 -0.00000 -3.14157 D97 -0.00041 0.00000 -0.00000 0.00000 -0.00000 -0.00041 D98 3.14154 0.00000 0.00000 -0.00000 -0.00000 3.14154 D99 3.14059 0.00000 -0.00000 0.00000 -0.00000 3.14059 D100 -0.00064 -0.00000 -0.00000 0.00000 -0.00000 -0.00064 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D103 3.14134 -0.00000 -0.00000 0.00000 -0.00000 3.14134 D104 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D105 0.00020 -0.00000 0.00000 -0.00000 0.00000 0.00020 D106 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D107 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D108 -0.00037 -0.00000 -0.00000 0.00000 0.00000 -0.00037 D109 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D110 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D111 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D112 -0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.616785D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.719807 5.281687 7.311797 2 9 0 -1.128783 7.884190 3.770003 3 9 0 3.828353 9.716988 3.940562 4 8 0 3.138027 5.679889 4.877271 5 1 0 3.379416 5.430002 3.959337 6 7 0 5.331460 7.395633 0.972565 7 7 0 4.505883 5.995419 2.525093 8 7 0 5.001339 7.111091 3.113182 9 7 0 2.013795 7.548692 8.470635 10 7 0 -0.436403 9.368666 15.443535 11 6 0 4.724136 6.216570 1.243078 12 6 0 5.483701 7.931677 2.170229 13 6 0 4.931726 7.264491 4.556988 14 6 0 3.526733 6.991179 5.057113 15 6 0 2.378594 8.046070 4.916264 16 6 0 1.041243 7.522785 4.559604 17 6 0 0.086285 8.351876 4.104562 18 6 0 0.279122 9.783064 4.201082 19 6 0 1.554903 10.216802 4.184895 20 6 0 2.587706 9.397971 4.378470 21 6 0 3.032929 7.619426 6.288959 22 6 0 2.283437 6.931332 7.359959 23 6 0 1.079243 5.485995 8.889686 24 6 0 1.328111 6.745116 9.354873 25 6 0 0.941334 7.293274 10.668014 26 6 0 0.251698 6.520044 11.608604 27 6 0 -0.104806 7.048504 12.836289 28 6 0 0.226570 8.371418 13.145592 29 6 0 0.915434 9.153925 12.215098 30 6 0 1.266862 8.614878 10.989449 31 6 0 -0.140359 8.923379 14.417017 32 1 0 4.435261 5.502933 0.484856 33 1 0 5.925261 8.890691 2.397067 34 1 0 0.835678 6.468178 4.681454 35 1 0 -0.580278 10.402393 4.451609 36 1 0 3.638412 8.424920 6.690564 37 1 0 0.566416 4.672201 9.379699 38 1 0 -0.012427 5.492803 11.386287 39 1 0 -0.638846 6.441511 13.557980 40 1 0 1.172067 10.179237 12.455158 41 1 0 1.800333 9.214611 10.263083 42 1 0 5.272316 8.263578 4.809147 43 1 0 5.593309 6.530909 5.024291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.237537 0.000000 3 F 5.956768 5.287858 0.000000 4 O 2.845492 4.928555 4.201446 0.000000 5 H 3.743699 5.136413 4.310469 0.981486 0.000000 6 N 7.595964 7.056847 4.056726 4.796005 4.073695 7 N 5.584278 6.071796 4.038895 2.739221 1.909367 8 N 5.634140 6.213493 2.975088 2.938075 2.484487 9 N 2.562937 5.664300 5.340009 4.203401 5.167743 10 N 9.352957 11.787892 12.273054 11.748597 12.726364 11 C 6.835886 6.589610 4.509077 4.001391 3.131297 12 C 6.901092 6.803417 3.010248 4.230936 3.726567 13 C 4.672998 6.142731 2.759014 2.414726 2.476329 14 C 3.357223 4.912021 2.961030 1.379463 1.914180 15 C 3.716771 3.693483 2.417802 2.485371 2.959926 16 C 3.613521 2.337327 3.600795 2.809569 3.194857 17 C 4.730837 1.344266 3.986666 4.129132 4.404901 18 C 5.658137 2.402863 3.559394 5.046446 5.349711 19 C 5.844662 3.579859 2.340532 4.854817 5.127687 20 C 5.128494 4.058824 1.353788 3.791542 4.067831 21 C 2.869758 4.871868 3.247682 2.401190 3.215706 22 C 1.743940 5.043706 4.673214 2.908637 3.875485 23 C 1.715167 6.069422 7.067726 4.513940 5.440797 24 C 2.543464 6.206819 6.663183 4.945647 5.920235 25 C 3.989573 7.226142 7.711542 6.400091 7.377151 26 C 4.706530 8.075289 9.044987 7.372082 8.335592 27 C 6.080367 9.162120 10.085857 8.702587 9.672622 28 C 6.768262 9.485571 9.975770 9.169844 10.147888 29 C 6.299493 8.781269 8.790341 8.417395 9.385968 30 C 4.984019 7.641559 7.580416 7.033785 8.001799 31 C 8.197944 10.743175 11.231055 10.595980 11.573917 32 H 7.350494 6.886302 5.483475 4.583387 3.632099 33 H 7.407113 7.256551 2.731696 4.922331 4.571475 34 H 3.017971 2.587458 4.478817 2.441425 2.840751 35 H 6.300214 2.665857 4.490766 6.025697 6.375435 36 H 3.734553 5.616781 3.044344 3.327704 4.061553 37 H 2.444996 6.682759 8.103970 5.282090 6.153662 38 H 4.432457 8.060569 9.382652 7.233785 8.165055 39 H 6.776668 9.905850 11.098619 9.497343 10.454832 40 H 7.123215 9.273246 8.931287 9.029591 9.980310 41 H 4.917771 7.246367 6.658793 6.579563 7.520238 42 H 5.270223 6.495985 2.225279 3.351907 3.512036 43 H 4.668752 6.970733 3.800084 2.602740 2.692108 6 7 8 9 10 6 N 0.000000 7 N 2.247781 0.000000 8 N 2.184533 1.355009 0.000000 9 N 8.200694 6.631186 6.149733 0.000000 10 N 15.702550 14.236963 13.663941 7.611643 0.000000 11 C 1.353592 1.319130 2.091482 7.833139 15.434372 12 C 1.320954 2.197988 1.339849 7.202919 14.604562 13 C 3.609026 2.433204 1.453600 4.889962 12.319143 14 C 4.483766 2.891608 2.442890 3.775173 11.368230 15 C 4.969432 3.801082 3.317240 3.607494 10.977108 16 C 5.593656 4.298350 4.236034 4.030222 11.137803 17 C 6.183500 5.251710 5.165282 4.839730 11.396463 18 C 6.453625 5.917829 5.533742 5.121581 11.272819 19 C 5.704423 5.411404 4.761505 5.069217 11.464799 20 C 4.810170 4.323397 3.557583 4.527143 11.470909 21 C 5.796325 4.355879 3.770756 2.409013 9.944966 22 C 7.092590 5.402881 5.045237 1.299015 8.870306 23 C 9.187430 7.246338 7.168806 2.302978 7.766933 24 C 9.311985 7.570084 7.251569 1.377597 6.860636 25 C 10.643562 8.983184 8.578596 2.458431 5.386187 26 C 11.819305 10.044077 9.750929 3.742987 4.826471 27 C 13.054556 11.344082 10.982506 4.878277 3.505829 28 C 13.236112 11.694139 11.181954 5.072108 2.591250 29 C 12.206041 10.805724 10.183942 4.219500 3.506619 30 C 10.878671 9.433883 8.845523 2.835329 4.827855 31 C 14.595482 13.098792 12.549826 6.472218 1.157437 32 H 2.150196 2.100023 3.132844 8.591931 16.199971 33 H 2.148721 3.227014 2.129184 7.347704 14.522725 34 H 5.901533 4.282966 4.497283 4.112585 11.218440 35 H 7.489526 7.000136 6.616532 5.570044 11.041364 36 H 6.051559 4.899605 4.047392 2.564334 9.700993 37 H 10.040051 8.015980 8.055182 3.345968 7.735149 38 H 11.858478 9.959343 9.808210 4.102838 5.627018 39 H 13.962362 12.181618 11.889231 5.843238 3.487769 40 H 12.525932 11.279400 10.552221 4.848165 3.489211 41 H 10.104023 8.806798 8.111247 2.456364 5.644803 42 H 3.933978 3.308907 2.068321 4.953334 12.120268 43 H 4.151240 2.777631 2.083117 5.072089 12.368142 11 12 13 14 15 11 C 0.000000 12 C 2.092400 0.000000 13 C 3.481842 2.538982 0.000000 14 C 4.071935 3.612252 1.516190 0.000000 15 C 4.726619 4.146744 2.694147 1.565521 0.000000 16 C 5.125353 5.060804 3.899049 2.589938 1.479709 17 C 5.852973 5.748941 4.986522 3.820410 2.450931 18 C 6.420890 5.885546 5.302510 4.367424 2.817165 19 C 5.890686 4.971532 4.500836 3.879887 2.434224 20 C 4.951396 3.925956 3.174592 2.671138 1.469894 21 C 5.503553 4.802887 2.594443 1.468326 1.579390 22 C 6.624509 6.178647 3.870540 2.617722 2.687627 23 C 8.502329 8.398316 6.064400 4.790032 4.902079 24 C 8.809856 8.384270 6.022915 4.833759 4.743126 25 C 10.212653 9.656760 7.298541 6.185286 5.976206 26 C 11.293313 10.883451 8.496009 7.339609 7.186088 27 C 12.586235 12.073783 9.693303 8.585274 8.359976 28 C 12.905088 12.177414 9.855349 8.844186 8.512279 29 C 11.979962 11.102358 8.851397 7.920423 7.526032 30 C 10.615855 9.799344 7.525380 6.552559 6.200247 31 C 14.301845 13.512859 11.211518 10.236638 9.868085 32 H 1.080568 3.136638 4.464506 4.893447 5.507703 33 H 3.150447 1.079879 2.880433 4.054248 4.431544 34 H 5.196715 5.481989 4.174593 2.767025 2.219340 35 H 7.480146 6.934045 6.343479 5.373133 3.810917 36 H 5.977517 4.907323 2.751619 2.176293 2.208803 37 H 9.266947 9.315597 7.002460 5.729388 5.881261 38 H 11.218001 11.004148 8.615269 7.404676 7.355090 39 H 13.433874 13.014878 10.617270 9.482558 9.292943 40 H 12.410909 11.376357 9.220189 8.392809 7.927234 41 H 9.944715 8.983731 6.794713 5.918297 5.503485 42 H 4.148203 2.668095 1.085247 2.174292 2.903861 43 H 3.892536 3.181169 1.092797 2.117466 3.555527 16 17 18 19 20 16 C 0.000000 17 C 1.344024 0.000000 18 C 2.412100 1.447343 0.000000 19 C 2.768028 2.375130 1.347594 0.000000 20 C 2.437350 2.725151 2.347195 1.332155 0.000000 21 C 2.639474 3.740427 4.077256 3.654861 2.647908 22 C 3.120072 4.176486 4.704058 4.626674 3.881516 23 C 4.785349 5.665391 6.409993 6.688935 6.158741 24 C 4.866381 5.629350 6.073802 6.231590 5.778305 25 C 6.113536 6.703032 6.961234 7.138229 6.833641 26 C 7.163607 7.726164 8.094408 8.394988 8.124915 27 C 8.369102 8.830535 9.065981 9.361590 9.181738 28 C 8.666202 9.042140 9.055372 9.244675 9.137353 29 C 7.828348 8.192165 8.063818 8.125441 8.016782 30 C 6.525831 6.990322 6.958607 6.996505 6.786967 31 C 10.026287 10.330765 10.260621 10.451946 10.413453 32 H 5.674745 6.335010 7.028752 6.648857 5.809045 33 H 5.513743 6.107332 5.994138 4.904582 3.914405 34 H 1.081342 2.107775 3.395436 3.849161 3.427111 35 H 3.306529 2.183888 1.088531 2.159764 3.324205 36 H 3.478523 4.394355 4.396238 3.718902 2.719668 37 H 5.620018 6.449621 7.281589 7.661964 7.171528 38 H 7.199628 7.823526 8.373680 8.754013 8.433299 39 H 9.217516 9.671733 9.977984 10.340216 10.169302 40 H 8.331484 8.616880 8.311683 8.279205 8.236948 41 H 5.997346 6.450555 6.275754 6.165144 5.939887 42 H 4.302676 5.234421 5.254576 4.245460 2.946092 43 H 4.681992 5.872745 6.284487 5.531646 4.203662 21 22 23 24 25 21 C 0.000000 22 C 1.477245 0.000000 23 C 3.890013 2.424695 0.000000 24 C 3.615336 2.219686 1.365181 0.000000 25 C 4.863873 3.588240 2.539237 1.474589 0.000000 26 C 6.102664 4.727378 3.024335 2.507713 1.399354 27 C 7.282778 5.975585 4.406709 3.776976 2.419863 28 C 7.446782 6.306988 5.212049 4.269403 2.794938 29 C 6.477468 5.512144 4.953677 3.762120 2.419951 30 C 5.119035 4.128069 3.772813 2.484270 1.398544 31 C 8.822436 7.723024 6.622267 5.703204 4.228750 32 H 6.335115 7.344230 9.050100 9.480221 10.913732 33 H 5.012836 6.460052 8.788057 8.610944 9.787739 34 H 2.955903 3.079758 4.328189 4.707444 6.044075 35 H 4.916913 5.357951 6.827995 6.407779 7.115168 36 H 1.084766 2.124818 4.474680 3.906120 4.937100 37 H 4.931784 3.482985 1.079520 2.208567 2.944544 38 H 6.307097 4.853007 2.724850 2.737147 2.160387 39 H 8.228491 6.869870 5.065353 4.650505 3.402113 40 H 6.930906 6.143703 5.894721 4.629180 3.402339 41 H 4.456183 3.724900 4.038412 2.673246 2.143218 42 H 2.760368 4.149087 6.476699 6.206941 7.350185 43 H 3.056108 4.070741 6.034062 6.082083 7.353481 26 27 28 29 30 26 C 0.000000 27 C 1.383320 0.000000 28 C 2.406356 1.398420 0.000000 29 C 2.783111 2.420654 1.397380 0.000000 30 C 2.408784 2.783130 2.406332 1.384301 0.000000 31 C 3.717110 2.452574 1.433812 2.452814 3.718019 32 H 11.927887 13.249863 13.646813 12.779573 11.404798 33 H 11.075274 12.195602 12.176844 11.025489 9.777821 34 H 6.951915 8.229375 8.696836 7.998462 6.677203 35 H 8.184583 9.043091 8.964442 8.004224 7.024991 36 H 6.267815 7.326400 7.301432 6.202139 4.913323 37 H 2.912317 4.247984 5.289768 5.314805 4.315856 38 H 1.083703 2.128672 3.382115 3.866739 3.397265 39 H 2.144598 1.083733 2.154889 3.402397 3.866858 40 H 3.866966 3.402522 2.153804 1.083861 2.145812 41 H 3.386648 3.865612 3.390658 2.144083 1.082533 42 H 8.630130 9.737805 9.745127 8.638475 7.373141 43 H 8.478567 9.683167 9.906810 8.970531 7.657949 31 32 33 34 35 31 C 0.000000 32 H 15.057916 0.000000 33 H 13.463730 4.165759 0.000000 34 H 10.087707 5.612498 6.082011 0.000000 35 H 10.084164 8.055772 6.987734 4.187577 0.000000 36 H 8.615430 6.905345 4.886792 3.964932 5.169204 37 H 6.629224 9.735312 9.760637 5.037017 7.644350 38 H 4.579360 11.773836 11.296365 6.828281 8.515650 39 H 2.673219 14.054680 13.177707 8.998202 9.930660 40 H 2.673673 13.259125 11.199036 8.620649 8.196177 41 H 4.594155 10.785783 8.887867 6.295080 6.391508 42 H 11.047333 5.198202 2.576380 4.787852 6.241412 43 H 11.261534 4.796277 3.546981 4.770380 7.309550 36 37 38 39 40 36 H 0.000000 37 H 5.545404 0.000000 38 H 6.631422 2.243845 0.000000 39 H 8.330080 4.694799 2.451264 0.000000 40 H 6.510840 6.336616 4.950574 4.297233 0.000000 41 H 4.094513 4.789196 4.289469 4.949345 2.475968 42 H 2.497079 7.478866 8.880568 10.714655 8.885004 43 H 3.191452 6.906086 8.542653 10.567477 9.384853 41 42 43 41 H 0.000000 42 H 6.534872 0.000000 43 H 7.002419 1.775237 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3198160 0.0637400 0.0616083 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.1212405023 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-980.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= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2989. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3310 1209. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2989. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2333 1498. Error on total polarization charges = 0.00951 SCF Done: E(RCAM-B3LYP) = -1754.11767142 A.U. after 4 cycles NFock= 4 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 -0.000001056 0.000000070 -0.000000457 2 9 0.000000607 0.000001976 -0.000000456 3 9 0.000001459 -0.000000206 0.000000599 4 8 -0.000000508 -0.000000116 -0.000000300 5 1 -0.000000499 0.000000005 -0.000000158 6 7 0.000000797 -0.000000313 0.000000400 7 7 0.000000012 -0.000000244 0.000000086 8 7 0.000000366 -0.000000548 0.000000449 9 7 -0.000000244 -0.000000192 -0.000000009 10 7 -0.000000608 -0.000000202 0.000000259 11 6 0.000000266 -0.000000153 0.000000158 12 6 0.000000817 -0.000000593 0.000000534 13 6 0.000000261 -0.000000790 0.000000289 14 6 0.000000046 -0.000000137 0.000000137 15 6 0.000000385 0.000000153 -0.000000014 16 6 0.000000326 0.000000947 -0.000000163 17 6 0.000000810 0.000001309 -0.000000156 18 6 0.000001322 0.000001252 0.000000137 19 6 0.000001572 0.000000912 0.000000321 20 6 0.000001131 0.000000125 0.000000459 21 6 0.000000143 -0.000000275 0.000000212 22 6 -0.000000392 -0.000000133 -0.000000098 23 6 -0.000001250 0.000000129 -0.000000603 24 6 -0.000000697 -0.000000048 -0.000000244 25 6 -0.000000708 -0.000000121 -0.000000243 26 6 -0.000001174 -0.000000017 -0.000000504 27 6 -0.000001176 -0.000000073 -0.000000394 28 6 -0.000000590 -0.000000238 -0.000000173 29 6 -0.000000110 -0.000000344 0.000000087 30 6 -0.000000190 -0.000000336 0.000000031 31 6 -0.000000502 -0.000000514 -0.000000451 32 1 0.000000091 0.000000138 0.000000002 33 1 0.000001253 -0.000000816 0.000000833 34 1 -0.000000125 0.000001002 -0.000000401 35 1 0.000001585 0.000001604 0.000000056 36 1 0.000000408 -0.000000599 0.000000367 37 1 -0.000001637 0.000000269 -0.000000757 38 1 -0.000001579 0.000000176 -0.000000685 39 1 -0.000001502 0.000000052 -0.000000634 40 1 0.000000283 -0.000000557 0.000000304 41 1 0.000000198 -0.000000436 0.000000237 42 1 0.000000596 -0.000000975 0.000000599 43 1 -0.000000186 -0.000001145 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001976 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 0.000000389 RMS 0.000000043 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 47 DE= -4.46D-11 DEPred=-2.62D-11 R= 1.70D+00 Trust test= 1.70D+00 RLast= 5.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 0 1 1 1 0 1 0 Eigenvalues --- 0.00073 0.00117 0.00271 0.00368 0.01022 Eigenvalues --- 0.01243 0.01469 0.01522 0.01565 0.01816 Eigenvalues --- 0.01857 0.01907 0.01971 0.02065 0.02102 Eigenvalues --- 0.02121 0.02169 0.02177 0.02193 0.02209 Eigenvalues --- 0.02217 0.02234 0.02243 0.02259 0.02402 Eigenvalues --- 0.02442 0.02522 0.02569 0.02607 0.02640 Eigenvalues --- 0.02867 0.03674 0.04172 0.05300 0.05645 Eigenvalues --- 0.05695 0.05866 0.06559 0.06614 0.07510 Eigenvalues --- 0.08240 0.08554 0.09200 0.10037 0.12303 Eigenvalues --- 0.13038 0.14962 0.15671 0.15869 0.15979 Eigenvalues --- 0.16001 0.16003 0.16012 0.16026 0.16147 Eigenvalues --- 0.16543 0.17702 0.19774 0.20352 0.21071 Eigenvalues --- 0.22013 0.22352 0.22851 0.22935 0.23958 Eigenvalues --- 0.24054 0.24215 0.24311 0.24583 0.24996 Eigenvalues --- 0.25154 0.25819 0.25992 0.27030 0.27576 Eigenvalues --- 0.29080 0.30135 0.30544 0.31808 0.32557 Eigenvalues --- 0.33241 0.33967 0.34385 0.34990 0.35114 Eigenvalues --- 0.35298 0.35331 0.35401 0.35424 0.35475 Eigenvalues --- 0.35550 0.35634 0.35721 0.35852 0.35862 Eigenvalues --- 0.36002 0.36199 0.36950 0.40551 0.42278 Eigenvalues --- 0.42759 0.43606 0.44150 0.46058 0.46375 Eigenvalues --- 0.46818 0.47458 0.48299 0.49390 0.50060 Eigenvalues --- 0.50723 0.51289 0.52374 0.52825 0.53153 Eigenvalues --- 0.55276 0.56425 0.56879 0.58926 0.60691 Eigenvalues --- 0.65012 0.67400 1.33819 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.73413222D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.92119 0.07881 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001454 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29557 0.00000 -0.00000 0.00000 0.00000 3.29557 R2 3.24120 -0.00000 -0.00000 -0.00000 -0.00000 3.24120 R3 2.54029 -0.00000 0.00000 0.00000 0.00000 2.54029 R4 2.55829 0.00000 0.00000 0.00000 0.00000 2.55829 R5 1.85474 -0.00000 -0.00000 -0.00000 -0.00000 1.85474 R6 2.60681 0.00000 -0.00000 -0.00000 -0.00000 2.60681 R7 2.55792 0.00000 0.00000 0.00000 0.00000 2.55792 R8 2.49624 0.00000 0.00000 0.00000 0.00000 2.49624 R9 2.56060 -0.00000 0.00000 0.00000 0.00000 2.56060 R10 2.49279 -0.00000 -0.00000 -0.00000 -0.00000 2.49279 R11 2.53195 0.00000 0.00000 0.00000 0.00000 2.53195 R12 2.74691 -0.00000 -0.00000 -0.00000 -0.00000 2.74690 R13 2.45478 0.00000 0.00000 0.00000 0.00000 2.45478 R14 2.60328 -0.00000 -0.00000 -0.00000 -0.00000 2.60328 R15 2.18724 0.00000 0.00000 0.00000 0.00000 2.18724 R16 2.04198 -0.00000 -0.00000 -0.00000 -0.00000 2.04198 R17 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R18 2.86518 -0.00000 0.00000 0.00000 0.00000 2.86518 R19 2.05082 -0.00000 -0.00000 -0.00000 -0.00000 2.05082 R20 2.06509 -0.00000 -0.00000 0.00000 0.00000 2.06509 R21 2.95841 -0.00000 0.00000 0.00000 0.00000 2.95841 R22 2.77473 0.00000 -0.00000 -0.00000 -0.00000 2.77473 R23 2.79625 -0.00000 -0.00000 -0.00000 -0.00000 2.79624 R24 2.77770 -0.00000 -0.00000 -0.00000 -0.00000 2.77769 R25 2.98461 0.00000 0.00000 0.00000 0.00000 2.98462 R26 2.53984 -0.00000 -0.00000 0.00000 0.00000 2.53984 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73508 0.00000 -0.00000 -0.00000 -0.00000 2.73508 R29 2.54658 0.00000 0.00000 0.00000 0.00000 2.54659 R30 2.05703 -0.00000 0.00000 0.00000 0.00000 2.05703 R31 2.51741 0.00000 0.00000 0.00000 0.00000 2.51741 R32 2.79159 0.00000 -0.00000 -0.00000 -0.00000 2.79159 R33 2.04991 0.00000 -0.00000 0.00000 0.00000 2.04991 R34 2.57982 0.00000 0.00000 0.00000 0.00000 2.57982 R35 2.04000 -0.00000 -0.00000 -0.00000 -0.00000 2.04000 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64440 0.00000 0.00000 -0.00000 -0.00000 2.64440 R38 2.64287 0.00000 0.00000 -0.00000 -0.00000 2.64287 R39 2.61410 0.00000 0.00000 0.00000 0.00000 2.61410 R40 2.04790 -0.00000 -0.00000 -0.00000 -0.00000 2.04790 R41 2.64263 0.00000 -0.00000 -0.00000 -0.00000 2.64263 R42 2.04796 -0.00000 -0.00000 -0.00000 -0.00000 2.04796 R43 2.64066 0.00000 0.00000 0.00000 0.00000 2.64066 R44 2.70951 0.00000 -0.00000 -0.00000 -0.00000 2.70951 R45 2.61595 0.00000 0.00000 0.00000 0.00000 2.61595 R46 2.04820 -0.00000 -0.00000 -0.00000 -0.00000 2.04820 R47 2.04569 -0.00000 -0.00000 0.00000 0.00000 2.04569 A1 1.55341 -0.00000 -0.00000 -0.00000 -0.00000 1.55341 A2 1.86988 -0.00000 0.00000 0.00000 0.00000 1.86988 A3 1.79670 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2.68648 0.00000 0.00000 0.00000 0.00000 2.68649 D73 2.75805 0.00000 0.00000 0.00001 0.00001 2.75806 D74 -0.24238 0.00000 0.00000 0.00000 0.00000 -0.24238 D75 -0.09828 -0.00000 -0.00000 -0.00001 -0.00001 -0.09829 D76 3.01679 -0.00000 -0.00000 -0.00001 -0.00001 3.01678 D77 1.23910 -0.00000 -0.00000 -0.00000 -0.00001 1.23909 D78 -1.92901 -0.00000 -0.00000 -0.00000 -0.00000 -1.92902 D79 -2.69399 -0.00000 -0.00000 -0.00001 -0.00001 -2.69400 D80 0.42108 -0.00000 -0.00000 -0.00001 -0.00001 0.42107 D81 0.00583 0.00000 0.00000 0.00000 0.00000 0.00583 D82 -3.13556 0.00000 0.00000 0.00000 0.00000 -3.13555 D83 3.14086 0.00000 -0.00000 0.00000 -0.00000 3.14086 D84 -0.00052 0.00000 -0.00000 0.00000 0.00000 -0.00052 D85 -3.13420 -0.00000 -0.00000 0.00000 0.00000 -3.13420 D86 0.00740 -0.00000 -0.00000 0.00000 0.00000 0.00740 D87 0.00717 -0.00000 -0.00000 0.00000 0.00000 0.00718 D88 -3.13441 -0.00000 -0.00000 0.00000 0.00000 -3.13441 D89 -3.14119 -0.00000 -0.00000 -0.00000 -0.00000 -3.14119 D90 0.00101 -0.00000 -0.00000 0.00000 -0.00000 0.00101 D91 0.00039 0.00000 -0.00000 -0.00000 -0.00000 0.00039 D92 -3.14060 0.00000 -0.00000 0.00000 0.00000 -3.14059 D93 3.14150 0.00000 0.00000 0.00000 0.00000 3.14151 D94 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D95 -0.00008 0.00000 0.00000 -0.00000 0.00000 -0.00008 D96 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D98 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D99 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D100 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D103 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 D104 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D105 0.00020 0.00000 -0.00000 -0.00000 -0.00000 0.00020 D106 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D107 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D108 -0.00037 0.00000 -0.00000 -0.00000 -0.00000 -0.00037 D109 -0.00022 -0.00000 -0.00000 0.00000 0.00000 -0.00022 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D112 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.892398D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.719790 5.281691 7.311792 2 9 0 -1.128775 7.884187 3.769972 3 9 0 3.828360 9.716995 3.940585 4 8 0 3.138025 5.679891 4.877270 5 1 0 3.379427 5.430001 3.959341 6 7 0 5.331443 7.395637 0.972569 7 7 0 4.505907 5.995407 2.525105 8 7 0 5.001342 7.111091 3.113189 9 7 0 2.013790 7.548691 8.470635 10 7 0 -0.436380 9.368659 15.443546 11 6 0 4.724148 6.216560 1.243088 12 6 0 5.483678 7.931687 2.170231 13 6 0 4.931726 7.264492 4.556994 14 6 0 3.526731 6.991180 5.057115 15 6 0 2.378591 8.046072 4.916263 16 6 0 1.041244 7.522787 4.559595 17 6 0 0.086290 8.351876 4.104541 18 6 0 0.279125 9.783063 4.201057 19 6 0 1.554906 10.216806 4.184882 20 6 0 2.587706 9.397973 4.378472 21 6 0 3.032923 7.619427 6.288960 22 6 0 2.283429 6.931333 7.359958 23 6 0 1.079228 5.485999 8.889682 24 6 0 1.328103 6.745117 9.354873 25 6 0 0.941332 7.293274 10.668015 26 6 0 0.251697 6.520044 11.608607 27 6 0 -0.104800 7.048503 12.836294 28 6 0 0.226580 8.371415 13.145599 29 6 0 0.915443 9.153922 12.215104 30 6 0 1.266865 8.614876 10.989452 31 6 0 -0.140342 8.923374 14.417026 32 1 0 4.435286 5.502915 0.484869 33 1 0 5.925216 8.890711 2.397065 34 1 0 0.835678 6.468180 4.681447 35 1 0 -0.580280 10.402392 4.451569 36 1 0 3.638405 8.424921 6.690566 37 1 0 0.566397 4.672207 9.379693 38 1 0 -0.012431 5.492804 11.386289 39 1 0 -0.638839 6.441510 13.557986 40 1 0 1.172080 10.179233 12.455165 41 1 0 1.800335 9.214608 10.263086 42 1 0 5.272315 8.263580 4.809153 43 1 0 5.593307 6.530910 5.024298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.237537 0.000000 3 F 5.956763 5.287862 0.000000 4 O 2.845496 4.928550 4.201446 0.000000 5 H 3.743704 5.136416 4.310477 0.981486 0.000000 6 N 7.595956 7.056809 4.056732 4.795994 4.073684 7 N 5.584283 6.071806 4.038919 2.739222 1.909366 8 N 5.634142 6.213483 2.975097 2.938072 2.484481 9 N 2.562937 5.664319 5.339996 4.203402 5.167745 10 N 9.352957 11.787935 12.273039 11.748599 12.726366 11 C 6.835884 6.589600 4.509098 4.001385 3.131290 12 C 6.901085 6.803378 3.010241 4.230926 3.726556 13 C 4.673002 6.142727 2.759011 2.414726 2.476324 14 C 3.357224 4.912019 2.961028 1.379462 1.914181 15 C 3.716771 3.693481 2.417800 2.485372 2.959933 16 C 3.613519 2.337327 3.600797 2.809567 3.194864 17 C 4.730837 1.344266 3.986668 4.129128 4.404905 18 C 5.658140 2.402862 3.559394 5.046444 5.349715 19 C 5.844665 3.579861 2.340531 4.854818 5.127694 20 C 5.128492 4.058824 1.353788 3.791541 4.067837 21 C 2.869758 4.871871 3.247673 2.401189 3.215708 22 C 1.743940 5.043715 4.673204 2.908639 3.875488 23 C 1.715167 6.069433 7.067717 4.513943 5.440801 24 C 2.543465 6.206838 6.663171 4.945649 5.920238 25 C 3.989574 7.226169 7.711529 6.400093 7.377154 26 C 4.706531 8.075319 9.044975 7.372085 8.335596 27 C 6.080368 9.162155 10.085844 8.702590 9.672625 28 C 6.768262 9.485608 9.975755 9.169845 10.147891 29 C 6.299493 8.781304 8.790324 8.417396 9.385969 30 C 4.984019 7.641589 7.580400 7.033786 8.001801 31 C 8.197945 10.743215 11.231040 10.595981 11.573919 32 H 7.350492 6.886300 5.483502 4.583382 3.632094 33 H 7.407103 7.256497 2.731666 4.922318 4.571462 34 H 3.017967 2.587457 4.478820 2.441423 2.840759 35 H 6.300220 2.665854 4.490766 6.025696 6.375440 36 H 3.734555 5.616784 3.044329 3.327704 4.061553 37 H 2.444995 6.682769 8.103961 5.282093 6.153666 38 H 4.432458 8.060597 9.382643 7.233789 8.165060 39 H 6.776670 9.905885 11.098607 9.497346 10.454836 40 H 7.123215 9.273281 8.931269 9.029590 9.980311 41 H 4.917770 7.246394 6.658776 6.579563 7.520238 42 H 5.270227 6.495982 2.225271 3.351907 3.512033 43 H 4.668758 6.970730 3.800080 2.602741 2.692100 6 7 8 9 10 6 N 0.000000 7 N 2.247781 0.000000 8 N 2.184533 1.355009 0.000000 9 N 8.200686 6.631190 6.149731 0.000000 10 N 15.702541 14.236965 13.663936 7.611643 0.000000 11 C 1.353592 1.319130 2.091482 7.833138 15.434370 12 C 1.320954 2.197988 1.339849 7.202909 14.604550 13 C 3.609027 2.433202 1.453599 4.889960 12.319136 14 C 4.483758 2.891614 2.442889 3.775173 11.368228 15 C 4.969418 3.801097 3.317240 3.607497 10.977113 16 C 5.593633 4.298364 4.236031 4.030230 11.137819 17 C 6.183468 5.251722 5.165275 4.839747 11.396494 18 C 6.453593 5.917842 5.533735 5.121599 11.272854 19 C 5.704400 5.411422 4.761503 5.069229 11.464820 20 C 4.810158 4.323416 3.557585 4.527143 11.470912 21 C 5.796317 4.355884 3.770756 2.409013 9.944965 22 C 7.092581 5.402886 5.045237 1.299015 8.870306 23 C 9.187422 7.246342 7.168806 2.302978 7.766934 24 C 9.311977 7.570088 7.251568 1.377597 6.860636 25 C 10.643554 8.983187 8.578594 2.458431 5.386187 26 C 11.819297 10.044081 9.750928 3.742987 4.826471 27 C 13.054548 11.344085 10.982503 4.878277 3.505829 28 C 13.236103 11.694142 11.181950 5.072108 2.591250 29 C 12.206032 10.805727 10.183937 4.219499 3.506620 30 C 10.878662 9.433886 8.845520 2.835328 4.827855 31 C 14.595473 13.098795 12.549822 6.472218 1.157437 32 H 2.150196 2.100023 3.132844 8.591932 16.199973 33 H 2.148722 3.227014 2.129184 7.347688 14.522707 34 H 5.901513 4.282980 4.497280 4.112591 11.218453 35 H 7.489491 7.000148 6.616526 5.570072 11.041417 36 H 6.051553 4.899609 4.047391 2.564331 9.700988 37 H 10.040043 8.015983 8.055183 3.345967 7.735150 38 H 11.858471 9.959347 9.808209 4.102839 5.627018 39 H 13.962354 12.181621 11.889229 5.843238 3.487769 40 H 12.525922 11.279402 10.552216 4.848165 3.489211 41 H 10.104013 8.806800 8.111243 2.456363 5.644803 42 H 3.933980 3.308907 2.068321 4.953332 12.120260 43 H 4.151245 2.777620 2.083116 5.072086 12.368131 11 12 13 14 15 11 C 0.000000 12 C 2.092400 0.000000 13 C 3.481841 2.538983 0.000000 14 C 4.071934 3.612242 1.516190 0.000000 15 C 4.726622 4.146726 2.694149 1.565523 0.000000 16 C 5.125351 5.060778 3.899047 2.589937 1.479708 17 C 5.852966 5.748905 4.986519 3.820409 2.450930 18 C 6.420884 5.885509 5.302507 4.367424 2.817165 19 C 5.890689 4.971502 4.500837 3.879890 2.434227 20 C 4.951404 3.925937 3.174593 2.671138 1.469893 21 C 5.503553 4.802877 2.594443 1.468326 1.579390 22 C 6.624508 6.178638 3.870540 2.617722 2.687629 23 C 8.502326 8.398309 6.064402 4.790032 4.902079 24 C 8.809854 8.384260 6.022914 4.833759 4.743128 25 C 10.212652 9.656750 7.298538 6.185285 5.976210 26 C 11.293312 10.883441 8.496006 7.339609 7.186092 27 C 12.586234 12.073773 9.693300 8.585274 8.359981 28 C 12.905087 12.177403 9.855344 8.844185 8.512284 29 C 11.979960 11.102346 8.851391 7.920421 7.526036 30 C 10.615853 9.799333 7.525375 6.552557 6.200251 31 C 14.301844 13.512847 11.211512 10.236637 9.868090 32 H 1.080568 3.136638 4.464505 4.893448 5.507712 33 H 3.150447 1.079879 2.880434 4.054234 4.431514 34 H 5.196713 5.481967 4.174591 2.767025 2.219339 35 H 7.480139 6.934008 6.343479 5.373136 3.810918 36 H 5.977517 4.907316 2.751619 2.176292 2.208803 37 H 9.266944 9.315589 7.002462 5.729389 5.881261 38 H 11.218000 11.004140 8.615268 7.404677 7.355094 39 H 13.433872 13.014869 10.617267 9.482558 9.292948 40 H 12.410908 11.376344 9.220182 8.392807 7.927238 41 H 9.944714 8.983719 6.794707 5.918294 5.503488 42 H 4.148204 2.668097 1.085247 2.174292 2.903862 43 H 3.892532 3.181178 1.092797 2.117466 3.555529 16 17 18 19 20 16 C 0.000000 17 C 1.344024 0.000000 18 C 2.412100 1.447342 0.000000 19 C 2.768031 2.375132 1.347595 0.000000 20 C 2.437350 2.725150 2.347193 1.332156 0.000000 21 C 2.639475 3.740430 4.077262 3.654867 2.647907 22 C 3.120076 4.176494 4.704068 4.626682 3.881515 23 C 4.785353 5.665400 6.410003 6.688942 6.158739 24 C 4.866389 5.629366 6.073820 6.231602 5.778305 25 C 6.113547 6.703054 6.961258 7.138244 6.833642 26 C 7.163619 7.726188 8.094433 8.395004 8.124916 27 C 8.369116 8.830561 9.066010 9.361607 9.181741 28 C 8.666217 9.042168 9.055404 9.244693 9.137355 29 C 7.828361 8.192192 8.063849 8.125460 8.016784 30 C 6.525843 6.990346 6.958635 6.996522 6.786967 31 C 10.026302 10.330795 10.260655 10.451966 10.413456 32 H 5.674750 6.335011 7.028755 6.648869 5.809060 33 H 5.513704 6.107281 5.994083 4.904531 3.914366 34 H 1.081342 2.107774 3.395435 3.849164 3.427111 35 H 3.306529 2.183886 1.088531 2.159764 3.324204 36 H 3.478524 4.394358 4.396245 3.718907 2.719666 37 H 5.620021 6.449628 7.281597 7.661970 7.171525 38 H 7.199640 7.823548 8.373702 8.754028 8.433301 39 H 9.217531 9.671760 9.978013 10.340234 10.169304 40 H 8.331498 8.616908 8.311716 8.279224 8.236950 41 H 5.997357 6.450577 6.275780 6.165159 5.939887 42 H 4.302675 5.234418 5.254575 4.245460 2.946092 43 H 4.681991 5.872743 6.284485 5.531648 4.203663 21 22 23 24 25 21 C 0.000000 22 C 1.477245 0.000000 23 C 3.890012 2.424695 0.000000 24 C 3.615335 2.219686 1.365181 0.000000 25 C 4.863873 3.588240 2.539238 1.474589 0.000000 26 C 6.102664 4.727378 3.024336 2.507713 1.399354 27 C 7.282778 5.975585 4.406710 3.776976 2.419863 28 C 7.446781 6.306988 5.212050 4.269403 2.794938 29 C 6.477467 5.512143 4.953677 3.762120 2.419951 30 C 5.119034 4.128068 3.772813 2.484270 1.398544 31 C 8.822435 7.723024 6.622268 5.703204 4.228750 32 H 6.335117 7.344230 9.050099 9.480222 10.913733 33 H 5.012820 6.460038 8.788045 8.610929 9.787723 34 H 2.955902 3.079759 4.328191 4.707450 6.044083 35 H 4.916923 5.357967 6.828011 6.407806 7.115204 36 H 1.084766 2.124818 4.474680 3.906118 4.937097 37 H 4.931784 3.482984 1.079520 2.208567 2.944544 38 H 6.307097 4.853007 2.724851 2.737147 2.160387 39 H 8.228491 6.869871 5.065355 4.650505 3.402113 40 H 6.930904 6.143703 5.894721 4.629180 3.402339 41 H 4.456182 3.724900 4.038411 2.673245 2.143218 42 H 2.760368 4.149087 6.476700 6.206939 7.350182 43 H 3.056109 4.070742 6.034064 6.082082 7.353476 26 27 28 29 30 26 C 0.000000 27 C 1.383320 0.000000 28 C 2.406356 1.398420 0.000000 29 C 2.783111 2.420653 1.397380 0.000000 30 C 2.408783 2.783130 2.406332 1.384301 0.000000 31 C 3.717110 2.452574 1.433812 2.452814 3.718019 32 H 11.927888 13.249865 13.646815 12.779575 11.404800 33 H 11.075260 12.195586 12.176826 11.025470 9.777803 34 H 6.951925 8.229387 8.696848 7.998472 6.677212 35 H 8.184620 9.043134 8.964489 8.004270 7.025032 36 H 6.267812 7.326396 7.301428 6.202135 4.913319 37 H 2.912318 4.247985 5.289769 5.314805 4.315856 38 H 1.083703 2.128672 3.382115 3.866739 3.397265 39 H 2.144598 1.083733 2.154889 3.402397 3.866858 40 H 3.866966 3.402521 2.153804 1.083861 2.145812 41 H 3.386648 3.865612 3.390658 2.144083 1.082533 42 H 8.630127 9.737801 9.745121 8.638469 7.373136 43 H 8.478563 9.683161 9.906802 8.970523 7.657942 31 32 33 34 35 31 C 0.000000 32 H 15.057918 0.000000 33 H 13.463711 4.165759 0.000000 34 H 10.087720 5.612502 6.081978 0.000000 35 H 10.084215 8.055773 6.987677 4.187577 0.000000 36 H 8.615426 6.905347 4.886780 3.964931 5.169216 37 H 6.629225 9.735310 9.760626 5.037018 7.644364 38 H 4.579360 11.773837 11.296352 6.828291 8.515683 39 H 2.673219 14.054682 13.177692 8.998214 9.930702 40 H 2.673673 13.259127 11.199016 8.620660 8.196226 41 H 4.594156 10.785785 8.887847 6.295088 6.391548 42 H 11.047325 5.198203 2.576382 4.787851 6.241413 43 H 11.261525 4.796270 3.546996 4.770379 7.309552 36 37 38 39 40 36 H 0.000000 37 H 5.545403 0.000000 38 H 6.631420 2.243847 0.000000 39 H 8.330077 4.694801 2.451264 0.000000 40 H 6.510835 6.336617 4.950574 4.297233 0.000000 41 H 4.094509 4.789196 4.289468 4.949345 2.475968 42 H 2.497080 7.478867 8.880566 10.714651 8.884996 43 H 3.191452 6.906089 8.542651 10.567471 9.384843 41 42 43 41 H 0.000000 42 H 6.534866 0.000000 43 H 7.002411 1.775237 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3198155 0.0637400 0.0616083 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.1210387020 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-980.chk" B after Tr= -0.000017 0.000012 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1498. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 3209 3083. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2644. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 2479 2405. Error on total polarization charges = 0.00951 SCF Done: E(RCAM-B3LYP) = -1754.11767142 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000981 0.000000293 -0.000000473 2 9 0.000000646 0.000002012 -0.000000439 3 9 0.000001172 -0.000000253 0.000000662 4 8 -0.000000545 -0.000000142 0.000000059 5 1 -0.000000500 -0.000000018 -0.000000314 6 7 0.000000824 -0.000000419 0.000000696 7 7 -0.000000181 -0.000000259 0.000000052 8 7 0.000000252 -0.000000508 0.000000187 9 7 -0.000000179 -0.000000228 -0.000000172 10 7 -0.000000554 -0.000000311 -0.000000013 11 6 0.000000359 -0.000000019 -0.000000021 12 6 0.000001067 -0.000000587 0.000000518 13 6 0.000000312 -0.000000837 0.000000563 14 6 -0.000000059 -0.000000087 0.000000135 15 6 0.000000711 0.000000204 0.000000186 16 6 0.000000350 0.000000793 -0.000000194 17 6 0.000000593 0.000001447 -0.000000227 18 6 0.000001360 0.000001449 0.000000040 19 6 0.000001503 0.000000316 0.000000491 20 6 0.000001391 0.000000571 0.000000216 21 6 0.000000092 -0.000000281 0.000000169 22 6 -0.000000338 -0.000000017 -0.000000205 23 6 -0.000001278 0.000000001 -0.000000373 24 6 -0.000000789 -0.000000167 -0.000000321 25 6 -0.000000732 -0.000000202 -0.000000243 26 6 -0.000001246 -0.000000046 -0.000000275 27 6 -0.000001099 -0.000000076 -0.000000573 28 6 -0.000000576 -0.000000155 -0.000000163 29 6 -0.000000154 -0.000000536 0.000000054 30 6 -0.000000159 -0.000000047 0.000000150 31 6 -0.000000531 -0.000000439 -0.000000286 32 1 0.000000042 0.000000147 -0.000000016 33 1 0.000001241 -0.000000885 0.000000750 34 1 -0.000000144 0.000000930 -0.000000386 35 1 0.000001585 0.000001619 0.000000113 36 1 0.000000381 -0.000000668 0.000000315 37 1 -0.000001655 0.000000258 -0.000000735 38 1 -0.000001577 0.000000146 -0.000000709 39 1 -0.000001519 0.000000026 -0.000000644 40 1 0.000000286 -0.000000521 0.000000279 41 1 0.000000193 -0.000000434 0.000000255 42 1 0.000000633 -0.000000973 0.000000566 43 1 -0.000000195 -0.000001100 0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002012 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 0.000000298 RMS 0.000000076 Search for a local minimum. Step number 48 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 48 DE= 3.82D-11 DEPred=-5.89D-12 R=-6.48D+00 Trust test=-6.48D+00 RLast= 8.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00073 0.00157 0.00210 0.00396 0.01030 Eigenvalues --- 0.01260 0.01470 0.01531 0.01563 0.01816 Eigenvalues --- 0.01859 0.01906 0.01975 0.02059 0.02102 Eigenvalues --- 0.02121 0.02169 0.02177 0.02204 0.02209 Eigenvalues --- 0.02218 0.02234 0.02244 0.02253 0.02406 Eigenvalues --- 0.02434 0.02524 0.02570 0.02606 0.02649 Eigenvalues --- 0.02861 0.03687 0.04300 0.05282 0.05660 Eigenvalues --- 0.05720 0.05872 0.06579 0.06643 0.07521 Eigenvalues --- 0.08345 0.08510 0.09196 0.10350 0.12493 Eigenvalues --- 0.12888 0.15063 0.15702 0.15866 0.15970 Eigenvalues --- 0.15996 0.16001 0.16008 0.16025 0.16168 Eigenvalues --- 0.16554 0.17732 0.19794 0.20445 0.21117 Eigenvalues --- 0.22029 0.22381 0.22811 0.22944 0.23986 Eigenvalues --- 0.24049 0.24177 0.24306 0.24563 0.24995 Eigenvalues --- 0.25185 0.25773 0.26014 0.27025 0.27643 Eigenvalues --- 0.28982 0.30081 0.30494 0.31929 0.32582 Eigenvalues --- 0.33235 0.33908 0.34369 0.35001 0.35117 Eigenvalues --- 0.35301 0.35340 0.35421 0.35427 0.35473 Eigenvalues --- 0.35548 0.35629 0.35766 0.35858 0.35936 Eigenvalues --- 0.36005 0.36255 0.36958 0.40533 0.42280 Eigenvalues --- 0.42760 0.44101 0.44385 0.46082 0.46272 Eigenvalues --- 0.46881 0.47743 0.48348 0.49380 0.49981 Eigenvalues --- 0.50876 0.51117 0.52499 0.52807 0.53520 Eigenvalues --- 0.55137 0.56430 0.57086 0.58931 0.60783 Eigenvalues --- 0.65013 0.67465 1.30277 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-7.13066396D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.31222562D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004700 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29557 -0.00000 0.00000 0.00000 0.00000 3.29557 R2 3.24120 0.00000 0.00000 0.00000 0.00000 3.24120 R3 2.54029 -0.00000 0.00000 -0.00000 -0.00000 2.54029 R4 2.55829 -0.00000 0.00000 -0.00000 -0.00000 2.55829 R5 1.85474 0.00000 0.00000 0.00000 0.00000 1.85474 R6 2.60681 0.00000 0.00000 0.00000 0.00000 2.60681 R7 2.55792 -0.00000 0.00000 -0.00000 -0.00000 2.55792 R8 2.49624 -0.00000 0.00000 -0.00000 -0.00000 2.49624 R9 2.56060 0.00000 0.00000 -0.00000 -0.00000 2.56060 R10 2.49279 0.00000 0.00000 0.00000 0.00000 2.49279 R11 2.53195 0.00000 0.00000 -0.00000 -0.00000 2.53195 R12 2.74690 0.00000 0.00000 0.00000 0.00000 2.74691 R13 2.45478 -0.00000 0.00000 -0.00000 -0.00000 2.45478 R14 2.60328 0.00000 0.00000 0.00000 0.00000 2.60328 R15 2.18724 0.00000 0.00000 0.00000 0.00000 2.18724 R16 2.04198 0.00000 0.00000 0.00000 0.00000 2.04198 R17 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R18 2.86518 0.00000 0.00000 0.00000 0.00000 2.86518 R19 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R20 2.06509 -0.00000 0.00000 -0.00000 -0.00000 2.06509 R21 2.95841 -0.00000 0.00000 -0.00001 -0.00001 2.95840 R22 2.77473 -0.00000 0.00000 0.00000 0.00000 2.77473 R23 2.79624 0.00000 0.00000 0.00000 0.00000 2.79625 R24 2.77769 0.00000 0.00000 0.00000 0.00000 2.77770 R25 2.98462 -0.00000 0.00000 -0.00000 -0.00000 2.98461 R26 2.53984 0.00000 0.00000 -0.00000 -0.00000 2.53984 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73508 -0.00000 0.00000 0.00000 0.00000 2.73508 R29 2.54659 -0.00000 0.00000 -0.00000 -0.00000 2.54658 R30 2.05703 0.00000 0.00000 -0.00000 -0.00000 2.05702 R31 2.51741 -0.00000 0.00000 -0.00000 -0.00000 2.51741 R32 2.79159 -0.00000 0.00000 0.00000 0.00000 2.79159 R33 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R34 2.57982 -0.00000 0.00000 -0.00000 -0.00000 2.57982 R35 2.04000 0.00000 0.00000 0.00000 0.00000 2.04000 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R38 2.64287 0.00000 0.00000 0.00000 0.00000 2.64287 R39 2.61410 -0.00000 0.00000 -0.00000 -0.00000 2.61410 R40 2.04790 0.00000 0.00000 -0.00000 -0.00000 2.04790 R41 2.64263 0.00000 0.00000 -0.00000 -0.00000 2.64263 R42 2.04796 0.00000 0.00000 -0.00000 -0.00000 2.04796 R43 2.64066 -0.00000 0.00000 -0.00000 -0.00000 2.64066 R44 2.70951 -0.00000 0.00000 -0.00000 -0.00000 2.70951 R45 2.61595 -0.00000 0.00000 -0.00000 -0.00000 2.61595 R46 2.04820 0.00000 0.00000 -0.00000 -0.00000 2.04820 R47 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 A1 1.55341 0.00000 0.00000 0.00000 0.00000 1.55341 A2 1.86988 -0.00000 0.00000 -0.00000 -0.00000 1.86988 A3 1.79670 0.00000 0.00000 0.00000 0.00000 1.79670 A4 1.79596 -0.00000 0.00000 0.00000 0.00000 1.79596 A5 1.90759 -0.00000 0.00000 -0.00000 -0.00000 1.90759 A6 2.09493 0.00000 0.00000 0.00000 0.00000 2.09494 A7 2.28055 -0.00000 0.00000 -0.00000 -0.00000 2.28054 A8 1.95509 0.00000 0.00000 0.00000 0.00000 1.95509 A9 1.99818 -0.00000 0.00000 -0.00000 -0.00000 1.99818 A10 2.15915 0.00000 0.00000 0.00000 0.00000 2.15915 A11 2.12586 0.00000 0.00000 -0.00000 -0.00000 2.12586 A12 1.92630 -0.00000 0.00000 0.00000 0.00000 1.92630 A13 2.21175 -0.00000 0.00000 0.00000 0.00000 2.21175 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A16 1.88905 -0.00000 0.00000 -0.00000 -0.00000 1.88905 A17 1.90171 0.00000 0.00000 0.00000 0.00000 1.90171 A18 1.96073 0.00000 0.00000 -0.00000 -0.00000 1.96073 A19 1.87438 -0.00000 0.00000 -0.00000 -0.00000 1.87438 A20 1.90566 0.00000 0.00000 -0.00000 -0.00000 1.90566 A21 1.97085 -0.00000 0.00000 0.00000 0.00000 1.97085 A22 2.00660 -0.00000 0.00000 0.00000 0.00000 2.00661 A23 2.00571 -0.00000 0.00000 0.00000 0.00000 2.00571 A24 2.12758 0.00000 0.00000 -0.00000 -0.00000 2.12758 A25 2.10743 0.00000 0.00000 -0.00000 -0.00000 2.10742 A26 2.03334 -0.00000 0.00000 0.00000 0.00000 2.03334 A27 2.15115 0.00000 0.00000 0.00000 0.00000 2.15115 A28 1.94512 -0.00000 0.00000 -0.00000 -0.00000 1.94512 A29 2.08105 -0.00000 0.00000 -0.00001 -0.00001 2.08105 A30 2.10308 0.00000 0.00000 0.00001 0.00001 2.10308 A31 2.10090 0.00000 0.00000 0.00000 0.00000 2.10090 A32 2.08237 -0.00000 0.00000 -0.00000 -0.00000 2.08237 A33 2.09983 -0.00000 0.00000 0.00000 0.00000 2.09983 A34 2.10817 0.00000 0.00000 0.00000 0.00000 2.10817 A35 2.07266 0.00000 0.00000 -0.00000 -0.00000 2.07266 A36 2.08603 -0.00000 0.00000 -0.00000 -0.00000 2.08603 A37 2.03041 -0.00000 0.00000 -0.00001 -0.00001 2.03041 A38 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A39 2.17374 0.00000 0.00000 0.00000 0.00000 2.17374 A40 2.13458 0.00000 0.00000 0.00001 0.00001 2.13459 A41 2.05494 0.00000 0.00000 0.00000 0.00000 2.05495 A42 2.11606 0.00000 0.00000 0.00000 0.00000 2.11606 A43 2.10389 -0.00000 0.00000 -0.00001 -0.00001 2.10388 A44 2.18899 -0.00000 0.00000 -0.00000 -0.00000 2.18899 A45 2.02706 0.00000 0.00000 0.00000 0.00000 2.02706 A46 2.14808 -0.00000 0.00000 -0.00000 -0.00000 2.14807 A47 1.93096 0.00000 0.00000 0.00000 0.00000 1.93097 A48 1.93977 0.00000 0.00000 0.00000 0.00000 1.93977 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19514 -0.00000 0.00000 -0.00000 -0.00000 2.19514 A51 2.09882 0.00000 0.00000 0.00000 0.00000 2.09882 A52 1.93399 -0.00000 0.00000 -0.00000 -0.00000 1.93399 A53 2.10042 0.00000 0.00000 0.00000 0.00000 2.10042 A54 2.24876 0.00000 0.00000 -0.00000 -0.00000 2.24876 A55 1.99327 0.00000 0.00000 0.00000 0.00000 1.99327 A56 2.07751 0.00000 0.00000 0.00000 0.00000 2.07751 A57 2.21240 -0.00000 0.00000 -0.00000 -0.00000 2.21240 A58 2.12049 -0.00000 0.00000 -0.00000 -0.00000 2.12049 A59 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A60 2.07417 0.00000 0.00000 0.00000 0.00000 2.07417 A61 2.10884 -0.00000 0.00000 -0.00000 -0.00000 2.10884 A62 2.10133 0.00000 0.00000 -0.00000 -0.00000 2.10133 A63 2.07302 0.00000 0.00000 0.00000 0.00000 2.07302 A64 2.09050 0.00000 0.00000 -0.00000 -0.00000 2.09050 A65 2.09906 -0.00000 0.00000 -0.00000 -0.00000 2.09906 A66 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A67 2.09356 0.00000 0.00000 0.00000 0.00000 2.09357 A68 2.09401 -0.00000 0.00000 -0.00000 -0.00000 2.09401 A69 2.09561 -0.00000 0.00000 -0.00000 -0.00000 2.09561 A70 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A71 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A72 2.09943 -0.00000 0.00000 -0.00000 -0.00000 2.09943 A73 2.10875 -0.00000 0.00000 -0.00000 -0.00000 2.10875 A74 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A75 2.09840 0.00000 0.00000 0.00000 0.00000 2.09840 A76 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 A77 3.14190 -0.00000 0.00000 -0.00000 -0.00000 3.14190 D1 0.00965 -0.00000 0.00000 -0.00000 -0.00000 0.00965 D2 3.12617 -0.00000 0.00000 -0.00000 -0.00000 3.12617 D3 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00834 D4 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D5 -0.81250 -0.00000 0.00000 -0.00002 -0.00002 -0.81252 D6 1.73711 0.00000 0.00000 -0.00002 -0.00002 1.73709 D7 2.95830 -0.00000 0.00000 -0.00002 -0.00002 2.95828 D8 -0.00830 -0.00000 0.00000 0.00000 0.00000 -0.00830 D9 3.13388 -0.00000 0.00000 -0.00000 -0.00000 3.13388 D10 0.00790 0.00000 0.00000 -0.00000 -0.00000 0.00790 D11 -3.13075 -0.00000 0.00000 -0.00000 -0.00000 -3.13075 D12 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D13 3.12682 0.00000 0.00000 0.00001 0.00001 3.12683 D14 0.00520 0.00000 0.00000 0.00000 0.00000 0.00520 D15 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 D16 -0.00531 -0.00000 0.00000 0.00000 0.00000 -0.00531 D17 3.13347 0.00000 0.00000 0.00000 0.00000 3.13347 D18 -3.12995 -0.00000 0.00000 -0.00001 -0.00001 -3.12996 D19 0.00883 -0.00000 0.00000 -0.00001 -0.00001 0.00882 D20 -0.87256 0.00000 0.00000 0.00004 0.00004 -0.87252 D21 -3.02819 0.00000 0.00000 0.00004 0.00004 -3.02814 D22 1.18464 0.00000 0.00000 0.00004 0.00004 1.18468 D23 2.25055 0.00000 0.00000 0.00006 0.00006 2.25061 D24 0.09492 0.00000 0.00000 0.00006 0.00006 0.09498 D25 -1.97544 0.00000 0.00000 0.00006 0.00006 -1.97538 D26 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D27 -3.12616 -0.00000 0.00000 0.00000 0.00000 -3.12616 D28 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D29 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14032 D30 1.14774 0.00000 0.00000 0.00000 0.00000 1.14774 D31 -1.35553 0.00000 0.00000 -0.00000 -0.00000 -1.35553 D32 -2.66388 -0.00000 0.00000 -0.00000 -0.00000 -2.66388 D33 -3.02174 0.00000 0.00000 -0.00000 -0.00000 -3.02174 D34 0.75818 0.00000 0.00000 -0.00000 -0.00000 0.75818 D35 -0.55017 -0.00000 0.00000 -0.00000 -0.00000 -0.55017 D36 -0.92609 0.00000 0.00000 -0.00000 -0.00000 -0.92609 D37 2.85383 0.00000 0.00000 -0.00001 -0.00001 2.85382 D38 1.54548 -0.00000 0.00000 -0.00000 -0.00000 1.54548 D39 -0.03978 -0.00000 0.00000 0.00001 0.00001 -0.03977 D40 -2.56417 -0.00000 0.00000 0.00001 0.00001 -2.56416 D41 2.45156 0.00000 0.00000 0.00001 0.00001 2.45157 D42 -0.07284 0.00000 0.00000 0.00001 0.00001 -0.07282 D43 0.09949 0.00000 0.00000 -0.00001 -0.00001 0.09948 D44 2.67135 0.00000 0.00000 -0.00001 -0.00001 2.67134 D45 -2.35967 0.00000 0.00000 -0.00001 -0.00001 -2.35968 D46 0.21218 0.00000 0.00000 -0.00000 -0.00000 0.21218 D47 -2.85956 -0.00000 0.00000 -0.00001 -0.00001 -2.85957 D48 0.29634 -0.00000 0.00000 -0.00001 -0.00001 0.29633 D49 -0.26482 -0.00000 0.00000 -0.00001 -0.00001 -0.26483 D50 2.89108 0.00000 0.00000 -0.00001 -0.00001 2.89107 D51 2.31202 -0.00000 0.00000 -0.00002 -0.00002 2.31200 D52 -0.81527 0.00000 0.00000 -0.00001 -0.00001 -0.81528 D53 0.04438 -0.00000 0.00000 0.00002 0.00002 0.04441 D54 3.04964 -0.00000 0.00000 0.00002 0.00002 3.04966 D55 -2.50708 0.00000 0.00000 0.00002 0.00002 -2.50705 D56 0.49818 0.00000 0.00000 0.00002 0.00002 0.49820 D57 1.20735 0.00000 0.00000 0.00003 0.00003 1.20738 D58 -2.07057 0.00000 0.00000 0.00002 0.00002 -2.07055 D59 -0.21056 0.00000 0.00000 0.00001 0.00001 -0.21055 D60 -2.56404 -0.00000 0.00000 0.00001 0.00001 -2.56404 D61 2.31460 0.00000 0.00000 0.00000 0.00000 2.31460 D62 -0.03888 -0.00000 0.00000 -0.00000 -0.00000 -0.03888 D63 3.13411 0.00000 0.00000 0.00000 0.00000 3.13411 D64 -0.20307 -0.00000 0.00000 0.00000 0.00000 -0.20306 D65 -0.02193 -0.00000 0.00000 -0.00000 -0.00000 -0.02193 D66 2.92408 -0.00000 0.00000 -0.00000 -0.00000 2.92408 D67 -2.84461 -0.00000 0.00000 0.00000 0.00000 -2.84460 D68 0.47832 0.00000 0.00000 0.00001 0.00001 0.47833 D69 0.48858 -0.00000 0.00000 0.00000 0.00000 0.48858 D70 -2.47167 0.00000 0.00000 0.00001 0.00001 -2.47167 D71 -0.26095 -0.00000 0.00000 -0.00000 -0.00000 -0.26095 D72 2.68649 -0.00000 0.00000 -0.00001 -0.00001 2.68648 D73 2.75806 -0.00000 0.00000 -0.00002 -0.00002 2.75804 D74 -0.24238 -0.00000 0.00000 -0.00001 -0.00001 -0.24238 D75 -0.09829 0.00000 0.00000 0.00004 0.00004 -0.09825 D76 3.01678 0.00000 0.00000 0.00003 0.00003 3.01681 D77 1.23909 0.00000 0.00000 0.00003 0.00003 1.23912 D78 -1.92902 -0.00000 0.00000 0.00003 0.00003 -1.92899 D79 -2.69400 0.00000 0.00000 0.00003 0.00003 -2.69397 D80 0.42107 0.00000 0.00000 0.00003 0.00003 0.42110 D81 0.00583 -0.00000 0.00000 -0.00000 -0.00000 0.00583 D82 -3.13555 -0.00000 0.00000 -0.00000 -0.00000 -3.13556 D83 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D84 -0.00052 -0.00000 0.00000 0.00000 0.00000 -0.00052 D85 -3.13420 0.00000 0.00000 0.00002 0.00002 -3.13417 D86 0.00740 0.00000 0.00000 0.00003 0.00003 0.00743 D87 0.00718 0.00000 0.00000 0.00003 0.00003 0.00720 D88 -3.13441 0.00000 0.00000 0.00003 0.00003 -3.13438 D89 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D90 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D91 0.00039 0.00000 0.00000 0.00000 0.00000 0.00040 D92 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D93 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D94 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D95 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D96 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D97 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D98 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D99 3.14059 0.00000 0.00000 -0.00000 -0.00000 3.14059 D100 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D103 3.14134 0.00000 0.00000 -0.00000 -0.00000 3.14134 D104 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D105 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D106 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D107 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D108 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D109 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D112 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-3.454150D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.719840 5.281672 7.311807 2 9 0 -1.128790 7.884226 3.770060 3 9 0 3.828362 9.716975 3.940542 4 8 0 3.138021 5.679884 4.877261 5 1 0 3.379397 5.430005 3.959322 6 7 0 5.331466 7.395625 0.972553 7 7 0 4.505849 5.995427 2.525074 8 7 0 5.001333 7.111084 3.113168 9 7 0 2.013803 7.548686 8.470633 10 7 0 -0.436456 9.368683 15.443505 11 6 0 4.724110 6.216577 1.243061 12 6 0 5.483719 7.931660 2.170219 13 6 0 4.931728 7.264477 4.556975 14 6 0 3.526736 6.991170 5.057108 15 6 0 2.378606 8.046070 4.916274 16 6 0 1.041245 7.522799 4.559628 17 6 0 0.086286 8.351900 4.104605 18 6 0 0.279137 9.783087 4.201132 19 6 0 1.554923 10.216811 4.184926 20 6 0 2.587722 9.397971 4.378478 21 6 0 3.032948 7.619415 6.288961 22 6 0 2.283455 6.931322 7.359962 23 6 0 1.079270 5.485982 8.889693 24 6 0 1.328124 6.745108 9.354874 25 6 0 0.941335 7.293271 10.668009 26 6 0 0.251733 6.520029 11.608615 27 6 0 -0.104784 7.048494 12.836293 28 6 0 0.226544 8.371425 13.145575 29 6 0 0.915376 9.153943 12.215067 30 6 0 1.266817 8.614891 10.989424 31 6 0 -0.140399 8.923391 14.416993 32 1 0 4.435217 5.502951 0.484835 33 1 0 5.925304 8.890661 2.397063 34 1 0 0.835674 6.468192 4.681474 35 1 0 -0.580253 10.402420 4.451679 36 1 0 3.638441 8.424901 6.690567 37 1 0 0.566445 4.672188 9.379708 38 1 0 -0.012353 5.492774 11.386315 39 1 0 -0.638798 6.441492 13.557996 40 1 0 1.171971 10.179269 12.455111 41 1 0 1.800263 9.214633 10.263047 42 1 0 5.272324 8.263562 4.809136 43 1 0 5.593309 6.530890 5.024273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.237552 0.000000 3 F 5.956778 5.287853 0.000000 4 O 2.845491 4.928558 4.201442 0.000000 5 H 3.743700 5.136416 4.310457 0.981486 0.000000 6 N 7.595971 7.056889 4.056716 4.796010 4.073699 7 N 5.584273 6.071796 4.038868 2.739216 1.909362 8 N 5.634138 6.213506 2.975076 2.938076 2.484488 9 N 2.562937 5.664262 5.340021 4.203404 5.167744 10 N 9.352957 11.787801 12.273066 11.748602 12.726366 11 C 6.835888 6.589630 4.509053 4.001391 3.131298 12 C 6.901097 6.803456 3.010249 4.230942 3.726572 13 C 4.672990 6.142736 2.759013 2.414727 2.476330 14 C 3.357220 4.912022 2.961032 1.379462 1.914179 15 C 3.716780 3.693484 2.417802 2.485371 2.959922 16 C 3.613534 2.337327 3.600791 2.809571 3.194856 17 C 4.730850 1.344265 3.986663 4.129134 4.404901 18 C 5.658150 2.402864 3.559393 5.046448 5.349710 19 C 5.844671 3.579857 2.340532 4.854815 5.127681 20 C 5.128504 4.058824 1.353788 3.791541 4.067824 21 C 2.869758 4.871863 3.247694 2.401191 3.215706 22 C 1.743940 5.043692 4.673225 2.908639 3.875486 23 C 1.715167 6.069410 7.067737 4.513941 5.440798 24 C 2.543465 6.206783 6.663195 4.945649 5.920236 25 C 3.989573 7.226088 7.711555 6.400094 7.377153 26 C 4.706530 8.075259 9.045003 7.372084 8.335593 27 C 6.080367 9.162075 10.085872 8.702590 9.672624 28 C 6.768262 9.485493 9.975782 9.169848 10.147891 29 C 6.299493 8.781169 8.790350 8.417400 9.385971 30 C 4.984020 7.641467 7.580425 7.033790 8.001802 31 C 8.197944 10.743089 11.231067 10.595983 11.573919 32 H 7.350495 6.886316 5.483446 4.583386 3.632098 33 H 7.407121 7.256602 2.731719 4.922339 4.571481 34 H 3.017985 2.587459 4.478812 2.441426 2.840750 35 H 6.300224 2.665858 4.490767 6.025697 6.375434 36 H 3.734549 5.616777 3.044366 3.327705 4.061553 37 H 2.444996 6.682751 8.103981 5.282090 6.153663 38 H 4.432457 8.060571 9.382670 7.233785 8.165056 39 H 6.776668 9.905819 11.098636 9.497345 10.454833 40 H 7.123215 9.273124 8.931293 9.029597 9.980314 41 H 4.917771 7.246255 6.658799 6.579569 7.520241 42 H 5.270215 6.495986 2.225284 3.351907 3.512037 43 H 4.668739 6.970737 3.800085 2.602742 2.692114 6 7 8 9 10 6 N 0.000000 7 N 2.247781 0.000000 8 N 2.184533 1.355009 0.000000 9 N 8.200702 6.631182 6.149736 0.000000 10 N 15.702558 14.236963 13.663949 7.611643 0.000000 11 C 1.353592 1.319130 2.091482 7.833140 15.434372 12 C 1.320954 2.197988 1.339849 7.202929 14.604575 13 C 3.609026 2.433205 1.453600 4.889967 12.319157 14 C 4.483773 2.891602 2.442891 3.775175 11.368233 15 C 4.969446 3.801070 3.317241 3.607484 10.977089 16 C 5.593681 4.298342 4.236041 4.030199 11.137759 17 C 6.183536 5.251706 5.165293 4.839697 11.396393 18 C 6.453660 5.917823 5.533751 5.121547 11.272744 19 C 5.704447 5.411391 4.761507 5.069195 11.464751 20 C 4.810181 4.323380 3.557581 4.527137 11.470891 21 C 5.796332 4.355872 3.770756 2.409014 9.944967 22 C 7.092597 5.402876 5.045238 1.299015 8.870306 23 C 9.187438 7.246334 7.168806 2.302978 7.766933 24 C 9.311993 7.570081 7.251572 1.377597 6.860636 25 C 10.643570 8.983181 8.578601 2.458432 5.386187 26 C 11.819313 10.044074 9.750931 3.742987 4.826471 27 C 13.054564 11.344079 10.982509 4.878278 3.505829 28 C 13.236120 11.694138 11.181961 5.072108 2.591250 29 C 12.206050 10.805725 10.183952 4.219500 3.506619 30 C 10.878680 9.433883 8.845533 2.835329 4.827855 31 C 14.595491 13.098791 12.549834 6.472218 1.157438 32 H 2.150197 2.100022 3.132844 8.591929 16.199966 33 H 2.148722 3.227014 2.129184 7.347720 14.522746 34 H 5.901557 4.282961 4.497289 4.112564 11.218399 35 H 7.489563 7.000130 6.616540 5.570002 11.041265 36 H 6.051564 4.899599 4.047391 2.564339 9.701002 37 H 10.040059 8.015976 8.055182 3.345968 7.735148 38 H 11.858485 9.959337 9.808207 4.102838 5.627018 39 H 13.962370 12.181614 11.889232 5.843238 3.487770 40 H 12.525941 11.279401 10.552234 4.848166 3.489211 41 H 10.104032 8.806799 8.111260 2.456365 5.644802 42 H 3.933978 3.308906 2.068320 4.953338 12.120283 43 H 4.151236 2.777640 2.083118 5.072097 12.368167 11 12 13 14 15 11 C 0.000000 12 C 2.092400 0.000000 13 C 3.481843 2.538982 0.000000 14 C 4.071935 3.612261 1.516190 0.000000 15 C 4.726620 4.146761 2.694145 1.565520 0.000000 16 C 5.125361 5.060831 3.899050 2.589938 1.479710 17 C 5.852986 5.748976 4.986525 3.820411 2.450931 18 C 6.420901 5.885580 5.302511 4.367423 2.817165 19 C 5.890687 4.971559 4.500834 3.879884 2.434222 20 C 4.951390 3.925974 3.174590 2.671137 1.469894 21 C 5.503554 4.802896 2.594441 1.468327 1.579389 22 C 6.624510 6.178656 3.870540 2.617722 2.687625 23 C 8.502330 8.398324 6.064398 4.790031 4.902080 24 C 8.809857 8.384279 6.022918 4.833760 4.743120 25 C 10.212654 9.656771 7.298548 6.185287 5.976196 26 C 11.293314 10.883459 8.496009 7.339609 7.186085 27 C 12.586236 12.073793 9.693307 8.585275 8.359970 28 C 12.905089 12.177426 9.855361 8.844189 8.512263 29 C 11.979962 11.102373 8.851414 7.920427 7.526009 30 C 10.615855 9.799359 7.525396 6.552563 6.200225 31 C 14.301846 13.512872 11.211531 10.236641 9.868067 32 H 1.080568 3.136639 4.464507 4.893445 5.507699 33 H 3.150447 1.079879 2.880432 4.054261 4.431571 34 H 5.196724 5.482013 4.174594 2.767024 2.219340 35 H 7.480159 6.934080 6.343478 5.373130 3.810915 36 H 5.977516 4.907329 2.751616 2.176293 2.208804 37 H 9.266949 9.315603 7.002457 5.729387 5.881263 38 H 11.218003 11.004153 8.615263 7.404675 7.355096 39 H 13.433875 13.014886 10.617270 9.482559 9.292941 40 H 12.410910 11.376374 9.220213 8.392814 7.927204 41 H 9.944716 8.983748 6.794736 5.918302 5.503454 42 H 4.148202 2.668095 1.085247 2.174292 2.903857 43 H 3.892539 3.181161 1.092797 2.117466 3.555524 16 17 18 19 20 16 C 0.000000 17 C 1.344024 0.000000 18 C 2.412101 1.447344 0.000000 19 C 2.768026 2.375129 1.347593 0.000000 20 C 2.437350 2.725151 2.347196 1.332155 0.000000 21 C 2.639471 3.740422 4.077251 3.654858 2.647911 22 C 3.120064 4.176474 4.704046 4.626667 3.881517 23 C 4.785346 5.665383 6.409986 6.688932 6.158745 24 C 4.866363 5.629321 6.073774 6.231574 5.778302 25 C 6.113509 6.702990 6.961191 7.138202 6.833633 26 C 7.163595 7.726143 8.094386 8.394977 8.124916 27 C 8.369082 8.830501 9.065947 9.361570 9.181735 28 C 8.666164 9.042079 9.055308 9.244634 9.137338 29 C 7.828296 8.192084 8.063731 8.125384 8.016758 30 C 6.525782 6.990246 6.958526 6.996452 6.786944 31 C 10.026245 10.330699 10.260550 10.451901 10.413436 32 H 5.674748 6.335017 7.028757 6.648853 5.809034 33 H 5.513779 6.107380 5.994188 4.904627 3.914438 34 H 1.081342 2.107775 3.395436 3.849159 3.427110 35 H 3.306529 2.183888 1.088531 2.159764 3.324205 36 H 3.478523 4.394352 4.396235 3.718901 2.719675 37 H 5.620017 6.449616 7.281585 7.661963 7.171532 38 H 7.199634 7.823530 8.373685 8.754020 8.433310 39 H 9.217505 9.671711 9.977963 10.340206 10.169303 40 H 8.331421 8.616782 8.311574 8.279131 8.236915 41 H 5.997283 6.450459 6.275649 6.165071 5.939853 42 H 4.302675 5.234420 5.254573 4.245455 2.946088 43 H 4.681993 5.872747 6.284486 5.531643 4.203660 21 22 23 24 25 21 C 0.000000 22 C 1.477245 0.000000 23 C 3.890013 2.424695 0.000000 24 C 3.615336 2.219686 1.365181 0.000000 25 C 4.863874 3.588240 2.539237 1.474589 0.000000 26 C 6.102664 4.727378 3.024335 2.507713 1.399354 27 C 7.282779 5.975585 4.406709 3.776976 2.419863 28 C 7.446783 6.306988 5.212049 4.269403 2.794938 29 C 6.477470 5.512144 4.953677 3.762121 2.419951 30 C 5.119037 4.128069 3.772813 2.484271 1.398544 31 C 8.822436 7.723024 6.622267 5.703203 4.228750 32 H 6.335113 7.344228 9.050100 9.480220 10.913729 33 H 5.012850 6.460065 8.788067 8.610958 9.787755 34 H 2.955900 3.079750 4.328185 4.707426 6.044049 35 H 4.916904 5.357934 6.827983 6.407742 7.115111 36 H 1.084766 2.124819 4.474679 3.906123 4.937106 37 H 4.931784 3.482985 1.079520 2.208567 2.944543 38 H 6.307097 4.853007 2.724850 2.737147 2.160387 39 H 8.228492 6.869870 5.065353 4.650505 3.402113 40 H 6.930907 6.143704 5.894721 4.629180 3.402339 41 H 4.456185 3.724901 4.038412 2.673246 2.143218 42 H 2.760365 4.149086 6.476696 6.206943 7.350192 43 H 3.056105 4.070740 6.034058 6.082089 7.353492 26 27 28 29 30 26 C 0.000000 27 C 1.383320 0.000000 28 C 2.406356 1.398420 0.000000 29 C 2.783111 2.420654 1.397380 0.000000 30 C 2.408784 2.783130 2.406332 1.384301 0.000000 31 C 3.717110 2.452574 1.433812 2.452814 3.718018 32 H 11.927886 13.249861 13.646809 12.779568 11.404793 33 H 11.075287 12.195617 12.176863 11.025511 9.777843 34 H 6.951903 8.229355 8.696801 7.998415 6.677158 35 H 8.184552 9.043044 8.964357 8.004111 7.024887 36 H 6.267816 7.326403 7.301440 6.202152 4.913336 37 H 2.912316 4.247983 5.289768 5.314804 4.315856 38 H 1.083703 2.128672 3.382115 3.866739 3.397265 39 H 2.144598 1.083733 2.154889 3.402397 3.866858 40 H 3.866966 3.402522 2.153804 1.083861 2.145812 41 H 3.386648 3.865612 3.390658 2.144083 1.082533 42 H 8.630130 9.737809 9.745139 8.638494 7.373159 43 H 8.478568 9.683173 9.906831 8.970563 7.657978 31 32 33 34 35 31 C 0.000000 32 H 15.057912 0.000000 33 H 13.463749 4.165759 0.000000 34 H 10.087669 5.612502 6.082041 0.000000 35 H 10.084071 8.055780 6.987785 4.187578 0.000000 36 H 8.615439 6.905342 4.886804 3.964930 5.169196 37 H 6.629223 9.735313 9.760646 5.037015 7.644341 38 H 4.579360 11.773837 11.296373 6.828286 8.515651 39 H 2.673219 14.054679 13.177719 8.998190 9.930629 40 H 2.673673 13.259118 11.199062 8.620592 8.196036 41 H 4.594155 10.785777 8.887892 6.295024 6.391376 42 H 11.047346 5.198201 2.576380 4.787851 6.241405 43 H 11.261557 4.796282 3.546966 4.770381 7.309547 36 37 38 39 40 36 H 0.000000 37 H 5.545402 0.000000 38 H 6.631418 2.243845 0.000000 39 H 8.330081 4.694799 2.451264 0.000000 40 H 6.510855 6.336616 4.950574 4.297233 0.000000 41 H 4.094531 4.789196 4.289468 4.949345 2.475968 42 H 2.497075 7.478863 8.880560 10.714655 8.885029 43 H 3.191445 6.906081 8.542641 10.567477 9.384895 41 42 43 41 H 0.000000 42 H 6.534897 0.000000 43 H 7.002459 1.775237 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3198169 0.0637401 0.0616083 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.1218166173 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-980.chk" B after Tr= 0.000016 -0.000009 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 409. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2072 295. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 409. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3181 1133. Error on total polarization charges = 0.00951 SCF Done: E(RCAM-B3LYP) = -1754.11767142 A.U. after 4 cycles NFock= 4 Conv=0.92D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001112 0.000000169 -0.000000552 2 9 0.000000498 0.000001924 -0.000000504 3 9 0.000001427 -0.000000127 0.000000676 4 8 -0.000000689 -0.000000247 0.000000069 5 1 -0.000000447 -0.000000060 -0.000000377 6 7 0.000000656 -0.000000403 0.000000235 7 7 0.000000251 -0.000000258 0.000000081 8 7 0.000000248 -0.000000597 0.000000480 9 7 -0.000000239 -0.000000231 0.000000103 10 7 -0.000000404 -0.000000558 -0.000000440 11 6 0.000000249 -0.000000076 0.000000167 12 6 0.000000828 -0.000000641 0.000000759 13 6 0.000000311 -0.000000922 0.000000276 14 6 0.000000460 0.000000243 -0.000000119 15 6 0.000000027 -0.000000208 -0.000000190 16 6 0.000000367 0.000000916 -0.000000053 17 6 0.000000975 0.000001586 -0.000000044 18 6 0.000001166 0.000000917 0.000000096 19 6 0.000001587 0.000001039 0.000000265 20 6 0.000001330 0.000000275 0.000000512 21 6 -0.000000049 -0.000000403 0.000000362 22 6 -0.000000372 -0.000000230 -0.000000059 23 6 -0.000001224 0.000000130 -0.000000556 24 6 -0.000000688 0.000000033 -0.000000312 25 6 -0.000000722 -0.000000105 -0.000000239 26 6 -0.000001190 0.000000036 -0.000000475 27 6 -0.000001108 -0.000000069 -0.000000528 28 6 -0.000000624 -0.000000280 -0.000000126 29 6 -0.000000128 -0.000000442 0.000000047 30 6 -0.000000158 -0.000000338 0.000000024 31 6 -0.000000695 -0.000000072 0.000000280 32 1 0.000000131 0.000000166 -0.000000024 33 1 0.000001244 -0.000000735 0.000000754 34 1 -0.000000127 0.000001049 -0.000000393 35 1 0.000001601 0.000001691 0.000000033 36 1 0.000000426 -0.000000476 0.000000302 37 1 -0.000001624 0.000000235 -0.000000780 38 1 -0.000001604 0.000000144 -0.000000686 39 1 -0.000001528 0.000000029 -0.000000617 40 1 0.000000312 -0.000000515 0.000000317 41 1 0.000000199 -0.000000429 0.000000252 42 1 0.000000615 -0.000000998 0.000000611 43 1 -0.000000178 -0.000001163 0.000000372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001924 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 0.000000420 RMS 0.000000078 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 49 DE= -6.59D-11 DEPred=-3.45D-11 R= 1.91D+00 Trust test= 1.91D+00 RLast= 1.75D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00073 0.00204 0.00281 0.00417 0.01006 Eigenvalues --- 0.01199 0.01466 0.01524 0.01541 0.01816 Eigenvalues --- 0.01860 0.01905 0.01975 0.02047 0.02103 Eigenvalues --- 0.02121 0.02168 0.02177 0.02182 0.02209 Eigenvalues --- 0.02217 0.02234 0.02243 0.02256 0.02404 Eigenvalues --- 0.02441 0.02522 0.02568 0.02608 0.02642 Eigenvalues --- 0.02854 0.03690 0.04119 0.05217 0.05654 Eigenvalues --- 0.05722 0.05869 0.06560 0.06633 0.07481 Eigenvalues --- 0.08034 0.08531 0.09204 0.10176 0.12416 Eigenvalues --- 0.13071 0.14993 0.15725 0.15874 0.15972 Eigenvalues --- 0.15996 0.16001 0.16009 0.16024 0.16168 Eigenvalues --- 0.16522 0.17740 0.19843 0.20395 0.21113 Eigenvalues --- 0.22035 0.22419 0.22905 0.22946 0.23987 Eigenvalues --- 0.24070 0.24242 0.24331 0.24600 0.24996 Eigenvalues --- 0.25179 0.25767 0.26021 0.27154 0.28104 Eigenvalues --- 0.29074 0.30135 0.30799 0.31987 0.32594 Eigenvalues --- 0.33245 0.33909 0.34392 0.35007 0.35117 Eigenvalues --- 0.35298 0.35341 0.35422 0.35431 0.35474 Eigenvalues --- 0.35555 0.35635 0.35757 0.35851 0.35969 Eigenvalues --- 0.36064 0.36279 0.36951 0.40498 0.42301 Eigenvalues --- 0.42760 0.43780 0.44402 0.46066 0.46499 Eigenvalues --- 0.46877 0.48059 0.48395 0.49544 0.50123 Eigenvalues --- 0.50755 0.51510 0.52471 0.52817 0.53535 Eigenvalues --- 0.55640 0.56431 0.57297 0.58958 0.60884 Eigenvalues --- 0.65062 0.67473 1.30683 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.07486443D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38150 0.61850 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004298 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29557 -0.00000 -0.00000 -0.00000 -0.00000 3.29557 R2 3.24120 0.00000 -0.00000 0.00000 0.00000 3.24120 R3 2.54029 0.00000 0.00000 0.00000 0.00000 2.54029 R4 2.55829 0.00000 0.00000 -0.00000 0.00000 2.55829 R5 1.85474 0.00000 -0.00000 0.00000 0.00000 1.85474 R6 2.60681 0.00000 -0.00000 0.00000 0.00000 2.60681 R7 2.55792 -0.00000 0.00000 -0.00000 -0.00000 2.55792 R8 2.49624 0.00000 0.00000 0.00000 0.00000 2.49624 R9 2.56060 -0.00000 0.00000 -0.00000 0.00000 2.56060 R10 2.49279 0.00000 -0.00000 0.00000 0.00000 2.49279 R11 2.53195 0.00000 0.00000 -0.00000 0.00000 2.53195 R12 2.74691 -0.00000 -0.00000 0.00000 -0.00000 2.74691 R13 2.45478 0.00000 0.00000 0.00000 0.00000 2.45478 R14 2.60328 -0.00000 -0.00000 0.00000 -0.00000 2.60328 R15 2.18724 -0.00000 -0.00000 -0.00000 -0.00000 2.18724 R16 2.04198 -0.00000 -0.00000 -0.00000 -0.00000 2.04198 R17 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R18 2.86518 0.00000 -0.00000 -0.00000 -0.00000 2.86518 R19 2.05082 -0.00000 -0.00000 0.00000 -0.00000 2.05082 R20 2.06509 0.00000 0.00000 -0.00000 -0.00000 2.06509 R21 2.95840 0.00000 0.00000 -0.00000 0.00000 2.95840 R22 2.77473 0.00000 -0.00000 0.00000 -0.00000 2.77473 R23 2.79625 -0.00000 -0.00000 0.00000 -0.00000 2.79625 R24 2.77770 0.00000 -0.00000 0.00000 0.00000 2.77770 R25 2.98461 0.00000 0.00000 -0.00000 0.00000 2.98461 R26 2.53984 -0.00000 0.00000 -0.00000 0.00000 2.53984 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73508 -0.00000 -0.00000 0.00000 -0.00000 2.73508 R29 2.54658 0.00000 0.00000 -0.00000 0.00000 2.54658 R30 2.05702 0.00000 0.00000 -0.00000 0.00000 2.05702 R31 2.51741 0.00000 0.00000 -0.00000 0.00000 2.51741 R32 2.79159 -0.00000 -0.00000 -0.00000 -0.00000 2.79159 R33 2.04991 0.00000 0.00000 -0.00000 0.00000 2.04991 R34 2.57982 0.00000 0.00000 0.00000 0.00000 2.57982 R35 2.04000 -0.00000 -0.00000 -0.00000 -0.00000 2.04000 R36 2.78657 -0.00000 -0.00000 0.00000 0.00000 2.78657 R37 2.64440 -0.00000 -0.00000 0.00000 -0.00000 2.64440 R38 2.64287 -0.00000 -0.00000 0.00000 -0.00000 2.64287 R39 2.61410 -0.00000 0.00000 -0.00000 -0.00000 2.61410 R40 2.04790 0.00000 0.00000 0.00000 0.00000 2.04790 R41 2.64263 0.00000 0.00000 0.00000 0.00000 2.64263 R42 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R43 2.64066 0.00000 0.00000 -0.00000 0.00000 2.64066 R44 2.70951 0.00000 0.00000 -0.00000 0.00000 2.70951 R45 2.61595 -0.00000 0.00000 -0.00000 -0.00000 2.61595 R46 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R47 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 A1 1.55341 -0.00000 -0.00000 0.00000 0.00000 1.55341 A2 1.86988 0.00000 0.00000 -0.00000 0.00000 1.86988 A3 1.79670 -0.00000 -0.00000 0.00000 -0.00000 1.79670 A4 1.79596 0.00000 -0.00000 0.00000 -0.00000 1.79596 A5 1.90759 -0.00000 0.00000 0.00000 0.00000 1.90759 A6 2.09494 0.00000 -0.00000 0.00000 -0.00000 2.09493 A7 2.28054 0.00000 0.00000 -0.00000 0.00000 2.28054 A8 1.95509 -0.00000 -0.00000 -0.00000 -0.00000 1.95509 A9 1.99818 0.00000 0.00000 -0.00000 0.00000 1.99818 A10 2.15915 -0.00000 -0.00000 0.00000 -0.00000 2.15915 A11 2.12586 0.00000 0.00000 -0.00000 0.00000 2.12586 A12 1.92630 0.00000 -0.00000 -0.00000 -0.00000 1.92630 A13 2.21175 -0.00000 -0.00000 -0.00000 -0.00000 2.21175 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93156 -0.00000 -0.00000 -0.00000 -0.00000 1.93156 A16 1.88905 0.00000 0.00000 -0.00000 0.00000 1.88905 A17 1.90171 0.00000 -0.00000 0.00000 -0.00000 1.90171 A18 1.96073 -0.00000 0.00000 -0.00000 0.00000 1.96073 A19 1.87438 0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.90566 -0.00000 0.00000 -0.00000 0.00000 1.90566 A21 1.97085 0.00000 -0.00000 -0.00000 -0.00000 1.97085 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2.12049 A59 2.08852 -0.00000 -0.00000 0.00000 -0.00000 2.08852 A60 2.07417 -0.00000 -0.00000 0.00000 0.00000 2.07417 A61 2.10884 0.00000 0.00000 -0.00000 -0.00000 2.10884 A62 2.10133 0.00000 0.00000 -0.00000 0.00000 2.10133 A63 2.07302 -0.00000 -0.00000 0.00000 -0.00000 2.07302 A64 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A65 2.09906 -0.00000 0.00000 -0.00000 0.00000 2.09906 A66 2.09362 -0.00000 -0.00000 0.00000 -0.00000 2.09362 A67 2.09357 -0.00000 -0.00000 0.00000 -0.00000 2.09357 A68 2.09401 0.00000 0.00000 0.00000 0.00000 2.09401 A69 2.09561 -0.00000 0.00000 -0.00000 -0.00000 2.09561 A70 2.09054 0.00000 -0.00000 0.00000 0.00000 2.09054 A71 2.09321 -0.00000 -0.00000 0.00000 -0.00000 2.09321 A72 2.09943 -0.00000 0.00000 -0.00000 0.00000 2.09943 A73 2.10875 0.00000 0.00000 -0.00000 -0.00000 2.10875 A74 2.07604 0.00000 -0.00000 0.00000 -0.00000 2.07604 A75 2.09840 -0.00000 -0.00000 0.00000 0.00000 2.09840 A76 3.14140 -0.00000 -0.00000 0.00000 -0.00000 3.14140 A77 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 D1 0.00965 0.00000 0.00000 0.00000 0.00000 0.00965 D2 3.12617 0.00000 0.00000 0.00000 0.00000 3.12617 D3 -0.00834 -0.00000 -0.00000 -0.00000 -0.00000 -0.00834 D4 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D5 -0.81252 0.00000 0.00001 -0.00001 0.00000 -0.81251 D6 1.73709 0.00000 0.00001 -0.00001 0.00000 1.73710 D7 2.95828 -0.00000 0.00001 -0.00001 0.00000 2.95828 D8 -0.00830 0.00000 -0.00000 0.00000 0.00000 -0.00830 D9 3.13388 0.00000 0.00000 0.00000 0.00000 3.13388 D10 0.00790 -0.00000 0.00000 -0.00000 0.00000 0.00790 D11 -3.13075 0.00000 0.00000 0.00000 0.00000 -3.13075 D12 0.00008 -0.00000 0.00000 -0.00000 0.00000 0.00008 D13 3.12683 -0.00000 -0.00001 0.00000 -0.00000 3.12683 D14 0.00520 -0.00000 -0.00000 0.00000 -0.00000 0.00520 D15 -3.13696 -0.00000 -0.00000 0.00000 -0.00000 -3.13696 D16 -0.00531 0.00000 -0.00000 0.00000 -0.00000 -0.00531 D17 3.13347 -0.00000 -0.00000 0.00000 -0.00000 3.13347 D18 -3.12996 0.00000 0.00001 -0.00000 0.00000 -3.12996 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D37 2.85382 -0.00000 0.00000 0.00000 0.00000 2.85383 D38 1.54548 -0.00000 0.00000 -0.00000 0.00000 1.54548 D39 -0.03977 -0.00000 -0.00000 -0.00000 -0.00000 -0.03978 D40 -2.56416 -0.00000 -0.00000 -0.00000 -0.00001 -2.56417 D41 2.45157 0.00000 -0.00001 0.00000 -0.00001 2.45156 D42 -0.07282 -0.00000 -0.00001 -0.00000 -0.00001 -0.07283 D43 0.09948 -0.00000 0.00000 -0.00000 0.00000 0.09949 D44 2.67134 -0.00000 0.00000 -0.00000 0.00000 2.67134 D45 -2.35968 -0.00000 0.00000 0.00000 0.00000 -2.35967 D46 0.21218 -0.00000 0.00000 0.00000 0.00000 0.21218 D47 -2.85957 0.00000 0.00001 -0.00001 0.00000 -2.85957 D48 0.29633 0.00000 0.00001 -0.00000 0.00000 0.29633 D49 -0.26483 0.00000 0.00001 -0.00000 0.00000 -0.26483 D50 2.89107 0.00000 0.00001 -0.00000 0.00000 2.89107 D51 2.31200 -0.00000 0.00001 -0.00001 0.00000 2.31201 D52 -0.81528 -0.00000 0.00001 -0.00001 0.00000 -0.81528 D53 0.04441 0.00000 -0.00002 0.00001 -0.00001 0.04440 D54 3.04966 0.00000 -0.00001 0.00001 -0.00000 3.04965 D55 -2.50705 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0.00000 0.00001 -0.00000 0.00001 2.75805 D74 -0.24238 0.00000 0.00001 -0.00000 0.00000 -0.24238 D75 -0.09825 -0.00000 -0.00002 -0.00001 -0.00003 -0.09828 D76 3.01681 -0.00000 -0.00002 -0.00001 -0.00003 3.01679 D77 1.23912 -0.00000 -0.00002 -0.00001 -0.00003 1.23910 D78 -1.92899 -0.00000 -0.00002 -0.00001 -0.00002 -1.92902 D79 -2.69397 -0.00000 -0.00002 -0.00001 -0.00003 -2.69399 D80 0.42110 -0.00000 -0.00002 -0.00001 -0.00002 0.42108 D81 0.00583 0.00000 0.00000 -0.00000 0.00000 0.00583 D82 -3.13556 0.00000 0.00000 0.00000 0.00000 -3.13555 D83 3.14086 -0.00000 -0.00000 -0.00000 -0.00001 3.14086 D84 -0.00052 0.00000 -0.00000 -0.00000 -0.00000 -0.00052 D85 -3.13417 -0.00000 -0.00002 -0.00003 -0.00004 -3.13421 D86 0.00743 -0.00000 -0.00002 -0.00003 -0.00004 0.00739 D87 0.00720 -0.00000 -0.00002 -0.00003 -0.00004 0.00716 D88 -3.13438 -0.00000 -0.00002 -0.00003 -0.00005 -3.13442 D89 -3.14119 -0.00000 -0.00000 -0.00000 -0.00000 -3.14119 D90 0.00101 -0.00000 -0.00000 -0.00000 -0.00001 0.00101 D91 0.00040 0.00000 -0.00000 -0.00000 -0.00000 0.00039 D92 -3.14059 0.00000 -0.00000 -0.00000 -0.00000 -3.14060 D93 3.14150 0.00000 0.00000 0.00000 0.00000 3.14151 D94 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D95 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D96 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14157 D97 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D98 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D99 3.14059 -0.00000 0.00000 0.00000 0.00000 3.14059 D100 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D103 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D104 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D105 0.00020 0.00000 -0.00000 -0.00000 -0.00000 0.00020 D106 3.14155 0.00000 -0.00000 -0.00000 -0.00000 3.14155 D107 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D108 -0.00037 0.00000 -0.00000 0.00000 -0.00000 -0.00037 D109 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D110 3.14128 0.00000 0.00000 -0.00000 0.00000 3.14128 D111 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D112 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-4.511861D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.719807 5.281688 7.311796 2 9 0 -1.128786 7.884179 3.770006 3 9 0 3.828345 9.716987 3.940552 4 8 0 3.138031 5.679889 4.877272 5 1 0 3.379419 5.430003 3.959337 6 7 0 5.331466 7.395633 0.972566 7 7 0 4.505885 5.995423 2.525094 8 7 0 5.001340 7.111095 3.113182 9 7 0 2.013794 7.548693 8.470634 10 7 0 -0.436397 9.368666 15.443536 11 6 0 4.724141 6.216571 1.243080 12 6 0 5.483705 7.931679 2.170229 13 6 0 4.931726 7.264496 4.556988 14 6 0 3.526734 6.991180 5.057112 15 6 0 2.378592 8.046067 4.916262 16 6 0 1.041242 7.522780 4.559604 17 6 0 0.086281 8.351869 4.104564 18 6 0 0.279115 9.783057 4.201085 19 6 0 1.554895 10.216797 4.184894 20 6 0 2.587700 9.397968 4.378466 21 6 0 3.032928 7.619427 6.288958 22 6 0 2.283437 6.931333 7.359959 23 6 0 1.079242 5.485996 8.889685 24 6 0 1.328110 6.745117 9.354872 25 6 0 0.941333 7.293275 10.668013 26 6 0 0.251684 6.520050 11.608597 27 6 0 -0.104819 7.048510 12.836283 28 6 0 0.226573 8.371418 13.145593 29 6 0 0.915450 9.153920 12.215105 30 6 0 1.266876 8.614874 10.989455 31 6 0 -0.140354 8.923378 14.417018 32 1 0 4.435267 5.502933 0.484858 33 1 0 5.925265 8.890693 2.397067 34 1 0 0.835680 6.468172 4.681453 35 1 0 -0.580286 10.402384 4.451614 36 1 0 3.638409 8.424923 6.690563 37 1 0 0.566415 4.672203 9.379699 38 1 0 -0.012454 5.492813 11.386275 39 1 0 -0.638869 6.441521 13.557969 40 1 0 1.172095 10.179229 12.455170 41 1 0 1.800358 9.214603 10.263094 42 1 0 5.272312 8.263585 4.809145 43 1 0 5.593311 6.530917 5.024293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.237530 0.000000 3 F 5.956769 5.287856 0.000000 4 O 2.845493 4.928556 4.201445 0.000000 5 H 3.743700 5.136414 4.310466 0.981486 0.000000 6 N 7.595966 7.056856 4.056723 4.796005 4.073695 7 N 5.584278 6.071798 4.038889 2.739220 1.909366 8 N 5.634142 6.213496 2.975085 2.938075 2.484487 9 N 2.562937 5.664297 5.340013 4.203402 5.167743 10 N 9.352957 11.787892 12.273060 11.748598 12.726364 11 C 6.835887 6.589616 4.509071 4.001390 3.131297 12 C 6.901094 6.803425 3.010247 4.230937 3.726568 13 C 4.673000 6.142733 2.759013 2.414727 2.476329 14 C 3.357223 4.912022 2.961030 1.379463 1.914180 15 C 3.716770 3.693483 2.417802 2.485371 2.959924 16 C 3.613517 2.337327 3.600794 2.809570 3.194856 17 C 4.730830 1.344266 3.986665 4.129133 4.404901 18 C 5.658131 2.402863 3.559393 5.046447 5.349711 19 C 5.844657 3.579858 2.340532 4.854816 5.127685 20 C 5.128492 4.058824 1.353788 3.791541 4.067829 21 C 2.869758 4.871866 3.247685 2.401190 3.215706 22 C 1.743940 5.043703 4.673216 2.908638 3.875486 23 C 1.715167 6.069414 7.067727 4.513941 5.440798 24 C 2.543464 6.206813 6.663186 4.945648 5.920236 25 C 3.989573 7.226137 7.711546 6.400092 7.377152 26 C 4.706530 8.075274 9.044989 7.372083 8.335593 27 C 6.080367 9.162108 10.085860 8.702589 9.672623 28 C 6.768262 9.485569 9.975775 9.169845 10.147889 29 C 6.299493 8.781277 8.790348 8.417396 9.385968 30 C 4.984019 7.641567 7.580423 7.033785 8.001799 31 C 8.197944 10.743174 11.231061 10.595980 11.573917 32 H 7.350494 6.886307 5.483469 4.583387 3.632099 33 H 7.407116 7.256561 2.731700 4.922332 4.571476 34 H 3.017968 2.587458 4.478815 2.441425 2.840749 35 H 6.300206 2.665857 4.490766 6.025697 6.375435 36 H 3.734554 5.616779 3.044350 3.327704 4.061553 37 H 2.444996 6.682750 8.103971 5.282091 6.153663 38 H 4.432457 8.060544 9.382653 7.233787 8.165057 39 H 6.776669 9.905831 11.098621 9.497345 10.454833 40 H 7.123215 9.273261 8.931296 9.029590 9.980310 41 H 4.917771 7.246385 6.658803 6.579563 7.520238 42 H 5.270225 6.495985 2.225280 3.351907 3.512037 43 H 4.668756 6.970735 3.800084 2.602741 2.692110 6 7 8 9 10 6 N 0.000000 7 N 2.247781 0.000000 8 N 2.184533 1.355009 0.000000 9 N 8.200695 6.631184 6.149733 0.000000 10 N 15.702551 14.236961 13.663939 7.611643 0.000000 11 C 1.353592 1.319130 2.091482 7.833139 15.434371 12 C 1.320954 2.197988 1.339849 7.202921 14.604562 13 C 3.609026 2.433204 1.453600 4.889961 12.319140 14 C 4.483767 2.891606 2.442890 3.775173 11.368229 15 C 4.969434 3.801079 3.317239 3.607495 10.977110 16 C 5.593660 4.298348 4.236036 4.030221 11.137805 17 C 6.183508 5.251711 5.165285 4.839728 11.396463 18 C 6.453634 5.917830 5.533745 5.121577 11.272817 19 C 5.704429 5.411403 4.761506 5.069214 11.464798 20 C 4.810172 4.323394 3.557582 4.527143 11.470911 21 C 5.796326 4.355877 3.770756 2.409013 9.944966 22 C 7.092591 5.402880 5.045238 1.299015 8.870305 23 C 9.187432 7.246338 7.168807 2.302978 7.766933 24 C 9.311987 7.570084 7.251569 1.377597 6.860636 25 C 10.643564 8.983183 8.578596 2.458432 5.386187 26 C 11.819307 10.044078 9.750931 3.742987 4.826471 27 C 13.054557 11.344082 10.982507 4.878278 3.505829 28 C 13.236113 11.694138 11.181953 5.072108 2.591250 29 C 12.206042 10.805722 10.183940 4.219500 3.506619 30 C 10.878673 9.433881 8.845521 2.835329 4.827855 31 C 14.595483 13.098791 12.549825 6.472218 1.157438 32 H 2.150196 2.100023 3.132844 8.591931 16.199971 33 H 2.148721 3.227014 2.129184 7.347706 14.522726 34 H 5.901536 4.282964 4.497283 4.112587 11.218443 35 H 7.489535 7.000137 6.616535 5.570038 11.041360 36 H 6.051560 4.899604 4.047391 2.564333 9.700992 37 H 10.040053 8.015980 8.055184 3.345968 7.735149 38 H 11.858480 9.959344 9.808212 4.102839 5.627018 39 H 13.962364 12.181618 11.889233 5.843238 3.487770 40 H 12.525932 11.279397 10.552218 4.848165 3.489210 41 H 10.104024 8.806795 8.111243 2.456364 5.644802 42 H 3.933978 3.308907 2.068321 4.953333 12.120265 43 H 4.151240 2.777633 2.083118 5.072088 12.368138 11 12 13 14 15 11 C 0.000000 12 C 2.092400 0.000000 13 C 3.481842 2.538982 0.000000 14 C 4.071935 3.612253 1.516190 0.000000 15 C 4.726619 4.146747 2.694146 1.565520 0.000000 16 C 5.125354 5.060809 3.899049 2.589938 1.479710 17 C 5.852977 5.748948 4.986523 3.820411 2.450931 18 C 6.420894 5.885554 5.302510 4.367424 2.817165 19 C 5.890688 4.971538 4.500836 3.879886 2.434223 20 C 4.951395 3.925960 3.174592 2.671137 1.469894 21 C 5.503553 4.802889 2.594443 1.468326 1.579390 22 C 6.624510 6.178649 3.870540 2.617722 2.687627 23 C 8.502329 8.398318 6.064402 4.790032 4.902078 24 C 8.809856 8.384271 6.022915 4.833760 4.743126 25 C 10.212654 9.656761 7.298541 6.185286 5.976207 26 C 11.293314 10.883453 8.496011 7.339610 7.186085 27 C 12.586236 12.073785 9.693305 8.585275 8.359975 28 C 12.905088 12.177415 9.855348 8.844186 8.512281 29 C 11.979962 11.102358 8.851393 7.920423 7.526037 30 C 10.615855 9.799344 7.525376 6.552559 6.200252 31 C 14.301845 13.512859 11.211516 10.236638 9.868087 32 H 1.080568 3.136638 4.464506 4.893447 5.507702 33 H 3.150447 1.079879 2.880433 4.054250 4.431549 34 H 5.196715 5.481993 4.174593 2.767025 2.219340 35 H 7.480151 6.934053 6.343479 5.373132 3.810917 36 H 5.977517 4.907324 2.751618 2.176293 2.208804 37 H 9.266948 9.315599 7.002462 5.729389 5.881260 38 H 11.218002 11.004151 8.615274 7.404678 7.355085 39 H 13.433874 13.014880 10.617273 9.482559 9.292940 40 H 12.410909 11.376356 9.220183 8.392808 7.927241 41 H 9.944715 8.983730 6.794706 5.918296 5.503493 42 H 4.148203 2.668095 1.085247 2.174292 2.903860 43 H 3.892537 3.181168 1.092797 2.117466 3.555526 16 17 18 19 20 16 C 0.000000 17 C 1.344024 0.000000 18 C 2.412101 1.447343 0.000000 19 C 2.768028 2.375130 1.347594 0.000000 20 C 2.437350 2.725151 2.347195 1.332155 0.000000 21 C 2.639473 3.740425 4.077254 3.654859 2.647908 22 C 3.120071 4.176483 4.704054 4.626671 3.881516 23 C 4.785346 5.665384 6.409985 6.688930 6.158740 24 C 4.866380 5.629345 6.073796 6.231586 5.778305 25 C 6.113535 6.703029 6.961229 7.138226 6.833642 26 C 7.163601 7.726152 8.094394 8.394979 8.124912 27 C 8.369098 8.830525 9.065969 9.361582 9.181736 28 C 8.666203 9.042138 9.055369 9.244673 9.137354 29 C 7.828355 8.192172 8.063824 8.125446 8.016788 30 C 6.525838 6.990329 6.958613 6.996510 6.786972 31 C 10.026288 10.330764 10.260619 10.451945 10.413455 32 H 5.674746 6.335013 7.028756 6.648859 5.809043 33 H 5.513750 6.107342 5.994148 4.904591 3.914411 34 H 1.081342 2.107775 3.395436 3.849160 3.427110 35 H 3.306529 2.183888 1.088531 2.159764 3.324205 36 H 3.478523 4.394354 4.396236 3.718900 2.719669 37 H 5.620014 6.449613 7.281581 7.661959 7.171526 38 H 7.199616 7.823507 8.373659 8.753998 8.433293 39 H 9.217509 9.671718 9.977968 10.340205 10.169297 40 H 8.331495 8.616894 8.311696 8.279215 8.236957 41 H 5.997359 6.450570 6.275769 6.165156 5.939897 42 H 4.302676 5.234420 5.254575 4.245458 2.946091 43 H 4.681993 5.872746 6.284486 5.531645 4.203661 21 22 23 24 25 21 C 0.000000 22 C 1.477245 0.000000 23 C 3.890013 2.424695 0.000000 24 C 3.615336 2.219686 1.365181 0.000000 25 C 4.863873 3.588240 2.539237 1.474589 0.000000 26 C 6.102664 4.727378 3.024335 2.507713 1.399354 27 C 7.282778 5.975585 4.406709 3.776976 2.419863 28 C 7.446782 6.306988 5.212049 4.269403 2.794938 29 C 6.477468 5.512144 4.953677 3.762120 2.419951 30 C 5.119035 4.128069 3.772813 2.484271 1.398544 31 C 8.822435 7.723024 6.622267 5.703203 4.228750 32 H 6.335115 7.344229 9.050100 9.480221 10.913732 33 H 5.012839 6.460054 8.788060 8.610946 9.787741 34 H 2.955903 3.079758 4.328187 4.707444 6.044076 35 H 4.916909 5.357945 6.827985 6.407770 7.115160 36 H 1.084766 2.124818 4.474681 3.906120 4.937100 37 H 4.931784 3.482985 1.079520 2.208567 2.944544 38 H 6.307097 4.853007 2.724850 2.737147 2.160387 39 H 8.228491 6.869870 5.065353 4.650505 3.402112 40 H 6.930905 6.143703 5.894721 4.629180 3.402339 41 H 4.456183 3.724900 4.038412 2.673246 2.143218 42 H 2.760367 4.149087 6.476700 6.206941 7.350184 43 H 3.056108 4.070741 6.034065 6.082083 7.353480 26 27 28 29 30 26 C 0.000000 27 C 1.383320 0.000000 28 C 2.406356 1.398420 0.000000 29 C 2.783111 2.420653 1.397380 0.000000 30 C 2.408784 2.783130 2.406332 1.384301 0.000000 31 C 3.717110 2.452574 1.433812 2.452814 3.718018 32 H 11.927886 13.249863 13.646813 12.779574 11.404799 33 H 11.075277 12.195605 12.176845 11.025489 9.777822 34 H 6.951911 8.229372 8.696839 7.998469 6.677211 35 H 8.184565 9.043075 8.964436 8.004229 7.024996 36 H 6.267816 7.326400 7.301431 6.202137 4.913321 37 H 2.912316 4.247984 5.289768 5.314805 4.315857 38 H 1.083703 2.128672 3.382115 3.866739 3.397265 39 H 2.144598 1.083733 2.154889 3.402397 3.866858 40 H 3.866966 3.402522 2.153804 1.083861 2.145812 41 H 3.386648 3.865612 3.390658 2.144083 1.082533 42 H 8.630132 9.737807 9.745125 8.638471 7.373137 43 H 8.478571 9.683169 9.906808 8.970524 7.657942 31 32 33 34 35 31 C 0.000000 32 H 15.057916 0.000000 33 H 13.463730 4.165759 0.000000 34 H 10.087710 5.612498 6.082015 0.000000 35 H 10.084160 8.055777 6.987744 4.187578 0.000000 36 H 8.615429 6.905344 4.886795 3.964932 5.169200 37 H 6.629224 9.735313 9.760639 5.037015 7.644339 38 H 4.579360 11.773836 11.296369 6.828271 8.515623 39 H 2.673219 14.054680 13.177710 8.998196 9.930638 40 H 2.673673 13.259125 11.199036 8.620661 8.196191 41 H 4.594155 10.785784 8.887866 6.295093 6.391525 42 H 11.047330 5.198202 2.576380 4.787852 6.241410 43 H 11.261531 4.796278 3.546978 4.770381 7.309549 36 37 38 39 40 36 H 0.000000 37 H 5.545404 0.000000 38 H 6.631424 2.243845 0.000000 39 H 8.330081 4.694799 2.451264 0.000000 40 H 6.510837 6.336616 4.950574 4.297233 0.000000 41 H 4.094509 4.789196 4.289468 4.949345 2.475968 42 H 2.497079 7.478867 8.880572 10.714658 8.884997 43 H 3.191450 6.906088 8.542662 10.567482 9.384842 41 42 43 41 H 0.000000 42 H 6.534865 0.000000 43 H 7.002407 1.775237 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3198160 0.0637400 0.0616083 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.1213165498 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-980.chk" B after Tr= 0.000010 -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= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 569. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1995 1916. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 569. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1843 674. Error on total polarization charges = 0.00951 SCF Done: E(RCAM-B3LYP) = -1754.11767142 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 -0.000001070 0.000000103 -0.000000466 2 9 0.000000636 0.000001975 -0.000000446 3 9 0.000001303 -0.000000214 0.000000677 4 8 -0.000000515 -0.000000051 -0.000000196 5 1 -0.000000481 -0.000000012 -0.000000169 6 7 0.000000833 -0.000000285 0.000000450 7 7 0.000000028 -0.000000245 0.000000061 8 7 0.000000405 -0.000000565 0.000000311 9 7 -0.000000261 -0.000000219 -0.000000024 10 7 -0.000000527 -0.000000396 -0.000000124 11 6 0.000000245 -0.000000163 0.000000210 12 6 0.000000830 -0.000000595 0.000000560 13 6 0.000000187 -0.000000782 0.000000349 14 6 0.000000002 -0.000000326 0.000000130 15 6 0.000000543 0.000000401 0.000000059 16 6 0.000000310 0.000000902 -0.000000183 17 6 0.000000693 0.000001385 -0.000000185 18 6 0.000001413 0.000001244 0.000000086 19 6 0.000001652 0.000000727 0.000000371 20 6 0.000001107 0.000000263 0.000000343 21 6 0.000000154 -0.000000294 0.000000156 22 6 -0.000000351 -0.000000115 -0.000000088 23 6 -0.000001199 0.000000140 -0.000000540 24 6 -0.000000746 -0.000000067 -0.000000276 25 6 -0.000000691 -0.000000125 -0.000000239 26 6 -0.000001167 0.000000010 -0.000000504 27 6 -0.000001119 -0.000000058 -0.000000428 28 6 -0.000000623 -0.000000277 -0.000000147 29 6 -0.000000143 -0.000000374 0.000000069 30 6 -0.000000181 -0.000000355 0.000000029 31 6 -0.000000570 -0.000000269 -0.000000061 32 1 0.000000076 0.000000141 -0.000000033 33 1 0.000001249 -0.000000839 0.000000802 34 1 -0.000000154 0.000000932 -0.000000399 35 1 0.000001562 0.000001634 0.000000076 36 1 0.000000377 -0.000000589 0.000000372 37 1 -0.000001629 0.000000258 -0.000000757 38 1 -0.000001565 0.000000146 -0.000000684 39 1 -0.000001492 0.000000038 -0.000000617 40 1 0.000000257 -0.000000530 0.000000296 41 1 0.000000171 -0.000000424 0.000000221 42 1 0.000000621 -0.000000969 0.000000598 43 1 -0.000000169 -0.000001162 0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001975 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 0.000000114 RMS 0.000000029 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 50 DE= 2.46D-11 DEPred=-4.51D-11 R=-5.44D-01 Trust test=-5.44D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00072 0.00226 0.00248 0.00402 0.01000 Eigenvalues --- 0.01251 0.01467 0.01536 0.01553 0.01816 Eigenvalues --- 0.01861 0.01908 0.01985 0.02063 0.02101 Eigenvalues --- 0.02121 0.02169 0.02177 0.02195 0.02209 Eigenvalues --- 0.02217 0.02234 0.02243 0.02253 0.02403 Eigenvalues --- 0.02438 0.02522 0.02574 0.02609 0.02634 Eigenvalues --- 0.02887 0.03701 0.04322 0.05269 0.05658 Eigenvalues --- 0.05718 0.05873 0.06588 0.06644 0.07511 Eigenvalues --- 0.08258 0.08516 0.09219 0.10333 0.12500 Eigenvalues --- 0.13067 0.15122 0.15709 0.15872 0.15983 Eigenvalues --- 0.16000 0.16003 0.16016 0.16029 0.16172 Eigenvalues --- 0.16579 0.17742 0.19868 0.20423 0.21099 Eigenvalues --- 0.22036 0.22368 0.22890 0.22942 0.23986 Eigenvalues --- 0.24068 0.24287 0.24355 0.24609 0.24997 Eigenvalues --- 0.25197 0.25854 0.26061 0.27125 0.28036 Eigenvalues --- 0.29216 0.30166 0.30760 0.31975 0.32580 Eigenvalues --- 0.33246 0.34017 0.34418 0.35005 0.35115 Eigenvalues --- 0.35314 0.35340 0.35413 0.35430 0.35474 Eigenvalues --- 0.35554 0.35639 0.35752 0.35850 0.35958 Eigenvalues --- 0.36046 0.36254 0.36907 0.40540 0.42313 Eigenvalues --- 0.42760 0.44052 0.44388 0.46073 0.46527 Eigenvalues --- 0.46817 0.47842 0.48350 0.49524 0.50139 Eigenvalues --- 0.50913 0.51511 0.52500 0.52739 0.53434 Eigenvalues --- 0.55670 0.56424 0.57034 0.58973 0.60769 Eigenvalues --- 0.65024 0.67395 1.34546 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.93348727D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58241 0.41759 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002002 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29557 0.00000 0.00000 -0.00000 0.00000 3.29557 R2 3.24120 -0.00000 -0.00000 -0.00000 -0.00000 3.24120 R3 2.54029 -0.00000 -0.00000 0.00000 -0.00000 2.54029 R4 2.55829 -0.00000 -0.00000 0.00000 0.00000 2.55829 R5 1.85474 -0.00000 -0.00000 0.00000 -0.00000 1.85474 R6 2.60681 -0.00000 -0.00000 -0.00000 -0.00000 2.60681 R7 2.55792 0.00000 0.00000 0.00000 0.00000 2.55792 R8 2.49624 -0.00000 -0.00000 0.00000 -0.00000 2.49624 R9 2.56060 -0.00000 -0.00000 0.00000 0.00000 2.56060 R10 2.49279 -0.00000 -0.00000 -0.00000 -0.00000 2.49279 R11 2.53195 -0.00000 -0.00000 0.00000 0.00000 2.53195 R12 2.74691 0.00000 0.00000 -0.00000 -0.00000 2.74690 R13 2.45478 0.00000 -0.00000 0.00000 0.00000 2.45478 R14 2.60328 0.00000 0.00000 -0.00000 -0.00000 2.60328 R15 2.18724 -0.00000 0.00000 -0.00000 0.00000 2.18724 R16 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R17 2.04068 -0.00000 -0.00000 0.00000 -0.00000 2.04068 R18 2.86518 0.00000 0.00000 0.00000 0.00000 2.86518 R19 2.05082 0.00000 0.00000 -0.00000 -0.00000 2.05082 R20 2.06509 0.00000 0.00000 -0.00000 -0.00000 2.06509 R21 2.95840 0.00000 -0.00000 0.00000 0.00000 2.95841 R22 2.77473 -0.00000 0.00000 -0.00000 -0.00000 2.77473 R23 2.79625 0.00000 0.00000 -0.00000 -0.00000 2.79624 R24 2.77770 -0.00000 -0.00000 -0.00000 -0.00000 2.77770 R25 2.98461 0.00000 -0.00000 0.00000 0.00000 2.98462 R26 2.53984 0.00000 -0.00000 0.00000 0.00000 2.53984 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73508 0.00000 0.00000 -0.00000 -0.00000 2.73508 R29 2.54658 -0.00000 -0.00000 0.00000 0.00000 2.54658 R30 2.05702 0.00000 -0.00000 0.00000 0.00000 2.05703 R31 2.51741 -0.00000 -0.00000 0.00000 0.00000 2.51741 R32 2.79159 0.00000 0.00000 -0.00000 -0.00000 2.79159 R33 2.04991 -0.00000 -0.00000 0.00000 0.00000 2.04991 R34 2.57982 -0.00000 -0.00000 0.00000 0.00000 2.57982 R35 2.04000 -0.00000 0.00000 -0.00000 -0.00000 2.04000 R36 2.78657 -0.00000 -0.00000 0.00000 0.00000 2.78657 R37 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R38 2.64287 -0.00000 0.00000 -0.00000 -0.00000 2.64287 R39 2.61410 0.00000 0.00000 0.00000 0.00000 2.61410 R40 2.04790 0.00000 -0.00000 0.00000 -0.00000 2.04790 R41 2.64263 0.00000 -0.00000 0.00000 -0.00000 2.64263 R42 2.04796 0.00000 -0.00000 0.00000 -0.00000 2.04796 R43 2.64066 0.00000 -0.00000 0.00000 0.00000 2.64066 R44 2.70951 0.00000 -0.00000 0.00000 -0.00000 2.70951 R45 2.61595 0.00000 0.00000 0.00000 0.00000 2.61595 R46 2.04820 0.00000 -0.00000 0.00000 -0.00000 2.04820 R47 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 A1 1.55341 -0.00000 -0.00000 -0.00000 -0.00000 1.55341 A2 1.86988 0.00000 -0.00000 0.00000 0.00000 1.86988 A3 1.79670 -0.00000 0.00000 -0.00000 -0.00000 1.79670 A4 1.79596 0.00000 0.00000 -0.00000 -0.00000 1.79596 A5 1.90759 0.00000 -0.00000 0.00000 -0.00000 1.90759 A6 2.09493 -0.00000 0.00000 -0.00000 -0.00000 2.09493 A7 2.28054 0.00000 -0.00000 0.00000 0.00000 2.28055 A8 1.95509 -0.00000 0.00000 -0.00000 -0.00000 1.95509 A9 1.99818 -0.00000 -0.00000 0.00000 0.00000 1.99818 A10 2.15915 -0.00000 0.00000 -0.00000 -0.00000 2.15915 A11 2.12586 0.00000 -0.00000 0.00000 0.00000 2.12586 A12 1.92630 -0.00000 0.00000 -0.00000 -0.00000 1.92630 A13 2.21175 0.00000 0.00000 -0.00000 0.00000 2.21175 A14 2.14513 -0.00000 -0.00000 0.00000 -0.00000 2.14513 A15 1.93156 0.00000 0.00000 -0.00000 -0.00000 1.93156 A16 1.88905 0.00000 -0.00000 0.00000 0.00000 1.88905 A17 1.90171 -0.00000 0.00000 -0.00000 -0.00000 1.90171 A18 1.96073 -0.00000 -0.00000 0.00000 0.00000 1.96073 A19 1.87438 0.00000 -0.00000 0.00000 0.00000 1.87438 A20 1.90566 0.00000 -0.00000 0.00000 0.00000 1.90566 A21 1.97085 0.00000 0.00000 -0.00000 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3.14140 A77 3.14190 -0.00000 -0.00000 0.00000 0.00000 3.14190 D1 0.00965 -0.00000 -0.00000 0.00000 0.00000 0.00965 D2 3.12617 -0.00000 -0.00000 0.00000 0.00000 3.12617 D3 -0.00834 0.00000 0.00000 -0.00000 -0.00000 -0.00834 D4 3.13917 0.00000 -0.00000 -0.00000 -0.00000 3.13917 D5 -0.81251 0.00000 -0.00000 0.00001 0.00001 -0.81250 D6 1.73710 -0.00000 -0.00000 0.00001 0.00001 1.73710 D7 2.95828 0.00000 -0.00000 0.00001 0.00001 2.95829 D8 -0.00830 0.00000 -0.00000 -0.00000 -0.00000 -0.00830 D9 3.13388 -0.00000 -0.00000 0.00000 0.00000 3.13388 D10 0.00790 -0.00000 -0.00000 0.00000 0.00000 0.00790 D11 -3.13075 -0.00000 -0.00000 0.00000 0.00000 -3.13075 D12 0.00008 -0.00000 -0.00000 0.00000 0.00000 0.00008 D13 3.12683 -0.00000 0.00000 -0.00001 -0.00000 3.12682 D14 0.00520 0.00000 0.00000 -0.00000 -0.00000 0.00520 D15 -3.13696 0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00531 0.00000 0.00000 -0.00000 -0.00000 -0.00531 D17 3.13347 0.00000 0.00000 -0.00000 -0.00000 3.13347 D18 -3.12996 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0.00000 0.00000 2.68648 D73 2.75805 0.00000 -0.00000 0.00001 0.00001 2.75805 D74 -0.24238 -0.00000 -0.00000 0.00000 0.00000 -0.24238 D75 -0.09828 0.00000 0.00001 -0.00002 -0.00001 -0.09829 D76 3.01679 -0.00000 0.00001 -0.00002 -0.00001 3.01678 D77 1.23910 0.00000 0.00001 -0.00002 -0.00000 1.23909 D78 -1.92902 0.00000 0.00001 -0.00001 -0.00000 -1.92902 D79 -2.69399 0.00000 0.00001 -0.00002 -0.00001 -2.69400 D80 0.42108 0.00000 0.00001 -0.00002 -0.00001 0.42107 D81 0.00583 -0.00000 -0.00000 0.00000 0.00000 0.00583 D82 -3.13555 0.00000 -0.00000 0.00000 -0.00000 -3.13555 D83 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D84 -0.00052 0.00000 0.00000 0.00000 0.00000 -0.00052 D85 -3.13421 0.00000 0.00002 0.00002 0.00003 -3.13418 D86 0.00739 0.00000 0.00002 0.00002 0.00003 0.00742 D87 0.00716 0.00000 0.00002 0.00002 0.00004 0.00719 D88 -3.13442 0.00000 0.00002 0.00002 0.00004 -3.13439 D89 -3.14119 -0.00000 0.00000 -0.00000 0.00000 -3.14119 D90 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D91 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D92 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14059 D93 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14150 D94 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 D95 -0.00008 -0.00000 -0.00000 -0.00000 -0.00000 -0.00008 D96 -3.14157 0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D97 -0.00041 0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D98 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D99 3.14059 -0.00000 -0.00000 -0.00000 -0.00000 3.14059 D100 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14116 -0.00000 -0.00000 0.00000 0.00000 -3.14116 D103 3.14134 -0.00000 -0.00000 -0.00000 -0.00000 3.14134 D104 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D105 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D106 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D107 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D108 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D109 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D110 3.14128 -0.00000 -0.00000 0.00000 0.00000 3.14128 D111 -3.14156 0.00000 0.00000 -0.00000 0.00000 -3.14156 D112 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.045125D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.719786 5.281693 7.311789 2 9 0 -1.128778 7.884195 3.769985 3 9 0 3.828360 9.716990 3.940572 4 8 0 3.138024 5.679890 4.877271 5 1 0 3.379418 5.430001 3.959339 6 7 0 5.331455 7.395633 0.972569 7 7 0 4.505896 5.995411 2.525100 8 7 0 5.001341 7.111089 3.113187 9 7 0 2.013792 7.548691 8.470635 10 7 0 -0.436385 9.368660 15.443543 11 6 0 4.724145 6.216563 1.243085 12 6 0 5.483692 7.931679 2.170232 13 6 0 4.931726 7.264489 4.556992 14 6 0 3.526731 6.991179 5.057114 15 6 0 2.378593 8.046071 4.916262 16 6 0 1.041244 7.522788 4.559597 17 6 0 0.086288 8.351880 4.104550 18 6 0 0.279127 9.783068 4.201069 19 6 0 1.554909 10.216806 4.184889 20 6 0 2.587709 9.397972 4.378470 21 6 0 3.032925 7.619426 6.288959 22 6 0 2.283429 6.931333 7.359957 23 6 0 1.079224 5.486000 8.889679 24 6 0 1.328103 6.745117 9.354871 25 6 0 0.941331 7.293274 10.668014 26 6 0 0.251712 6.520038 11.608612 27 6 0 -0.104787 7.048497 12.836299 28 6 0 0.226578 8.371415 13.145597 29 6 0 0.915426 9.153927 12.215096 30 6 0 1.266848 8.614882 10.989445 31 6 0 -0.140346 8.923374 14.417024 32 1 0 4.435277 5.502922 0.484864 33 1 0 5.925242 8.890698 2.397069 34 1 0 0.835676 6.468181 4.681447 35 1 0 -0.580274 10.402397 4.451589 36 1 0 3.638407 8.424919 6.690566 37 1 0 0.566389 4.672210 9.379689 38 1 0 -0.012401 5.492793 11.386301 39 1 0 -0.638813 6.441499 13.557996 40 1 0 1.172050 10.179243 12.455152 41 1 0 1.800307 9.214619 10.263073 42 1 0 5.272316 8.263576 4.809152 43 1 0 5.593307 6.530907 5.024297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.237530 0.000000 3 F 5.956765 5.287859 0.000000 4 O 2.845494 4.928554 4.201446 0.000000 5 H 3.743701 5.136415 4.310472 0.981486 0.000000 6 N 7.595960 7.056830 4.056727 4.796000 4.073690 7 N 5.584281 6.071803 4.038906 2.739222 1.909367 8 N 5.634142 6.213489 2.975091 2.938074 2.484485 9 N 2.562937 5.664311 5.340004 4.203401 5.167744 10 N 9.352957 11.787918 12.273049 11.748598 12.726364 11 C 6.835885 6.589607 4.509086 4.001388 3.131294 12 C 6.901089 6.803398 3.010243 4.230931 3.726562 13 C 4.673002 6.142730 2.759012 2.414726 2.476327 14 C 3.357224 4.912021 2.961029 1.379462 1.914181 15 C 3.716768 3.693482 2.417801 2.485371 2.959928 16 C 3.613515 2.337327 3.600796 2.809569 3.194859 17 C 4.730830 1.344266 3.986667 4.129131 4.404903 18 C 5.658132 2.402863 3.559394 5.046446 5.349713 19 C 5.844658 3.579860 2.340531 4.854818 5.127690 20 C 5.128490 4.058824 1.353788 3.791542 4.067833 21 C 2.869758 4.871869 3.247678 2.401190 3.215707 22 C 1.743940 5.043709 4.673210 2.908638 3.875487 23 C 1.715167 6.069422 7.067721 4.513942 5.440799 24 C 2.543465 6.206828 6.663178 4.945648 5.920236 25 C 3.989573 7.226157 7.711538 6.400092 7.377153 26 C 4.706530 8.075318 9.044985 7.372083 8.335593 27 C 6.080368 9.162150 10.085854 8.702588 9.672623 28 C 6.768262 9.485593 9.975765 9.169844 10.147889 29 C 6.299493 8.781281 8.790334 8.417396 9.385969 30 C 4.984019 7.641566 7.580408 7.033786 8.001800 31 C 8.197944 10.743199 11.231050 10.595980 11.573918 32 H 7.350492 6.886304 5.483487 4.583385 3.632097 33 H 7.407109 7.256525 2.731680 4.922325 4.571469 34 H 3.017964 2.587458 4.478818 2.441425 2.840754 35 H 6.300210 2.665855 4.490766 6.025697 6.375437 36 H 3.734555 5.616781 3.044338 3.327704 4.061553 37 H 2.444996 6.682756 8.103965 5.282092 6.153664 38 H 4.432458 8.060606 9.382652 7.233786 8.165057 39 H 6.776669 9.905887 11.098618 9.497344 10.454833 40 H 7.123215 9.273251 8.931278 9.029591 9.980311 41 H 4.917771 7.246362 6.658783 6.579564 7.520239 42 H 5.270227 6.495984 2.225275 3.351907 3.512035 43 H 4.668759 6.970733 3.800082 2.602741 2.692105 6 7 8 9 10 6 N 0.000000 7 N 2.247781 0.000000 8 N 2.184533 1.355009 0.000000 9 N 8.200690 6.631187 6.149731 0.000000 10 N 15.702545 14.236963 13.663937 7.611643 0.000000 11 C 1.353592 1.319130 2.091482 7.833138 15.434371 12 C 1.320954 2.197988 1.339849 7.202914 14.604555 13 C 3.609026 2.433203 1.453600 4.889960 12.319138 14 C 4.483762 2.891611 2.442889 3.775173 11.368229 15 C 4.969424 3.801089 3.317239 3.607497 10.977113 16 C 5.593644 4.298357 4.236032 4.030228 11.137814 17 C 6.183485 5.251718 5.165279 4.839740 11.396482 18 C 6.453610 5.917837 5.533739 5.121591 11.272839 19 C 5.704412 5.411413 4.761504 5.069224 11.464811 20 C 4.810163 4.323406 3.557583 4.527144 11.470913 21 C 5.796320 4.355881 3.770756 2.409013 9.944966 22 C 7.092585 5.402884 5.045237 1.299015 8.870305 23 C 9.187426 7.246340 7.168806 2.302978 7.766933 24 C 9.311981 7.570086 7.251568 1.377597 6.860636 25 C 10.643558 8.983185 8.578595 2.458431 5.386187 26 C 11.819301 10.044078 9.750927 3.742987 4.826471 27 C 13.054552 11.344082 10.982503 4.878277 3.505829 28 C 13.236107 11.694140 11.181951 5.072108 2.591250 29 C 12.206036 10.805726 10.183940 4.219500 3.506619 30 C 10.878667 9.433885 8.845522 2.835329 4.827855 31 C 14.595478 13.098793 12.549823 6.472218 1.157438 32 H 2.150196 2.100023 3.132844 8.591932 16.199972 33 H 2.148721 3.227014 2.129184 7.347696 14.522715 34 H 5.901523 4.282973 4.497281 4.112591 11.218450 35 H 7.489510 7.000144 6.616530 5.570059 11.041394 36 H 6.051556 4.899607 4.047391 2.564332 9.700990 37 H 10.040048 8.015982 8.055184 3.345968 7.735149 38 H 11.858474 9.959343 9.808206 4.102838 5.627018 39 H 13.962358 12.181618 11.889227 5.843238 3.487770 40 H 12.525927 11.279402 10.552220 4.848165 3.489211 41 H 10.104018 8.806801 8.111247 2.456364 5.644802 42 H 3.933979 3.308907 2.068321 4.953332 12.120262 43 H 4.151243 2.777626 2.083117 5.072086 12.368133 11 12 13 14 15 11 C 0.000000 12 C 2.092400 0.000000 13 C 3.481842 2.538983 0.000000 14 C 4.071934 3.612247 1.516190 0.000000 15 C 4.726620 4.146734 2.694148 1.565521 0.000000 16 C 5.125352 5.060791 3.899048 2.589938 1.479709 17 C 5.852971 5.748924 4.986521 3.820410 2.450930 18 C 6.420889 5.885528 5.302509 4.367424 2.817165 19 C 5.890688 4.971517 4.500836 3.879888 2.434225 20 C 4.951400 3.925946 3.174592 2.671137 1.469893 21 C 5.503553 4.802882 2.594443 1.468326 1.579390 22 C 6.624509 6.178643 3.870541 2.617722 2.687628 23 C 8.502328 8.398313 6.064402 4.790032 4.902078 24 C 8.809855 8.384265 6.022914 4.833759 4.743128 25 C 10.212653 9.656755 7.298539 6.185285 5.976210 26 C 11.293312 10.883445 8.496004 7.339608 7.186095 27 C 12.586235 12.073777 9.693298 8.585274 8.359983 28 C 12.905088 12.177408 9.855346 8.844186 8.512284 29 C 11.979961 11.102353 8.851395 7.920423 7.526034 30 C 10.615854 9.799339 7.525379 6.552559 6.200248 31 C 14.301845 13.512852 11.211513 10.236637 9.868090 32 H 1.080568 3.136638 4.464505 4.893448 5.507707 33 H 3.150447 1.079879 2.880434 4.054241 4.431529 34 H 5.196714 5.481978 4.174592 2.767025 2.219339 35 H 7.480145 6.934027 6.343479 5.373134 3.810918 36 H 5.977517 4.907319 2.751619 2.176292 2.208803 37 H 9.266946 9.315594 7.002463 5.729389 5.881259 38 H 11.218001 11.004142 8.615263 7.404676 7.355100 39 H 13.433873 13.014871 10.617264 9.482558 9.292952 40 H 12.410909 11.376352 9.220189 8.392809 7.927234 41 H 9.944715 8.983726 6.794715 5.918297 5.503482 42 H 4.148203 2.668096 1.085247 2.174292 2.903861 43 H 3.892534 3.181174 1.092797 2.117466 3.555527 16 17 18 19 20 16 C 0.000000 17 C 1.344024 0.000000 18 C 2.412100 1.447343 0.000000 19 C 2.768030 2.375131 1.347594 0.000000 20 C 2.437350 2.725151 2.347194 1.332155 0.000000 21 C 2.639474 3.740428 4.077258 3.654863 2.647907 22 C 3.120073 4.176489 4.704061 4.626676 3.881515 23 C 4.785348 5.665391 6.409993 6.688935 6.158739 24 C 4.866386 5.629357 6.073810 6.231595 5.778306 25 C 6.113544 6.703045 6.961247 7.138237 6.833643 26 C 7.163622 7.726187 8.094431 8.395003 8.124921 27 C 8.369117 8.830558 9.066006 9.361606 9.181745 28 C 8.666212 9.042157 9.055391 9.244686 9.137356 29 C 7.828352 8.192173 8.063827 8.125446 8.016782 30 C 6.525833 6.990327 6.958613 6.996507 6.786965 31 C 10.026298 10.330783 10.260641 10.451958 10.413457 32 H 5.674748 6.335013 7.028756 6.648864 5.809052 33 H 5.513724 6.107307 5.994111 4.904557 3.914385 34 H 1.081342 2.107775 3.395435 3.849162 3.427111 35 H 3.306529 2.183887 1.088531 2.159764 3.324204 36 H 3.478523 4.394356 4.396240 3.718903 2.719666 37 H 5.620015 6.449618 7.281586 7.661962 7.171524 38 H 7.199648 7.823555 8.373709 8.754033 8.433308 39 H 9.217535 9.671761 9.978014 10.340236 10.169310 40 H 8.331485 8.616884 8.311687 8.279205 8.236945 41 H 5.997342 6.450550 6.275748 6.165138 5.939880 42 H 4.302675 5.234419 5.254575 4.245459 2.946092 43 H 4.681992 5.872745 6.284486 5.531647 4.203662 21 22 23 24 25 21 C 0.000000 22 C 1.477245 0.000000 23 C 3.890012 2.424695 0.000000 24 C 3.615335 2.219686 1.365181 0.000000 25 C 4.863873 3.588240 2.539238 1.474589 0.000000 26 C 6.102664 4.727378 3.024336 2.507713 1.399354 27 C 7.282778 5.975585 4.406709 3.776976 2.419863 28 C 7.446781 6.306988 5.212049 4.269403 2.794938 29 C 6.477468 5.512144 4.953677 3.762121 2.419951 30 C 5.119035 4.128069 3.772813 2.484270 1.398544 31 C 8.822435 7.723024 6.622267 5.703204 4.228750 32 H 6.335116 7.344230 9.050099 9.480222 10.913733 33 H 5.012828 6.460045 8.788052 8.610936 9.787731 34 H 2.955903 3.079759 4.328188 4.707448 6.044082 35 H 4.916917 5.357956 6.827997 6.407791 7.115187 36 H 1.084766 2.124818 4.474680 3.906119 4.937098 37 H 4.931784 3.482984 1.079520 2.208567 2.944544 38 H 6.307097 4.853007 2.724851 2.737147 2.160387 39 H 8.228491 6.869870 5.065354 4.650505 3.402112 40 H 6.930905 6.143703 5.894721 4.629180 3.402339 41 H 4.456183 3.724900 4.038412 2.673246 2.143218 42 H 2.760368 4.149087 6.476701 6.206940 7.350183 43 H 3.056109 4.070742 6.034066 6.082082 7.353477 26 27 28 29 30 26 C 0.000000 27 C 1.383320 0.000000 28 C 2.406356 1.398420 0.000000 29 C 2.783111 2.420653 1.397380 0.000000 30 C 2.408784 2.783130 2.406332 1.384301 0.000000 31 C 3.717110 2.452574 1.433812 2.452814 3.718018 32 H 11.927888 13.249865 13.646815 12.779574 11.404799 33 H 11.075265 12.195593 12.176834 11.025480 9.777813 34 H 6.951929 8.229389 8.696846 7.998466 6.677205 35 H 8.184614 9.043125 8.964468 8.004239 7.025001 36 H 6.267811 7.326396 7.301430 6.202138 4.913322 37 H 2.912317 4.247984 5.289769 5.314805 4.315856 38 H 1.083703 2.128672 3.382115 3.866739 3.397265 39 H 2.144598 1.083733 2.154889 3.402397 3.866858 40 H 3.866966 3.402522 2.153804 1.083861 2.145812 41 H 3.386648 3.865612 3.390658 2.144083 1.082533 42 H 8.630124 9.737800 9.745123 8.638473 7.373141 43 H 8.478558 9.683157 9.906804 8.970529 7.657949 31 32 33 34 35 31 C 0.000000 32 H 15.057918 0.000000 33 H 13.463719 4.165759 0.000000 34 H 10.087717 5.612500 6.081994 0.000000 35 H 10.084193 8.055775 6.987706 4.187577 0.000000 36 H 8.615427 6.905346 4.886786 3.964932 5.169208 37 H 6.629224 9.735311 9.760632 5.037014 7.644348 38 H 4.579360 11.773838 11.296356 6.828300 8.515687 39 H 2.673219 14.054682 13.177697 8.998219 9.930699 40 H 2.673673 13.259125 11.199028 8.620650 8.196186 41 H 4.594155 10.785784 8.887859 6.295076 6.391506 42 H 11.047327 5.198203 2.576381 4.787852 6.241412 43 H 11.261527 4.796273 3.546988 4.770380 7.309551 36 37 38 39 40 36 H 0.000000 37 H 5.545404 0.000000 38 H 6.631417 2.243846 0.000000 39 H 8.330076 4.694800 2.451264 0.000000 40 H 6.510839 6.336616 4.950574 4.297233 0.000000 41 H 4.094514 4.789196 4.289469 4.949345 2.475968 42 H 2.497080 7.478868 8.880561 10.714648 8.885003 43 H 3.191452 6.906091 8.542642 10.567465 9.384853 41 42 43 41 H 0.000000 42 H 6.534874 0.000000 43 H 7.002423 1.775237 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3198157 0.0637400 0.0616083 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.1212167806 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-980.chk" B after Tr= -0.000034 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= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2935. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3042 1772. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2483. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2750 1228. Error on total polarization charges = 0.00951 SCF Done: E(RCAM-B3LYP) = -1754.11767142 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 -0.000001048 0.000000153 -0.000000463 2 9 0.000000571 0.000001959 -0.000000450 3 9 0.000001435 -0.000000167 0.000000599 4 8 -0.000000523 -0.000000051 -0.000000163 5 1 -0.000000462 -0.000000014 -0.000000184 6 7 0.000000835 -0.000000367 0.000000460 7 7 -0.000000052 -0.000000248 0.000000045 8 7 0.000000382 -0.000000580 0.000000329 9 7 -0.000000254 -0.000000238 -0.000000060 10 7 -0.000000485 -0.000000455 -0.000000261 11 6 0.000000276 -0.000000125 0.000000132 12 6 0.000000900 -0.000000559 0.000000602 13 6 0.000000201 -0.000000758 0.000000398 14 6 -0.000000042 -0.000000264 0.000000116 15 6 0.000000507 0.000000190 0.000000184 16 6 0.000000312 0.000000902 -0.000000232 17 6 0.000000876 0.000001403 -0.000000186 18 6 0.000001381 0.000001323 0.000000097 19 6 0.000001405 0.000000687 0.000000370 20 6 0.000001153 0.000000288 0.000000375 21 6 0.000000114 -0.000000256 0.000000129 22 6 -0.000000346 -0.000000109 -0.000000100 23 6 -0.000001182 0.000000112 -0.000000485 24 6 -0.000000771 -0.000000062 -0.000000288 25 6 -0.000000700 -0.000000142 -0.000000230 26 6 -0.000001161 0.000000018 -0.000000487 27 6 -0.000001132 -0.000000107 -0.000000479 28 6 -0.000000608 -0.000000278 -0.000000185 29 6 -0.000000103 -0.000000378 0.000000042 30 6 -0.000000178 -0.000000340 0.000000033 31 6 -0.000000633 -0.000000184 0.000000143 32 1 0.000000068 0.000000149 -0.000000026 33 1 0.000001241 -0.000000844 0.000000785 34 1 -0.000000145 0.000000975 -0.000000403 35 1 0.000001613 0.000001605 0.000000087 36 1 0.000000400 -0.000000606 0.000000380 37 1 -0.000001641 0.000000248 -0.000000746 38 1 -0.000001605 0.000000155 -0.000000707 39 1 -0.000001527 0.000000049 -0.000000621 40 1 0.000000281 -0.000000532 0.000000313 41 1 0.000000196 -0.000000429 0.000000237 42 1 0.000000628 -0.000000976 0.000000589 43 1 -0.000000181 -0.000001148 0.000000311 ------------------------------------------------------------------- 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 0.000000201 RMS 0.000000026 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 51 DE= 2.73D-12 DEPred=-1.05D-11 R=-2.61D-01 Trust test=-2.61D-01 RLast= 8.80D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00081 0.00201 0.00263 0.00393 0.01014 Eigenvalues --- 0.01251 0.01466 0.01533 0.01570 0.01816 Eigenvalues --- 0.01858 0.01908 0.01984 0.02064 0.02101 Eigenvalues --- 0.02121 0.02168 0.02177 0.02186 0.02209 Eigenvalues --- 0.02217 0.02234 0.02243 0.02257 0.02410 Eigenvalues --- 0.02442 0.02523 0.02580 0.02609 0.02637 Eigenvalues --- 0.02889 0.03709 0.04145 0.05291 0.05657 Eigenvalues --- 0.05717 0.05879 0.06582 0.06630 0.07516 Eigenvalues --- 0.08305 0.08551 0.09204 0.10277 0.12475 Eigenvalues --- 0.13052 0.14998 0.15743 0.15874 0.15982 Eigenvalues --- 0.16001 0.16003 0.16014 0.16028 0.16168 Eigenvalues --- 0.16630 0.17734 0.19869 0.20407 0.21113 Eigenvalues --- 0.22040 0.22437 0.22893 0.22944 0.23986 Eigenvalues --- 0.24074 0.24277 0.24345 0.24609 0.24997 Eigenvalues --- 0.25191 0.25838 0.26037 0.27188 0.27998 Eigenvalues --- 0.29140 0.30133 0.30765 0.31985 0.32588 Eigenvalues --- 0.33249 0.34008 0.34400 0.35005 0.35115 Eigenvalues --- 0.35300 0.35341 0.35420 0.35431 0.35475 Eigenvalues --- 0.35559 0.35634 0.35743 0.35856 0.35951 Eigenvalues --- 0.36027 0.36209 0.36935 0.40536 0.42325 Eigenvalues --- 0.42759 0.44099 0.44403 0.46073 0.46495 Eigenvalues --- 0.46864 0.47923 0.48375 0.49517 0.50183 Eigenvalues --- 0.50972 0.51424 0.52515 0.52833 0.53485 Eigenvalues --- 0.55611 0.56390 0.57150 0.58970 0.60820 Eigenvalues --- 0.65023 0.67338 1.33702 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-6.36837971D-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: 0.67599 0.32401 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29557 -0.00000 -0.00000 0.00000 0.00000 3.29557 R2 3.24120 0.00000 0.00000 -0.00000 0.00000 3.24120 R3 2.54029 0.00000 0.00000 0.00000 0.00000 2.54029 R4 2.55829 0.00000 -0.00000 0.00000 -0.00000 2.55829 R5 1.85474 -0.00000 0.00000 -0.00000 -0.00000 1.85474 R6 2.60681 -0.00000 0.00000 0.00000 0.00000 2.60681 R7 2.55792 -0.00000 -0.00000 0.00000 0.00000 2.55792 R8 2.49624 0.00000 0.00000 0.00000 0.00000 2.49624 R9 2.56060 0.00000 -0.00000 0.00000 0.00000 2.56060 R10 2.49279 0.00000 0.00000 -0.00000 -0.00000 2.49279 R11 2.53195 0.00000 -0.00000 -0.00000 -0.00000 2.53195 R12 2.74690 0.00000 0.00000 0.00000 0.00000 2.74691 R13 2.45478 -0.00000 -0.00000 -0.00000 -0.00000 2.45478 R14 2.60328 0.00000 0.00000 0.00000 0.00000 2.60328 R15 2.18724 -0.00000 -0.00000 -0.00000 -0.00000 2.18724 R16 2.04198 0.00000 0.00000 0.00000 0.00000 2.04198 R17 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R18 2.86518 0.00000 -0.00000 -0.00000 -0.00000 2.86518 R19 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R20 2.06509 -0.00000 0.00000 -0.00000 -0.00000 2.06509 R21 2.95841 -0.00000 -0.00000 -0.00000 -0.00000 2.95841 R22 2.77473 -0.00000 0.00000 0.00000 0.00000 2.77473 R23 2.79624 -0.00000 0.00000 0.00000 0.00000 2.79624 R24 2.77770 0.00000 0.00000 0.00000 0.00000 2.77770 R25 2.98462 -0.00000 -0.00000 -0.00000 -0.00000 2.98461 R26 2.53984 -0.00000 -0.00000 -0.00000 -0.00000 2.53984 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73508 -0.00000 0.00000 0.00000 0.00000 2.73508 R29 2.54658 -0.00000 -0.00000 -0.00000 -0.00000 2.54658 R30 2.05703 -0.00000 -0.00000 -0.00000 -0.00000 2.05703 R31 2.51741 0.00000 -0.00000 -0.00000 -0.00000 2.51741 R32 2.79159 -0.00000 0.00000 0.00000 0.00000 2.79159 R33 2.04991 0.00000 -0.00000 0.00000 -0.00000 2.04991 R34 2.57982 -0.00000 -0.00000 -0.00000 -0.00000 2.57982 R35 2.04000 0.00000 0.00000 0.00000 0.00000 2.04000 R36 2.78657 -0.00000 -0.00000 -0.00000 -0.00000 2.78657 R37 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R38 2.64287 -0.00000 0.00000 -0.00000 -0.00000 2.64287 R39 2.61410 -0.00000 -0.00000 0.00000 -0.00000 2.61410 R40 2.04790 0.00000 0.00000 0.00000 0.00000 2.04790 R41 2.64263 0.00000 0.00000 0.00000 0.00000 2.64263 R42 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R43 2.64066 0.00000 -0.00000 0.00000 0.00000 2.64066 R44 2.70951 0.00000 0.00000 0.00000 0.00000 2.70951 R45 2.61595 -0.00000 -0.00000 0.00000 0.00000 2.61595 R46 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R47 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 A1 1.55341 0.00000 0.00000 0.00000 0.00000 1.55341 A2 1.86988 -0.00000 -0.00000 0.00000 -0.00000 1.86988 A3 1.79670 0.00000 0.00000 0.00000 0.00000 1.79670 A4 1.79596 0.00000 0.00000 0.00000 0.00000 1.79596 A5 1.90759 -0.00000 0.00000 0.00000 0.00000 1.90759 A6 2.09493 0.00000 0.00000 0.00000 0.00000 2.09493 A7 2.28055 -0.00000 -0.00000 -0.00000 -0.00000 2.28055 A8 1.95509 0.00000 0.00000 0.00000 0.00000 1.95509 A9 1.99818 -0.00000 -0.00000 -0.00000 -0.00000 1.99818 A10 2.15915 0.00000 0.00000 -0.00000 -0.00000 2.15915 A11 2.12586 0.00000 -0.00000 0.00000 0.00000 2.12586 A12 1.92630 -0.00000 0.00000 -0.00000 -0.00000 1.92630 A13 2.21175 -0.00000 -0.00000 -0.00000 -0.00000 2.21175 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A16 1.88905 -0.00000 -0.00000 -0.00000 -0.00000 1.88905 A17 1.90171 -0.00000 0.00000 -0.00000 -0.00000 1.90171 A18 1.96073 0.00000 -0.00000 0.00000 0.00000 1.96073 A19 1.87438 -0.00000 -0.00000 -0.00000 -0.00000 1.87438 A20 1.90566 0.00000 -0.00000 -0.00000 -0.00000 1.90566 A21 1.97085 -0.00000 0.00000 -0.00000 -0.00000 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-2.50707 0.00000 0.00000 0.00000 0.00000 -2.50707 D56 0.49819 0.00000 0.00000 0.00000 0.00000 0.49819 D57 1.20736 0.00000 0.00000 -0.00000 0.00000 1.20737 D58 -2.07056 0.00000 0.00000 0.00000 0.00000 -2.07056 D59 -0.21056 -0.00000 0.00000 0.00000 0.00000 -0.21056 D60 -2.56404 -0.00000 0.00000 -0.00000 0.00000 -2.56404 D61 2.31460 -0.00000 0.00000 0.00000 0.00000 2.31460 D62 -0.03889 -0.00000 -0.00000 0.00000 -0.00000 -0.03889 D63 3.13411 0.00000 0.00000 0.00000 0.00000 3.13411 D64 -0.20306 -0.00000 0.00000 -0.00000 0.00000 -0.20306 D65 -0.02193 0.00000 0.00000 0.00000 0.00000 -0.02193 D66 2.92408 -0.00000 0.00000 -0.00000 -0.00000 2.92408 D67 -2.84461 -0.00000 0.00000 0.00000 0.00000 -2.84461 D68 0.47833 0.00000 0.00000 0.00000 0.00000 0.47833 D69 0.48858 0.00000 0.00000 0.00000 0.00000 0.48858 D70 -2.47167 0.00000 0.00000 0.00000 0.00000 -2.47167 D71 -0.26095 -0.00000 -0.00000 -0.00000 -0.00000 -0.26095 D72 2.68648 -0.00000 -0.00000 -0.00000 -0.00000 2.68648 D73 2.75805 -0.00000 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-0.00000 -0.00000 -0.00000 0.00039 D92 -3.14059 -0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D93 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D94 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 D95 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D96 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D97 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D98 3.14154 -0.00000 -0.00000 -0.00000 -0.00000 3.14154 D99 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D100 -0.00064 0.00000 0.00000 -0.00000 0.00000 -0.00064 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14116 0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D103 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D104 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D105 0.00020 0.00000 -0.00000 -0.00000 -0.00000 0.00020 D106 3.14155 0.00000 -0.00000 -0.00000 -0.00000 3.14155 D107 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D108 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D109 -0.00022 -0.00000 -0.00000 0.00000 -0.00000 -0.00022 D110 3.14128 0.00000 -0.00000 0.00000 -0.00000 3.14128 D111 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D112 -0.00007 0.00000 -0.00000 0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.329907D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.719795 5.281690 7.311793 2 9 0 -1.128781 7.884192 3.769991 3 9 0 3.828356 9.716989 3.940566 4 8 0 3.138025 5.679890 4.877271 5 1 0 3.379417 5.430002 3.959338 6 7 0 5.331460 7.395631 0.972568 7 7 0 4.505891 5.995415 2.525098 8 7 0 5.001341 7.111090 3.113185 9 7 0 2.013792 7.548692 8.470634 10 7 0 -0.436391 9.368662 15.443541 11 6 0 4.724143 6.216565 1.243083 12 6 0 5.483698 7.931678 2.170231 13 6 0 4.931726 7.264491 4.556991 14 6 0 3.526731 6.991180 5.057113 15 6 0 2.378593 8.046071 4.916262 16 6 0 1.041243 7.522787 4.559599 17 6 0 0.086286 8.351878 4.104554 18 6 0 0.279123 9.783066 4.201075 19 6 0 1.554905 10.216804 4.184891 20 6 0 2.587707 9.397972 4.378469 21 6 0 3.032926 7.619427 6.288959 22 6 0 2.283431 6.931333 7.359958 23 6 0 1.079232 5.485998 8.889682 24 6 0 1.328106 6.745117 9.354872 25 6 0 0.941332 7.293274 10.668014 26 6 0 0.251705 6.520041 11.608608 27 6 0 -0.104795 7.048500 12.836294 28 6 0 0.226575 8.371416 13.145596 29 6 0 0.915431 9.153926 12.215098 30 6 0 1.266855 8.614880 10.989447 31 6 0 -0.140350 8.923375 14.417022 32 1 0 4.435272 5.502926 0.484862 33 1 0 5.925252 8.890694 2.397068 34 1 0 0.835677 6.468180 4.681448 35 1 0 -0.580277 10.402395 4.451598 36 1 0 3.638408 8.424921 6.690565 37 1 0 0.566402 4.672206 9.379694 38 1 0 -0.012415 5.492798 11.386294 39 1 0 -0.638828 6.441505 13.557988 40 1 0 1.172060 10.179239 12.455156 41 1 0 1.800320 9.214615 10.263079 42 1 0 5.272315 8.263578 4.809150 43 1 0 5.593307 6.530909 5.024296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.237534 0.000000 3 F 5.956767 5.287858 0.000000 4 O 2.845493 4.928554 4.201446 0.000000 5 H 3.743700 5.136414 4.310471 0.981486 0.000000 6 N 7.595962 7.056839 4.056727 4.796002 4.073692 7 N 5.584279 6.071800 4.038901 2.739221 1.909366 8 N 5.634141 6.213491 2.975090 2.938074 2.484485 9 N 2.562937 5.664307 5.340007 4.203401 5.167743 10 N 9.352957 11.787910 12.273053 11.748597 12.726364 11 C 6.835885 6.589610 4.509082 4.001389 3.131295 12 C 6.901090 6.803408 3.010246 4.230933 3.726564 13 C 4.673000 6.142730 2.759013 2.414726 2.476328 14 C 3.357223 4.912021 2.961029 1.379463 1.914180 15 C 3.716770 3.693482 2.417802 2.485371 2.959927 16 C 3.613519 2.337327 3.600795 2.809569 3.194858 17 C 4.730834 1.344266 3.986666 4.129131 4.404902 18 C 5.658134 2.402863 3.559394 5.046446 5.349713 19 C 5.844660 3.579859 2.340532 4.854817 5.127689 20 C 5.128492 4.058824 1.353788 3.791542 4.067832 21 C 2.869758 4.871868 3.247681 2.401190 3.215707 22 C 1.743940 5.043708 4.673212 2.908638 3.875486 23 C 1.715167 6.069423 7.067724 4.513941 5.440798 24 C 2.543464 6.206825 6.663181 4.945647 5.920236 25 C 3.989573 7.226152 7.711541 6.400091 7.377152 26 C 4.706530 8.075306 9.044987 7.372082 8.335592 27 C 6.080367 9.162139 10.085857 8.702587 9.672622 28 C 6.768262 9.485586 9.975769 9.169844 10.147889 29 C 6.299493 8.781279 8.790339 8.417396 9.385968 30 C 4.984019 7.641565 7.580413 7.033785 8.001799 31 C 8.197944 10.743191 11.231054 10.595979 11.573917 32 H 7.350493 6.886305 5.483482 4.583386 3.632098 33 H 7.407111 7.256538 2.731688 4.922327 4.571472 34 H 3.017969 2.587458 4.478817 2.441425 2.840752 35 H 6.300211 2.665856 4.490766 6.025697 6.375436 36 H 3.734554 5.616781 3.044342 3.327704 4.061553 37 H 2.444996 6.682759 8.103968 5.282091 6.153663 38 H 4.432457 8.060590 9.382653 7.233785 8.165056 39 H 6.776669 9.905872 11.098619 9.497343 10.454832 40 H 7.123215 9.273252 8.931284 9.029591 9.980311 41 H 4.917771 7.246367 6.658790 6.579564 7.520238 42 H 5.270225 6.495984 2.225277 3.351907 3.512036 43 H 4.668756 6.970733 3.800083 2.602741 2.692106 6 7 8 9 10 6 N 0.000000 7 N 2.247781 0.000000 8 N 2.184533 1.355009 0.000000 9 N 8.200692 6.631186 6.149732 0.000000 10 N 15.702548 14.236963 13.663939 7.611643 0.000000 11 C 1.353592 1.319130 2.091482 7.833139 15.434372 12 C 1.320954 2.197988 1.339849 7.202917 14.604558 13 C 3.609026 2.433203 1.453600 4.889961 12.319139 14 C 4.483764 2.891609 2.442889 3.775173 11.368229 15 C 4.969428 3.801085 3.317240 3.607496 10.977112 16 C 5.593650 4.298353 4.236033 4.030226 11.137812 17 C 6.183494 5.251715 5.165281 4.839736 11.396476 18 C 6.453620 5.917834 5.533741 5.121586 11.272832 19 C 5.704420 5.411410 4.761505 5.069220 11.464807 20 C 4.810167 4.323402 3.557583 4.527144 11.470913 21 C 5.796323 4.355880 3.770756 2.409013 9.944966 22 C 7.092588 5.402882 5.045237 1.299015 8.870305 23 C 9.187428 7.246339 7.168806 2.302978 7.766933 24 C 9.311984 7.570085 7.251568 1.377597 6.860636 25 C 10.643560 8.983184 8.578595 2.458432 5.386187 26 C 11.819303 10.044078 9.750928 3.742987 4.826471 27 C 13.054554 11.344082 10.982504 4.878277 3.505829 28 C 13.236110 11.694139 11.181952 5.072108 2.591250 29 C 12.206039 10.805725 10.183941 4.219500 3.506619 30 C 10.878670 9.433884 8.845522 2.835329 4.827855 31 C 14.595480 13.098792 12.549824 6.472218 1.157437 32 H 2.150196 2.100023 3.132844 8.591932 16.199972 33 H 2.148721 3.227014 2.129184 7.347700 14.522720 34 H 5.901527 4.282969 4.497281 4.112590 11.218449 35 H 7.489520 7.000141 6.616532 5.570051 11.041382 36 H 6.051558 4.899606 4.047392 2.564333 9.700991 37 H 10.040050 8.015980 8.055183 3.345968 7.735149 38 H 11.858476 9.959343 9.808208 4.102839 5.627018 39 H 13.962361 12.181618 11.889229 5.843238 3.487770 40 H 12.525930 11.279401 10.552220 4.848165 3.489211 41 H 10.104021 8.806799 8.111247 2.456364 5.644802 42 H 3.933979 3.308907 2.068321 4.953333 12.120264 43 H 4.151241 2.777628 2.083117 5.072087 12.368135 11 12 13 14 15 11 C 0.000000 12 C 2.092400 0.000000 13 C 3.481842 2.538983 0.000000 14 C 4.071935 3.612249 1.516190 0.000000 15 C 4.726620 4.146739 2.694147 1.565521 0.000000 16 C 5.125353 5.060798 3.899048 2.589938 1.479709 17 C 5.852973 5.748933 4.986521 3.820410 2.450930 18 C 6.420891 5.885538 5.302509 4.367424 2.817165 19 C 5.890689 4.971526 4.500836 3.879887 2.434224 20 C 4.951399 3.925952 3.174592 2.671137 1.469893 21 C 5.503554 4.802885 2.594443 1.468326 1.579390 22 C 6.624509 6.178645 3.870540 2.617722 2.687628 23 C 8.502328 8.398315 6.064401 4.790032 4.902079 24 C 8.809856 8.384267 6.022914 4.833759 4.743128 25 C 10.212653 9.656757 7.298539 6.185285 5.976209 26 C 11.293313 10.883448 8.496006 7.339609 7.186092 27 C 12.586235 12.073780 9.693300 8.585274 8.359981 28 C 12.905088 12.177411 9.855347 8.844186 8.512283 29 C 11.979962 11.102356 8.851395 7.920423 7.526034 30 C 10.615855 9.799342 7.525379 6.552559 6.200249 31 C 14.301845 13.512855 11.211515 10.236638 9.868089 32 H 1.080568 3.136638 4.464506 4.893448 5.507706 33 H 3.150447 1.079879 2.880433 4.054245 4.431537 34 H 5.196714 5.481983 4.174592 2.767025 2.219340 35 H 7.480148 6.934037 6.343479 5.373133 3.810917 36 H 5.977517 4.907321 2.751619 2.176292 2.208803 37 H 9.266946 9.315595 7.002461 5.729388 5.881261 38 H 11.218001 11.004145 8.615266 7.404676 7.355096 39 H 13.433873 13.014875 10.617266 9.482558 9.292949 40 H 12.410909 11.376355 9.220188 8.392809 7.927235 41 H 9.944716 8.983729 6.794713 5.918297 5.503485 42 H 4.148203 2.668095 1.085247 2.174292 2.903861 43 H 3.892535 3.181171 1.092797 2.117466 3.555527 16 17 18 19 20 16 C 0.000000 17 C 1.344024 0.000000 18 C 2.412100 1.447343 0.000000 19 C 2.768029 2.375130 1.347594 0.000000 20 C 2.437350 2.725151 2.347195 1.332155 0.000000 21 C 2.639474 3.740427 4.077257 3.654862 2.647908 22 C 3.120073 4.176487 4.704059 4.626674 3.881516 23 C 4.785350 5.665392 6.409993 6.688935 6.158740 24 C 4.866385 5.629355 6.073806 6.231593 5.778306 25 C 6.113542 6.703040 6.961242 7.138234 6.833643 26 C 7.163617 7.726178 8.094420 8.394996 8.124919 27 C 8.369112 8.830549 9.065995 9.361599 9.181743 28 C 8.666210 9.042151 9.055383 9.244682 9.137356 29 C 7.828353 8.192172 8.063825 8.125445 8.016784 30 C 6.525834 6.990327 6.958611 6.996508 6.786967 31 C 10.026295 10.330777 10.260633 10.451954 10.413457 32 H 5.674747 6.335013 7.028756 6.648863 5.809050 33 H 5.513733 6.107320 5.994125 4.904570 3.914395 34 H 1.081342 2.107774 3.395435 3.849161 3.427111 35 H 3.306529 2.183887 1.088531 2.159764 3.324204 36 H 3.478524 4.394355 4.396239 3.718902 2.719667 37 H 5.620018 6.449620 7.281588 7.661964 7.171526 38 H 7.199640 7.823542 8.373695 8.754023 8.433305 39 H 9.217528 9.671749 9.978001 10.340228 10.169307 40 H 8.331487 8.616885 8.311687 8.279207 8.236948 41 H 5.997346 6.450554 6.275752 6.165142 5.939885 42 H 4.302675 5.234420 5.254575 4.245459 2.946092 43 H 4.681992 5.872745 6.284486 5.531646 4.203662 21 22 23 24 25 21 C 0.000000 22 C 1.477245 0.000000 23 C 3.890013 2.424695 0.000000 24 C 3.615335 2.219686 1.365181 0.000000 25 C 4.863873 3.588240 2.539237 1.474589 0.000000 26 C 6.102664 4.727378 3.024336 2.507713 1.399354 27 C 7.282778 5.975585 4.406709 3.776976 2.419863 28 C 7.446781 6.306988 5.212049 4.269403 2.794938 29 C 6.477468 5.512144 4.953677 3.762120 2.419951 30 C 5.119035 4.128069 3.772813 2.484270 1.398544 31 C 8.822435 7.723024 6.622267 5.703204 4.228750 32 H 6.335116 7.344230 9.050099 9.480222 10.913732 33 H 5.012832 6.460048 8.788054 8.610940 9.787735 34 H 2.955903 3.079759 4.328191 4.707448 6.044081 35 H 4.916914 5.357952 6.827995 6.407784 7.115177 36 H 1.084766 2.124818 4.474680 3.906119 4.937099 37 H 4.931784 3.482985 1.079520 2.208567 2.944544 38 H 6.307097 4.853007 2.724850 2.737147 2.160387 39 H 8.228491 6.869870 5.065354 4.650505 3.402113 40 H 6.930905 6.143703 5.894721 4.629180 3.402339 41 H 4.456183 3.724900 4.038412 2.673246 2.143218 42 H 2.760368 4.149087 6.476700 6.206940 7.350183 43 H 3.056108 4.070741 6.034063 6.082082 7.353477 26 27 28 29 30 26 C 0.000000 27 C 1.383320 0.000000 28 C 2.406356 1.398420 0.000000 29 C 2.783111 2.420654 1.397380 0.000000 30 C 2.408784 2.783130 2.406332 1.384301 0.000000 31 C 3.717110 2.452574 1.433812 2.452814 3.718019 32 H 11.927887 13.249864 13.646814 12.779574 11.404799 33 H 11.075270 12.195597 12.176839 11.025484 9.777817 34 H 6.951925 8.229385 8.696845 7.998467 6.677207 35 H 8.184599 9.043109 8.964456 8.004233 7.024997 36 H 6.267813 7.326397 7.301430 6.202138 4.913322 37 H 2.912317 4.247984 5.289769 5.314805 4.315856 38 H 1.083703 2.128672 3.382115 3.866739 3.397265 39 H 2.144598 1.083733 2.154889 3.402397 3.866858 40 H 3.866966 3.402522 2.153804 1.083861 2.145812 41 H 3.386648 3.865612 3.390658 2.144083 1.082533 42 H 8.630127 9.737802 9.745124 8.638474 7.373141 43 H 8.478561 9.683160 9.906805 8.970528 7.657947 31 32 33 34 35 31 C 0.000000 32 H 15.057917 0.000000 33 H 13.463725 4.165759 0.000000 34 H 10.087716 5.612498 6.082002 0.000000 35 H 10.084181 8.055776 6.987721 4.187577 0.000000 36 H 8.615428 6.905346 4.886790 3.964932 5.169205 37 H 6.629224 9.735312 9.760634 5.037018 7.644349 38 H 4.579360 11.773837 11.296361 6.828293 8.515669 39 H 2.673219 14.054681 13.177702 8.998213 9.930681 40 H 2.673673 13.259126 11.199032 8.620653 8.196184 41 H 4.594155 10.785784 8.887863 6.295081 6.391508 42 H 11.047329 5.198203 2.576381 4.787852 6.241411 43 H 11.261528 4.796275 3.546984 4.770380 7.309550 36 37 38 39 40 36 H 0.000000 37 H 5.545404 0.000000 38 H 6.631419 2.243846 0.000000 39 H 8.330078 4.694800 2.451264 0.000000 40 H 6.510839 6.336616 4.950574 4.297233 0.000000 41 H 4.094513 4.789196 4.289469 4.949345 2.475968 42 H 2.497080 7.478867 8.880564 10.714651 8.885002 43 H 3.191451 6.906088 8.542647 10.567470 9.384851 41 42 43 41 H 0.000000 42 H 6.534873 0.000000 43 H 7.002419 1.775237 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3198157 0.0637400 0.0616083 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.1211531041 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-980.chk" B after Tr= 0.000011 -0.000008 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2825. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3325 3219. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2825. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3258 3167. Error on total polarization charges = 0.00951 SCF Done: E(RCAM-B3LYP) = -1754.11767142 A.U. after 2 cycles NFock= 2 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 -0.000001098 0.000000120 -0.000000499 2 9 0.000000579 0.000001943 -0.000000468 3 9 0.000001557 -0.000000146 0.000000586 4 8 -0.000000523 -0.000000028 -0.000000165 5 1 -0.000000470 -0.000000023 -0.000000225 6 7 0.000000747 -0.000000314 0.000000449 7 7 0.000000074 -0.000000318 0.000000087 8 7 0.000000358 -0.000000551 0.000000371 9 7 -0.000000224 -0.000000233 0.000000013 10 7 -0.000000524 -0.000000364 -0.000000071 11 6 0.000000291 -0.000000085 0.000000139 12 6 0.000000841 -0.000000590 0.000000528 13 6 0.000000214 -0.000000801 0.000000385 14 6 0.000000062 -0.000000251 0.000000129 15 6 0.000000467 0.000000109 0.000000099 16 6 0.000000292 0.000000884 -0.000000172 17 6 0.000000842 0.000001553 -0.000000156 18 6 0.000001383 0.000001204 0.000000106 19 6 0.000001378 0.000000808 0.000000346 20 6 0.000001045 0.000000226 0.000000474 21 6 0.000000122 -0.000000288 0.000000104 22 6 -0.000000342 -0.000000131 -0.000000082 23 6 -0.000001235 0.000000139 -0.000000544 24 6 -0.000000702 -0.000000053 -0.000000283 25 6 -0.000000703 -0.000000135 -0.000000242 26 6 -0.000001154 0.000000001 -0.000000462 27 6 -0.000001101 -0.000000049 -0.000000424 28 6 -0.000000618 -0.000000239 -0.000000132 29 6 -0.000000171 -0.000000394 0.000000091 30 6 -0.000000209 -0.000000312 0.000000037 31 6 -0.000000556 -0.000000347 -0.000000180 32 1 0.000000096 0.000000139 -0.000000009 33 1 0.000001224 -0.000000819 0.000000798 34 1 -0.000000136 0.000000974 -0.000000386 35 1 0.000001631 0.000001585 0.000000030 36 1 0.000000395 -0.000000586 0.000000365 37 1 -0.000001652 0.000000264 -0.000000764 38 1 -0.000001560 0.000000147 -0.000000686 39 1 -0.000001473 0.000000037 -0.000000616 40 1 0.000000248 -0.000000537 0.000000288 41 1 0.000000161 -0.000000418 0.000000215 42 1 0.000000613 -0.000000970 0.000000590 43 1 -0.000000168 -0.000001151 0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001943 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 0.000000201 RMS 0.000000045 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 52 DE= -1.82D-12 DEPred=-2.33D-12 R= 7.81D-01 Trust test= 7.81D-01 RLast= 3.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00060 0.00216 0.00350 0.00387 0.01013 Eigenvalues --- 0.01244 0.01467 0.01532 0.01547 0.01816 Eigenvalues --- 0.01855 0.01910 0.01984 0.02063 0.02102 Eigenvalues --- 0.02121 0.02169 0.02175 0.02193 0.02210 Eigenvalues --- 0.02218 0.02234 0.02245 0.02250 0.02409 Eigenvalues --- 0.02436 0.02522 0.02581 0.02608 0.02636 Eigenvalues --- 0.02897 0.03702 0.04333 0.05299 0.05659 Eigenvalues --- 0.05723 0.05887 0.06598 0.06649 0.07520 Eigenvalues --- 0.08244 0.08547 0.09222 0.10291 0.12485 Eigenvalues --- 0.13048 0.15108 0.15726 0.15872 0.15985 Eigenvalues --- 0.16001 0.16004 0.16020 0.16033 0.16171 Eigenvalues --- 0.16610 0.17730 0.19870 0.20420 0.21094 Eigenvalues --- 0.22039 0.22393 0.22836 0.22950 0.23989 Eigenvalues --- 0.24079 0.24292 0.24340 0.24592 0.24998 Eigenvalues --- 0.25196 0.25868 0.26036 0.27150 0.27922 Eigenvalues --- 0.29167 0.30213 0.30694 0.31950 0.32569 Eigenvalues --- 0.33258 0.34015 0.34412 0.35004 0.35107 Eigenvalues --- 0.35315 0.35342 0.35422 0.35431 0.35475 Eigenvalues --- 0.35562 0.35638 0.35765 0.35857 0.35967 Eigenvalues --- 0.36044 0.36230 0.36949 0.40552 0.42322 Eigenvalues --- 0.42759 0.44169 0.44233 0.46080 0.46501 Eigenvalues --- 0.46881 0.47950 0.48394 0.49477 0.50152 Eigenvalues --- 0.50952 0.51353 0.52477 0.52842 0.53478 Eigenvalues --- 0.55632 0.56419 0.57134 0.58967 0.60805 Eigenvalues --- 0.65014 0.67511 1.35902 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-4.88773955D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22352 0.77648 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29557 0.00000 -0.00000 -0.00000 -0.00000 3.29557 R2 3.24120 0.00000 -0.00000 0.00000 0.00000 3.24120 R3 2.54029 0.00000 -0.00000 0.00000 0.00000 2.54029 R4 2.55829 0.00000 0.00000 0.00000 0.00000 2.55829 R5 1.85474 0.00000 0.00000 -0.00000 0.00000 1.85474 R6 2.60681 -0.00000 -0.00000 0.00000 -0.00000 2.60681 R7 2.55792 -0.00000 -0.00000 -0.00000 -0.00000 2.55792 R8 2.49624 -0.00000 -0.00000 0.00000 -0.00000 2.49624 R9 2.56060 0.00000 -0.00000 0.00000 0.00000 2.56060 R10 2.49279 0.00000 0.00000 0.00000 0.00000 2.49279 R11 2.53195 0.00000 0.00000 0.00000 0.00000 2.53195 R12 2.74691 0.00000 -0.00000 0.00000 -0.00000 2.74691 R13 2.45478 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-0.00000 0.00000 2.51741 R32 2.79159 0.00000 -0.00000 -0.00000 -0.00000 2.79159 R33 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R34 2.57982 0.00000 0.00000 -0.00000 0.00000 2.57982 R35 2.04000 -0.00000 -0.00000 0.00000 0.00000 2.04000 R36 2.78657 -0.00000 0.00000 -0.00000 0.00000 2.78657 R37 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R38 2.64287 -0.00000 0.00000 -0.00000 0.00000 2.64287 R39 2.61410 -0.00000 0.00000 -0.00000 0.00000 2.61410 R40 2.04790 0.00000 -0.00000 0.00000 -0.00000 2.04790 R41 2.64263 -0.00000 -0.00000 0.00000 0.00000 2.64263 R42 2.04796 -0.00000 -0.00000 0.00000 -0.00000 2.04796 R43 2.64066 -0.00000 -0.00000 0.00000 0.00000 2.64066 R44 2.70951 -0.00000 -0.00000 0.00000 0.00000 2.70951 R45 2.61595 -0.00000 -0.00000 -0.00000 -0.00000 2.61595 R46 2.04820 -0.00000 -0.00000 0.00000 0.00000 2.04820 R47 2.04569 0.00000 0.00000 -0.00000 -0.00000 2.04569 A1 1.55341 -0.00000 -0.00000 0.00000 -0.00000 1.55341 A2 1.86988 0.00000 0.00000 0.00000 0.00000 1.86988 A3 1.79670 0.00000 -0.00000 0.00000 0.00000 1.79671 A4 1.79596 -0.00000 -0.00000 -0.00000 -0.00000 1.79596 A5 1.90759 -0.00000 -0.00000 0.00000 -0.00000 1.90759 A6 2.09493 -0.00000 -0.00000 0.00000 -0.00000 2.09493 A7 2.28055 0.00000 0.00000 -0.00000 0.00000 2.28055 A8 1.95509 0.00000 -0.00000 0.00000 0.00000 1.95509 A9 1.99818 0.00000 0.00000 -0.00000 0.00000 1.99818 A10 2.15915 -0.00000 0.00000 0.00000 0.00000 2.15915 A11 2.12586 -0.00000 -0.00000 0.00000 -0.00000 2.12586 A12 1.92630 0.00000 0.00000 -0.00000 -0.00000 1.92630 A13 2.21175 0.00000 0.00000 -0.00000 0.00000 2.21175 A14 2.14513 -0.00000 -0.00000 0.00000 -0.00000 2.14513 A15 1.93156 -0.00000 -0.00000 0.00000 -0.00000 1.93156 A16 1.88905 0.00000 0.00000 0.00000 0.00000 1.88905 A17 1.90171 -0.00000 0.00000 -0.00000 -0.00000 1.90171 A18 1.96073 -0.00000 -0.00000 0.00000 0.00000 1.96073 A19 1.87438 0.00000 0.00000 -0.00000 0.00000 1.87438 A20 1.90566 -0.00000 0.00000 0.00000 0.00000 1.90566 A21 1.97085 0.00000 0.00000 -0.00000 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0.00000 0.00000 2.12049 A59 2.08852 -0.00000 -0.00000 -0.00000 -0.00000 2.08852 A60 2.07417 -0.00000 -0.00000 0.00000 0.00000 2.07417 A61 2.10884 -0.00000 -0.00000 0.00000 -0.00000 2.10884 A62 2.10133 0.00000 -0.00000 0.00000 -0.00000 2.10133 A63 2.07302 0.00000 0.00000 -0.00000 0.00000 2.07302 A64 2.09050 0.00000 -0.00000 0.00000 -0.00000 2.09050 A65 2.09906 -0.00000 -0.00000 0.00000 0.00000 2.09906 A66 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A67 2.09357 0.00000 0.00000 -0.00000 -0.00000 2.09357 A68 2.09401 0.00000 -0.00000 0.00000 0.00000 2.09401 A69 2.09561 -0.00000 -0.00000 -0.00000 -0.00000 2.09561 A70 2.09054 0.00000 -0.00000 -0.00000 -0.00000 2.09054 A71 2.09321 0.00000 0.00000 -0.00000 0.00000 2.09321 A72 2.09943 -0.00000 -0.00000 0.00000 -0.00000 2.09943 A73 2.10875 0.00000 -0.00000 0.00000 0.00000 2.10875 A74 2.07604 -0.00000 -0.00000 0.00000 0.00000 2.07604 A75 2.09840 -0.00000 0.00000 -0.00000 -0.00000 2.09840 A76 3.14140 0.00000 0.00000 -0.00000 0.00000 3.14140 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0.00000 -0.00000 3.04965 D55 -2.50707 -0.00000 -0.00000 0.00000 -0.00000 -2.50707 D56 0.49819 -0.00000 -0.00000 0.00000 -0.00000 0.49819 D57 1.20737 -0.00000 -0.00000 0.00000 -0.00000 1.20736 D58 -2.07056 -0.00000 -0.00000 0.00000 -0.00000 -2.07056 D59 -0.21056 0.00000 -0.00000 -0.00000 -0.00000 -0.21056 D60 -2.56404 0.00000 -0.00000 -0.00000 -0.00000 -2.56404 D61 2.31460 0.00000 -0.00000 -0.00000 -0.00000 2.31460 D62 -0.03889 0.00000 0.00000 -0.00000 -0.00000 -0.03889 D63 3.13411 -0.00000 -0.00000 0.00000 -0.00000 3.13411 D64 -0.20306 -0.00000 -0.00000 -0.00000 -0.00000 -0.20307 D65 -0.02193 -0.00000 -0.00000 0.00000 0.00000 -0.02193 D66 2.92408 0.00000 0.00000 -0.00000 -0.00000 2.92408 D67 -2.84461 0.00000 -0.00000 0.00000 -0.00000 -2.84461 D68 0.47833 -0.00000 -0.00000 0.00000 -0.00000 0.47833 D69 0.48858 -0.00000 -0.00000 0.00000 -0.00000 0.48858 D70 -2.47167 -0.00000 -0.00000 0.00000 -0.00000 -2.47167 D71 -0.26095 0.00000 0.00000 -0.00000 0.00000 -0.26095 D72 2.68648 0.00000 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-0.00000 0.00000 0.00101 D91 0.00039 -0.00000 0.00000 -0.00000 0.00000 0.00039 D92 -3.14059 0.00000 0.00000 -0.00000 0.00000 -3.14059 D93 3.14150 0.00000 -0.00000 0.00000 -0.00000 3.14150 D94 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 D95 -0.00008 -0.00000 -0.00000 0.00000 -0.00000 -0.00008 D96 -3.14158 0.00000 -0.00000 0.00000 -0.00000 -3.14158 D97 -0.00041 0.00000 -0.00000 0.00000 -0.00000 -0.00041 D98 3.14154 0.00000 0.00000 -0.00000 0.00000 3.14154 D99 3.14059 -0.00000 -0.00000 0.00000 -0.00000 3.14059 D100 -0.00064 -0.00000 -0.00000 0.00000 -0.00000 -0.00064 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D103 3.14134 -0.00000 -0.00000 0.00000 -0.00000 3.14134 D104 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D105 0.00020 -0.00000 0.00000 -0.00000 0.00000 0.00020 D106 3.14155 -0.00000 0.00000 -0.00000 0.00000 3.14155 D107 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D108 -0.00037 -0.00000 -0.00000 -0.00000 -0.00000 -0.00037 D109 -0.00022 0.00000 0.00000 -0.00000 0.00000 -0.00022 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.14156 0.00000 0.00000 -0.00000 0.00000 -3.14156 D112 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-9.186041D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.719785 5.281693 7.311789 2 9 0 -1.128778 7.884193 3.769981 3 9 0 3.828359 9.716991 3.940572 4 8 0 3.138024 5.679890 4.877271 5 1 0 3.379419 5.430001 3.959340 6 7 0 5.331457 7.395631 0.972570 7 7 0 4.505897 5.995411 2.525101 8 7 0 5.001342 7.111089 3.113188 9 7 0 2.013791 7.548692 8.470635 10 7 0 -0.436382 9.368659 15.443545 11 6 0 4.724146 6.216562 1.243086 12 6 0 5.483693 7.931679 2.170232 13 6 0 4.931726 7.264490 4.556993 14 6 0 3.526730 6.991180 5.057114 15 6 0 2.378593 8.046071 4.916261 16 6 0 1.041244 7.522788 4.559595 17 6 0 0.086288 8.351880 4.104547 18 6 0 0.279125 9.783067 4.201068 19 6 0 1.554907 10.216805 4.184888 20 6 0 2.587708 9.397973 4.378469 21 6 0 3.032923 7.619427 6.288959 22 6 0 2.283428 6.931334 7.359957 23 6 0 1.079224 5.486000 8.889680 24 6 0 1.328102 6.745118 9.354871 25 6 0 0.941331 7.293274 10.668014 26 6 0 0.251711 6.520039 11.608612 27 6 0 -0.104788 7.048497 12.836299 28 6 0 0.226579 8.371415 13.145598 29 6 0 0.915428 9.153926 12.215097 30 6 0 1.266850 8.614881 10.989446 31 6 0 -0.140343 8.923373 14.417025 32 1 0 4.435279 5.502921 0.484865 33 1 0 5.925243 8.890698 2.397069 34 1 0 0.835677 6.468181 4.681444 35 1 0 -0.580276 10.402396 4.451588 36 1 0 3.638405 8.424921 6.690566 37 1 0 0.566390 4.672210 9.379690 38 1 0 -0.012405 5.492794 11.386299 39 1 0 -0.638815 6.441500 13.557995 40 1 0 1.172054 10.179241 12.455154 41 1 0 1.800310 9.214618 10.263075 42 1 0 5.272315 8.263578 4.809152 43 1 0 5.593306 6.530908 5.024298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.237531 0.000000 3 F 5.956766 5.287859 0.000000 4 O 2.845494 4.928554 4.201446 0.000000 5 H 3.743701 5.136415 4.310473 0.981486 0.000000 6 N 7.595960 7.056829 4.056729 4.796000 4.073690 7 N 5.584281 6.071802 4.038907 2.739222 1.909367 8 N 5.634142 6.213488 2.975092 2.938074 2.484484 9 N 2.562937 5.664313 5.340005 4.203401 5.167744 10 N 9.352957 11.787924 12.273050 11.748597 12.726364 11 C 6.835885 6.589607 4.509087 4.001388 3.131294 12 C 6.901089 6.803398 3.010244 4.230931 3.726562 13 C 4.673002 6.142729 2.759013 2.414726 2.476327 14 C 3.357224 4.912020 2.961029 1.379463 1.914181 15 C 3.716769 3.693482 2.417802 2.485371 2.959928 16 C 3.613516 2.337327 3.600795 2.809569 3.194859 17 C 4.730831 1.344266 3.986667 4.129131 4.404903 18 C 5.658132 2.402863 3.559394 5.046445 5.349714 19 C 5.844658 3.579859 2.340532 4.854817 5.127691 20 C 5.128490 4.058824 1.353788 3.791542 4.067834 21 C 2.869758 4.871869 3.247679 2.401190 3.215707 22 C 1.743940 5.043710 4.673210 2.908638 3.875486 23 C 1.715167 6.069425 7.067722 4.513942 5.440798 24 C 2.543464 6.206831 6.663179 4.945647 5.920236 25 C 3.989573 7.226161 7.711538 6.400092 7.377152 26 C 4.706530 8.075321 9.044985 7.372082 8.335593 27 C 6.080368 9.162154 10.085855 8.702587 9.672623 28 C 6.768262 9.485598 9.975766 9.169844 10.147889 29 C 6.299493 8.781286 8.790335 8.417395 9.385968 30 C 4.984019 7.641571 7.580409 7.033785 8.001800 31 C 8.197944 10.743205 11.231051 10.595979 11.573917 32 H 7.350492 6.886303 5.483488 4.583385 3.632097 33 H 7.407109 7.256524 2.731681 4.922325 4.571469 34 H 3.017966 2.587458 4.478817 2.441424 2.840753 35 H 6.300209 2.665856 4.490766 6.025697 6.375438 36 H 3.734555 5.616782 3.044338 3.327703 4.061553 37 H 2.444996 6.682759 8.103966 5.282092 6.153664 38 H 4.432458 8.060607 9.382653 7.233785 8.165056 39 H 6.776669 9.905890 11.098618 9.497343 10.454833 40 H 7.123215 9.273257 8.931279 9.029590 9.980311 41 H 4.917770 7.246368 6.658784 6.579564 7.520238 42 H 5.270227 6.495983 2.225276 3.351907 3.512035 43 H 4.668759 6.970732 3.800082 2.602741 2.692105 6 7 8 9 10 6 N 0.000000 7 N 2.247781 0.000000 8 N 2.184533 1.355009 0.000000 9 N 8.200690 6.631188 6.149731 0.000000 10 N 15.702546 14.236963 13.663937 7.611643 0.000000 11 C 1.353592 1.319130 2.091482 7.833139 15.434371 12 C 1.320954 2.197988 1.339849 7.202914 14.604555 13 C 3.609026 2.433203 1.453600 4.889960 12.319137 14 C 4.483762 2.891611 2.442889 3.775173 11.368228 15 C 4.969425 3.801089 3.317239 3.607498 10.977114 16 C 5.593644 4.298356 4.236032 4.030230 11.137818 17 C 6.183486 5.251717 5.165279 4.839741 11.396486 18 C 6.453612 5.917838 5.533740 5.121591 11.272842 19 C 5.704415 5.411414 4.761505 5.069224 11.464813 20 C 4.810165 4.323407 3.557584 4.527145 11.470915 21 C 5.796321 4.355882 3.770756 2.409013 9.944966 22 C 7.092586 5.402884 5.045237 1.299015 8.870305 23 C 9.187427 7.246340 7.168806 2.302978 7.766933 24 C 9.311982 7.570086 7.251568 1.377597 6.860636 25 C 10.643558 8.983185 8.578595 2.458431 5.386187 26 C 11.819301 10.044078 9.750927 3.742987 4.826471 27 C 13.054552 11.344082 10.982503 4.878277 3.505829 28 C 13.236108 11.694140 11.181951 5.072108 2.591250 29 C 12.206037 10.805726 10.183940 4.219500 3.506619 30 C 10.878667 9.433885 8.845522 2.835329 4.827855 31 C 14.595478 13.098793 12.549822 6.472218 1.157438 32 H 2.150196 2.100023 3.132844 8.591932 16.199973 33 H 2.148721 3.227014 2.129184 7.347696 14.522715 34 H 5.901521 4.282971 4.497279 4.112594 11.218455 35 H 7.489512 7.000145 6.616530 5.570058 11.041396 36 H 6.051557 4.899608 4.047392 2.564332 9.700989 37 H 10.040048 8.015982 8.055183 3.345968 7.735149 38 H 11.858475 9.959343 9.808206 4.102838 5.627018 39 H 13.962359 12.181618 11.889227 5.843238 3.487770 40 H 12.525928 11.279402 10.552219 4.848165 3.489211 41 H 10.104019 8.806800 8.111247 2.456364 5.644802 42 H 3.933979 3.308907 2.068321 4.953332 12.120262 43 H 4.151243 2.777626 2.083117 5.072085 12.368131 11 12 13 14 15 11 C 0.000000 12 C 2.092400 0.000000 13 C 3.481842 2.538983 0.000000 14 C 4.071935 3.612247 1.516190 0.000000 15 C 4.726621 4.146735 2.694147 1.565521 0.000000 16 C 5.125352 5.060791 3.899048 2.589938 1.479709 17 C 5.852971 5.748924 4.986521 3.820410 2.450930 18 C 6.420890 5.885530 5.302509 4.367424 2.817165 19 C 5.890690 4.971519 4.500836 3.879887 2.434225 20 C 4.951401 3.925947 3.174592 2.671137 1.469893 21 C 5.503554 4.802883 2.594444 1.468326 1.579390 22 C 6.624509 6.178643 3.870541 2.617722 2.687628 23 C 8.502328 8.398313 6.064402 4.790032 4.902079 24 C 8.809855 8.384265 6.022914 4.833759 4.743129 25 C 10.212653 9.656755 7.298538 6.185285 5.976211 26 C 11.293313 10.883445 8.496004 7.339608 7.186095 27 C 12.586235 12.073777 9.693298 8.585274 8.359984 28 C 12.905088 12.177408 9.855345 8.844185 8.512285 29 C 11.979962 11.102353 8.851394 7.920422 7.526035 30 C 10.615854 9.799339 7.525378 6.552558 6.200249 31 C 14.301845 13.512852 11.211513 10.236637 9.868091 32 H 1.080568 3.136639 4.464506 4.893448 5.507708 33 H 3.150447 1.079879 2.880434 4.054241 4.431529 34 H 5.196712 5.481977 4.174592 2.767025 2.219339 35 H 7.480147 6.934029 6.343479 5.373133 3.810917 36 H 5.977518 4.907320 2.751619 2.176292 2.208803 37 H 9.266946 9.315594 7.002463 5.729389 5.881260 38 H 11.218001 11.004142 8.615263 7.404676 7.355100 39 H 13.433873 13.014872 10.617263 9.482558 9.292953 40 H 12.410909 11.376352 9.220187 8.392808 7.927235 41 H 9.944715 8.983727 6.794714 5.918296 5.503483 42 H 4.148203 2.668096 1.085247 2.174292 2.903861 43 H 3.892534 3.181174 1.092797 2.117466 3.555527 16 17 18 19 20 16 C 0.000000 17 C 1.344024 0.000000 18 C 2.412100 1.447343 0.000000 19 C 2.768029 2.375131 1.347594 0.000000 20 C 2.437350 2.725150 2.347194 1.332155 0.000000 21 C 2.639475 3.740428 4.077258 3.654862 2.647907 22 C 3.120075 4.176489 4.704061 4.626675 3.881515 23 C 4.785350 5.665393 6.409993 6.688935 6.158739 24 C 4.866388 5.629359 6.073810 6.231595 5.778306 25 C 6.113546 6.703047 6.961248 7.138238 6.833644 26 C 7.163624 7.726189 8.094431 8.395003 8.124921 27 C 8.369120 8.830561 9.066006 9.361606 9.181745 28 C 8.666216 9.042160 9.055393 9.244687 9.137357 29 C 7.828356 8.192178 8.063830 8.125448 8.016783 30 C 6.525837 6.990331 6.958615 6.996509 6.786966 31 C 10.026301 10.330787 10.260643 10.451960 10.413458 32 H 5.674748 6.335013 7.028758 6.648866 5.809054 33 H 5.513723 6.107307 5.994112 4.904558 3.914386 34 H 1.081342 2.107774 3.395435 3.849162 3.427111 35 H 3.306529 2.183887 1.088531 2.159764 3.324204 36 H 3.478524 4.394356 4.396240 3.718902 2.719666 37 H 5.620017 6.449620 7.281587 7.661962 7.171525 38 H 7.199649 7.823556 8.373707 8.754032 8.433308 39 H 9.217537 9.671763 9.978014 10.340236 10.169311 40 H 8.331489 8.616889 8.311691 8.279208 8.236947 41 H 5.997346 6.450554 6.275752 6.165140 5.939882 42 H 4.302675 5.234419 5.254575 4.245460 2.946092 43 H 4.681992 5.872744 6.284486 5.531647 4.203662 21 22 23 24 25 21 C 0.000000 22 C 1.477245 0.000000 23 C 3.890013 2.424695 0.000000 24 C 3.615335 2.219686 1.365181 0.000000 25 C 4.863873 3.588240 2.539237 1.474589 0.000000 26 C 6.102664 4.727378 3.024336 2.507713 1.399354 27 C 7.282778 5.975585 4.406709 3.776976 2.419863 28 C 7.446781 6.306988 5.212049 4.269403 2.794938 29 C 6.477468 5.512144 4.953677 3.762120 2.419951 30 C 5.119035 4.128069 3.772813 2.484270 1.398544 31 C 8.822435 7.723024 6.622267 5.703204 4.228750 32 H 6.335117 7.344230 9.050099 9.480222 10.913733 33 H 5.012829 6.460045 8.788052 8.610937 9.787731 34 H 2.955903 3.079761 4.328192 4.707452 6.044086 35 H 4.916915 5.357955 6.827997 6.407790 7.115187 36 H 1.084766 2.124818 4.474680 3.906119 4.937098 37 H 4.931784 3.482985 1.079520 2.208567 2.944544 38 H 6.307097 4.853007 2.724850 2.737147 2.160387 39 H 8.228491 6.869870 5.065354 4.650505 3.402113 40 H 6.930905 6.143703 5.894721 4.629180 3.402339 41 H 4.456183 3.724900 4.038412 2.673246 2.143218 42 H 2.760369 4.149088 6.476701 6.206940 7.350182 43 H 3.056109 4.070742 6.034065 6.082081 7.353476 26 27 28 29 30 26 C 0.000000 27 C 1.383320 0.000000 28 C 2.406356 1.398420 0.000000 29 C 2.783111 2.420654 1.397380 0.000000 30 C 2.408784 2.783130 2.406332 1.384301 0.000000 31 C 3.717110 2.452574 1.433812 2.452814 3.718019 32 H 11.927888 13.249865 13.646815 12.779575 11.404799 33 H 11.075266 12.195593 12.176834 11.025480 9.777813 34 H 6.951932 8.229393 8.696850 7.998470 6.677209 35 H 8.184613 9.043124 8.964469 8.004241 7.025003 36 H 6.267811 7.326396 7.301429 6.202137 4.913322 37 H 2.912317 4.247984 5.289769 5.314805 4.315856 38 H 1.083703 2.128672 3.382115 3.866739 3.397265 39 H 2.144598 1.083733 2.154889 3.402397 3.866858 40 H 3.866966 3.402522 2.153804 1.083861 2.145812 41 H 3.386648 3.865612 3.390658 2.144083 1.082533 42 H 8.630125 9.737799 9.745122 8.638472 7.373140 43 H 8.478558 9.683156 9.906802 8.970527 7.657947 31 32 33 34 35 31 C 0.000000 32 H 15.057918 0.000000 33 H 13.463720 4.165759 0.000000 34 H 10.087722 5.612498 6.081993 0.000000 35 H 10.084195 8.055777 6.987708 4.187577 0.000000 36 H 8.615427 6.905346 4.886787 3.964933 5.169207 37 H 6.629224 9.735311 9.760632 5.037017 7.644348 38 H 4.579360 11.773838 11.296357 6.828302 8.515684 39 H 2.673219 14.054682 13.177697 8.998222 9.930698 40 H 2.673673 13.259126 11.199028 8.620655 8.196190 41 H 4.594155 10.785784 8.887859 6.295081 6.391509 42 H 11.047327 5.198203 2.576381 4.787851 6.241412 43 H 11.261525 4.796273 3.546988 4.770379 7.309551 36 37 38 39 40 36 H 0.000000 37 H 5.545404 0.000000 38 H 6.631417 2.243846 0.000000 39 H 8.330076 4.694800 2.451264 0.000000 40 H 6.510838 6.336616 4.950574 4.297233 0.000000 41 H 4.094513 4.789196 4.289469 4.949345 2.475968 42 H 2.497080 7.478868 8.880562 10.714648 8.885002 43 H 3.191452 6.906090 8.542642 10.567465 9.384851 41 42 43 41 H 0.000000 42 H 6.534873 0.000000 43 H 7.002421 1.775237 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3198156 0.0637400 0.0616083 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.1210942422 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-980.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= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1474. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3428 1146. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1474. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1943 62. Error on total polarization charges = 0.00951 SCF Done: E(RCAM-B3LYP) = -1754.11767142 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 -0.000001035 0.000000113 -0.000000477 2 9 0.000000580 0.000001963 -0.000000453 3 9 0.000001309 -0.000000212 0.000000623 4 8 -0.000000510 -0.000000060 -0.000000181 5 1 -0.000000491 -0.000000006 -0.000000194 6 7 0.000000854 -0.000000340 0.000000427 7 7 -0.000000066 -0.000000197 0.000000094 8 7 0.000000350 -0.000000575 0.000000327 9 7 -0.000000302 -0.000000195 -0.000000042 10 7 -0.000000520 -0.000000405 -0.000000165 11 6 0.000000251 -0.000000096 0.000000153 12 6 0.000000905 -0.000000634 0.000000597 13 6 0.000000234 -0.000000782 0.000000379 14 6 0.000000020 -0.000000283 0.000000097 15 6 0.000000525 0.000000294 0.000000093 16 6 0.000000346 0.000000893 -0.000000173 17 6 0.000000731 0.000001375 -0.000000161 18 6 0.000001330 0.000001287 0.000000090 19 6 0.000001636 0.000000734 0.000000372 20 6 0.000001196 0.000000260 0.000000371 21 6 0.000000098 -0.000000264 0.000000134 22 6 -0.000000341 -0.000000140 -0.000000092 23 6 -0.000001189 0.000000123 -0.000000521 24 6 -0.000000730 -0.000000062 -0.000000272 25 6 -0.000000700 -0.000000128 -0.000000228 26 6 -0.000001179 0.000000019 -0.000000501 27 6 -0.000001166 -0.000000109 -0.000000472 28 6 -0.000000604 -0.000000281 -0.000000209 29 6 -0.000000086 -0.000000364 0.000000046 30 6 -0.000000161 -0.000000352 0.000000043 31 6 -0.000000609 -0.000000236 0.000000058 32 1 0.000000072 0.000000146 -0.000000025 33 1 0.000001259 -0.000000840 0.000000796 34 1 -0.000000149 0.000000953 -0.000000395 35 1 0.000001572 0.000001623 0.000000085 36 1 0.000000391 -0.000000596 0.000000371 37 1 -0.000001629 0.000000255 -0.000000754 38 1 -0.000001600 0.000000162 -0.000000700 39 1 -0.000001527 0.000000054 -0.000000621 40 1 0.000000281 -0.000000537 0.000000317 41 1 0.000000202 -0.000000432 0.000000241 42 1 0.000000610 -0.000000978 0.000000588 43 1 -0.000000162 -0.000001150 0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001963 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 0.000000119 RMS 0.000000030 Search for a local minimum. Step number 53 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 53 DE= 1.82D-12 DEPred=-9.19D-12 R=-1.98D-01 Trust test=-1.98D-01 RLast= 2.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00082 0.00186 0.00236 0.00388 0.01022 Eigenvalues --- 0.01240 0.01467 0.01532 0.01568 0.01816 Eigenvalues --- 0.01857 0.01908 0.01978 0.02062 0.02102 Eigenvalues --- 0.02121 0.02168 0.02178 0.02190 0.02210 Eigenvalues --- 0.02218 0.02234 0.02244 0.02261 0.02412 Eigenvalues --- 0.02443 0.02526 0.02576 0.02611 0.02656 Eigenvalues --- 0.02870 0.03697 0.04131 0.05300 0.05662 Eigenvalues --- 0.05716 0.05881 0.06599 0.06651 0.07523 Eigenvalues --- 0.08337 0.08533 0.09208 0.10265 0.12425 Eigenvalues --- 0.13039 0.14973 0.15751 0.15875 0.15983 Eigenvalues --- 0.16001 0.16004 0.16013 0.16029 0.16157 Eigenvalues --- 0.16636 0.17728 0.19882 0.20384 0.21098 Eigenvalues --- 0.22039 0.22461 0.22886 0.22939 0.23989 Eigenvalues --- 0.24079 0.24273 0.24337 0.24631 0.24996 Eigenvalues --- 0.25199 0.25833 0.26070 0.27181 0.27807 Eigenvalues --- 0.29132 0.30122 0.30683 0.31967 0.32571 Eigenvalues --- 0.33250 0.34010 0.34399 0.34999 0.35105 Eigenvalues --- 0.35301 0.35341 0.35421 0.35428 0.35475 Eigenvalues --- 0.35562 0.35633 0.35736 0.35857 0.35912 Eigenvalues --- 0.36013 0.36193 0.36945 0.40561 0.42333 Eigenvalues --- 0.42757 0.44312 0.44372 0.46073 0.46461 Eigenvalues --- 0.46867 0.47847 0.48360 0.49499 0.50156 Eigenvalues --- 0.50948 0.51301 0.52504 0.52899 0.53405 Eigenvalues --- 0.55323 0.56450 0.57080 0.58998 0.60864 Eigenvalues --- 0.65007 0.67497 1.33565 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.96304554D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65342 0.34658 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000766 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29557 -0.00000 0.00000 0.00000 0.00000 3.29557 R2 3.24120 -0.00000 -0.00000 -0.00000 -0.00000 3.24120 R3 2.54029 0.00000 -0.00000 0.00000 0.00000 2.54029 R4 2.55829 -0.00000 -0.00000 0.00000 -0.00000 2.55829 R5 1.85474 -0.00000 -0.00000 0.00000 0.00000 1.85474 R6 2.60681 -0.00000 0.00000 -0.00000 -0.00000 2.60681 R7 2.55792 -0.00000 0.00000 0.00000 0.00000 2.55792 R8 2.49624 0.00000 0.00000 0.00000 0.00000 2.49624 R9 2.56060 -0.00000 -0.00000 -0.00000 -0.00000 2.56060 R10 2.49279 0.00000 -0.00000 -0.00000 -0.00000 2.49279 R11 2.53195 -0.00000 -0.00000 -0.00000 -0.00000 2.53195 R12 2.74691 0.00000 0.00000 0.00000 0.00000 2.74691 R13 2.45478 0.00000 -0.00000 -0.00000 -0.00000 2.45478 R14 2.60328 -0.00000 0.00000 -0.00000 0.00000 2.60328 R15 2.18724 -0.00000 -0.00000 -0.00000 -0.00000 2.18724 R16 2.04198 0.00000 0.00000 -0.00000 0.00000 2.04198 R17 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R18 2.86518 0.00000 -0.00000 0.00000 0.00000 2.86518 R19 2.05082 -0.00000 0.00000 0.00000 0.00000 2.05082 R20 2.06509 0.00000 0.00000 0.00000 0.00000 2.06509 R21 2.95841 0.00000 -0.00000 0.00000 -0.00000 2.95841 R22 2.77473 0.00000 0.00000 -0.00000 -0.00000 2.77473 R23 2.79624 0.00000 0.00000 0.00000 0.00000 2.79624 R24 2.77770 -0.00000 0.00000 -0.00000 -0.00000 2.77770 R25 2.98462 -0.00000 -0.00000 -0.00000 -0.00000 2.98461 R26 2.53984 0.00000 -0.00000 0.00000 -0.00000 2.53984 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73508 0.00000 0.00000 -0.00000 0.00000 2.73508 R29 2.54658 0.00000 -0.00000 0.00000 -0.00000 2.54658 R30 2.05703 0.00000 0.00000 -0.00000 -0.00000 2.05703 R31 2.51741 -0.00000 -0.00000 0.00000 -0.00000 2.51741 R32 2.79159 -0.00000 0.00000 0.00000 0.00000 2.79159 R33 2.04991 0.00000 -0.00000 0.00000 0.00000 2.04991 R34 2.57982 -0.00000 -0.00000 -0.00000 -0.00000 2.57982 R35 2.04000 -0.00000 -0.00000 0.00000 0.00000 2.04000 R36 2.78657 -0.00000 -0.00000 -0.00000 -0.00000 2.78657 R37 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R38 2.64287 -0.00000 -0.00000 -0.00000 -0.00000 2.64287 R39 2.61410 -0.00000 -0.00000 0.00000 0.00000 2.61410 R40 2.04790 -0.00000 0.00000 -0.00000 -0.00000 2.04790 R41 2.64263 0.00000 -0.00000 0.00000 0.00000 2.64263 R42 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R43 2.64066 0.00000 -0.00000 0.00000 0.00000 2.64066 R44 2.70951 0.00000 -0.00000 0.00000 0.00000 2.70951 R45 2.61595 0.00000 0.00000 0.00000 0.00000 2.61595 R46 2.04820 0.00000 -0.00000 0.00000 0.00000 2.04820 R47 2.04569 -0.00000 0.00000 -0.00000 0.00000 2.04569 A1 1.55341 -0.00000 0.00000 -0.00000 -0.00000 1.55341 A2 1.86988 -0.00000 -0.00000 -0.00000 -0.00000 1.86988 A3 1.79671 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2.12049 A59 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A60 2.07417 0.00000 -0.00000 0.00000 0.00000 2.07417 A61 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A62 2.10133 -0.00000 0.00000 0.00000 0.00000 2.10133 A63 2.07302 -0.00000 -0.00000 -0.00000 -0.00000 2.07302 A64 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A65 2.09906 0.00000 -0.00000 0.00000 0.00000 2.09906 A66 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A67 2.09357 -0.00000 0.00000 0.00000 0.00000 2.09357 A68 2.09401 0.00000 -0.00000 -0.00000 -0.00000 2.09401 A69 2.09561 0.00000 0.00000 0.00000 0.00000 2.09561 A70 2.09054 -0.00000 0.00000 -0.00000 -0.00000 2.09054 A71 2.09321 -0.00000 -0.00000 -0.00000 -0.00000 2.09321 A72 2.09943 0.00000 0.00000 0.00000 0.00000 2.09943 A73 2.10875 0.00000 -0.00000 0.00000 0.00000 2.10875 A74 2.07604 0.00000 -0.00000 0.00000 0.00000 2.07604 A75 2.09840 -0.00000 0.00000 -0.00000 -0.00000 2.09840 A76 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 A77 3.14190 -0.00000 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0.00000 0.00000 -2.50707 D56 0.49819 -0.00000 0.00000 -0.00000 0.00000 0.49819 D57 1.20736 0.00000 0.00000 0.00000 0.00000 1.20737 D58 -2.07056 0.00000 0.00000 0.00000 0.00000 -2.07056 D59 -0.21056 -0.00000 0.00000 0.00000 0.00000 -0.21056 D60 -2.56404 0.00000 0.00000 0.00000 0.00000 -2.56404 D61 2.31460 -0.00000 0.00000 -0.00000 0.00000 2.31460 D62 -0.03889 -0.00000 0.00000 0.00000 0.00000 -0.03889 D63 3.13411 0.00000 0.00000 0.00000 0.00000 3.13411 D64 -0.20307 0.00000 0.00000 0.00000 0.00000 -0.20306 D65 -0.02193 -0.00000 -0.00000 -0.00000 -0.00000 -0.02193 D66 2.92408 -0.00000 0.00000 -0.00000 -0.00000 2.92408 D67 -2.84461 -0.00000 0.00000 -0.00000 -0.00000 -2.84461 D68 0.47833 -0.00000 0.00000 -0.00000 -0.00000 0.47833 D69 0.48858 -0.00000 0.00000 -0.00000 -0.00000 0.48858 D70 -2.47167 -0.00000 0.00000 -0.00000 -0.00000 -2.47167 D71 -0.26095 -0.00000 -0.00000 0.00000 0.00000 -0.26095 D72 2.68648 -0.00000 -0.00000 0.00000 0.00000 2.68648 D73 2.75805 -0.00000 -0.00000 -0.00000 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0.00039 D92 -3.14059 -0.00000 -0.00000 0.00000 -0.00000 -3.14059 D93 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D94 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D95 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D96 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D97 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D98 3.14154 -0.00000 -0.00000 -0.00000 -0.00000 3.14154 D99 3.14059 0.00000 0.00000 -0.00000 0.00000 3.14059 D100 -0.00064 0.00000 0.00000 -0.00000 0.00000 -0.00064 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D103 3.14134 0.00000 0.00000 -0.00000 0.00000 3.14134 D104 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D105 0.00020 0.00000 -0.00000 0.00000 0.00000 0.00020 D106 3.14155 0.00000 -0.00000 -0.00000 -0.00000 3.14155 D107 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D108 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D109 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D110 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D111 -3.14156 -0.00000 -0.00000 0.00000 0.00000 -3.14156 D112 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 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=-3.128229D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.719798 5.281689 7.311793 2 9 0 -1.128779 7.884197 3.769998 3 9 0 3.828360 9.716988 3.940569 4 8 0 3.138025 5.679889 4.877270 5 1 0 3.379416 5.430002 3.959337 6 7 0 5.331454 7.395633 0.972565 7 7 0 4.505888 5.995414 2.525095 8 7 0 5.001339 7.111089 3.113183 9 7 0 2.013795 7.548690 8.470635 10 7 0 -0.436400 9.368665 15.443536 11 6 0 4.724137 6.216566 1.243080 12 6 0 5.483695 7.931677 2.170229 13 6 0 4.931727 7.264488 4.556989 14 6 0 3.526733 6.991178 5.057113 15 6 0 2.378596 8.046071 4.916264 16 6 0 1.041245 7.522789 4.559603 17 6 0 0.086289 8.351882 4.104559 18 6 0 0.279128 9.783069 4.201080 19 6 0 1.554910 10.216806 4.184896 20 6 0 2.587711 9.397972 4.378472 21 6 0 3.032930 7.619424 6.288960 22 6 0 2.283435 6.931331 7.359959 23 6 0 1.079234 5.485997 8.889683 24 6 0 1.328108 6.745116 9.354872 25 6 0 0.941332 7.293273 10.668014 26 6 0 0.251712 6.520038 11.608611 27 6 0 -0.104791 7.048498 12.836296 28 6 0 0.226571 8.371417 13.145593 29 6 0 0.915421 9.153929 12.215093 30 6 0 1.266847 8.614882 10.989443 31 6 0 -0.140357 8.923378 14.417018 32 1 0 4.435265 5.502928 0.484859 33 1 0 5.925250 8.890694 2.397067 34 1 0 0.835677 6.468182 4.681452 35 1 0 -0.580272 10.402399 4.451604 36 1 0 3.638414 8.424917 6.690566 37 1 0 0.566401 4.672206 9.379693 38 1 0 -0.012401 5.492793 11.386299 39 1 0 -0.638819 6.441502 13.557992 40 1 0 1.172043 10.179245 12.455148 41 1 0 1.800308 9.214619 10.263072 42 1 0 5.272318 8.263574 4.809149 43 1 0 5.593308 6.530904 5.024292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.237534 0.000000 3 F 5.956767 5.287859 0.000000 4 O 2.845494 4.928554 4.201446 0.000000 5 H 3.743701 5.136414 4.310471 0.981486 0.000000 6 N 7.595962 7.056836 4.056727 4.796001 4.073691 7 N 5.584280 6.071800 4.038901 2.739221 1.909366 8 N 5.634141 6.213490 2.975090 2.938074 2.484485 9 N 2.562937 5.664303 5.340006 4.203402 5.167744 10 N 9.352957 11.787898 12.273050 11.748598 12.726364 11 C 6.835885 6.589608 4.509082 4.001389 3.131295 12 C 6.901090 6.803405 3.010245 4.230933 3.726564 13 C 4.673000 6.142730 2.759013 2.414726 2.476328 14 C 3.357223 4.912021 2.961029 1.379462 1.914180 15 C 3.716770 3.693482 2.417802 2.485371 2.959927 16 C 3.613518 2.337327 3.600795 2.809569 3.194859 17 C 4.730834 1.344266 3.986667 4.129131 4.404902 18 C 5.658135 2.402863 3.559394 5.046446 5.349712 19 C 5.844661 3.579859 2.340532 4.854817 5.127689 20 C 5.128492 4.058824 1.353788 3.791542 4.067832 21 C 2.869758 4.871868 3.247680 2.401190 3.215707 22 C 1.743940 5.043707 4.673212 2.908638 3.875486 23 C 1.715167 6.069420 7.067723 4.513941 5.440798 24 C 2.543465 6.206821 6.663180 4.945648 5.920236 25 C 3.989573 7.226145 7.711539 6.400092 7.377152 26 C 4.706530 8.075304 9.044986 7.372083 8.335593 27 C 6.080367 9.162134 10.085855 8.702588 9.672623 28 C 6.768262 9.485576 9.975766 9.169845 10.147889 29 C 6.299493 8.781264 8.790335 8.417396 9.385969 30 C 4.984019 7.641552 7.580409 7.033786 8.001800 31 C 8.197944 10.743180 11.231051 10.595980 11.573918 32 H 7.350493 6.886303 5.483482 4.583386 3.632097 33 H 7.407110 7.256535 2.731686 4.922327 4.571471 34 H 3.017968 2.587458 4.478817 2.441425 2.840753 35 H 6.300213 2.665856 4.490766 6.025697 6.375436 36 H 3.734554 5.616781 3.044341 3.327704 4.061553 37 H 2.444996 6.682755 8.103967 5.282091 6.153663 38 H 4.432457 8.060593 9.382653 7.233785 8.165056 39 H 6.776669 9.905870 11.098618 9.497344 10.454833 40 H 7.123215 9.273234 8.931279 9.029592 9.980311 41 H 4.917771 7.246350 6.658785 6.579565 7.520239 42 H 5.270225 6.495984 2.225277 3.351907 3.512036 43 H 4.668756 6.970733 3.800083 2.602741 2.692106 6 7 8 9 10 6 N 0.000000 7 N 2.247781 0.000000 8 N 2.184533 1.355009 0.000000 9 N 8.200691 6.631187 6.149732 0.000000 10 N 15.702547 14.236964 13.663940 7.611643 0.000000 11 C 1.353592 1.319130 2.091482 7.833139 15.434371 12 C 1.320954 2.197988 1.339849 7.202916 14.604559 13 C 3.609026 2.433203 1.453600 4.889962 12.319142 14 C 4.483764 2.891609 2.442889 3.775173 11.368229 15 C 4.969427 3.801085 3.317239 3.607495 10.977108 16 C 5.593648 4.298354 4.236033 4.030223 11.137805 17 C 6.183491 5.251714 5.165280 4.839733 11.396466 18 C 6.453616 5.917833 5.533740 5.121584 11.272822 19 C 5.704417 5.411409 4.761504 5.069219 11.464800 20 C 4.810166 4.323402 3.557583 4.527142 11.470908 21 C 5.796322 4.355880 3.770756 2.409013 9.944966 22 C 7.092587 5.402883 5.045237 1.299015 8.870306 23 C 9.187428 7.246339 7.168806 2.302978 7.766933 24 C 9.311983 7.570085 7.251569 1.377597 6.860636 25 C 10.643560 8.983185 8.578596 2.458431 5.386187 26 C 11.819302 10.044078 9.750928 3.742987 4.826471 27 C 13.054553 11.344082 10.982504 4.878277 3.505829 28 C 13.236109 11.694140 11.181954 5.072108 2.591250 29 C 12.206038 10.805726 10.183942 4.219500 3.506619 30 C 10.878669 9.433884 8.845524 2.835329 4.827855 31 C 14.595480 13.098793 12.549825 6.472218 1.157437 32 H 2.150196 2.100023 3.132844 8.591931 16.199971 33 H 2.148721 3.227014 2.129184 7.347699 14.522720 34 H 5.901527 4.282970 4.497281 4.112586 11.218441 35 H 7.489516 7.000140 6.616530 5.570049 11.041371 36 H 6.051557 4.899606 4.047392 2.564333 9.700992 37 H 10.040049 8.015981 8.055183 3.345968 7.735149 38 H 11.858476 9.959343 9.808207 4.102838 5.627018 39 H 13.962360 12.181618 11.889229 5.843238 3.487770 40 H 12.525929 11.279402 10.552222 4.848165 3.489211 41 H 10.104020 8.806800 8.111249 2.456364 5.644802 42 H 3.933979 3.308907 2.068321 4.953334 12.120267 43 H 4.151242 2.777628 2.083117 5.072089 12.368141 11 12 13 14 15 11 C 0.000000 12 C 2.092400 0.000000 13 C 3.481842 2.538983 0.000000 14 C 4.071934 3.612249 1.516190 0.000000 15 C 4.726619 4.146738 2.694147 1.565521 0.000000 16 C 5.125352 5.060796 3.899048 2.589938 1.479709 17 C 5.852971 5.748930 4.986521 3.820410 2.450930 18 C 6.420889 5.885535 5.302509 4.367424 2.817165 19 C 5.890687 4.971523 4.500836 3.879887 2.434225 20 C 4.951398 3.925950 3.174592 2.671138 1.469893 21 C 5.503553 4.802884 2.594443 1.468326 1.579390 22 C 6.624509 6.178645 3.870541 2.617722 2.687628 23 C 8.502328 8.398314 6.064402 4.790032 4.902078 24 C 8.809855 8.384267 6.022915 4.833759 4.743126 25 C 10.212653 9.656757 7.298541 6.185286 5.976207 26 C 11.293313 10.883447 8.496006 7.339609 7.186091 27 C 12.586235 12.073780 9.693301 8.585274 8.359979 28 C 12.905088 12.177411 9.855349 8.844186 8.512280 29 C 11.979961 11.102356 8.851398 7.920423 7.526030 30 C 10.615854 9.799342 7.525382 6.552559 6.200244 31 C 14.301845 13.512856 11.211518 10.236638 9.868085 32 H 1.080568 3.136638 4.464506 4.893448 5.507705 33 H 3.150447 1.079879 2.880433 4.054244 4.431535 34 H 5.196714 5.481982 4.174592 2.767025 2.219339 35 H 7.480145 6.934034 6.343479 5.373133 3.810917 36 H 5.977517 4.907321 2.751619 2.176292 2.208803 37 H 9.266946 9.315595 7.002462 5.729388 5.881260 38 H 11.218001 11.004144 8.615265 7.404676 7.355097 39 H 13.433873 13.014874 10.617267 9.482558 9.292948 40 H 12.410909 11.376355 9.220192 8.392810 7.927229 41 H 9.944715 8.983729 6.794718 5.918297 5.503479 42 H 4.148203 2.668095 1.085247 2.174292 2.903861 43 H 3.892535 3.181172 1.092797 2.117466 3.555527 16 17 18 19 20 16 C 0.000000 17 C 1.344024 0.000000 18 C 2.412100 1.447343 0.000000 19 C 2.768029 2.375131 1.347594 0.000000 20 C 2.437350 2.725151 2.347195 1.332155 0.000000 21 C 2.639474 3.740427 4.077257 3.654862 2.647908 22 C 3.120072 4.176487 4.704059 4.626675 3.881515 23 C 4.785348 5.665390 6.409992 6.688934 6.158739 24 C 4.866382 5.629351 6.073804 6.231591 5.778304 25 C 6.113537 6.703035 6.961237 7.138231 6.833641 26 C 7.163615 7.726176 8.094420 8.394996 8.124918 27 C 8.369109 8.830546 9.065992 9.361597 9.181741 28 C 8.666204 9.042143 9.055376 9.244676 9.137352 29 C 7.828344 8.192160 8.063813 8.125436 8.016778 30 C 6.525826 6.990315 6.958601 6.996499 6.786961 31 C 10.026289 10.330768 10.260625 10.451948 10.413452 32 H 5.674747 6.335011 7.028754 6.648862 5.809049 33 H 5.513731 6.107317 5.994121 4.904567 3.914392 34 H 1.081342 2.107774 3.395435 3.849162 3.427111 35 H 3.306529 2.183887 1.088531 2.159764 3.324204 36 H 3.478523 4.394355 4.396239 3.718903 2.719667 37 H 5.620015 6.449617 7.281586 7.661962 7.171525 38 H 7.199641 7.823546 8.373699 8.754026 8.433306 39 H 9.217527 9.671748 9.978001 10.340227 10.169306 40 H 8.331476 8.616870 8.311672 8.279195 8.236941 41 H 5.997335 6.450539 6.275737 6.165130 5.939877 42 H 4.302675 5.234419 5.254575 4.245459 2.946092 43 H 4.681992 5.872745 6.284486 5.531647 4.203662 21 22 23 24 25 21 C 0.000000 22 C 1.477245 0.000000 23 C 3.890012 2.424695 0.000000 24 C 3.615335 2.219686 1.365181 0.000000 25 C 4.863873 3.588240 2.539237 1.474589 0.000000 26 C 6.102664 4.727378 3.024336 2.507713 1.399354 27 C 7.282778 5.975585 4.406709 3.776976 2.419863 28 C 7.446782 6.306988 5.212049 4.269403 2.794938 29 C 6.477468 5.512144 4.953677 3.762120 2.419951 30 C 5.119035 4.128069 3.772813 2.484270 1.398544 31 C 8.822435 7.723024 6.622267 5.703204 4.228750 32 H 6.335116 7.344229 9.050099 9.480221 10.913732 33 H 5.012831 6.460048 8.788054 8.610939 9.787735 34 H 2.955902 3.079758 4.328188 4.707444 6.044076 35 H 4.916915 5.357953 6.827995 6.407782 7.115173 36 H 1.084766 2.124818 4.474680 3.906120 4.937100 37 H 4.931784 3.482984 1.079520 2.208567 2.944544 38 H 6.307097 4.853007 2.724850 2.737147 2.160387 39 H 8.228491 6.869870 5.065354 4.650505 3.402113 40 H 6.930906 6.143703 5.894721 4.629180 3.402339 41 H 4.456183 3.724900 4.038412 2.673246 2.143218 42 H 2.760368 4.149087 6.476700 6.206941 7.350185 43 H 3.056109 4.070742 6.034065 6.082084 7.353481 26 27 28 29 30 26 C 0.000000 27 C 1.383320 0.000000 28 C 2.406356 1.398420 0.000000 29 C 2.783111 2.420654 1.397380 0.000000 30 C 2.408784 2.783130 2.406332 1.384301 0.000000 31 C 3.717110 2.452574 1.433812 2.452814 3.718019 32 H 11.927887 13.249864 13.646814 12.779573 11.404798 33 H 11.075269 12.195597 12.176839 11.025485 9.777818 34 H 6.951923 8.229381 8.696838 7.998458 6.677198 35 H 8.184599 9.043107 8.964448 8.004220 7.024985 36 H 6.267813 7.326398 7.301432 6.202140 4.913324 37 H 2.912317 4.247984 5.289768 5.314804 4.315856 38 H 1.083703 2.128672 3.382115 3.866739 3.397265 39 H 2.144598 1.083733 2.154889 3.402397 3.866858 40 H 3.866966 3.402522 2.153804 1.083861 2.145812 41 H 3.386648 3.865612 3.390658 2.144083 1.082533 42 H 8.630127 9.737803 9.745127 8.638477 7.373144 43 H 8.478563 9.683163 9.906810 8.970535 7.657954 31 32 33 34 35 31 C 0.000000 32 H 15.057916 0.000000 33 H 13.463725 4.165759 0.000000 34 H 10.087709 5.612499 6.082001 0.000000 35 H 10.084171 8.055774 6.987717 4.187577 0.000000 36 H 8.615430 6.905345 4.886789 3.964932 5.169207 37 H 6.629224 9.735311 9.760634 5.037014 7.644347 38 H 4.579360 11.773837 11.296359 6.828294 8.515674 39 H 2.673219 14.054681 13.177701 8.998211 9.930682 40 H 2.673674 13.259124 11.199033 8.620642 8.196165 41 H 4.594155 10.785783 8.887864 6.295070 6.391491 42 H 11.047332 5.198203 2.576381 4.787852 6.241412 43 H 11.261534 4.796275 3.546985 4.770380 7.309551 36 37 38 39 40 36 H 0.000000 37 H 5.545404 0.000000 38 H 6.631419 2.243846 0.000000 39 H 8.330078 4.694800 2.451264 0.000000 40 H 6.510841 6.336616 4.950574 4.297233 0.000000 41 H 4.094516 4.789196 4.289469 4.949345 2.475968 42 H 2.497080 7.478868 8.880563 10.714651 8.885007 43 H 3.191452 6.906090 8.542646 10.567471 9.384860 41 42 43 41 H 0.000000 42 H 6.534878 0.000000 43 H 7.002428 1.775237 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3198160 0.0637400 0.0616083 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.1213487368 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-980.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= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3047. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3428 1146. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3047. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2000 1914. Error on total polarization charges = 0.00951 SCF Done: E(RCAM-B3LYP) = -1754.11767142 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 -0.000001086 0.000000127 -0.000000484 2 9 0.000000632 0.000001965 -0.000000464 3 9 0.000001333 -0.000000208 0.000000673 4 8 -0.000000525 -0.000000069 -0.000000169 5 1 -0.000000471 -0.000000027 -0.000000201 6 7 0.000000813 -0.000000317 0.000000441 7 7 0.000000072 -0.000000257 0.000000101 8 7 0.000000352 -0.000000565 0.000000303 9 7 -0.000000214 -0.000000240 0.000000015 10 7 -0.000000461 -0.000000432 -0.000000179 11 6 0.000000299 -0.000000154 0.000000164 12 6 0.000000799 -0.000000565 0.000000610 13 6 0.000000204 -0.000000782 0.000000337 14 6 0.000000055 -0.000000239 0.000000120 15 6 0.000000478 0.000000298 0.000000126 16 6 0.000000333 0.000000881 -0.000000173 17 6 0.000000715 0.000001407 -0.000000219 18 6 0.000001333 0.000001265 0.000000064 19 6 0.000001621 0.000000676 0.000000385 20 6 0.000001177 0.000000310 0.000000363 21 6 0.000000127 -0.000000271 0.000000161 22 6 -0.000000392 -0.000000112 -0.000000122 23 6 -0.000001236 0.000000141 -0.000000518 24 6 -0.000000739 -0.000000059 -0.000000283 25 6 -0.000000719 -0.000000126 -0.000000234 26 6 -0.000001171 0.000000026 -0.000000523 27 6 -0.000001160 -0.000000205 -0.000000492 28 6 -0.000000568 -0.000000302 -0.000000250 29 6 -0.000000044 -0.000000326 -0.000000020 30 6 -0.000000182 -0.000000365 0.000000017 31 6 -0.000000686 -0.000000164 0.000000203 32 1 0.000000098 0.000000130 -0.000000026 33 1 0.000001227 -0.000000822 0.000000786 34 1 -0.000000144 0.000000945 -0.000000406 35 1 0.000001575 0.000001628 0.000000074 36 1 0.000000390 -0.000000598 0.000000360 37 1 -0.000001626 0.000000260 -0.000000759 38 1 -0.000001596 0.000000171 -0.000000691 39 1 -0.000001516 0.000000049 -0.000000598 40 1 0.000000285 -0.000000527 0.000000332 41 1 0.000000185 -0.000000429 0.000000243 42 1 0.000000616 -0.000000970 0.000000595 43 1 -0.000000180 -0.000001149 0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001965 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 0.000000250 RMS 0.000000056 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 54 DE= 9.55D-12 DEPred=-3.13D-12 R=-3.05D+00 Trust test=-3.05D+00 RLast= 2.11D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00076 0.00207 0.00341 0.00398 0.01005 Eigenvalues --- 0.01253 0.01470 0.01526 0.01570 0.01819 Eigenvalues --- 0.01857 0.01921 0.01985 0.02062 0.02104 Eigenvalues --- 0.02122 0.02158 0.02171 0.02179 0.02210 Eigenvalues --- 0.02220 0.02234 0.02244 0.02252 0.02409 Eigenvalues --- 0.02438 0.02525 0.02594 0.02611 0.02645 Eigenvalues --- 0.02896 0.03713 0.04079 0.05303 0.05660 Eigenvalues --- 0.05724 0.05885 0.06592 0.06653 0.07523 Eigenvalues --- 0.08273 0.08517 0.09203 0.10336 0.12526 Eigenvalues --- 0.13036 0.14948 0.15749 0.15874 0.15980 Eigenvalues --- 0.16001 0.16004 0.16010 0.16029 0.16159 Eigenvalues --- 0.16638 0.17728 0.19884 0.20384 0.21116 Eigenvalues --- 0.22044 0.22438 0.22890 0.22941 0.23993 Eigenvalues --- 0.24081 0.24287 0.24328 0.24616 0.24997 Eigenvalues --- 0.25206 0.25823 0.26033 0.27205 0.27860 Eigenvalues --- 0.29098 0.30116 0.30687 0.31972 0.32564 Eigenvalues --- 0.33254 0.34013 0.34395 0.35002 0.35100 Eigenvalues --- 0.35293 0.35342 0.35421 0.35432 0.35475 Eigenvalues --- 0.35562 0.35630 0.35758 0.35854 0.35930 Eigenvalues --- 0.36018 0.36199 0.36939 0.40609 0.42340 Eigenvalues --- 0.42757 0.44232 0.44433 0.46074 0.46448 Eigenvalues --- 0.46890 0.48000 0.48408 0.49495 0.50119 Eigenvalues --- 0.50977 0.51269 0.52512 0.52892 0.53545 Eigenvalues --- 0.55344 0.56461 0.57221 0.59009 0.60917 Eigenvalues --- 0.65010 0.67540 1.32173 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-7.42777945D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.59659707D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005812 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29557 0.00000 0.00000 -0.00000 -0.00000 3.29557 R2 3.24120 0.00000 0.00000 0.00000 0.00000 3.24120 R3 2.54029 -0.00000 0.00000 -0.00000 -0.00000 2.54029 R4 2.55829 -0.00000 0.00000 -0.00000 -0.00000 2.55829 R5 1.85474 0.00000 0.00000 0.00000 0.00000 1.85474 R6 2.60681 0.00000 0.00000 0.00000 0.00000 2.60681 R7 2.55792 0.00000 0.00000 -0.00000 -0.00000 2.55792 R8 2.49624 0.00000 0.00000 -0.00000 -0.00000 2.49624 R9 2.56060 -0.00000 0.00000 0.00000 0.00000 2.56060 R10 2.49279 -0.00000 0.00000 0.00000 0.00000 2.49279 R11 2.53195 -0.00000 0.00000 0.00000 0.00000 2.53195 R12 2.74691 -0.00000 0.00000 -0.00000 -0.00000 2.74690 R13 2.45478 -0.00000 0.00000 0.00000 0.00000 2.45478 R14 2.60328 -0.00000 0.00000 -0.00000 -0.00000 2.60328 R15 2.18724 -0.00000 0.00000 0.00000 0.00000 2.18724 R16 2.04198 0.00000 0.00000 0.00000 0.00000 2.04198 R17 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R18 2.86518 -0.00000 0.00000 -0.00000 -0.00000 2.86518 R19 2.05082 0.00000 0.00000 -0.00000 -0.00000 2.05082 R20 2.06509 -0.00000 0.00000 -0.00000 -0.00000 2.06509 R21 2.95841 -0.00000 0.00000 0.00000 0.00000 2.95841 R22 2.77473 -0.00000 0.00000 0.00000 0.00000 2.77473 R23 2.79624 0.00000 0.00000 -0.00000 -0.00000 2.79624 R24 2.77770 -0.00000 0.00000 0.00000 0.00000 2.77770 R25 2.98461 0.00000 0.00000 0.00000 0.00000 2.98462 R26 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73508 -0.00000 0.00000 -0.00000 -0.00000 2.73508 R29 2.54658 0.00000 0.00000 -0.00000 -0.00000 2.54658 R30 2.05703 0.00000 0.00000 0.00000 0.00000 2.05703 R31 2.51741 -0.00000 0.00000 -0.00000 -0.00000 2.51741 R32 2.79159 0.00000 0.00000 -0.00000 -0.00000 2.79159 R33 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R34 2.57982 -0.00000 0.00000 0.00000 0.00000 2.57982 R35 2.04000 -0.00000 0.00000 -0.00000 -0.00000 2.04000 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64440 -0.00000 0.00000 0.00000 0.00000 2.64440 R38 2.64287 -0.00000 0.00000 0.00000 0.00000 2.64287 R39 2.61410 0.00000 0.00000 -0.00000 -0.00000 2.61410 R40 2.04790 -0.00000 0.00000 -0.00000 -0.00000 2.04790 R41 2.64263 0.00000 0.00000 0.00000 0.00000 2.64263 R42 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R43 2.64066 0.00000 0.00000 0.00000 0.00000 2.64066 R44 2.70951 0.00000 0.00000 0.00000 0.00000 2.70951 R45 2.61595 0.00000 0.00000 -0.00000 -0.00000 2.61595 R46 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R47 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 A1 1.55341 -0.00000 0.00000 0.00000 0.00000 1.55341 A2 1.86988 0.00000 0.00000 0.00000 0.00000 1.86988 A3 1.79670 0.00000 0.00000 0.00000 0.00000 1.79671 A4 1.79596 0.00000 0.00000 -0.00000 -0.00000 1.79596 A5 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A6 2.09493 -0.00000 0.00000 -0.00000 -0.00000 2.09493 A7 2.28055 0.00000 0.00000 0.00000 0.00000 2.28055 A8 1.95509 0.00000 0.00000 0.00000 0.00000 1.95509 A9 1.99818 -0.00000 0.00000 0.00000 0.00000 1.99818 A10 2.15915 0.00000 0.00000 0.00000 0.00000 2.15915 A11 2.12586 0.00000 0.00000 -0.00000 -0.00000 2.12586 A12 1.92630 -0.00000 0.00000 -0.00000 -0.00000 1.92630 A13 2.21175 -0.00000 0.00000 -0.00000 -0.00000 2.21175 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93156 0.00000 0.00000 -0.00000 -0.00000 1.93156 A16 1.88905 0.00000 0.00000 0.00000 0.00000 1.88905 A17 1.90171 -0.00000 0.00000 -0.00000 -0.00000 1.90171 A18 1.96073 -0.00000 0.00000 0.00000 0.00000 1.96073 A19 1.87438 0.00000 0.00000 -0.00000 -0.00000 1.87438 A20 1.90566 0.00000 0.00000 0.00000 0.00000 1.90566 A21 1.97085 0.00000 0.00000 -0.00000 -0.00000 1.97085 A22 2.00660 0.00000 0.00000 -0.00000 -0.00000 2.00660 A23 2.00571 0.00000 0.00000 -0.00000 -0.00000 2.00571 A24 2.12758 -0.00000 0.00000 0.00000 0.00000 2.12758 A25 2.10743 -0.00000 0.00000 0.00000 0.00000 2.10743 A26 2.03334 0.00000 0.00000 -0.00000 -0.00000 2.03334 A27 2.15115 -0.00000 0.00000 -0.00000 -0.00000 2.15115 A28 1.94512 -0.00000 0.00000 0.00000 0.00000 1.94512 A29 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A30 2.10308 -0.00000 0.00000 -0.00000 -0.00000 2.10307 A31 2.10090 0.00000 0.00000 0.00000 0.00000 2.10090 A32 2.08237 -0.00000 0.00000 0.00000 0.00000 2.08237 A33 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A34 2.10817 -0.00000 0.00000 -0.00000 -0.00000 2.10817 A35 2.07266 0.00000 0.00000 -0.00000 -0.00000 2.07266 A36 2.08603 -0.00000 0.00000 0.00000 0.00000 2.08603 A37 2.03041 -0.00000 0.00000 -0.00000 -0.00000 2.03041 A38 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A39 2.17374 0.00000 0.00000 0.00000 0.00000 2.17374 A40 2.13458 0.00000 0.00000 0.00000 0.00000 2.13458 A41 2.05494 -0.00000 0.00000 -0.00000 -0.00000 2.05494 A42 2.11606 0.00000 0.00000 0.00000 0.00000 2.11606 A43 2.10389 0.00000 0.00000 -0.00000 -0.00000 2.10389 A44 2.18899 0.00000 0.00000 0.00000 0.00000 2.18899 A45 2.02706 -0.00000 0.00000 -0.00000 -0.00000 2.02706 A46 2.14808 0.00000 0.00000 0.00000 0.00000 2.14808 A47 1.93097 -0.00000 0.00000 -0.00000 -0.00000 1.93096 A48 1.93977 -0.00000 0.00000 -0.00000 -0.00000 1.93977 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19514 0.00000 0.00000 0.00000 0.00000 2.19514 A51 2.09882 -0.00000 0.00000 -0.00000 -0.00000 2.09882 A52 1.93399 -0.00000 0.00000 -0.00000 -0.00000 1.93399 A53 2.10042 -0.00000 0.00000 -0.00000 -0.00000 2.10042 A54 2.24876 0.00000 0.00000 0.00000 0.00000 2.24876 A55 1.99327 0.00000 0.00000 0.00000 0.00000 1.99327 A56 2.07751 -0.00000 0.00000 -0.00000 -0.00000 2.07751 A57 2.21240 0.00000 0.00000 0.00000 0.00000 2.21240 A58 2.12049 0.00000 0.00000 0.00000 0.00000 2.12049 A59 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A60 2.07417 0.00000 0.00000 0.00000 0.00000 2.07417 A61 2.10884 0.00000 0.00000 -0.00000 -0.00000 2.10884 A62 2.10133 0.00000 0.00000 0.00000 0.00000 2.10133 A63 2.07302 -0.00000 0.00000 -0.00000 -0.00000 2.07302 A64 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A65 2.09906 0.00000 0.00000 0.00000 0.00000 2.09906 A66 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A67 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A68 2.09401 0.00000 0.00000 -0.00000 -0.00000 2.09401 A69 2.09561 0.00000 0.00000 0.00000 0.00000 2.09561 A70 2.09054 -0.00000 0.00000 -0.00000 -0.00000 2.09054 A71 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A72 2.09943 0.00000 0.00000 0.00000 0.00000 2.09943 A73 2.10875 0.00000 0.00000 -0.00000 -0.00000 2.10875 A74 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A75 2.09840 -0.00000 0.00000 0.00000 0.00000 2.09840 A76 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 A77 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 D1 0.00965 0.00000 0.00000 0.00000 0.00000 0.00965 D2 3.12617 -0.00000 0.00000 0.00000 0.00000 3.12617 D3 -0.00834 -0.00000 0.00000 -0.00000 -0.00000 -0.00834 D4 3.13917 0.00000 0.00000 0.00001 0.00001 3.13918 D5 -0.81251 0.00000 0.00000 0.00001 0.00001 -0.81250 D6 1.73710 -0.00000 0.00000 0.00001 0.00001 1.73711 D7 2.95829 0.00000 0.00000 0.00001 0.00001 2.95829 D8 -0.00830 0.00000 0.00000 -0.00000 -0.00000 -0.00830 D9 3.13388 0.00000 0.00000 0.00000 0.00000 3.13388 D10 0.00790 -0.00000 0.00000 0.00000 0.00000 0.00790 D11 -3.13075 -0.00000 0.00000 -0.00000 -0.00000 -3.13075 D12 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D13 3.12682 0.00000 0.00000 -0.00000 -0.00000 3.12682 D14 0.00520 -0.00000 0.00000 -0.00000 -0.00000 0.00520 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00531 -0.00000 0.00000 -0.00000 -0.00000 -0.00531 D17 3.13347 -0.00000 0.00000 0.00000 0.00000 3.13347 D18 -3.12995 -0.00000 0.00000 0.00000 0.00000 -3.12995 D19 0.00882 -0.00000 0.00000 0.00000 0.00000 0.00883 D20 -0.87255 -0.00000 0.00000 -0.00002 -0.00002 -0.87256 D21 -3.02817 -0.00000 0.00000 -0.00002 -0.00002 -3.02819 D22 1.18465 -0.00000 0.00000 -0.00002 -0.00002 1.18464 D23 2.25057 -0.00000 0.00000 -0.00002 -0.00002 2.25055 D24 0.09495 -0.00000 0.00000 -0.00002 -0.00002 0.09493 D25 -1.97542 -0.00000 0.00000 -0.00002 -0.00002 -1.97544 D26 -0.00811 0.00000 0.00000 -0.00000 -0.00000 -0.00811 D27 -3.12616 0.00000 0.00000 -0.00000 -0.00000 -3.12616 D28 0.00146 -0.00000 0.00000 -0.00000 -0.00000 0.00146 D29 -3.14033 -0.00000 0.00000 -0.00001 -0.00001 -3.14033 D30 1.14774 -0.00000 0.00000 -0.00000 -0.00000 1.14774 D31 -1.35553 -0.00000 0.00000 -0.00000 -0.00000 -1.35553 D32 -2.66387 -0.00000 0.00000 -0.00000 -0.00000 -2.66388 D33 -3.02174 -0.00000 0.00000 -0.00000 -0.00000 -3.02174 D34 0.75818 -0.00000 0.00000 -0.00000 -0.00000 0.75818 D35 -0.55017 -0.00000 0.00000 -0.00000 -0.00000 -0.55017 D36 -0.92609 -0.00000 0.00000 -0.00000 -0.00000 -0.92609 D37 2.85383 -0.00000 0.00000 -0.00000 -0.00000 2.85383 D38 1.54548 -0.00000 0.00000 -0.00000 -0.00000 1.54548 D39 -0.03978 -0.00000 0.00000 -0.00001 -0.00001 -0.03978 D40 -2.56417 -0.00000 0.00000 -0.00000 -0.00000 -2.56418 D41 2.45156 -0.00000 0.00000 -0.00001 -0.00001 2.45155 D42 -0.07283 0.00000 0.00000 -0.00000 -0.00000 -0.07284 D43 0.09949 -0.00000 0.00000 0.00000 0.00000 0.09949 D44 2.67134 -0.00000 0.00000 0.00000 0.00000 2.67134 D45 -2.35967 -0.00000 0.00000 0.00001 0.00001 -2.35967 D46 0.21218 -0.00000 0.00000 0.00000 0.00000 0.21218 D47 -2.85957 0.00000 0.00000 0.00000 0.00000 -2.85956 D48 0.29633 0.00000 0.00000 -0.00000 -0.00000 0.29633 D49 -0.26482 0.00000 0.00000 0.00000 0.00000 -0.26482 D50 2.89107 -0.00000 0.00000 -0.00000 -0.00000 2.89107 D51 2.31201 0.00000 0.00000 0.00000 0.00000 2.31201 D52 -0.81528 0.00000 0.00000 -0.00000 -0.00000 -0.81528 D53 0.04439 -0.00000 0.00000 -0.00000 -0.00000 0.04439 D54 3.04965 0.00000 0.00000 -0.00000 -0.00000 3.04965 D55 -2.50707 -0.00000 0.00000 -0.00000 -0.00000 -2.50707 D56 0.49819 -0.00000 0.00000 -0.00000 -0.00000 0.49819 D57 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20736 D58 -2.07056 -0.00000 0.00000 -0.00000 -0.00000 -2.07056 D59 -0.21056 -0.00000 0.00000 -0.00000 -0.00000 -0.21056 D60 -2.56404 -0.00000 0.00000 -0.00000 -0.00000 -2.56404 D61 2.31460 -0.00000 0.00000 -0.00000 -0.00000 2.31460 D62 -0.03889 -0.00000 0.00000 -0.00000 -0.00000 -0.03889 D63 3.13411 -0.00000 0.00000 -0.00000 -0.00000 3.13411 D64 -0.20306 -0.00000 0.00000 -0.00000 -0.00000 -0.20307 D65 -0.02193 0.00000 0.00000 0.00000 0.00000 -0.02193 D66 2.92408 0.00000 0.00000 0.00000 0.00000 2.92408 D67 -2.84461 0.00000 0.00000 0.00000 0.00000 -2.84461 D68 0.47833 0.00000 0.00000 0.00000 0.00000 0.47833 D69 0.48858 -0.00000 0.00000 0.00000 0.00000 0.48858 D70 -2.47167 -0.00000 0.00000 0.00000 0.00000 -2.47167 D71 -0.26095 0.00000 0.00000 0.00000 0.00000 -0.26095 D72 2.68648 0.00000 0.00000 -0.00000 -0.00000 2.68648 D73 2.75805 -0.00000 0.00000 -0.00000 -0.00000 2.75805 D74 -0.24238 -0.00000 0.00000 -0.00000 -0.00000 -0.24238 D75 -0.09828 -0.00000 0.00000 -0.00003 -0.00003 -0.09832 D76 3.01679 -0.00000 0.00000 -0.00003 -0.00003 3.01675 D77 1.23910 -0.00000 0.00000 -0.00003 -0.00003 1.23907 D78 -1.92902 -0.00000 0.00000 -0.00003 -0.00003 -1.92905 D79 -2.69400 -0.00000 0.00000 -0.00003 -0.00003 -2.69403 D80 0.42108 -0.00000 0.00000 -0.00003 -0.00003 0.42105 D81 0.00583 0.00000 0.00000 0.00000 0.00000 0.00583 D82 -3.13556 0.00000 0.00000 0.00001 0.00001 -3.13555 D83 3.14086 -0.00000 0.00000 -0.00001 -0.00001 3.14085 D84 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D85 -3.13418 0.00000 0.00000 -0.00005 -0.00005 -3.13424 D86 0.00742 -0.00000 0.00000 -0.00006 -0.00006 0.00736 D87 0.00719 -0.00000 0.00000 -0.00006 -0.00006 0.00713 D88 -3.13439 -0.00000 0.00000 -0.00006 -0.00006 -3.13445 D89 -3.14119 -0.00000 0.00000 -0.00001 -0.00001 -3.14120 D90 0.00101 -0.00000 0.00000 -0.00001 -0.00001 0.00100 D91 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D92 -3.14059 0.00000 0.00000 -0.00001 -0.00001 -3.14060 D93 3.14150 0.00000 0.00000 0.00001 0.00001 3.14151 D94 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D95 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D96 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14157 D97 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D98 3.14154 0.00000 0.00000 0.00000 0.00000 3.14155 D99 3.14059 -0.00000 0.00000 0.00000 0.00000 3.14059 D100 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14115 D103 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D104 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D105 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D106 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D107 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D109 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D112 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000305 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-2.955191D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.719750 5.281712 7.311778 2 9 0 -1.128781 7.884141 3.769921 3 9 0 3.828331 9.717002 3.940564 4 8 0 3.138033 5.679898 4.877282 5 1 0 3.379444 5.430002 3.959356 6 7 0 5.331476 7.395632 0.972587 7 7 0 4.505939 5.995407 2.525126 8 7 0 5.001352 7.111103 3.113206 9 7 0 2.013772 7.548704 8.470633 10 7 0 -0.436302 9.368634 15.443587 11 6 0 4.724192 6.216550 1.243111 12 6 0 5.483690 7.931695 2.170246 13 6 0 4.931720 7.264517 4.557008 14 6 0 3.526723 6.991194 5.057118 15 6 0 2.378573 8.046070 4.916246 16 6 0 1.041235 7.522768 4.559566 17 6 0 0.086275 8.351845 4.104501 18 6 0 0.279093 9.783035 4.201015 19 6 0 1.554869 10.216789 4.184849 20 6 0 2.587678 9.397971 4.378448 21 6 0 3.032895 7.619444 6.288953 22 6 0 2.283401 6.931349 7.359951 23 6 0 1.079194 5.486016 8.889671 24 6 0 1.328082 6.745130 9.354868 25 6 0 0.941326 7.293280 10.668018 26 6 0 0.251649 6.520065 11.608590 27 6 0 -0.104828 7.048515 12.836286 28 6 0 0.226616 8.371405 13.145620 29 6 0 0.915520 9.153898 12.215144 30 6 0 1.266920 8.614860 10.989483 31 6 0 -0.140283 8.923355 14.417059 32 1 0 4.435348 5.502894 0.484895 33 1 0 5.925215 8.890727 2.397076 34 1 0 0.835680 6.468159 4.681418 35 1 0 -0.580320 10.402355 4.451520 36 1 0 3.638364 8.424948 6.690560 37 1 0 0.566362 4.672224 9.379682 38 1 0 -0.012531 5.492842 11.386249 39 1 0 -0.638900 6.441533 13.557963 40 1 0 1.172205 10.179191 12.455228 41 1 0 1.800422 9.214582 10.263131 42 1 0 5.272295 8.263611 4.809162 43 1 0 5.593304 6.530947 5.024327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.237510 0.000000 3 F 5.956760 5.287859 0.000000 4 O 2.845497 4.928553 4.201447 0.000000 5 H 3.743703 5.136416 4.310477 0.981486 0.000000 6 N 7.595957 7.056815 4.056734 4.795996 4.073686 7 N 5.584285 6.071811 4.038922 2.739224 1.909368 8 N 5.634146 6.213485 2.975099 2.938073 2.484483 9 N 2.562937 5.664348 5.340006 4.203400 5.167744 10 N 9.352957 11.788033 12.273060 11.748594 12.726363 11 C 6.835885 6.589607 4.509100 4.001387 3.131293 12 C 6.901088 6.803381 3.010243 4.230927 3.726558 13 C 4.673010 6.142728 2.759013 2.414726 2.476326 14 C 3.357227 4.912020 2.961029 1.379463 1.914182 15 C 3.716759 3.693482 2.417801 2.485371 2.959931 16 C 3.613500 2.337327 3.600795 2.809568 3.194862 17 C 4.730812 1.344266 3.986667 4.129130 4.404906 18 C 5.658114 2.402863 3.559394 5.046445 5.349717 19 C 5.844643 3.579859 2.340532 4.854817 5.127694 20 C 5.128480 4.058824 1.353788 3.791542 4.067838 21 C 2.869758 4.871872 3.247676 2.401189 3.215707 22 C 1.743940 5.043719 4.673208 2.908637 3.875487 23 C 1.715167 6.069431 7.067719 4.513943 5.440799 24 C 2.543464 6.206863 6.663179 4.945647 5.920236 25 C 3.989573 7.226216 7.711541 6.400090 7.377152 26 C 4.706531 8.075334 9.044981 7.372083 8.335594 27 C 6.080368 9.162190 10.085854 8.702587 9.672623 28 C 6.768262 9.485687 9.975773 9.169841 10.147888 29 C 6.299492 8.781414 8.790349 8.417390 9.385966 30 C 4.984019 7.641688 7.580422 7.033781 8.001798 31 C 8.197945 10.743306 11.231060 10.595976 11.573916 32 H 7.350492 6.886310 5.483504 4.583385 3.632096 33 H 7.407107 7.256499 2.731668 4.922319 4.571464 34 H 3.017952 2.587458 4.478817 2.441423 2.840753 35 H 6.300189 2.665856 4.490766 6.025696 6.375441 36 H 3.734558 5.616785 3.044334 3.327703 4.061553 37 H 2.444996 6.682764 8.103963 5.282093 6.153665 38 H 4.432458 8.060569 9.382642 7.233788 8.165059 39 H 6.776669 9.905901 11.098613 9.497344 10.454834 40 H 7.123215 9.273421 8.931300 9.029584 9.980308 41 H 4.917770 7.246522 6.658806 6.579557 7.520235 42 H 5.270236 6.495982 2.225273 3.351907 3.512035 43 H 4.668773 6.970731 3.800082 2.602741 2.692103 6 7 8 9 10 6 N 0.000000 7 N 2.247781 0.000000 8 N 2.184533 1.355009 0.000000 9 N 8.200688 6.631189 6.149728 0.000000 10 N 15.702543 14.236960 13.663925 7.611643 0.000000 11 C 1.353592 1.319130 2.091482 7.833140 15.434373 12 C 1.320954 2.197988 1.339849 7.202909 14.604544 13 C 3.609026 2.433203 1.453599 4.889953 12.319114 14 C 4.483759 2.891615 2.442889 3.775172 11.368225 15 C 4.969421 3.801099 3.317241 3.607509 10.977141 16 C 5.593635 4.298366 4.236031 4.030253 11.137875 17 C 6.183475 5.251728 5.165278 4.839771 11.396571 18 C 6.453605 5.917851 5.533741 5.121619 11.272930 19 C 5.704412 5.411429 4.761507 5.069241 11.464873 20 C 4.810164 4.323421 3.557588 4.527155 11.470947 21 C 5.796319 4.355886 3.770757 2.409013 9.944965 22 C 7.092583 5.402887 5.045237 1.299015 8.870305 23 C 9.187424 7.246343 7.168807 2.302978 7.766934 24 C 9.311979 7.570088 7.251565 1.377597 6.860636 25 C 10.643555 8.983186 8.578589 2.458431 5.386187 26 C 11.819299 10.044081 9.750926 3.742987 4.826471 27 C 13.054549 11.344084 10.982500 4.878277 3.505830 28 C 13.236105 11.694138 11.181942 5.072107 2.591250 29 C 12.206034 10.805721 10.183925 4.219499 3.506619 30 C 10.878664 9.433881 8.845508 2.835328 4.827855 31 C 14.595475 13.098790 12.549811 6.472218 1.157438 32 H 2.150196 2.100023 3.132844 8.591936 16.199981 33 H 2.148721 3.227014 2.129185 7.347687 14.522698 34 H 5.901510 4.282976 4.497276 4.112618 11.218511 35 H 7.489505 7.000158 6.616532 5.570089 11.041506 36 H 6.051556 4.899611 4.047393 2.564325 9.700976 37 H 10.040045 8.015984 8.055184 3.345968 7.735150 38 H 11.858472 9.959349 9.808213 4.102839 5.627018 39 H 13.962356 12.181621 11.889228 5.843238 3.487770 40 H 12.525924 11.279395 10.552200 4.848165 3.489211 41 H 10.104015 8.806794 8.111228 2.456363 5.644803 42 H 3.933979 3.308907 2.068321 4.953325 12.120238 43 H 4.151245 2.777620 2.083117 5.072071 12.368088 11 12 13 14 15 11 C 0.000000 12 C 2.092400 0.000000 13 C 3.481842 2.538983 0.000000 14 C 4.071935 3.612243 1.516190 0.000000 15 C 4.726626 4.146728 2.694148 1.565521 0.000000 16 C 5.125354 5.060779 3.899047 2.589938 1.479709 17 C 5.852975 5.748910 4.986520 3.820410 2.450930 18 C 6.420898 5.885518 5.302509 4.367424 2.817165 19 C 5.890700 4.971511 4.500837 3.879887 2.434225 20 C 4.951411 3.925941 3.174593 2.671137 1.469893 21 C 5.503556 4.802879 2.594444 1.468326 1.579390 22 C 6.624510 6.178639 3.870540 2.617722 2.687630 23 C 8.502328 8.398310 6.064403 4.790034 4.902079 24 C 8.809856 8.384260 6.022908 4.833759 4.743137 25 C 10.212654 9.656748 7.298528 6.185284 5.976224 26 C 11.293313 10.883442 8.496004 7.339609 7.186096 27 C 12.586236 12.073772 9.693292 8.585273 8.359991 28 C 12.905089 12.177398 9.855326 8.844182 8.512307 29 C 11.979963 11.102340 8.851365 7.920417 7.526070 30 C 10.615856 9.799327 7.525351 6.552553 6.200283 31 C 14.301847 13.512842 11.211492 10.236634 9.868116 32 H 1.080568 3.136639 4.464505 4.893451 5.507716 33 H 3.150447 1.079879 2.880434 4.054234 4.431516 34 H 5.196710 5.481964 4.174591 2.767025 2.219340 35 H 7.480154 6.934017 6.343480 5.373134 3.810918 36 H 5.977520 4.907317 2.751619 2.176292 2.208803 37 H 9.266946 9.315591 7.002464 5.729390 5.881259 38 H 11.218001 11.004143 8.615275 7.404679 7.355086 39 H 13.433874 13.014869 10.617264 9.482558 9.292953 40 H 12.410911 11.376335 9.220149 8.392801 7.927281 41 H 9.944717 8.983711 6.794675 5.918289 5.503532 42 H 4.148204 2.668096 1.085247 2.174292 2.903862 43 H 3.892532 3.181178 1.092797 2.117466 3.555527 16 17 18 19 20 16 C 0.000000 17 C 1.344024 0.000000 18 C 2.412101 1.447343 0.000000 19 C 2.768029 2.375130 1.347594 0.000000 20 C 2.437350 2.725150 2.347195 1.332155 0.000000 21 C 2.639477 3.740430 4.077259 3.654862 2.647906 22 C 3.120081 4.176496 4.704066 4.626677 3.881516 23 C 4.785353 5.665396 6.409994 6.688933 6.158737 24 C 4.866407 5.629385 6.073833 6.231608 5.778313 25 C 6.113577 6.703091 6.961290 7.138264 6.833658 26 C 7.163630 7.726197 8.094436 8.395003 8.124920 27 C 8.369138 8.830587 9.066030 9.361620 9.181751 28 C 8.666263 9.042230 9.055463 9.244735 9.137382 29 C 7.828426 8.192281 8.063939 8.125524 8.016825 30 C 6.525904 6.990427 6.958716 6.996580 6.787005 31 C 10.026355 10.330866 10.260725 10.452015 10.413488 32 H 5.674754 6.335022 7.028771 6.648882 5.809068 33 H 5.513705 6.107284 5.994090 4.904539 3.914370 34 H 1.081342 2.107774 3.395435 3.849161 3.427111 35 H 3.306529 2.183887 1.088531 2.159764 3.324205 36 H 3.478526 4.394358 4.396241 3.718902 2.719664 37 H 5.620019 6.449622 7.281586 7.661960 7.171523 38 H 7.199626 7.823523 8.373672 8.754003 8.433290 39 H 9.217542 9.671769 9.978017 10.340234 10.169308 40 H 8.331579 8.617023 8.311836 8.279312 8.237004 41 H 5.997437 6.450685 6.275893 6.165243 5.939940 42 H 4.302675 5.234418 5.254575 4.245459 2.946091 43 H 4.681991 5.872744 6.284486 5.531646 4.203662 21 22 23 24 25 21 C 0.000000 22 C 1.477245 0.000000 23 C 3.890013 2.424695 0.000000 24 C 3.615335 2.219686 1.365181 0.000000 25 C 4.863872 3.588240 2.539238 1.474589 0.000000 26 C 6.102664 4.727378 3.024336 2.507713 1.399354 27 C 7.282777 5.975585 4.406709 3.776976 2.419863 28 C 7.446780 6.306988 5.212049 4.269403 2.794938 29 C 6.477466 5.512143 4.953677 3.762120 2.419951 30 C 5.119033 4.128068 3.772813 2.484270 1.398544 31 C 8.822434 7.723024 6.622268 5.703204 4.228750 32 H 6.335120 7.344232 9.050100 9.480225 10.913737 33 H 5.012822 6.460039 8.788047 8.610929 9.787721 34 H 2.955907 3.079769 4.328198 4.707474 6.044118 35 H 4.916917 5.357961 6.827998 6.407816 7.115236 36 H 1.084766 2.124817 4.474680 3.906115 4.937091 37 H 4.931784 3.482984 1.079520 2.208567 2.944544 38 H 6.307097 4.853007 2.724850 2.737147 2.160387 39 H 8.228491 6.869871 5.065354 4.650505 3.402113 40 H 6.930903 6.143703 5.894721 4.629180 3.402339 41 H 4.456180 3.724899 4.038411 2.673246 2.143218 42 H 2.760370 4.149088 6.476703 6.206935 7.350172 43 H 3.056108 4.070739 6.034066 6.082070 7.353455 26 27 28 29 30 26 C 0.000000 27 C 1.383320 0.000000 28 C 2.406356 1.398421 0.000000 29 C 2.783112 2.420654 1.397380 0.000000 30 C 2.408784 2.783130 2.406332 1.384301 0.000000 31 C 3.717110 2.452575 1.433813 2.452814 3.718019 32 H 11.927890 13.249868 13.646822 12.779584 11.404808 33 H 11.075260 12.195585 12.176820 11.025460 9.777795 34 H 6.951942 8.229414 8.696898 7.998537 6.677273 35 H 8.184619 9.043154 8.964557 8.004376 7.025125 36 H 6.267810 7.326392 7.301418 6.202119 4.913304 37 H 2.912317 4.247984 5.289769 5.314805 4.315857 38 H 1.083703 2.128672 3.382115 3.866739 3.397266 39 H 2.144598 1.083733 2.154889 3.402397 3.866858 40 H 3.866966 3.402522 2.153804 1.083861 2.145812 41 H 3.386648 3.865612 3.390658 2.144083 1.082533 42 H 8.630125 9.737794 9.745103 8.638442 7.373111 43 H 8.478556 9.683145 9.906767 8.970473 7.657896 31 32 33 34 35 31 C 0.000000 32 H 15.057926 0.000000 33 H 13.463704 4.165759 0.000000 34 H 10.087774 5.612500 6.081975 0.000000 35 H 10.084296 8.055790 6.987685 4.187577 0.000000 36 H 8.615415 6.905349 4.886782 3.964935 5.169210 37 H 6.629225 9.735312 9.760628 5.037023 7.644348 38 H 4.579361 11.773837 11.296357 6.828284 8.515642 39 H 2.673219 14.054684 13.177692 8.998231 9.930702 40 H 2.673674 13.259137 11.199003 8.620739 8.196370 41 H 4.594156 10.785794 8.887836 6.295164 6.391678 42 H 11.047305 5.198203 2.576381 4.787851 6.241412 43 H 11.261485 4.796269 3.546996 4.770379 7.309551 36 37 38 39 40 36 H 0.000000 37 H 5.545404 0.000000 38 H 6.631423 2.243845 0.000000 39 H 8.330075 4.694800 2.451264 0.000000 40 H 6.510815 6.336617 4.950574 4.297233 0.000000 41 H 4.094486 4.789196 4.289468 4.949345 2.475968 42 H 2.497081 7.478871 8.880575 10.714650 8.884960 43 H 3.191451 6.906092 8.542663 10.567464 9.384780 41 42 43 41 H 0.000000 42 H 6.534832 0.000000 43 H 7.002350 1.775237 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3198140 0.0637397 0.0616083 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.1200857010 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-980.chk" B after Tr= 0.000002 -0.000012 0.000006 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= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2291. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3430 2656. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2291. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3272 2673. Error on total polarization charges = 0.00951 SCF Done: E(RCAM-B3LYP) = -1754.11767142 A.U. after 5 cycles NFock= 5 Conv=0.17D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001094 0.000000138 -0.000000447 2 9 0.000000576 0.000001947 -0.000000457 3 9 0.000001381 -0.000000135 0.000000620 4 8 -0.000000471 -0.000000030 -0.000000277 5 1 -0.000000481 0.000000030 -0.000000080 6 7 0.000000869 -0.000000288 0.000000344 7 7 -0.000000066 -0.000000202 0.000000021 8 7 0.000000305 -0.000000522 0.000000334 9 7 -0.000000229 -0.000000215 -0.000000082 10 7 -0.000000522 -0.000000423 -0.000000203 11 6 0.000000223 -0.000000177 0.000000233 12 6 0.000000962 -0.000000686 0.000000622 13 6 0.000000248 -0.000000757 0.000000424 14 6 -0.000000125 -0.000000519 0.000000067 15 6 0.000000597 0.000000387 0.000000098 16 6 0.000000338 0.000000954 -0.000000180 17 6 0.000000797 0.000001332 -0.000000150 18 6 0.000001380 0.000001251 0.000000142 19 6 0.000001569 0.000000878 0.000000331 20 6 0.000001083 0.000000106 0.000000338 21 6 0.000000053 -0.000000255 0.000000129 22 6 -0.000000202 -0.000000141 -0.000000081 23 6 -0.000001110 0.000000112 -0.000000547 24 6 -0.000000803 -0.000000072 -0.000000253 25 6 -0.000000670 -0.000000110 -0.000000205 26 6 -0.000001138 0.000000015 -0.000000508 27 6 -0.000001104 0.000000100 -0.000000339 28 6 -0.000000651 -0.000000293 -0.000000118 29 6 -0.000000190 -0.000000390 0.000000200 30 6 -0.000000206 -0.000000402 0.000000032 31 6 -0.000000537 -0.000000319 -0.000000162 32 1 0.000000064 0.000000169 -0.000000031 33 1 0.000001230 -0.000000825 0.000000819 34 1 -0.000000159 0.000000968 -0.000000398 35 1 0.000001584 0.000001625 0.000000075 36 1 0.000000369 -0.000000571 0.000000404 37 1 -0.000001672 0.000000242 -0.000000749 38 1 -0.000001597 0.000000129 -0.000000710 39 1 -0.000001499 0.000000052 -0.000000651 40 1 0.000000250 -0.000000561 0.000000279 41 1 0.000000187 -0.000000410 0.000000203 42 1 0.000000594 -0.000000980 0.000000584 43 1 -0.000000131 -0.000001154 0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001947 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 0.000000175 RMS 0.000000044 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 55 DE= 2.14D-11 DEPred=-2.96D-11 R=-7.23D-01 Trust test=-7.23D-01 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00078 0.00245 0.00262 0.00406 0.01011 Eigenvalues --- 0.01250 0.01470 0.01538 0.01570 0.01819 Eigenvalues --- 0.01858 0.01919 0.01988 0.02064 0.02104 Eigenvalues --- 0.02122 0.02164 0.02174 0.02181 0.02209 Eigenvalues --- 0.02220 0.02234 0.02245 0.02257 0.02412 Eigenvalues --- 0.02443 0.02527 0.02590 0.02613 0.02665 Eigenvalues --- 0.02882 0.03715 0.04209 0.05298 0.05661 Eigenvalues --- 0.05721 0.05885 0.06604 0.06676 0.07524 Eigenvalues --- 0.08268 0.08525 0.09218 0.10331 0.12505 Eigenvalues --- 0.13078 0.14998 0.15746 0.15876 0.15987 Eigenvalues --- 0.16001 0.16005 0.16015 0.16030 0.16158 Eigenvalues --- 0.16641 0.17748 0.19891 0.20339 0.21109 Eigenvalues --- 0.22044 0.22436 0.22910 0.22938 0.23996 Eigenvalues --- 0.24085 0.24304 0.24359 0.24636 0.24998 Eigenvalues --- 0.25217 0.25855 0.26119 0.27221 0.27911 Eigenvalues --- 0.29203 0.30148 0.30798 0.31982 0.32577 Eigenvalues --- 0.33258 0.34041 0.34417 0.35006 0.35102 Eigenvalues --- 0.35312 0.35343 0.35423 0.35433 0.35475 Eigenvalues --- 0.35562 0.35636 0.35761 0.35855 0.35936 Eigenvalues --- 0.36025 0.36210 0.36944 0.40594 0.42332 Eigenvalues --- 0.42757 0.44338 0.44449 0.46081 0.46539 Eigenvalues --- 0.46888 0.47990 0.48378 0.49506 0.50190 Eigenvalues --- 0.50991 0.51383 0.52516 0.52879 0.53485 Eigenvalues --- 0.55391 0.56468 0.57103 0.59013 0.60886 Eigenvalues --- 0.65010 0.67571 1.35312 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-3.57935244D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54203 0.45797 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002455 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29557 0.00000 0.00000 -0.00000 0.00000 3.29557 R2 3.24120 -0.00000 -0.00000 -0.00000 -0.00000 3.24120 R3 2.54029 0.00000 0.00000 0.00000 0.00000 2.54029 R4 2.55829 0.00000 0.00000 0.00000 0.00000 2.55829 R5 1.85474 -0.00000 -0.00000 -0.00000 -0.00000 1.85474 R6 2.60681 -0.00000 -0.00000 0.00000 -0.00000 2.60681 R7 2.55792 0.00000 0.00000 0.00000 0.00000 2.55792 R8 2.49624 0.00000 0.00000 0.00000 0.00000 2.49624 R9 2.56060 0.00000 -0.00000 0.00000 -0.00000 2.56060 R10 2.49279 -0.00000 -0.00000 -0.00000 -0.00000 2.49279 R11 2.53195 -0.00000 -0.00000 -0.00000 -0.00000 2.53195 R12 2.74690 0.00000 0.00000 -0.00000 0.00000 2.74690 R13 2.45478 -0.00000 -0.00000 0.00000 -0.00000 2.45478 R14 2.60328 0.00000 0.00000 -0.00000 0.00000 2.60328 R15 2.18724 -0.00000 -0.00000 -0.00000 -0.00000 2.18724 R16 2.04198 -0.00000 -0.00000 0.00000 -0.00000 2.04198 R17 2.04068 0.00000 0.00000 -0.00000 0.00000 2.04068 R18 2.86518 0.00000 0.00000 -0.00000 0.00000 2.86518 R19 2.05082 -0.00000 0.00000 -0.00000 0.00000 2.05082 R20 2.06509 0.00000 0.00000 -0.00000 0.00000 2.06509 R21 2.95841 0.00000 -0.00000 0.00000 0.00000 2.95841 R22 2.77473 0.00000 -0.00000 -0.00000 -0.00000 2.77473 R23 2.79624 -0.00000 0.00000 -0.00000 -0.00000 2.79624 R24 2.77770 0.00000 -0.00000 -0.00000 -0.00000 2.77770 R25 2.98462 -0.00000 -0.00000 0.00000 0.00000 2.98462 R26 2.53984 -0.00000 -0.00000 0.00000 -0.00000 2.53984 R27 2.04344 -0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73508 0.00000 0.00000 -0.00000 -0.00000 2.73508 R29 2.54658 0.00000 0.00000 0.00000 0.00000 2.54658 R30 2.05703 0.00000 -0.00000 0.00000 0.00000 2.05703 R31 2.51741 0.00000 0.00000 0.00000 0.00000 2.51741 R32 2.79159 -0.00000 0.00000 -0.00000 -0.00000 2.79159 R33 2.04991 0.00000 0.00000 -0.00000 0.00000 2.04991 R34 2.57982 -0.00000 -0.00000 0.00000 -0.00000 2.57982 R35 2.04000 0.00000 0.00000 0.00000 0.00000 2.04000 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64440 -0.00000 -0.00000 -0.00000 -0.00000 2.64440 R38 2.64287 -0.00000 -0.00000 -0.00000 -0.00000 2.64287 R39 2.61410 0.00000 0.00000 0.00000 0.00000 2.61410 R40 2.04790 0.00000 0.00000 0.00000 0.00000 2.04790 R41 2.64263 -0.00000 -0.00000 -0.00000 -0.00000 2.64263 R42 2.04796 -0.00000 -0.00000 -0.00000 -0.00000 2.04796 R43 2.64066 -0.00000 -0.00000 0.00000 -0.00000 2.64066 R44 2.70951 -0.00000 -0.00000 0.00000 -0.00000 2.70951 R45 2.61595 0.00000 0.00000 0.00000 0.00000 2.61595 R46 2.04820 -0.00000 -0.00000 -0.00000 -0.00000 2.04820 R47 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 A1 1.55341 0.00000 -0.00000 0.00000 -0.00000 1.55341 A2 1.86988 -0.00000 -0.00000 0.00000 -0.00000 1.86988 A3 1.79671 -0.00000 -0.00000 -0.00000 -0.00000 1.79671 A4 1.79596 0.00000 0.00000 -0.00000 0.00000 1.79596 A5 1.90759 -0.00000 -0.00000 0.00000 -0.00000 1.90759 A6 2.09493 0.00000 0.00000 -0.00000 0.00000 2.09493 A7 2.28055 -0.00000 -0.00000 0.00000 -0.00000 2.28055 A8 1.95509 -0.00000 -0.00000 0.00000 0.00000 1.95509 A9 1.99818 0.00000 -0.00000 0.00000 0.00000 1.99818 A10 2.15915 -0.00000 -0.00000 -0.00000 -0.00000 2.15915 A11 2.12586 0.00000 0.00000 0.00000 0.00000 2.12586 A12 1.92630 0.00000 0.00000 -0.00000 0.00000 1.92630 A13 2.21175 0.00000 0.00000 -0.00000 0.00000 2.21175 A14 2.14513 -0.00000 -0.00000 0.00000 -0.00000 2.14513 A15 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A16 1.88905 -0.00000 -0.00000 0.00000 -0.00000 1.88905 A17 1.90171 0.00000 0.00000 -0.00000 0.00000 1.90171 A18 1.96073 0.00000 -0.00000 0.00000 -0.00000 1.96073 A19 1.87438 -0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.90566 -0.00000 -0.00000 0.00000 0.00000 1.90566 A21 1.97085 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 2.12049 A59 2.08852 0.00000 0.00000 -0.00000 0.00000 2.08852 A60 2.07417 -0.00000 -0.00000 0.00000 -0.00000 2.07417 A61 2.10884 -0.00000 0.00000 0.00000 0.00000 2.10884 A62 2.10133 0.00000 -0.00000 0.00000 -0.00000 2.10133 A63 2.07302 0.00000 0.00000 -0.00000 -0.00000 2.07302 A64 2.09050 0.00000 0.00000 -0.00000 0.00000 2.09050 A65 2.09906 -0.00000 -0.00000 0.00000 -0.00000 2.09906 A66 2.09362 0.00000 0.00000 -0.00000 0.00000 2.09362 A67 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A68 2.09401 -0.00000 0.00000 0.00000 0.00000 2.09401 A69 2.09561 -0.00000 -0.00000 -0.00000 -0.00000 2.09561 A70 2.09054 -0.00000 0.00000 -0.00000 -0.00000 2.09054 A71 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A72 2.09943 -0.00000 -0.00000 0.00000 -0.00000 2.09943 A73 2.10875 -0.00000 0.00000 0.00000 0.00000 2.10875 A74 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A75 2.09840 0.00000 -0.00000 -0.00000 -0.00000 2.09840 A76 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 A77 3.14190 -0.00000 -0.00000 0.00000 -0.00000 3.14190 D1 0.00965 -0.00000 -0.00000 0.00000 -0.00000 0.00965 D2 3.12617 0.00000 -0.00000 0.00000 -0.00000 3.12617 D3 -0.00834 0.00000 0.00000 -0.00000 0.00000 -0.00834 D4 3.13918 -0.00000 -0.00000 -0.00000 -0.00000 3.13917 D5 -0.81250 0.00000 -0.00000 0.00000 -0.00000 -0.81250 D6 1.73711 0.00000 -0.00000 0.00000 -0.00000 1.73711 D7 2.95829 0.00000 -0.00000 0.00000 -0.00000 2.95829 D8 -0.00830 -0.00000 0.00000 -0.00000 0.00000 -0.00830 D9 3.13388 -0.00000 -0.00000 -0.00000 -0.00000 3.13388 D10 0.00790 0.00000 -0.00000 0.00000 -0.00000 0.00790 D11 -3.13075 0.00000 0.00000 0.00000 0.00000 -3.13075 D12 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D13 3.12682 -0.00000 0.00000 -0.00000 0.00000 3.12682 D14 0.00520 0.00000 0.00000 -0.00000 0.00000 0.00520 D15 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 D16 -0.00531 0.00000 0.00000 -0.00000 0.00000 -0.00531 D17 3.13347 -0.00000 -0.00000 -0.00000 -0.00000 3.13347 D18 -3.12995 0.00000 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0.00000 0.00000 0.00000 2.75805 D74 -0.24238 -0.00000 0.00000 0.00000 0.00000 -0.24238 D75 -0.09832 0.00000 0.00002 -0.00001 0.00001 -0.09831 D76 3.01675 0.00000 0.00002 -0.00001 0.00001 3.01676 D77 1.23907 0.00000 0.00001 -0.00001 0.00001 1.23907 D78 -1.92905 0.00000 0.00001 -0.00001 0.00001 -1.92904 D79 -2.69403 0.00000 0.00001 -0.00001 0.00001 -2.69402 D80 0.42105 0.00000 0.00001 -0.00001 0.00001 0.42105 D81 0.00583 -0.00000 -0.00000 0.00000 -0.00000 0.00583 D82 -3.13555 -0.00000 -0.00000 0.00000 -0.00000 -3.13555 D83 3.14085 0.00000 0.00000 0.00000 0.00000 3.14086 D84 -0.00052 -0.00000 0.00000 0.00000 0.00000 -0.00052 D85 -3.13424 0.00000 0.00002 0.00001 0.00003 -3.13420 D86 0.00736 0.00000 0.00003 0.00001 0.00003 0.00740 D87 0.00713 0.00000 0.00003 0.00001 0.00003 0.00717 D88 -3.13445 0.00000 0.00003 0.00001 0.00004 -3.13442 D89 -3.14120 0.00000 0.00000 -0.00000 0.00000 -3.14119 D90 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D91 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D92 -3.14060 -0.00000 0.00000 0.00000 0.00000 -3.14060 D93 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D94 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 D95 -0.00008 -0.00000 -0.00000 -0.00000 -0.00000 -0.00008 D96 -3.14157 0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D97 -0.00041 0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D98 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 D99 3.14059 0.00000 -0.00000 -0.00000 -0.00000 3.14059 D100 -0.00064 0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14115 -0.00000 -0.00000 0.00000 -0.00000 -3.14116 D103 3.14134 0.00000 -0.00000 -0.00000 -0.00000 3.14134 D104 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D105 0.00020 0.00000 0.00000 -0.00000 0.00000 0.00020 D106 3.14155 -0.00000 0.00000 -0.00000 0.00000 3.14155 D107 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14147 D108 -0.00037 0.00000 0.00000 -0.00000 0.00000 -0.00037 D109 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D110 3.14128 -0.00000 -0.00000 0.00000 -0.00000 3.14128 D111 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D112 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.290596D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.719758 5.281706 7.311780 2 9 0 -1.128778 7.884166 3.769940 3 9 0 3.828345 9.716998 3.940571 4 8 0 3.138027 5.679895 4.877278 5 1 0 3.379433 5.430002 3.959350 6 7 0 5.331470 7.395631 0.972582 7 7 0 4.505922 5.995407 2.525117 8 7 0 5.001348 7.111096 3.113200 9 7 0 2.013779 7.548699 8.470634 10 7 0 -0.436331 9.368642 15.443573 11 6 0 4.724175 6.216554 1.243102 12 6 0 5.483692 7.931687 2.170242 13 6 0 4.931722 7.264505 4.557003 14 6 0 3.526725 6.991188 5.057117 15 6 0 2.378581 8.046071 4.916251 16 6 0 1.041239 7.522778 4.559576 17 6 0 0.086282 8.351861 4.104516 18 6 0 0.279108 9.783051 4.201033 19 6 0 1.554888 10.216798 4.184863 20 6 0 2.587692 9.397972 4.378457 21 6 0 3.032905 7.619437 6.288956 22 6 0 2.283409 6.931343 7.359953 23 6 0 1.079201 5.486011 8.889673 24 6 0 1.328088 6.745125 9.354869 25 6 0 0.941327 7.293277 10.668017 26 6 0 0.251682 6.520051 11.608603 27 6 0 -0.104802 7.048504 12.836296 28 6 0 0.226603 8.371408 13.145613 29 6 0 0.915476 9.153911 12.215123 30 6 0 1.266883 8.614871 10.989465 31 6 0 -0.140305 8.923361 14.417047 32 1 0 4.435322 5.502904 0.484884 33 1 0 5.925227 8.890714 2.397075 34 1 0 0.835677 6.468170 4.681426 35 1 0 -0.580300 10.402375 4.451542 36 1 0 3.638380 8.424937 6.690562 37 1 0 0.566365 4.672221 9.379682 38 1 0 -0.012464 5.492817 11.386277 39 1 0 -0.638849 6.441513 13.557984 40 1 0 1.172130 10.179216 12.455193 41 1 0 1.800362 9.214602 10.263102 42 1 0 5.272303 8.263595 4.809160 43 1 0 5.593303 6.530929 5.024317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.237517 0.000000 3 F 5.956761 5.287859 0.000000 4 O 2.845496 4.928553 4.201447 0.000000 5 H 3.743702 5.136415 4.310477 0.981486 0.000000 6 N 7.595958 7.056818 4.056734 4.795997 4.073687 7 N 5.584284 6.071807 4.038918 2.739223 1.909368 8 N 5.634144 6.213484 2.975097 2.938073 2.484483 9 N 2.562937 5.664338 5.340004 4.203400 5.167743 10 N 9.352957 11.787996 12.273054 11.748595 12.726363 11 C 6.835885 6.589605 4.509097 4.001388 3.131294 12 C 6.901088 6.803385 3.010244 4.230928 3.726559 13 C 4.673007 6.142728 2.759013 2.414726 2.476326 14 C 3.357226 4.912020 2.961029 1.379463 1.914181 15 C 3.716762 3.693482 2.417801 2.485371 2.959930 16 C 3.613505 2.337327 3.600796 2.809568 3.194861 17 C 4.730818 1.344266 3.986667 4.129130 4.404904 18 C 5.658120 2.402863 3.559394 5.046445 5.349716 19 C 5.844649 3.579859 2.340532 4.854818 5.127693 20 C 5.128483 4.058824 1.353788 3.791542 4.067837 21 C 2.869758 4.871871 3.247676 2.401189 3.215707 22 C 1.743940 5.043717 4.673208 2.908637 3.875486 23 C 1.715167 6.069430 7.067719 4.513942 5.440799 24 C 2.543464 6.206854 6.663178 4.945647 5.920236 25 C 3.989573 7.226199 7.711538 6.400090 7.377152 26 C 4.706530 8.075341 9.044983 7.372082 8.335593 27 C 6.080367 9.162187 10.085854 8.702586 9.672622 28 C 6.768262 9.485658 9.975769 9.169842 10.147888 29 C 6.299493 8.781363 8.790340 8.417392 9.385967 30 C 4.984019 7.641640 7.580414 7.033783 8.001798 31 C 8.197944 10.743272 11.231055 10.595977 11.573916 32 H 7.350492 6.886305 5.483501 4.583385 3.632097 33 H 7.407107 7.256506 2.731673 4.922321 4.571466 34 H 3.017956 2.587457 4.478818 2.441424 2.840753 35 H 6.300196 2.665855 4.490766 6.025697 6.375439 36 H 3.734557 5.616784 3.044333 3.327703 4.061553 37 H 2.444996 6.682762 8.103963 5.282092 6.153664 38 H 4.432458 8.060601 9.382647 7.233786 8.165057 39 H 6.776669 9.905912 11.098615 9.497343 10.454833 40 H 7.123215 9.273352 8.931288 9.029587 9.980309 41 H 4.917770 7.246453 6.658793 6.579560 7.520237 42 H 5.270233 6.495982 2.225274 3.351907 3.512035 43 H 4.668769 6.970731 3.800082 2.602741 2.692103 6 7 8 9 10 6 N 0.000000 7 N 2.247781 0.000000 8 N 2.184533 1.355009 0.000000 9 N 8.200688 6.631189 6.149729 0.000000 10 N 15.702544 14.236961 13.663929 7.611643 0.000000 11 C 1.353592 1.319130 2.091482 7.833140 15.434372 12 C 1.320954 2.197988 1.339849 7.202910 14.604548 13 C 3.609026 2.433203 1.453599 4.889955 12.319122 14 C 4.483760 2.891614 2.442889 3.775172 11.368226 15 C 4.969422 3.801095 3.317240 3.607506 10.977132 16 C 5.593637 4.298362 4.236030 4.030246 11.137855 17 C 6.183477 5.251723 5.165277 4.839763 11.396542 18 C 6.453606 5.917845 5.533739 5.121612 11.272901 19 C 5.704411 5.411423 4.761506 5.069237 11.464853 20 C 4.810164 4.323416 3.557586 4.527152 11.470935 21 C 5.796320 4.355885 3.770756 2.409013 9.944965 22 C 7.092584 5.402886 5.045237 1.299015 8.870306 23 C 9.187425 7.246342 7.168806 2.302978 7.766934 24 C 9.311980 7.570087 7.251566 1.377597 6.860636 25 C 10.643556 8.983186 8.578591 2.458431 5.386187 26 C 11.819299 10.044079 9.750925 3.742987 4.826471 27 C 13.054550 11.344083 10.982500 4.878277 3.505830 28 C 13.236106 11.694139 11.181945 5.072108 2.591250 29 C 12.206035 10.805724 10.183931 4.219499 3.506619 30 C 10.878665 9.433883 8.845514 2.835328 4.827855 31 C 14.595476 13.098791 12.549815 6.472218 1.157437 32 H 2.150196 2.100023 3.132844 8.591935 16.199978 33 H 2.148721 3.227014 2.129184 7.347690 14.522704 34 H 5.901513 4.282974 4.497277 4.112610 11.218491 35 H 7.489505 7.000152 6.616530 5.570082 11.041470 36 H 6.051556 4.899610 4.047392 2.564327 9.700981 37 H 10.040046 8.015984 8.055184 3.345968 7.735150 38 H 11.858473 9.959346 9.808208 4.102839 5.627018 39 H 13.962357 12.181619 11.889226 5.843238 3.487770 40 H 12.525925 11.279398 10.552208 4.848165 3.489211 41 H 10.104017 8.806798 8.111236 2.456364 5.644802 42 H 3.933979 3.308907 2.068321 4.953327 12.120246 43 H 4.151244 2.777622 2.083117 5.072076 12.368104 11 12 13 14 15 11 C 0.000000 12 C 2.092400 0.000000 13 C 3.481842 2.538983 0.000000 14 C 4.071935 3.612244 1.516190 0.000000 15 C 4.726624 4.146729 2.694148 1.565521 0.000000 16 C 5.125353 5.060782 3.899047 2.589938 1.479709 17 C 5.852972 5.748913 4.986520 3.820410 2.450930 18 C 6.420893 5.885520 5.302509 4.367424 2.817165 19 C 5.890695 4.971512 4.500837 3.879888 2.434225 20 C 4.951408 3.925942 3.174593 2.671137 1.469893 21 C 5.503555 4.802880 2.594444 1.468326 1.579391 22 C 6.624510 6.178640 3.870540 2.617722 2.687630 23 C 8.502328 8.398311 6.064403 4.790033 4.902079 24 C 8.809856 8.384261 6.022910 4.833759 4.743134 25 C 10.212654 9.656750 7.298531 6.185284 5.976220 26 C 11.293313 10.883442 8.496001 7.339608 7.186099 27 C 12.586235 12.073773 9.693293 8.585273 8.359991 28 C 12.905089 12.177401 9.855333 8.844183 8.512300 29 C 11.979963 11.102345 8.851377 7.920419 7.526055 30 C 10.615855 9.799332 7.525363 6.552556 6.200268 31 C 14.301846 13.512845 11.211499 10.236635 9.868107 32 H 1.080568 3.136638 4.464505 4.893450 5.507713 33 H 3.150447 1.079879 2.880434 4.054236 4.431519 34 H 5.196710 5.481968 4.174591 2.767025 2.219339 35 H 7.480149 6.934019 6.343479 5.373134 3.810918 36 H 5.977519 4.907318 2.751620 2.176292 2.208803 37 H 9.266946 9.315592 7.002464 5.729390 5.881259 38 H 11.218001 11.004141 8.615267 7.404677 7.355096 39 H 13.433874 13.014868 10.617261 9.482557 9.292957 40 H 12.410910 11.376342 9.220166 8.392804 7.927261 41 H 9.944716 8.983717 6.794693 5.918292 5.503509 42 H 4.148204 2.668096 1.085247 2.174292 2.903862 43 H 3.892532 3.181177 1.092797 2.117466 3.555527 16 17 18 19 20 16 C 0.000000 17 C 1.344024 0.000000 18 C 2.412100 1.447342 0.000000 19 C 2.768029 2.375131 1.347594 0.000000 20 C 2.437350 2.725150 2.347194 1.332155 0.000000 21 C 2.639476 3.740430 4.077259 3.654863 2.647906 22 C 3.120079 4.176495 4.704065 4.626678 3.881516 23 C 4.785353 5.665396 6.409995 6.688935 6.158738 24 C 4.866401 5.629378 6.073827 6.231605 5.778311 25 C 6.113567 6.703078 6.961278 7.138257 6.833654 26 C 7.163634 7.726203 8.094444 8.395010 8.124924 27 C 8.369137 8.830586 9.066031 9.361621 9.181752 28 C 8.666247 9.042207 9.055441 9.244719 9.137374 29 C 7.828398 8.192240 8.063896 8.125493 8.016807 30 C 6.525876 6.990388 6.958675 6.996550 6.786988 31 C 10.026336 10.330840 10.260698 10.451997 10.413477 32 H 5.674751 6.335017 7.028764 6.648875 5.809062 33 H 5.513710 6.107290 5.994095 4.904544 3.914374 34 H 1.081342 2.107774 3.395435 3.849162 3.427111 35 H 3.306529 2.183887 1.088531 2.159764 3.324204 36 H 3.478525 4.394357 4.396241 3.718902 2.719665 37 H 5.620018 6.449621 7.281587 7.661961 7.171523 38 H 7.199644 7.823549 8.373700 8.754024 8.433302 39 H 9.217548 9.671779 9.978029 10.340244 10.169314 40 H 8.331540 8.616966 8.311774 8.279267 8.236979 41 H 5.997395 6.450626 6.275829 6.165196 5.939913 42 H 4.302675 5.234418 5.254575 4.245460 2.946092 43 H 4.681991 5.872744 6.284486 5.531647 4.203662 21 22 23 24 25 21 C 0.000000 22 C 1.477245 0.000000 23 C 3.890012 2.424695 0.000000 24 C 3.615335 2.219686 1.365181 0.000000 25 C 4.863873 3.588240 2.539238 1.474589 0.000000 26 C 6.102663 4.727378 3.024336 2.507713 1.399354 27 C 7.282777 5.975585 4.406709 3.776976 2.419863 28 C 7.446781 6.306988 5.212049 4.269403 2.794938 29 C 6.477467 5.512143 4.953677 3.762120 2.419951 30 C 5.119034 4.128068 3.772813 2.484270 1.398544 31 C 8.822434 7.723024 6.622268 5.703204 4.228750 32 H 6.335119 7.344232 9.050100 9.480224 10.913736 33 H 5.012824 6.460040 8.788048 8.610931 9.787724 34 H 2.955905 3.079767 4.328196 4.707467 6.044107 35 H 4.916918 5.357961 6.827999 6.407810 7.115223 36 H 1.084766 2.124817 4.474680 3.906116 4.937093 37 H 4.931784 3.482985 1.079520 2.208567 2.944544 38 H 6.307097 4.853007 2.724850 2.737147 2.160387 39 H 8.228491 6.869871 5.065354 4.650505 3.402113 40 H 6.930904 6.143703 5.894721 4.629180 3.402339 41 H 4.456182 3.724900 4.038411 2.673246 2.143218 42 H 2.760370 4.149088 6.476702 6.206936 7.350175 43 H 3.056109 4.070740 6.034066 6.082074 7.353462 26 27 28 29 30 26 C 0.000000 27 C 1.383320 0.000000 28 C 2.406356 1.398421 0.000000 29 C 2.783111 2.420654 1.397380 0.000000 30 C 2.408784 2.783130 2.406332 1.384301 0.000000 31 C 3.717110 2.452574 1.433813 2.452814 3.718019 32 H 11.927890 13.249868 13.646820 12.779580 11.404804 33 H 11.075261 12.195586 12.176825 11.025468 9.777802 34 H 6.951944 8.229411 8.696881 7.998510 6.677246 35 H 8.184630 9.043155 8.964529 8.004323 7.025076 36 H 6.267809 7.326392 7.301422 6.202127 4.913312 37 H 2.912317 4.247984 5.289769 5.314805 4.315857 38 H 1.083703 2.128672 3.382115 3.866739 3.397265 39 H 2.144598 1.083733 2.154889 3.402397 3.866858 40 H 3.866966 3.402522 2.153804 1.083861 2.145812 41 H 3.386648 3.865612 3.390658 2.144083 1.082533 42 H 8.630123 9.737794 9.745110 8.638455 7.373124 43 H 8.478553 9.683146 9.906780 8.970496 7.657918 31 32 33 34 35 31 C 0.000000 32 H 15.057923 0.000000 33 H 13.463709 4.165759 0.000000 34 H 10.087756 5.612499 6.081981 0.000000 35 H 10.084264 8.055783 6.987691 4.187577 0.000000 36 H 8.615419 6.905348 4.886783 3.964934 5.169210 37 H 6.629225 9.735312 9.760629 5.037020 7.644349 38 H 4.579360 11.773838 11.296354 6.828300 8.515676 39 H 2.673219 14.054684 13.177692 8.998235 9.930717 40 H 2.673674 13.259133 11.199013 8.620702 8.196294 41 H 4.594156 10.785790 8.887845 6.295126 6.391603 42 H 11.047313 5.198203 2.576381 4.787851 6.241413 43 H 11.261499 4.796270 3.546993 4.770379 7.309551 36 37 38 39 40 36 H 0.000000 37 H 5.545405 0.000000 38 H 6.631419 2.243846 0.000000 39 H 8.330074 4.694800 2.451264 0.000000 40 H 6.510825 6.336617 4.950574 4.297233 0.000000 41 H 4.094499 4.789196 4.289468 4.949345 2.475968 42 H 2.497081 7.478870 8.880566 10.714646 8.884979 43 H 3.191452 6.906092 8.542648 10.567459 9.384811 41 42 43 41 H 0.000000 42 H 6.534851 0.000000 43 H 7.002384 1.775237 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3198146 0.0637398 0.0616083 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.1204474538 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-980.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= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3054. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1948 67. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3054. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3310 318. Error on total polarization charges = 0.00951 SCF Done: E(RCAM-B3LYP) = -1754.11767142 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 -0.000001063 0.000000105 -0.000000464 2 9 0.000000594 0.000001969 -0.000000441 3 9 0.000001368 -0.000000189 0.000000600 4 8 -0.000000504 -0.000000036 -0.000000199 5 1 -0.000000479 0.000000003 -0.000000177 6 7 0.000000813 -0.000000356 0.000000461 7 7 -0.000000078 -0.000000291 0.000000037 8 7 0.000000348 -0.000000525 0.000000418 9 7 -0.000000273 -0.000000203 -0.000000042 10 7 -0.000000532 -0.000000383 -0.000000115 11 6 0.000000270 -0.000000066 0.000000130 12 6 0.000000945 -0.000000621 0.000000483 13 6 0.000000232 -0.000000755 0.000000427 14 6 -0.000000019 -0.000000377 0.000000069 15 6 0.000000535 0.000000276 0.000000184 16 6 0.000000351 0.000000898 -0.000000181 17 6 0.000000745 0.000001364 -0.000000201 18 6 0.000001346 0.000001316 0.000000108 19 6 0.000001473 0.000000799 0.000000334 20 6 0.000001242 0.000000207 0.000000402 21 6 0.000000084 -0.000000241 0.000000089 22 6 -0.000000317 -0.000000127 -0.000000083 23 6 -0.000001178 0.000000123 -0.000000540 24 6 -0.000000737 -0.000000063 -0.000000272 25 6 -0.000000694 -0.000000129 -0.000000231 26 6 -0.000001161 -0.000000001 -0.000000486 27 6 -0.000001146 -0.000000045 -0.000000426 28 6 -0.000000618 -0.000000270 -0.000000175 29 6 -0.000000125 -0.000000370 0.000000097 30 6 -0.000000181 -0.000000344 0.000000040 31 6 -0.000000572 -0.000000300 -0.000000082 32 1 0.000000076 0.000000150 -0.000000007 33 1 0.000001242 -0.000000825 0.000000820 34 1 -0.000000151 0.000000969 -0.000000399 35 1 0.000001605 0.000001601 0.000000081 36 1 0.000000394 -0.000000603 0.000000386 37 1 -0.000001643 0.000000252 -0.000000750 38 1 -0.000001607 0.000000160 -0.000000708 39 1 -0.000001525 0.000000056 -0.000000637 40 1 0.000000283 -0.000000554 0.000000308 41 1 0.000000208 -0.000000433 0.000000231 42 1 0.000000595 -0.000000986 0.000000580 43 1 -0.000000146 -0.000001158 0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001969 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 0.000000109 RMS 0.000000024 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 56 DE= -2.32D-11 DEPred=-1.29D-11 R= 1.80D+00 Trust test= 1.80D+00 RLast= 7.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00083 0.00219 0.00284 0.00405 0.01010 Eigenvalues --- 0.01258 0.01474 0.01533 0.01579 0.01819 Eigenvalues --- 0.01857 0.01918 0.01989 0.02064 0.02104 Eigenvalues --- 0.02122 0.02160 0.02172 0.02179 0.02210 Eigenvalues --- 0.02220 0.02234 0.02244 0.02259 0.02414 Eigenvalues --- 0.02443 0.02528 0.02591 0.02614 0.02670 Eigenvalues --- 0.02894 0.03713 0.04056 0.05315 0.05659 Eigenvalues --- 0.05722 0.05887 0.06597 0.06669 0.07524 Eigenvalues --- 0.08316 0.08520 0.09209 0.10348 0.12512 Eigenvalues --- 0.13058 0.14897 0.15765 0.15877 0.15981 Eigenvalues --- 0.16001 0.16004 0.16011 0.16030 0.16154 Eigenvalues --- 0.16686 0.17741 0.19876 0.20334 0.21123 Eigenvalues --- 0.22045 0.22453 0.22880 0.22938 0.23996 Eigenvalues --- 0.24086 0.24300 0.24349 0.24646 0.24998 Eigenvalues --- 0.25216 0.25849 0.26079 0.27255 0.27950 Eigenvalues --- 0.29154 0.30118 0.30809 0.32021 0.32583 Eigenvalues --- 0.33263 0.34044 0.34411 0.35006 0.35102 Eigenvalues --- 0.35295 0.35343 0.35422 0.35435 0.35475 Eigenvalues --- 0.35566 0.35628 0.35757 0.35853 0.35929 Eigenvalues --- 0.36018 0.36203 0.36931 0.40597 0.42341 Eigenvalues --- 0.42757 0.44295 0.44528 0.46078 0.46519 Eigenvalues --- 0.46892 0.48019 0.48383 0.49535 0.50208 Eigenvalues --- 0.51016 0.51405 0.52543 0.52916 0.53589 Eigenvalues --- 0.55331 0.56480 0.57249 0.59019 0.60952 Eigenvalues --- 0.65019 0.67535 1.33385 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.37905119D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 8.26504816D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004473 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29557 0.00000 0.00000 0.00000 0.00000 3.29557 R2 3.24120 -0.00000 0.00000 -0.00000 -0.00000 3.24120 R3 2.54029 0.00000 0.00000 -0.00000 -0.00000 2.54029 R4 2.55829 0.00000 0.00000 -0.00000 -0.00000 2.55829 R5 1.85474 -0.00000 0.00000 -0.00000 -0.00000 1.85474 R6 2.60681 -0.00000 0.00000 -0.00000 -0.00000 2.60681 R7 2.55792 -0.00000 0.00000 0.00000 0.00000 2.55792 R8 2.49624 -0.00000 0.00000 -0.00000 -0.00000 2.49624 R9 2.56060 0.00000 0.00000 -0.00000 -0.00000 2.56060 R10 2.49279 0.00000 0.00000 -0.00000 -0.00000 2.49279 R11 2.53195 0.00000 0.00000 0.00000 0.00000 2.53195 R12 2.74690 0.00000 0.00000 0.00000 0.00000 2.74691 R13 2.45478 -0.00000 0.00000 -0.00000 -0.00000 2.45478 R14 2.60328 -0.00000 0.00000 0.00000 0.00000 2.60328 R15 2.18724 -0.00000 0.00000 0.00000 0.00000 2.18724 R16 2.04198 -0.00000 0.00000 -0.00000 -0.00000 2.04198 R17 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R18 2.86518 0.00000 0.00000 0.00000 0.00000 2.86518 R19 2.05082 -0.00000 0.00000 0.00000 0.00000 2.05082 R20 2.06509 0.00000 0.00000 0.00000 0.00000 2.06509 R21 2.95841 0.00000 0.00000 -0.00000 -0.00000 2.95841 R22 2.77473 0.00000 0.00000 0.00000 0.00000 2.77473 R23 2.79624 0.00000 0.00000 0.00000 0.00000 2.79625 R24 2.77770 0.00000 0.00000 0.00000 0.00000 2.77770 R25 2.98462 -0.00000 0.00000 -0.00000 -0.00000 2.98461 R26 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73508 0.00000 0.00000 0.00000 0.00000 2.73508 R29 2.54658 0.00000 0.00000 -0.00000 -0.00000 2.54658 R30 2.05703 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R31 2.51741 0.00000 0.00000 -0.00000 -0.00000 2.51741 R32 2.79159 -0.00000 0.00000 0.00000 0.00000 2.79159 R33 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R34 2.57982 0.00000 0.00000 -0.00000 -0.00000 2.57982 R35 2.04000 0.00000 0.00000 -0.00000 -0.00000 2.04000 R36 2.78657 0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R38 2.64287 -0.00000 0.00000 -0.00000 -0.00000 2.64287 R39 2.61410 0.00000 0.00000 0.00000 0.00000 2.61410 R40 2.04790 0.00000 0.00000 -0.00000 -0.00000 2.04790 R41 2.64263 -0.00000 0.00000 0.00000 0.00000 2.64263 R42 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R43 2.64066 0.00000 0.00000 0.00000 0.00000 2.64066 R44 2.70951 0.00000 0.00000 -0.00000 -0.00000 2.70951 R45 2.61595 0.00000 0.00000 0.00000 0.00000 2.61595 R46 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R47 2.04569 0.00000 0.00000 -0.00000 -0.00000 2.04569 A1 1.55341 -0.00000 0.00000 -0.00000 -0.00000 1.55341 A2 1.86988 -0.00000 0.00000 -0.00000 -0.00000 1.86988 A3 1.79671 0.00000 0.00000 -0.00000 -0.00000 1.79670 A4 1.79596 -0.00000 0.00000 0.00000 0.00000 1.79596 A5 1.90759 -0.00000 0.00000 -0.00000 -0.00000 1.90759 A6 2.09493 0.00000 0.00000 0.00000 0.00000 2.09493 A7 2.28055 -0.00000 0.00000 -0.00000 -0.00000 2.28055 A8 1.95509 0.00000 0.00000 -0.00000 -0.00000 1.95509 A9 1.99818 0.00000 0.00000 -0.00000 -0.00000 1.99818 A10 2.15915 -0.00000 0.00000 0.00000 0.00000 2.15915 A11 2.12586 -0.00000 0.00000 -0.00000 -0.00000 2.12586 A12 1.92630 0.00000 0.00000 0.00000 0.00000 1.92630 A13 2.21175 0.00000 0.00000 0.00000 0.00000 2.21175 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93156 -0.00000 0.00000 0.00000 0.00000 1.93156 A16 1.88905 -0.00000 0.00000 -0.00000 -0.00000 1.88905 A17 1.90171 0.00000 0.00000 0.00000 0.00000 1.90171 A18 1.96073 0.00000 0.00000 -0.00000 -0.00000 1.96073 A19 1.87438 -0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.90566 -0.00000 0.00000 0.00000 0.00000 1.90566 A21 1.97085 -0.00000 0.00000 0.00000 0.00000 1.97085 A22 2.00660 -0.00000 0.00000 0.00000 0.00000 2.00660 A23 2.00571 0.00000 0.00000 0.00000 0.00000 2.00571 A24 2.12758 0.00000 0.00000 -0.00000 -0.00000 2.12758 A25 2.10743 0.00000 0.00000 -0.00000 -0.00000 2.10743 A26 2.03334 -0.00000 0.00000 -0.00000 -0.00000 2.03334 A27 2.15115 0.00000 0.00000 0.00000 0.00000 2.15115 A28 1.94512 -0.00000 0.00000 -0.00000 -0.00000 1.94512 A29 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A30 2.10307 0.00000 0.00000 0.00000 0.00000 2.10308 A31 2.10090 0.00000 0.00000 0.00000 0.00000 2.10090 A32 2.08237 -0.00000 0.00000 -0.00000 -0.00000 2.08237 A33 2.09983 -0.00000 0.00000 0.00000 0.00000 2.09983 A34 2.10817 -0.00000 0.00000 0.00000 0.00000 2.10817 A35 2.07266 0.00000 0.00000 -0.00000 -0.00000 2.07266 A36 2.08603 -0.00000 0.00000 -0.00000 -0.00000 2.08603 A37 2.03041 0.00000 0.00000 -0.00000 -0.00000 2.03041 A38 2.06322 -0.00000 0.00000 0.00000 0.00000 2.06322 A39 2.17374 0.00000 0.00000 0.00000 0.00000 2.17374 A40 2.13458 0.00000 0.00000 0.00000 0.00000 2.13458 A41 2.05494 0.00000 0.00000 0.00000 0.00000 2.05494 A42 2.11606 -0.00000 0.00000 0.00000 0.00000 2.11606 A43 2.10389 -0.00000 0.00000 -0.00000 -0.00000 2.10389 A44 2.18899 -0.00000 0.00000 -0.00000 -0.00000 2.18899 A45 2.02706 0.00000 0.00000 0.00000 0.00000 2.02706 A46 2.14808 -0.00000 0.00000 -0.00000 -0.00000 2.14808 A47 1.93096 0.00000 0.00000 0.00000 0.00000 1.93097 A48 1.93977 0.00000 0.00000 -0.00000 -0.00000 1.93977 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19514 0.00000 0.00000 -0.00000 -0.00000 2.19514 A51 2.09882 -0.00000 0.00000 0.00000 0.00000 2.09882 A52 1.93399 0.00000 0.00000 0.00000 0.00000 1.93399 A53 2.10042 -0.00000 0.00000 -0.00000 -0.00000 2.10042 A54 2.24876 -0.00000 0.00000 -0.00000 -0.00000 2.24876 A55 1.99327 -0.00000 0.00000 -0.00000 -0.00000 1.99327 A56 2.07751 0.00000 0.00000 -0.00000 -0.00000 2.07751 A57 2.21240 0.00000 0.00000 0.00000 0.00000 2.21240 A58 2.12049 0.00000 0.00000 0.00000 0.00000 2.12049 A59 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A60 2.07417 0.00000 0.00000 0.00000 0.00000 2.07417 A61 2.10884 -0.00000 0.00000 -0.00000 -0.00000 2.10884 A62 2.10133 -0.00000 0.00000 0.00000 0.00000 2.10133 A63 2.07302 0.00000 0.00000 -0.00000 -0.00000 2.07302 A64 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A65 2.09906 0.00000 0.00000 0.00000 0.00000 2.09906 A66 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A67 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A68 2.09401 -0.00000 0.00000 -0.00000 -0.00000 2.09401 A69 2.09561 -0.00000 0.00000 0.00000 0.00000 2.09561 A70 2.09054 -0.00000 0.00000 -0.00000 -0.00000 2.09054 A71 2.09321 0.00000 0.00000 -0.00000 -0.00000 2.09321 A72 2.09943 0.00000 0.00000 0.00000 0.00000 2.09943 A73 2.10875 0.00000 0.00000 0.00000 0.00000 2.10875 A74 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A75 2.09840 -0.00000 0.00000 0.00000 0.00000 2.09840 A76 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 A77 3.14190 -0.00000 0.00000 -0.00000 -0.00000 3.14190 D1 0.00965 0.00000 0.00000 0.00000 0.00000 0.00965 D2 3.12617 0.00000 0.00000 0.00000 0.00000 3.12618 D3 -0.00834 -0.00000 0.00000 0.00000 0.00000 -0.00834 D4 3.13917 -0.00000 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1.18465 D23 2.25056 0.00000 0.00000 0.00002 0.00002 2.25057 D24 0.09493 0.00000 0.00000 0.00002 0.00002 0.09495 D25 -1.97543 0.00000 0.00000 0.00002 0.00002 -1.97542 D26 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D27 -3.12616 -0.00000 0.00000 -0.00000 -0.00000 -3.12616 D28 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D29 -3.14033 0.00000 0.00000 -0.00000 -0.00000 -3.14033 D30 1.14774 0.00000 0.00000 -0.00000 -0.00000 1.14774 D31 -1.35553 0.00000 0.00000 -0.00000 -0.00000 -1.35553 D32 -2.66388 0.00000 0.00000 -0.00000 -0.00000 -2.66388 D33 -3.02174 0.00000 0.00000 -0.00000 -0.00000 -3.02174 D34 0.75818 0.00000 0.00000 -0.00000 -0.00000 0.75818 D35 -0.55017 0.00000 0.00000 -0.00000 -0.00000 -0.55017 D36 -0.92609 0.00000 0.00000 -0.00000 -0.00000 -0.92609 D37 2.85383 0.00000 0.00000 -0.00000 -0.00000 2.85382 D38 1.54548 0.00000 0.00000 -0.00000 -0.00000 1.54548 D39 -0.03978 0.00000 0.00000 0.00000 0.00000 -0.03978 D40 -2.56418 0.00000 0.00000 0.00000 0.00000 -2.56417 D41 2.45155 0.00000 0.00000 0.00000 0.00000 2.45156 D42 -0.07284 0.00000 0.00000 0.00001 0.00001 -0.07283 D43 0.09949 -0.00000 0.00000 -0.00000 -0.00000 0.09949 D44 2.67134 0.00000 0.00000 -0.00000 -0.00000 2.67134 D45 -2.35967 -0.00000 0.00000 -0.00000 -0.00000 -2.35967 D46 0.21218 0.00000 0.00000 -0.00000 -0.00000 0.21218 D47 -2.85956 -0.00000 0.00000 -0.00000 -0.00000 -2.85957 D48 0.29633 -0.00000 0.00000 -0.00000 -0.00000 0.29633 D49 -0.26482 -0.00000 0.00000 -0.00000 -0.00000 -0.26483 D50 2.89107 -0.00000 0.00000 -0.00000 -0.00000 2.89107 D51 2.31201 -0.00000 0.00000 -0.00000 -0.00000 2.31201 D52 -0.81528 0.00000 0.00000 -0.00000 -0.00000 -0.81528 D53 0.04439 -0.00000 0.00000 0.00000 0.00000 0.04439 D54 3.04965 -0.00000 0.00000 0.00000 0.00000 3.04965 D55 -2.50707 0.00000 0.00000 0.00001 0.00001 -2.50707 D56 0.49819 -0.00000 0.00000 0.00000 0.00000 0.49819 D57 1.20736 0.00000 0.00000 0.00001 0.00001 1.20737 D58 -2.07056 0.00000 0.00000 0.00000 0.00000 -2.07056 D59 -0.21056 -0.00000 0.00000 0.00000 0.00000 -0.21056 D60 -2.56404 -0.00000 0.00000 0.00000 0.00000 -2.56404 D61 2.31460 -0.00000 0.00000 0.00000 0.00000 2.31460 D62 -0.03889 -0.00000 0.00000 0.00000 0.00000 -0.03889 D63 3.13411 0.00000 0.00000 0.00000 0.00000 3.13411 D64 -0.20307 0.00000 0.00000 0.00000 0.00000 -0.20307 D65 -0.02193 0.00000 0.00000 -0.00000 -0.00000 -0.02193 D66 2.92408 -0.00000 0.00000 -0.00000 -0.00000 2.92408 D67 -2.84461 -0.00000 0.00000 0.00000 0.00000 -2.84461 D68 0.47833 -0.00000 0.00000 0.00000 0.00000 0.47833 D69 0.48858 0.00000 0.00000 0.00000 0.00000 0.48858 D70 -2.47167 0.00000 0.00000 0.00000 0.00000 -2.47167 D71 -0.26095 -0.00000 0.00000 -0.00000 -0.00000 -0.26095 D72 2.68648 -0.00000 0.00000 -0.00000 -0.00000 2.68648 D73 2.75805 -0.00000 0.00000 -0.00000 -0.00000 2.75805 D74 -0.24238 0.00000 0.00000 -0.00000 -0.00000 -0.24238 D75 -0.09831 0.00000 0.00000 0.00001 0.00001 -0.09830 D76 3.01676 0.00000 0.00000 0.00001 0.00001 3.01678 D77 1.23907 -0.00000 0.00000 0.00001 0.00001 1.23908 D78 -1.92904 0.00000 0.00000 0.00001 0.00001 -1.92903 D79 -2.69402 -0.00000 0.00000 0.00001 0.00001 -2.69401 D80 0.42105 0.00000 0.00000 0.00001 0.00001 0.42107 D81 0.00583 -0.00000 0.00000 -0.00000 -0.00000 0.00583 D82 -3.13555 -0.00000 0.00000 0.00000 0.00000 -3.13555 D83 3.14086 0.00000 0.00000 -0.00001 -0.00001 3.14085 D84 -0.00052 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D85 -3.13420 -0.00000 0.00000 -0.00008 -0.00008 -3.13428 D86 0.00740 -0.00000 0.00000 -0.00008 -0.00008 0.00732 D87 0.00717 -0.00000 0.00000 -0.00008 -0.00008 0.00709 D88 -3.13442 -0.00000 0.00000 -0.00008 -0.00008 -3.13450 D89 -3.14119 0.00000 0.00000 -0.00000 -0.00000 -3.14120 D90 0.00100 0.00000 0.00000 -0.00001 -0.00001 0.00100 D91 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 D92 -3.14060 -0.00000 0.00000 -0.00001 -0.00001 -3.14060 D93 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D94 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 D95 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00007 D96 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D97 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D98 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D99 3.14059 0.00000 0.00000 0.00001 0.00001 3.14060 D100 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D103 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D104 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D105 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D106 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D107 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D108 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D109 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D112 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 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 0.000045 0.000004 NO Predicted change in Energy=-1.332459D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.719799 5.281696 7.311795 2 9 0 -1.128788 7.884128 3.769974 3 9 0 3.828321 9.716998 3.940550 4 8 0 3.138045 5.679894 4.877279 5 1 0 3.379445 5.430005 3.959349 6 7 0 5.331467 7.395641 0.972572 7 7 0 4.505916 5.995422 2.525110 8 7 0 5.001345 7.111110 3.113191 9 7 0 2.013787 7.548700 8.470634 10 7 0 -0.436352 9.368654 15.443559 11 6 0 4.724168 6.216566 1.243094 12 6 0 5.483692 7.931698 2.170232 13 6 0 4.931724 7.264520 4.556995 14 6 0 3.526732 6.991190 5.057115 15 6 0 2.378580 8.046065 4.916255 16 6 0 1.041239 7.522760 4.559591 17 6 0 0.086271 8.351834 4.104538 18 6 0 0.279087 9.783026 4.201051 19 6 0 1.554863 10.216781 4.184869 20 6 0 2.587675 9.397965 4.378454 21 6 0 3.032915 7.619438 6.288956 22 6 0 2.283428 6.931341 7.359958 23 6 0 1.079235 5.486003 8.889684 24 6 0 1.328103 6.745124 9.354872 25 6 0 0.941332 7.293279 10.668015 26 6 0 0.251613 6.520079 11.608569 27 6 0 -0.104878 7.048535 12.836259 28 6 0 0.226594 8.371415 13.145605 29 6 0 0.915538 9.153893 12.215147 30 6 0 1.266952 8.614851 10.989492 31 6 0 -0.140321 8.923370 14.417036 32 1 0 4.435312 5.502916 0.484877 33 1 0 5.925230 8.890724 2.397064 34 1 0 0.835687 6.468150 4.681446 35 1 0 -0.580324 10.402343 4.451568 36 1 0 3.638387 8.424941 6.690559 37 1 0 0.566414 4.672207 9.379700 38 1 0 -0.012592 5.492866 11.386217 39 1 0 -0.638983 6.441565 13.557922 40 1 0 1.172244 10.179180 12.455239 41 1 0 1.800485 9.214561 10.263153 42 1 0 5.272297 8.263614 4.809147 43 1 0 5.593315 6.530951 5.024307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.237519 0.000000 3 F 5.956766 5.287857 0.000000 4 O 2.845497 4.928553 4.201446 0.000000 5 H 3.743703 5.136414 4.310470 0.981486 0.000000 6 N 7.595963 7.056838 4.056728 4.796001 4.073690 7 N 5.584282 6.071802 4.038902 2.739221 1.909365 8 N 5.634144 6.213490 2.975090 2.938073 2.484484 9 N 2.562937 5.664318 5.340010 4.203402 5.167745 10 N 9.352957 11.787955 12.273060 11.748597 12.726365 11 C 6.835887 6.589612 4.509083 4.001388 3.131294 12 C 6.901093 6.803405 3.010245 4.230932 3.726562 13 C 4.673005 6.142729 2.759013 2.414727 2.476327 14 C 3.357225 4.912020 2.961030 1.379462 1.914180 15 C 3.716765 3.693483 2.417802 2.485371 2.959928 16 C 3.613508 2.337327 3.600794 2.809569 3.194859 17 C 4.730820 1.344266 3.986665 4.129131 4.404902 18 C 5.658123 2.402863 3.559393 5.046446 5.349713 19 C 5.844651 3.579859 2.340532 4.854817 5.127689 20 C 5.128487 4.058824 1.353788 3.791542 4.067833 21 C 2.869758 4.871869 3.247682 2.401190 3.215707 22 C 1.743940 5.043710 4.673214 2.908639 3.875487 23 C 1.715167 6.069416 7.067724 4.513944 5.440800 24 C 2.543465 6.206830 6.663183 4.945649 5.920238 25 C 3.989573 7.226166 7.711544 6.400093 7.377154 26 C 4.706531 8.075253 9.044979 7.372087 8.335596 27 C 6.080368 9.162104 10.085851 8.702591 9.672626 28 C 6.768262 9.485619 9.975774 9.169844 10.147890 29 C 6.299492 8.781373 8.790355 8.417393 9.385967 30 C 4.984019 7.641660 7.580430 7.033783 8.001798 31 C 8.197944 10.743232 11.231061 10.595980 11.573918 32 H 7.350494 6.886308 5.483484 4.583385 3.632096 33 H 7.407112 7.256534 2.731685 4.922326 4.571469 34 H 3.017957 2.587458 4.478816 2.441424 2.840753 35 H 6.300198 2.665856 4.490766 6.025697 6.375437 36 H 3.734556 5.616783 3.044345 3.327704 4.061552 37 H 2.444996 6.682752 8.103968 5.282094 6.153666 38 H 4.432458 8.060471 9.382636 7.233793 8.165062 39 H 6.776669 9.905797 11.098608 9.497349 10.454837 40 H 7.123215 9.273394 8.931310 9.029586 9.980308 41 H 4.917769 7.246521 6.658819 6.579557 7.520235 42 H 5.270230 6.495982 2.225276 3.351907 3.512035 43 H 4.668766 6.970733 3.800082 2.602742 2.692107 6 7 8 9 10 6 N 0.000000 7 N 2.247781 0.000000 8 N 2.184533 1.355009 0.000000 9 N 8.200693 6.631187 6.149731 0.000000 10 N 15.702547 14.236961 13.663933 7.611643 0.000000 11 C 1.353592 1.319130 2.091482 7.833140 15.434372 12 C 1.320954 2.197988 1.339849 7.202916 14.604554 13 C 3.609027 2.433203 1.453600 4.889958 12.319128 14 C 4.483764 2.891610 2.442889 3.775173 11.368227 15 C 4.969430 3.801088 3.317240 3.607500 10.977122 16 C 5.593650 4.298356 4.236033 4.030233 11.137835 17 C 6.183494 5.251717 5.165281 4.839745 11.396511 18 C 6.453621 5.917838 5.533742 5.121595 11.272868 19 C 5.704422 5.411413 4.761505 5.069226 11.464832 20 C 4.810169 4.323405 3.557584 4.527148 11.470927 21 C 5.796323 4.355881 3.770756 2.409013 9.944965 22 C 7.092588 5.402884 5.045237 1.299015 8.870305 23 C 9.187429 7.246341 7.168808 2.302978 7.766934 24 C 9.311984 7.570086 7.251568 1.377597 6.860636 25 C 10.643561 8.983185 8.578594 2.458431 5.386187 26 C 11.819304 10.044082 9.750935 3.742987 4.826471 27 C 13.054555 11.344085 10.982509 4.878277 3.505830 28 C 13.236110 11.694138 11.181948 5.072107 2.591250 29 C 12.206038 10.805719 10.183928 4.219499 3.506619 30 C 10.878669 9.433878 8.845510 2.835328 4.827855 31 C 14.595480 13.098791 12.549819 6.472217 1.157438 32 H 2.150196 2.100022 3.132844 8.591934 16.199976 33 H 2.148722 3.227014 2.129184 7.347698 14.522713 34 H 5.901527 4.282970 4.497280 4.112597 11.218471 35 H 7.489522 7.000145 6.616532 5.570061 11.041427 36 H 6.051558 4.899607 4.047391 2.564330 9.700984 37 H 10.040051 8.015983 8.055185 3.345968 7.735150 38 H 11.858479 9.959352 9.808223 4.102839 5.627018 39 H 13.962362 12.181624 11.889239 5.843238 3.487770 40 H 12.525928 11.279392 10.552201 4.848164 3.489211 41 H 10.104019 8.806789 8.111225 2.456362 5.644803 42 H 3.933979 3.308907 2.068321 4.953330 12.120252 43 H 4.151241 2.777628 2.083117 5.072081 12.368115 11 12 13 14 15 11 C 0.000000 12 C 2.092400 0.000000 13 C 3.481842 2.538983 0.000000 14 C 4.071935 3.612249 1.516190 0.000000 15 C 4.726623 4.146739 2.694147 1.565521 0.000000 16 C 5.125355 5.060797 3.899048 2.589937 1.479709 17 C 5.852976 5.748931 4.986521 3.820410 2.450931 18 C 6.420895 5.885538 5.302509 4.367424 2.817165 19 C 5.890693 4.971526 4.500836 3.879887 2.434224 20 C 4.951402 3.925952 3.174592 2.671138 1.469893 21 C 5.503555 4.802885 2.594443 1.468326 1.579390 22 C 6.624510 6.178645 3.870540 2.617722 2.687628 23 C 8.502330 8.398316 6.064404 4.790033 4.902076 24 C 8.809857 8.384267 6.022913 4.833760 4.743128 25 C 10.212654 9.656756 7.298536 6.185285 5.976212 26 C 11.293314 10.883452 8.496019 7.339611 7.186076 27 C 12.586236 12.073783 9.693309 8.585276 8.359970 28 C 12.905089 12.177408 9.855339 8.844185 8.512291 29 C 11.979962 11.102347 8.851371 7.920418 7.526061 30 C 10.615855 9.799334 7.525355 6.552554 6.200277 31 C 14.301846 13.512851 11.211505 10.236636 9.868098 32 H 1.080568 3.136638 4.464506 4.893448 5.507709 33 H 3.150447 1.079879 2.880433 4.054244 4.431535 34 H 5.196715 5.481981 4.174591 2.767024 2.219340 35 H 7.480152 6.934037 6.343479 5.373133 3.810917 36 H 5.977518 4.907321 2.751618 2.176292 2.208804 37 H 9.266948 9.315596 7.002464 5.729390 5.881258 38 H 11.218003 11.004155 8.615294 7.404682 7.355061 39 H 13.433875 13.014881 10.617284 9.482562 9.292927 40 H 12.410910 11.376341 9.220152 8.392802 7.927276 41 H 9.944715 8.983714 6.794672 5.918288 5.503534 42 H 4.148203 2.668095 1.085247 2.174292 2.903859 43 H 3.892535 3.181172 1.092797 2.117466 3.555526 16 17 18 19 20 16 C 0.000000 17 C 1.344024 0.000000 18 C 2.412100 1.447343 0.000000 19 C 2.768028 2.375130 1.347594 0.000000 20 C 2.437350 2.725150 2.347195 1.332155 0.000000 21 C 2.639474 3.740428 4.077257 3.654862 2.647908 22 C 3.120074 4.176489 4.704060 4.626675 3.881516 23 C 4.785345 5.665385 6.409986 6.688929 6.158737 24 C 4.866387 5.629358 6.073809 6.231594 5.778307 25 C 6.113549 6.703051 6.961252 7.138240 6.833647 26 C 7.163586 7.726134 8.094374 8.394963 8.124899 27 C 8.369092 8.830520 9.065963 9.361575 9.181729 28 C 8.666227 9.042177 9.055410 9.244700 9.137366 29 C 7.828405 8.192249 8.063907 8.125505 8.016818 30 C 6.525889 6.990405 6.958695 6.996568 6.787002 31 C 10.026316 10.330809 10.260666 10.451976 10.413469 32 H 5.674751 6.335017 7.028762 6.648868 5.809054 33 H 5.513730 6.107316 5.994122 4.904568 3.914393 34 H 1.081342 2.107774 3.395435 3.849161 3.427110 35 H 3.306529 2.183887 1.088531 2.159764 3.324205 36 H 3.478525 4.394357 4.396241 3.718904 2.719669 37 H 5.620014 6.449614 7.281581 7.661958 7.171524 38 H 7.199572 7.823447 8.373599 8.753954 8.433264 39 H 9.217487 9.671689 9.977937 10.340181 10.169280 40 H 8.331566 8.617003 8.311816 8.279302 8.237002 41 H 5.997438 6.450687 6.275897 6.165251 5.939948 42 H 4.302674 5.234417 5.254573 4.245457 2.946089 43 H 4.681992 5.872745 6.284486 5.531646 4.203661 21 22 23 24 25 21 C 0.000000 22 C 1.477245 0.000000 23 C 3.890013 2.424695 0.000000 24 C 3.615335 2.219686 1.365181 0.000000 25 C 4.863873 3.588240 2.539237 1.474589 0.000000 26 C 6.102664 4.727379 3.024336 2.507713 1.399354 27 C 7.282778 5.975585 4.406709 3.776976 2.419863 28 C 7.446781 6.306988 5.212049 4.269403 2.794938 29 C 6.477466 5.512143 4.953677 3.762120 2.419951 30 C 5.119034 4.128068 3.772813 2.484270 1.398544 31 C 8.822435 7.723024 6.622268 5.703204 4.228750 32 H 6.335117 7.344231 9.050101 9.480223 10.913734 33 H 5.012831 6.460048 8.788055 8.610939 9.787732 34 H 2.955903 3.079761 4.328187 4.707452 6.044089 35 H 4.916915 5.357953 6.827987 6.407787 7.115190 36 H 1.084766 2.124817 4.474681 3.906118 4.937096 37 H 4.931784 3.482984 1.079520 2.208567 2.944544 38 H 6.307098 4.853007 2.724850 2.737147 2.160387 39 H 8.228492 6.869871 5.065354 4.650505 3.402113 40 H 6.930904 6.143703 5.894721 4.629180 3.402339 41 H 4.456180 3.724899 4.038411 2.673245 2.143218 42 H 2.760367 4.149087 6.476703 6.206939 7.350180 43 H 3.056107 4.070741 6.034069 6.082080 7.353472 26 27 28 29 30 26 C 0.000000 27 C 1.383320 0.000000 28 C 2.406356 1.398421 0.000000 29 C 2.783112 2.420654 1.397380 0.000000 30 C 2.408784 2.783130 2.406332 1.384301 0.000000 31 C 3.717110 2.452574 1.433813 2.452814 3.718019 32 H 11.927886 13.249864 13.646817 12.779580 11.404804 33 H 11.075275 12.195600 12.176833 11.025471 9.777805 34 H 6.951897 8.229368 8.696862 7.998515 6.677256 35 H 8.184544 9.043071 8.964489 8.004335 7.025098 36 H 6.267819 7.326401 7.301425 6.202124 4.913307 37 H 2.912316 4.247984 5.289769 5.314805 4.315857 38 H 1.083703 2.128672 3.382115 3.866739 3.397265 39 H 2.144598 1.083733 2.154889 3.402397 3.866858 40 H 3.866966 3.402522 2.153804 1.083861 2.145812 41 H 3.386648 3.865612 3.390658 2.144083 1.082533 42 H 8.630140 9.737811 9.745115 8.638447 7.373114 43 H 8.478586 9.683176 9.906790 8.970485 7.657904 31 32 33 34 35 31 C 0.000000 32 H 15.057921 0.000000 33 H 13.463718 4.165759 0.000000 34 H 10.087736 5.612501 6.081999 0.000000 35 H 10.084221 8.055782 6.987718 4.187577 0.000000 36 H 8.615423 6.905347 4.886789 3.964933 5.169208 37 H 6.629225 9.735313 9.760635 5.037014 7.644341 38 H 4.579360 11.773834 11.296373 6.828229 8.515553 39 H 2.673219 14.054680 13.177709 8.998176 9.930603 40 H 2.673674 13.259133 11.199013 8.620724 8.196344 41 H 4.594156 10.785791 8.887843 6.295162 6.391682 42 H 11.047318 5.198202 2.576380 4.787850 6.241410 43 H 11.261511 4.796274 3.546984 4.770380 7.309550 36 37 38 39 40 36 H 0.000000 37 H 5.545404 0.000000 38 H 6.631433 2.243845 0.000000 39 H 8.330086 4.694800 2.451264 0.000000 40 H 6.510818 6.336617 4.950574 4.297233 0.000000 41 H 4.094485 4.789196 4.289468 4.949345 2.475968 42 H 2.497079 7.478870 8.880593 10.714670 8.884962 43 H 3.191449 6.906093 8.542700 10.567503 9.384786 41 42 43 41 H 0.000000 42 H 6.534826 0.000000 43 H 7.002345 1.775237 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3198152 0.0637398 0.0616084 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.1207964283 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-980.chk" B after Tr= 0.000072 -0.000052 0.000035 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2154. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2460 2428. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2154. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3039 2894. Error on total polarization charges = 0.00951 SCF Done: E(RCAM-B3LYP) = -1754.11767142 A.U. after 4 cycles NFock= 4 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 -0.000001051 0.000000195 -0.000000502 2 9 0.000000573 0.000001953 -0.000000461 3 9 0.000001212 -0.000000222 0.000000717 4 8 -0.000000585 -0.000000116 -0.000000049 5 1 -0.000000481 -0.000000078 -0.000000278 6 7 0.000000820 -0.000000320 0.000000413 7 7 0.000000043 -0.000000186 0.000000089 8 7 0.000000385 -0.000000544 0.000000213 9 7 -0.000000201 -0.000000242 -0.000000026 10 7 -0.000000435 -0.000000548 -0.000000450 11 6 0.000000220 -0.000000164 0.000000192 12 6 0.000000858 -0.000000633 0.000000760 13 6 0.000000217 -0.000000839 0.000000344 14 6 0.000000181 -0.000000142 0.000000042 15 6 0.000000414 0.000000288 -0.000000020 16 6 0.000000328 0.000000879 -0.000000146 17 6 0.000000757 0.000001455 -0.000000135 18 6 0.000001303 0.000001151 0.000000059 19 6 0.000001797 0.000000646 0.000000401 20 6 0.000001205 0.000000431 0.000000294 21 6 0.000000075 -0.000000356 0.000000310 22 6 -0.000000393 -0.000000134 -0.000000151 23 6 -0.000001246 0.000000122 -0.000000506 24 6 -0.000000754 -0.000000059 -0.000000294 25 6 -0.000000700 -0.000000118 -0.000000223 26 6 -0.000001204 0.000000032 -0.000000463 27 6 -0.000001079 0.000000002 -0.000000473 28 6 -0.000000626 -0.000000289 -0.000000141 29 6 -0.000000190 -0.000000451 0.000000089 30 6 -0.000000151 -0.000000330 0.000000059 31 6 -0.000000646 -0.000000124 0.000000214 32 1 0.000000076 0.000000153 -0.000000060 33 1 0.000001250 -0.000000838 0.000000752 34 1 -0.000000154 0.000000956 -0.000000408 35 1 0.000001549 0.000001691 0.000000096 36 1 0.000000388 -0.000000541 0.000000334 37 1 -0.000001611 0.000000234 -0.000000748 38 1 -0.000001551 0.000000119 -0.000000687 39 1 -0.000001483 0.000000023 -0.000000611 40 1 0.000000256 -0.000000519 0.000000291 41 1 0.000000168 -0.000000411 0.000000217 42 1 0.000000635 -0.000000970 0.000000602 43 1 -0.000000169 -0.000001157 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001953 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 0.000000417 RMS 0.000000050 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 57 DE= 3.96D-11 DEPred=-1.33D-11 R=-2.97D+00 Trust test=-2.97D+00 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00077 0.00232 0.00270 0.00407 0.01015 Eigenvalues --- 0.01264 0.01476 0.01538 0.01560 0.01818 Eigenvalues --- 0.01857 0.01917 0.01987 0.02065 0.02105 Eigenvalues --- 0.02122 0.02167 0.02176 0.02189 0.02210 Eigenvalues --- 0.02221 0.02234 0.02246 0.02254 0.02415 Eigenvalues --- 0.02444 0.02528 0.02585 0.02613 0.02674 Eigenvalues --- 0.02884 0.03712 0.04247 0.05314 0.05661 Eigenvalues --- 0.05725 0.05892 0.06612 0.06680 0.07529 Eigenvalues --- 0.08283 0.08534 0.09218 0.10350 0.12530 Eigenvalues --- 0.13058 0.15015 0.15752 0.15876 0.15989 Eigenvalues --- 0.16001 0.16005 0.16018 0.16031 0.16152 Eigenvalues --- 0.16667 0.17742 0.19874 0.20382 0.21114 Eigenvalues --- 0.22045 0.22423 0.22871 0.22941 0.23998 Eigenvalues --- 0.24090 0.24307 0.24362 0.24633 0.24998 Eigenvalues --- 0.25223 0.25863 0.26083 0.27247 0.27945 Eigenvalues --- 0.29183 0.30164 0.30776 0.31997 0.32564 Eigenvalues --- 0.33267 0.34054 0.34422 0.35011 0.35103 Eigenvalues --- 0.35314 0.35344 0.35422 0.35438 0.35475 Eigenvalues --- 0.35565 0.35635 0.35768 0.35851 0.35938 Eigenvalues --- 0.36022 0.36213 0.36942 0.40606 0.42339 Eigenvalues --- 0.42757 0.44370 0.44436 0.46088 0.46532 Eigenvalues --- 0.46906 0.48074 0.48402 0.49530 0.50205 Eigenvalues --- 0.51021 0.51415 0.52533 0.52953 0.53576 Eigenvalues --- 0.55443 0.56492 0.57201 0.59062 0.60910 Eigenvalues --- 0.65013 0.67569 1.35494 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-3.46162044D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32153 0.67847 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003151 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29557 -0.00000 -0.00000 0.00000 -0.00000 3.29557 R2 3.24120 -0.00000 0.00000 -0.00000 0.00000 3.24120 R3 2.54029 0.00000 0.00000 0.00000 0.00000 2.54029 R4 2.55829 -0.00000 0.00000 -0.00000 -0.00000 2.55829 R5 1.85474 0.00000 0.00000 0.00000 0.00000 1.85474 R6 2.60681 0.00000 0.00000 -0.00000 0.00000 2.60681 R7 2.55792 0.00000 -0.00000 0.00000 -0.00000 2.55792 R8 2.49624 0.00000 0.00000 0.00000 0.00000 2.49624 R9 2.56060 -0.00000 0.00000 -0.00000 -0.00000 2.56060 R10 2.49279 -0.00000 0.00000 -0.00000 0.00000 2.49279 R11 2.53195 -0.00000 -0.00000 -0.00000 -0.00000 2.53195 R12 2.74691 0.00000 -0.00000 0.00000 -0.00000 2.74691 R13 2.45478 -0.00000 0.00000 -0.00000 0.00000 2.45478 R14 2.60328 0.00000 -0.00000 0.00000 -0.00000 2.60328 R15 2.18724 -0.00000 -0.00000 -0.00000 -0.00000 2.18724 R16 2.04198 0.00000 0.00000 -0.00000 0.00000 2.04198 R17 2.04068 -0.00000 -0.00000 0.00000 -0.00000 2.04068 R18 2.86518 0.00000 -0.00000 0.00000 -0.00000 2.86518 R19 2.05082 0.00000 -0.00000 0.00000 0.00000 2.05082 R20 2.06509 0.00000 -0.00000 0.00000 0.00000 2.06509 R21 2.95841 0.00000 0.00000 0.00000 0.00000 2.95841 R22 2.77473 0.00000 -0.00000 0.00000 -0.00000 2.77473 R23 2.79625 0.00000 -0.00000 0.00000 -0.00000 2.79624 R24 2.77770 0.00000 -0.00000 0.00000 -0.00000 2.77770 R25 2.98461 0.00000 0.00000 -0.00000 0.00000 2.98461 R26 2.53984 0.00000 0.00000 -0.00000 0.00000 2.53984 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73508 -0.00000 -0.00000 0.00000 -0.00000 2.73508 R29 2.54658 0.00000 0.00000 -0.00000 0.00000 2.54658 R30 2.05702 0.00000 0.00000 0.00000 0.00000 2.05703 R31 2.51741 -0.00000 0.00000 -0.00000 0.00000 2.51741 R32 2.79159 -0.00000 -0.00000 0.00000 -0.00000 2.79159 R33 2.04991 0.00000 -0.00000 0.00000 0.00000 2.04991 R34 2.57982 0.00000 0.00000 -0.00000 0.00000 2.57982 R35 2.04000 0.00000 0.00000 0.00000 0.00000 2.04000 R36 2.78657 -0.00000 0.00000 -0.00000 0.00000 2.78657 R37 2.64440 -0.00000 0.00000 -0.00000 0.00000 2.64440 R38 2.64287 -0.00000 0.00000 -0.00000 -0.00000 2.64287 R39 2.61410 -0.00000 -0.00000 0.00000 -0.00000 2.61410 R40 2.04790 0.00000 0.00000 0.00000 0.00000 2.04790 R41 2.64263 -0.00000 -0.00000 -0.00000 -0.00000 2.64263 R42 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R43 2.64066 -0.00000 -0.00000 -0.00000 -0.00000 2.64066 R44 2.70951 -0.00000 0.00000 0.00000 0.00000 2.70951 R45 2.61595 -0.00000 -0.00000 0.00000 -0.00000 2.61595 R46 2.04820 0.00000 0.00000 -0.00000 0.00000 2.04820 R47 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 A1 1.55341 0.00000 0.00000 -0.00000 0.00000 1.55341 A2 1.86988 0.00000 0.00000 -0.00000 0.00000 1.86988 A3 1.79670 -0.00000 0.00000 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2.00660 -0.00000 -0.00000 0.00000 -0.00000 2.00660 A23 2.00571 -0.00000 -0.00000 0.00000 -0.00000 2.00571 A24 2.12758 0.00000 0.00000 -0.00000 0.00000 2.12758 A25 2.10743 0.00000 0.00000 -0.00000 0.00000 2.10743 A26 2.03334 -0.00000 0.00000 -0.00000 0.00000 2.03334 A27 2.15115 0.00000 -0.00000 0.00000 -0.00000 2.15115 A28 1.94512 0.00000 0.00000 -0.00000 0.00000 1.94512 A29 2.08105 -0.00000 0.00000 -0.00000 0.00000 2.08105 A30 2.10308 -0.00000 -0.00000 0.00000 -0.00000 2.10308 A31 2.10090 -0.00000 -0.00000 0.00000 -0.00000 2.10090 A32 2.08237 0.00000 0.00000 -0.00000 0.00000 2.08237 A33 2.09983 0.00000 -0.00000 -0.00000 -0.00000 2.09983 A34 2.10817 0.00000 -0.00000 0.00000 -0.00000 2.10817 A35 2.07266 0.00000 0.00000 0.00000 0.00000 2.07266 A36 2.08603 -0.00000 0.00000 -0.00000 0.00000 2.08603 A37 2.03041 0.00000 0.00000 -0.00000 0.00000 2.03041 A38 2.06322 0.00000 -0.00000 0.00000 0.00000 2.06322 A39 2.17374 -0.00000 -0.00000 -0.00000 -0.00000 2.17374 A40 2.13458 0.00000 -0.00000 0.00000 -0.00000 2.13458 A41 2.05494 0.00000 -0.00000 0.00000 -0.00000 2.05494 A42 2.11606 -0.00000 -0.00000 0.00000 -0.00000 2.11606 A43 2.10389 0.00000 0.00000 -0.00000 0.00000 2.10389 A44 2.18899 -0.00000 0.00000 -0.00000 -0.00000 2.18899 A45 2.02706 0.00000 -0.00000 0.00000 0.00000 2.02706 A46 2.14808 0.00000 0.00000 -0.00000 0.00000 2.14808 A47 1.93097 -0.00000 -0.00000 0.00000 -0.00000 1.93097 A48 1.93977 0.00000 0.00000 0.00000 0.00000 1.93977 A49 1.98896 0.00000 -0.00000 0.00000 -0.00000 1.98896 A50 2.19514 -0.00000 0.00000 -0.00000 -0.00000 2.19514 A51 2.09882 0.00000 -0.00000 0.00000 0.00000 2.09882 A52 1.93399 -0.00000 -0.00000 0.00000 -0.00000 1.93399 A53 2.10042 -0.00000 0.00000 -0.00000 0.00000 2.10042 A54 2.24876 0.00000 0.00000 -0.00000 0.00000 2.24876 A55 1.99327 0.00000 0.00000 -0.00000 0.00000 1.99327 A56 2.07751 0.00000 0.00000 0.00000 0.00000 2.07751 A57 2.21240 -0.00000 -0.00000 -0.00000 -0.00000 2.21240 A58 2.12049 -0.00000 -0.00000 -0.00000 -0.00000 2.12049 A59 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A60 2.07417 -0.00000 -0.00000 0.00000 -0.00000 2.07417 A61 2.10884 -0.00000 0.00000 -0.00000 0.00000 2.10884 A62 2.10133 -0.00000 -0.00000 -0.00000 -0.00000 2.10133 A63 2.07302 0.00000 0.00000 0.00000 0.00000 2.07302 A64 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A65 2.09906 -0.00000 -0.00000 -0.00000 -0.00000 2.09906 A66 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A67 2.09357 -0.00000 -0.00000 -0.00000 -0.00000 2.09357 A68 2.09401 0.00000 0.00000 0.00000 0.00000 2.09401 A69 2.09561 -0.00000 -0.00000 -0.00000 -0.00000 2.09561 A70 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A71 2.09321 -0.00000 0.00000 0.00000 0.00000 2.09321 A72 2.09943 -0.00000 -0.00000 -0.00000 -0.00000 2.09943 A73 2.10875 -0.00000 -0.00000 -0.00000 -0.00000 2.10875 A74 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A75 2.09840 0.00000 -0.00000 -0.00000 -0.00000 2.09840 A76 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 A77 3.14190 -0.00000 0.00000 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-3.12995 D19 0.00882 0.00000 0.00000 -0.00000 0.00000 0.00882 D20 -0.87255 0.00000 -0.00001 0.00001 -0.00000 -0.87255 D21 -3.02817 -0.00000 -0.00001 0.00001 -0.00000 -3.02817 D22 1.18465 0.00000 -0.00001 0.00001 -0.00000 1.18465 D23 2.25057 0.00000 -0.00001 0.00001 -0.00000 2.25057 D24 0.09495 -0.00000 -0.00001 0.00001 -0.00000 0.09494 D25 -1.97542 0.00000 -0.00001 0.00001 -0.00000 -1.97542 D26 -0.00811 0.00000 0.00000 -0.00000 0.00000 -0.00811 D27 -3.12616 0.00000 0.00000 -0.00000 0.00000 -3.12616 D28 0.00146 0.00000 -0.00000 0.00000 -0.00000 0.00146 D29 -3.14033 -0.00000 0.00000 0.00000 0.00000 -3.14033 D30 1.14774 0.00000 0.00000 0.00000 0.00000 1.14774 D31 -1.35553 0.00000 0.00000 0.00000 0.00000 -1.35553 D32 -2.66388 0.00000 0.00000 0.00000 0.00000 -2.66388 D33 -3.02174 0.00000 0.00000 0.00000 0.00000 -3.02174 D34 0.75818 0.00000 0.00000 0.00000 0.00000 0.75818 D35 -0.55017 0.00000 0.00000 0.00000 0.00000 -0.55017 D36 -0.92609 0.00000 0.00000 0.00000 0.00000 -0.92609 D37 2.85382 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0.00000 -0.00000 -2.50707 D56 0.49819 -0.00000 -0.00000 0.00000 -0.00000 0.49819 D57 1.20737 -0.00000 -0.00000 0.00000 -0.00000 1.20736 D58 -2.07056 0.00000 -0.00000 0.00000 -0.00000 -2.07056 D59 -0.21056 0.00000 -0.00000 0.00000 0.00000 -0.21056 D60 -2.56404 0.00000 -0.00000 0.00000 0.00000 -2.56404 D61 2.31460 0.00000 -0.00000 0.00000 0.00000 2.31460 D62 -0.03889 0.00000 -0.00000 0.00000 0.00000 -0.03889 D63 3.13411 -0.00000 -0.00000 0.00000 -0.00000 3.13411 D64 -0.20307 0.00000 -0.00000 0.00000 -0.00000 -0.20307 D65 -0.02193 -0.00000 0.00000 -0.00000 -0.00000 -0.02193 D66 2.92408 0.00000 0.00000 -0.00000 -0.00000 2.92408 D67 -2.84461 -0.00000 -0.00000 -0.00000 -0.00000 -2.84461 D68 0.47833 0.00000 -0.00000 0.00000 -0.00000 0.47833 D69 0.48858 -0.00000 -0.00000 -0.00000 -0.00000 0.48858 D70 -2.47167 -0.00000 -0.00000 0.00000 -0.00000 -2.47167 D71 -0.26095 0.00000 0.00000 -0.00000 0.00000 -0.26095 D72 2.68648 -0.00000 0.00000 -0.00000 0.00000 2.68648 D73 2.75805 0.00000 0.00000 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0.00039 D92 -3.14060 0.00000 0.00001 -0.00000 0.00001 -3.14060 D93 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D94 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 D95 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00008 D96 -3.14157 0.00000 -0.00000 0.00000 -0.00000 -3.14157 D97 -0.00041 0.00000 -0.00000 0.00000 -0.00000 -0.00041 D98 3.14154 0.00000 0.00000 -0.00000 0.00000 3.14154 D99 3.14060 -0.00000 -0.00000 0.00000 -0.00000 3.14059 D100 -0.00064 -0.00000 -0.00000 0.00000 -0.00000 -0.00064 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D103 3.14134 -0.00000 -0.00000 0.00000 -0.00000 3.14134 D104 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D105 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D106 3.14155 -0.00000 0.00000 -0.00000 0.00000 3.14155 D107 3.14147 -0.00000 -0.00000 0.00000 0.00000 3.14147 D108 -0.00037 -0.00000 -0.00000 0.00000 -0.00000 -0.00037 D109 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D112 -0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.423734D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.719787 5.281697 7.311791 2 9 0 -1.128782 7.884159 3.769971 3 9 0 3.828340 9.716995 3.940563 4 8 0 3.138034 5.679892 4.877276 5 1 0 3.379432 5.430003 3.959346 6 7 0 5.331464 7.395636 0.972573 7 7 0 4.505907 5.995417 2.525106 8 7 0 5.001344 7.111100 3.113191 9 7 0 2.013788 7.548696 8.470635 10 7 0 -0.436362 9.368654 15.443556 11 6 0 4.724159 6.216564 1.243091 12 6 0 5.483694 7.931689 2.170234 13 6 0 4.931724 7.264505 4.556995 14 6 0 3.526731 6.991185 5.057115 15 6 0 2.378585 8.046068 4.916257 16 6 0 1.041241 7.522773 4.559591 17 6 0 0.086279 8.351856 4.104538 18 6 0 0.279106 9.783045 4.201054 19 6 0 1.554884 10.216793 4.184874 20 6 0 2.587691 9.397969 4.378460 21 6 0 3.032917 7.619433 6.288957 22 6 0 2.283425 6.931338 7.359957 23 6 0 1.079226 5.486003 8.889681 24 6 0 1.328101 6.745122 9.354872 25 6 0 0.941331 7.293277 10.668016 26 6 0 0.251663 6.520059 11.608592 27 6 0 -0.104830 7.048515 12.836281 28 6 0 0.226589 8.371414 13.145603 29 6 0 0.915485 9.153909 12.215124 30 6 0 1.266901 8.614866 10.989470 31 6 0 -0.140328 8.923370 14.417033 32 1 0 4.435298 5.502919 0.484872 33 1 0 5.925237 8.890711 2.397069 34 1 0 0.835681 6.468165 4.681443 35 1 0 -0.580301 10.402369 4.451570 36 1 0 3.638393 8.424933 6.690562 37 1 0 0.566397 4.672210 9.379694 38 1 0 -0.012498 5.492830 11.386259 39 1 0 -0.638896 6.441531 13.557960 40 1 0 1.172151 10.179210 12.455199 41 1 0 1.800397 9.214590 10.263115 42 1 0 5.272306 8.263596 4.809151 43 1 0 5.593310 6.530929 5.024304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.237523 0.000000 3 F 5.956765 5.287859 0.000000 4 O 2.845495 4.928553 4.201446 0.000000 5 H 3.743702 5.136413 4.310473 0.981486 0.000000 6 N 7.595962 7.056832 4.056729 4.796001 4.073691 7 N 5.584282 6.071800 4.038905 2.739222 1.909367 8 N 5.634143 6.213488 2.975092 2.938074 2.484485 9 N 2.562937 5.664320 5.340007 4.203401 5.167744 10 N 9.352957 11.787949 12.273055 11.748597 12.726364 11 C 6.835886 6.589607 4.509086 4.001389 3.131295 12 C 6.901091 6.803400 3.010245 4.230932 3.726563 13 C 4.673004 6.142729 2.759013 2.414726 2.476327 14 C 3.357225 4.912020 2.961029 1.379462 1.914180 15 C 3.716766 3.693482 2.417802 2.485371 2.959928 16 C 3.613510 2.337327 3.600795 2.809569 3.194859 17 C 4.730824 1.344266 3.986667 4.129130 4.404902 18 C 5.658126 2.402863 3.559394 5.046445 5.349713 19 C 5.844654 3.579859 2.340531 4.854817 5.127690 20 C 5.128487 4.058824 1.353788 3.791542 4.067833 21 C 2.869758 4.871869 3.247679 2.401190 3.215707 22 C 1.743940 5.043712 4.673211 2.908638 3.875487 23 C 1.715167 6.069422 7.067722 4.513942 5.440799 24 C 2.543464 6.206835 6.663180 4.945647 5.920236 25 C 3.989573 7.226170 7.711540 6.400091 7.377152 26 C 4.706530 8.075294 9.044981 7.372084 8.335594 27 C 6.080367 9.162137 10.085852 8.702588 9.672623 28 C 6.768262 9.485617 9.975769 9.169843 10.147889 29 C 6.299493 8.781338 8.790344 8.417394 9.385967 30 C 4.984019 7.641622 7.580419 7.033784 8.001799 31 C 8.197944 10.743228 11.231056 10.595979 11.573917 32 H 7.350493 6.886303 5.483487 4.583386 3.632098 33 H 7.407110 7.256528 2.731684 4.922326 4.571470 34 H 3.017960 2.587458 4.478817 2.441424 2.840752 35 H 6.300203 2.665856 4.490766 6.025697 6.375437 36 H 3.734556 5.616783 3.044339 3.327704 4.061553 37 H 2.444996 6.682756 8.103966 5.282092 6.153664 38 H 4.432458 8.060545 9.382643 7.233788 8.165058 39 H 6.776669 9.905852 11.098612 9.497345 10.454834 40 H 7.123215 9.273334 8.931294 9.029588 9.980309 41 H 4.917770 7.246451 6.658801 6.579560 7.520236 42 H 5.270229 6.495983 2.225276 3.351907 3.512035 43 H 4.668763 6.970732 3.800082 2.602741 2.692105 6 7 8 9 10 6 N 0.000000 7 N 2.247781 0.000000 8 N 2.184533 1.355009 0.000000 9 N 8.200691 6.631187 6.149731 0.000000 10 N 15.702546 14.236962 13.663934 7.611643 0.000000 11 C 1.353592 1.319130 2.091482 7.833139 15.434372 12 C 1.320954 2.197988 1.339849 7.202915 14.604554 13 C 3.609026 2.433203 1.453600 4.889958 12.319131 14 C 4.483763 2.891611 2.442889 3.775173 11.368228 15 C 4.969427 3.801088 3.317240 3.607500 10.977120 16 C 5.593646 4.298355 4.236032 4.030234 11.137831 17 C 6.183488 5.251716 5.165279 4.839747 11.396506 18 C 6.453614 5.917836 5.533740 5.121597 11.272864 19 C 5.704416 5.411412 4.761504 5.069228 11.464829 20 C 4.810166 4.323406 3.557583 4.527148 11.470924 21 C 5.796322 4.355882 3.770756 2.409013 9.944966 22 C 7.092587 5.402884 5.045237 1.299015 8.870306 23 C 9.187428 7.246341 7.168807 2.302978 7.766933 24 C 9.311983 7.570086 7.251568 1.377597 6.860636 25 C 10.643559 8.983185 8.578594 2.458431 5.386187 26 C 11.819302 10.044080 9.750930 3.742987 4.826471 27 C 13.054553 11.344084 10.982505 4.878277 3.505830 28 C 13.236108 11.694139 11.181949 5.072108 2.591250 29 C 12.206037 10.805722 10.183933 4.219499 3.506619 30 C 10.878668 9.433881 8.845515 2.835328 4.827855 31 C 14.595479 13.098792 12.549820 6.472218 1.157437 32 H 2.150196 2.100023 3.132844 8.591933 16.199975 33 H 2.148721 3.227014 2.129184 7.347696 14.522713 34 H 5.901524 4.282970 4.497280 4.112597 11.218467 35 H 7.489514 7.000143 6.616530 5.570065 11.041423 36 H 6.051557 4.899607 4.047392 2.564330 9.700986 37 H 10.040049 8.015982 8.055184 3.345968 7.735149 38 H 11.858476 9.959347 9.808214 4.102839 5.627018 39 H 13.962360 12.181621 11.889232 5.843238 3.487770 40 H 12.525928 11.279397 10.552210 4.848165 3.489211 41 H 10.104019 8.806795 8.111236 2.456363 5.644803 42 H 3.933979 3.308907 2.068321 4.953330 12.120256 43 H 4.151242 2.777627 2.083117 5.072082 12.368121 11 12 13 14 15 11 C 0.000000 12 C 2.092400 0.000000 13 C 3.481842 2.538983 0.000000 14 C 4.071935 3.612248 1.516190 0.000000 15 C 4.726621 4.146737 2.694147 1.565521 0.000000 16 C 5.125353 5.060793 3.899048 2.589938 1.479709 17 C 5.852971 5.748926 4.986520 3.820410 2.450930 18 C 6.420890 5.885532 5.302509 4.367424 2.817165 19 C 5.890689 4.971521 4.500836 3.879887 2.434225 20 C 4.951401 3.925949 3.174592 2.671138 1.469893 21 C 5.503554 4.802884 2.594443 1.468326 1.579390 22 C 6.624510 6.178644 3.870540 2.617722 2.687628 23 C 8.502329 8.398314 6.064403 4.790033 4.902078 24 C 8.809856 8.384266 6.022913 4.833759 4.743130 25 C 10.212654 9.656755 7.298536 6.185285 5.976213 26 C 11.293313 10.883448 8.496010 7.339610 7.186087 27 C 12.586236 12.073779 9.693302 8.585274 8.359978 28 C 12.905089 12.177407 9.855341 8.844185 8.512290 29 C 11.979962 11.102349 8.851382 7.920420 7.526050 30 C 10.615855 9.799336 7.525366 6.552556 6.200265 31 C 14.301846 13.512851 11.211508 10.236636 9.868097 32 H 1.080568 3.136638 4.464506 4.893449 5.507708 33 H 3.150447 1.079879 2.880433 4.054242 4.431532 34 H 5.196713 5.481979 4.174591 2.767025 2.219340 35 H 7.480146 6.934031 6.343479 5.373134 3.810918 36 H 5.977518 4.907320 2.751619 2.176292 2.208803 37 H 9.266947 9.315595 7.002463 5.729389 5.881259 38 H 11.218002 11.004148 8.615278 7.404678 7.355082 39 H 13.433874 13.014876 10.617272 9.482559 9.292942 40 H 12.410910 11.376346 9.220169 8.392805 7.927258 41 H 9.944715 8.983720 6.794692 5.918292 5.503511 42 H 4.148203 2.668095 1.085247 2.174292 2.903861 43 H 3.892534 3.181173 1.092797 2.117466 3.555527 16 17 18 19 20 16 C 0.000000 17 C 1.344024 0.000000 18 C 2.412100 1.447343 0.000000 19 C 2.768029 2.375131 1.347594 0.000000 20 C 2.437350 2.725151 2.347195 1.332155 0.000000 21 C 2.639475 3.740428 4.077258 3.654863 2.647908 22 C 3.120075 4.176490 4.704062 4.626676 3.881516 23 C 4.785348 5.665390 6.409991 6.688933 6.158738 24 C 4.866390 5.629362 6.073814 6.231597 5.778307 25 C 6.113551 6.703055 6.961256 7.138243 6.833647 26 C 7.163608 7.726167 8.094409 8.394987 8.124912 27 C 8.369110 8.830547 9.065992 9.361595 9.181739 28 C 8.666225 9.042175 9.055409 9.244699 9.137364 29 C 7.828384 8.192220 8.063877 8.125482 8.016803 30 C 6.525866 6.990374 6.958662 6.996543 6.786986 31 C 10.026313 10.330805 10.260663 10.451974 10.413466 32 H 5.674748 6.335012 7.028757 6.648865 5.809053 33 H 5.513726 6.107311 5.994116 4.904562 3.914389 34 H 1.081342 2.107774 3.395435 3.849161 3.427111 35 H 3.306529 2.183887 1.088531 2.159764 3.324205 36 H 3.478524 4.394357 4.396241 3.718903 2.719667 37 H 5.620016 6.449618 7.281585 7.661961 7.171524 38 H 7.199613 7.823506 8.373658 8.753996 8.433287 39 H 9.217516 9.671733 9.977983 10.340213 10.169297 40 H 8.331531 8.616952 8.311762 8.279261 8.236977 41 H 5.997395 6.450626 6.275831 6.165200 5.939917 42 H 4.302675 5.234419 5.254575 4.245459 2.946091 43 H 4.681992 5.872744 6.284486 5.531646 4.203662 21 22 23 24 25 21 C 0.000000 22 C 1.477245 0.000000 23 C 3.890013 2.424695 0.000000 24 C 3.615335 2.219686 1.365181 0.000000 25 C 4.863873 3.588240 2.539237 1.474589 0.000000 26 C 6.102664 4.727378 3.024335 2.507713 1.399354 27 C 7.282778 5.975585 4.406709 3.776976 2.419863 28 C 7.446781 6.306988 5.212049 4.269403 2.794938 29 C 6.477467 5.512143 4.953677 3.762120 2.419951 30 C 5.119034 4.128068 3.772813 2.484270 1.398544 31 C 8.822435 7.723024 6.622268 5.703204 4.228750 32 H 6.335117 7.344231 9.050100 9.480223 10.913734 33 H 5.012830 6.460046 8.788053 8.610937 9.787731 34 H 2.955903 3.079761 4.328189 4.707453 6.044090 35 H 4.916916 5.357956 6.827994 6.407794 7.115196 36 H 1.084766 2.124818 4.474681 3.906118 4.937097 37 H 4.931784 3.482985 1.079520 2.208567 2.944544 38 H 6.307097 4.853007 2.724850 2.737147 2.160387 39 H 8.228491 6.869871 5.065354 4.650505 3.402113 40 H 6.930905 6.143703 5.894721 4.629180 3.402339 41 H 4.456182 3.724900 4.038411 2.673246 2.143218 42 H 2.760368 4.149087 6.476701 6.206939 7.350180 43 H 3.056108 4.070741 6.034067 6.082080 7.353472 26 27 28 29 30 26 C 0.000000 27 C 1.383320 0.000000 28 C 2.406356 1.398421 0.000000 29 C 2.783111 2.420654 1.397380 0.000000 30 C 2.408784 2.783130 2.406332 1.384301 0.000000 31 C 3.717110 2.452574 1.433813 2.452814 3.718019 32 H 11.927888 13.249865 13.646817 12.779578 11.404802 33 H 11.075269 12.195596 12.176833 11.025475 9.777808 34 H 6.951917 8.229383 8.696859 7.998496 6.677236 35 H 8.184586 9.043107 8.964489 8.004298 7.025059 36 H 6.267815 7.326398 7.301427 6.202130 4.913314 37 H 2.912317 4.247984 5.289769 5.314805 4.315857 38 H 1.083703 2.128672 3.382115 3.866739 3.397265 39 H 2.144598 1.083733 2.154889 3.402397 3.866858 40 H 3.866966 3.402522 2.153804 1.083861 2.145812 41 H 3.386648 3.865612 3.390658 2.144083 1.082533 42 H 8.630131 9.737804 9.745117 8.638459 7.373126 43 H 8.478570 9.683164 9.906794 8.970504 7.657924 31 32 33 34 35 31 C 0.000000 32 H 15.057920 0.000000 33 H 13.463718 4.165759 0.000000 34 H 10.087733 5.612499 6.081996 0.000000 35 H 10.084219 8.055776 6.987711 4.187577 0.000000 36 H 8.615424 6.905346 4.886787 3.964933 5.169209 37 H 6.629224 9.735313 9.760633 5.037016 7.644347 38 H 4.579360 11.773836 11.296364 6.828268 8.515626 39 H 2.673219 14.054681 13.177702 8.998202 9.930660 40 H 2.673674 13.259130 11.199019 8.620692 8.196277 41 H 4.594156 10.785788 8.887850 6.295124 6.391604 42 H 11.047321 5.198203 2.576381 4.787851 6.241412 43 H 11.261516 4.796274 3.546986 4.770380 7.309551 36 37 38 39 40 36 H 0.000000 37 H 5.545404 0.000000 38 H 6.631425 2.243845 0.000000 39 H 8.330080 4.694800 2.451264 0.000000 40 H 6.510827 6.336617 4.950574 4.297233 0.000000 41 H 4.094499 4.789196 4.289468 4.949345 2.475968 42 H 2.497080 7.478869 8.880576 10.714657 8.884981 43 H 3.191451 6.906091 8.542669 10.567481 9.384817 41 42 43 41 H 0.000000 42 H 6.534849 0.000000 43 H 7.002382 1.775237 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3198153 0.0637399 0.0616083 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.1208750464 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-980.chk" B after Tr= -0.000037 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= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1911. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2460 2428. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1911. Iteration 1 A^-1*A deviation from orthogonality is 3.53D-15 for 2336 1818. Error on total polarization charges = 0.00951 SCF Done: E(RCAM-B3LYP) = -1754.11767142 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 -0.000001049 0.000000115 -0.000000465 2 9 0.000000609 0.000001973 -0.000000445 3 9 0.000001393 -0.000000204 0.000000621 4 8 -0.000000520 -0.000000055 -0.000000167 5 1 -0.000000490 -0.000000024 -0.000000214 6 7 0.000000827 -0.000000323 0.000000430 7 7 -0.000000006 -0.000000208 0.000000088 8 7 0.000000389 -0.000000575 0.000000320 9 7 -0.000000280 -0.000000197 -0.000000019 10 7 -0.000000545 -0.000000354 -0.000000052 11 6 0.000000253 -0.000000137 0.000000167 12 6 0.000000848 -0.000000608 0.000000612 13 6 0.000000192 -0.000000795 0.000000348 14 6 0.000000062 -0.000000205 0.000000128 15 6 0.000000486 0.000000200 0.000000080 16 6 0.000000330 0.000000897 -0.000000180 17 6 0.000000759 0.000001427 -0.000000184 18 6 0.000001375 0.000001274 0.000000103 19 6 0.000001489 0.000000747 0.000000356 20 6 0.000001164 0.000000259 0.000000415 21 6 0.000000127 -0.000000281 0.000000142 22 6 -0.000000364 -0.000000132 -0.000000116 23 6 -0.000001227 0.000000124 -0.000000541 24 6 -0.000000719 -0.000000069 -0.000000276 25 6 -0.000000708 -0.000000127 -0.000000246 26 6 -0.000001178 -0.000000003 -0.000000465 27 6 -0.000001133 -0.000000043 -0.000000441 28 6 -0.000000614 -0.000000247 -0.000000143 29 6 -0.000000147 -0.000000403 0.000000091 30 6 -0.000000177 -0.000000313 0.000000047 31 6 -0.000000545 -0.000000345 -0.000000177 32 1 0.000000074 0.000000143 -0.000000029 33 1 0.000001261 -0.000000836 0.000000793 34 1 -0.000000144 0.000000964 -0.000000402 35 1 0.000001606 0.000001610 0.000000073 36 1 0.000000389 -0.000000604 0.000000358 37 1 -0.000001620 0.000000257 -0.000000753 38 1 -0.000001584 0.000000158 -0.000000696 39 1 -0.000001511 0.000000047 -0.000000632 40 1 0.000000283 -0.000000545 0.000000304 41 1 0.000000203 -0.000000435 0.000000234 42 1 0.000000616 -0.000000976 0.000000596 43 1 -0.000000173 -0.000001151 0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001973 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 0.000000039 RMS 0.000000009 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 58 DE= -2.41D-11 DEPred=-2.42D-11 R= 9.94D-01 Trust test= 9.94D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00080 0.00217 0.00273 0.00400 0.01017 Eigenvalues --- 0.01255 0.01473 0.01534 0.01567 0.01818 Eigenvalues --- 0.01856 0.01916 0.01984 0.02065 0.02104 Eigenvalues --- 0.02122 0.02167 0.02178 0.02181 0.02210 Eigenvalues --- 0.02220 0.02234 0.02245 0.02259 0.02417 Eigenvalues --- 0.02445 0.02527 0.02586 0.02613 0.02672 Eigenvalues --- 0.02888 0.03709 0.04137 0.05311 0.05660 Eigenvalues --- 0.05722 0.05892 0.06608 0.06677 0.07529 Eigenvalues --- 0.08298 0.08527 0.09210 0.10310 0.12493 Eigenvalues --- 0.13059 0.14933 0.15761 0.15877 0.15986 Eigenvalues --- 0.16001 0.16004 0.16016 0.16031 0.16144 Eigenvalues --- 0.16678 0.17735 0.19867 0.20353 0.21114 Eigenvalues --- 0.22044 0.22449 0.22901 0.22938 0.23997 Eigenvalues --- 0.24089 0.24301 0.24349 0.24653 0.24999 Eigenvalues --- 0.25226 0.25847 0.26091 0.27267 0.27893 Eigenvalues --- 0.29156 0.30131 0.30784 0.31971 0.32570 Eigenvalues --- 0.33273 0.34058 0.34414 0.35006 0.35102 Eigenvalues --- 0.35303 0.35345 0.35422 0.35437 0.35475 Eigenvalues --- 0.35569 0.35630 0.35757 0.35851 0.35917 Eigenvalues --- 0.36014 0.36208 0.36934 0.40596 0.42341 Eigenvalues --- 0.42756 0.44321 0.44450 0.46084 0.46508 Eigenvalues --- 0.46900 0.48012 0.48387 0.49490 0.50214 Eigenvalues --- 0.50998 0.51413 0.52546 0.52957 0.53566 Eigenvalues --- 0.55295 0.56494 0.57191 0.59042 0.60935 Eigenvalues --- 0.65008 0.67547 1.34512 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-9.77205486D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.89503 0.10497 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29557 -0.00000 0.00000 0.00000 0.00000 3.29557 R2 3.24120 -0.00000 -0.00000 -0.00000 -0.00000 3.24120 R3 2.54029 -0.00000 -0.00000 0.00000 0.00000 2.54029 R4 2.55829 0.00000 0.00000 -0.00000 0.00000 2.55829 R5 1.85474 0.00000 -0.00000 0.00000 0.00000 1.85474 R6 2.60681 0.00000 -0.00000 0.00000 0.00000 2.60681 R7 2.55792 0.00000 0.00000 0.00000 0.00000 2.55792 R8 2.49624 0.00000 -0.00000 0.00000 0.00000 2.49624 R9 2.56060 -0.00000 0.00000 -0.00000 -0.00000 2.56060 R10 2.49279 -0.00000 -0.00000 -0.00000 -0.00000 2.49279 R11 2.53195 -0.00000 0.00000 -0.00000 -0.00000 2.53195 R12 2.74691 -0.00000 0.00000 -0.00000 -0.00000 2.74691 R13 2.45478 0.00000 -0.00000 0.00000 0.00000 2.45478 R14 2.60328 -0.00000 0.00000 -0.00000 -0.00000 2.60328 R15 2.18724 0.00000 0.00000 -0.00000 0.00000 2.18724 R16 2.04198 0.00000 -0.00000 0.00000 0.00000 2.04198 R17 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R18 2.86518 -0.00000 0.00000 -0.00000 -0.00000 2.86518 R19 2.05082 0.00000 -0.00000 0.00000 0.00000 2.05082 R20 2.06509 -0.00000 -0.00000 0.00000 0.00000 2.06509 R21 2.95841 -0.00000 -0.00000 -0.00000 -0.00000 2.95841 R22 2.77473 -0.00000 0.00000 -0.00000 -0.00000 2.77473 R23 2.79624 -0.00000 0.00000 -0.00000 -0.00000 2.79624 R24 2.77770 -0.00000 0.00000 -0.00000 -0.00000 2.77770 R25 2.98461 -0.00000 -0.00000 0.00000 0.00000 2.98461 R26 2.53984 0.00000 -0.00000 0.00000 0.00000 2.53984 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73508 -0.00000 0.00000 -0.00000 -0.00000 2.73508 R29 2.54658 -0.00000 -0.00000 0.00000 -0.00000 2.54658 R30 2.05703 -0.00000 -0.00000 -0.00000 -0.00000 2.05703 R31 2.51741 0.00000 -0.00000 0.00000 0.00000 2.51741 R32 2.79159 -0.00000 0.00000 -0.00000 0.00000 2.79159 R33 2.04991 -0.00000 -0.00000 -0.00000 -0.00000 2.04991 R34 2.57982 0.00000 -0.00000 0.00000 0.00000 2.57982 R35 2.04000 -0.00000 -0.00000 -0.00000 -0.00000 2.04000 R36 2.78657 0.00000 -0.00000 0.00000 0.00000 2.78657 R37 2.64440 0.00000 -0.00000 0.00000 0.00000 2.64440 R38 2.64287 0.00000 0.00000 -0.00000 0.00000 2.64287 R39 2.61410 -0.00000 0.00000 -0.00000 0.00000 2.61410 R40 2.04790 -0.00000 -0.00000 0.00000 -0.00000 2.04790 R41 2.64263 -0.00000 0.00000 -0.00000 -0.00000 2.64263 R42 2.04796 -0.00000 -0.00000 -0.00000 -0.00000 2.04796 R43 2.64066 -0.00000 0.00000 -0.00000 -0.00000 2.64066 R44 2.70951 -0.00000 -0.00000 -0.00000 -0.00000 2.70951 R45 2.61595 -0.00000 0.00000 -0.00000 0.00000 2.61595 R46 2.04820 -0.00000 -0.00000 -0.00000 -0.00000 2.04820 R47 2.04569 -0.00000 -0.00000 0.00000 0.00000 2.04569 A1 1.55341 -0.00000 -0.00000 -0.00000 -0.00000 1.55341 A2 1.86988 0.00000 -0.00000 0.00000 0.00000 1.86988 A3 1.79670 -0.00000 -0.00000 -0.00000 -0.00000 1.79670 A4 1.79596 0.00000 0.00000 0.00000 0.00000 1.79596 A5 1.90759 0.00000 -0.00000 0.00000 0.00000 1.90759 A6 2.09493 -0.00000 0.00000 0.00000 0.00000 2.09493 A7 2.28055 0.00000 -0.00000 -0.00000 -0.00000 2.28055 A8 1.95509 -0.00000 -0.00000 0.00000 0.00000 1.95509 A9 1.99818 -0.00000 0.00000 -0.00000 -0.00000 1.99818 A10 2.15915 -0.00000 0.00000 -0.00000 -0.00000 2.15915 A11 2.12586 0.00000 -0.00000 0.00000 0.00000 2.12586 A12 1.92630 -0.00000 0.00000 -0.00000 -0.00000 1.92630 A13 2.21175 -0.00000 0.00000 -0.00000 -0.00000 2.21175 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93156 -0.00000 0.00000 0.00000 0.00000 1.93156 A16 1.88905 0.00000 -0.00000 -0.00000 -0.00000 1.88905 A17 1.90171 0.00000 0.00000 0.00000 0.00000 1.90171 A18 1.96073 0.00000 -0.00000 0.00000 -0.00000 1.96073 A19 1.87438 -0.00000 0.00000 -0.00000 -0.00000 1.87438 A20 1.90566 -0.00000 0.00000 -0.00000 -0.00000 1.90566 A21 1.97085 -0.00000 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2.17374 A40 2.13458 -0.00000 0.00000 -0.00000 -0.00000 2.13458 A41 2.05494 -0.00000 0.00000 -0.00000 -0.00000 2.05494 A42 2.11606 0.00000 0.00000 0.00000 0.00000 2.11606 A43 2.10389 0.00000 -0.00000 0.00000 0.00000 2.10389 A44 2.18899 0.00000 0.00000 -0.00000 0.00000 2.18899 A45 2.02706 -0.00000 -0.00000 0.00000 0.00000 2.02706 A46 2.14808 -0.00000 -0.00000 -0.00000 -0.00000 2.14808 A47 1.93097 0.00000 0.00000 -0.00000 -0.00000 1.93097 A48 1.93977 0.00000 -0.00000 0.00000 0.00000 1.93977 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19514 0.00000 0.00000 -0.00000 -0.00000 2.19514 A51 2.09882 -0.00000 -0.00000 0.00000 0.00000 2.09882 A52 1.93399 0.00000 0.00000 0.00000 0.00000 1.93399 A53 2.10042 -0.00000 -0.00000 -0.00000 -0.00000 2.10042 A54 2.24876 0.00000 -0.00000 0.00000 0.00000 2.24876 A55 1.99327 -0.00000 -0.00000 -0.00000 -0.00000 1.99327 A56 2.07751 -0.00000 -0.00000 0.00000 -0.00000 2.07751 A57 2.21240 0.00000 0.00000 0.00000 0.00000 2.21240 A58 2.12049 0.00000 0.00000 -0.00000 0.00000 2.12049 A59 2.08852 0.00000 -0.00000 0.00000 0.00000 2.08852 A60 2.07417 -0.00000 0.00000 -0.00000 -0.00000 2.07417 A61 2.10884 -0.00000 -0.00000 -0.00000 -0.00000 2.10884 A62 2.10133 0.00000 0.00000 0.00000 0.00000 2.10133 A63 2.07302 0.00000 -0.00000 -0.00000 -0.00000 2.07302 A64 2.09050 0.00000 -0.00000 0.00000 0.00000 2.09050 A65 2.09906 -0.00000 0.00000 -0.00000 -0.00000 2.09906 A66 2.09362 0.00000 -0.00000 0.00000 0.00000 2.09362 A67 2.09357 0.00000 0.00000 -0.00000 0.00000 2.09357 A68 2.09401 0.00000 -0.00000 0.00000 0.00000 2.09401 A69 2.09561 -0.00000 0.00000 -0.00000 -0.00000 2.09561 A70 2.09054 0.00000 -0.00000 0.00000 0.00000 2.09054 A71 2.09321 -0.00000 -0.00000 0.00000 0.00000 2.09321 A72 2.09943 -0.00000 0.00000 -0.00000 -0.00000 2.09943 A73 2.10875 -0.00000 0.00000 -0.00000 -0.00000 2.10875 A74 2.07604 0.00000 -0.00000 0.00000 -0.00000 2.07604 A75 2.09840 0.00000 0.00000 -0.00000 0.00000 2.09840 A76 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 A77 3.14190 -0.00000 0.00000 -0.00000 -0.00000 3.14190 D1 0.00965 0.00000 0.00000 -0.00000 -0.00000 0.00965 D2 3.12617 0.00000 0.00000 -0.00000 -0.00000 3.12617 D3 -0.00834 -0.00000 -0.00000 0.00000 0.00000 -0.00834 D4 3.13917 0.00000 0.00000 0.00000 0.00000 3.13918 D5 -0.81250 -0.00000 -0.00000 -0.00000 -0.00000 -0.81251 D6 1.73710 0.00000 -0.00000 -0.00000 -0.00000 1.73710 D7 2.95829 -0.00000 0.00000 -0.00000 -0.00000 2.95829 D8 -0.00830 -0.00000 0.00000 0.00000 0.00000 -0.00830 D9 3.13388 -0.00000 0.00000 -0.00000 -0.00000 3.13388 D10 0.00790 0.00000 -0.00000 -0.00000 -0.00000 0.00790 D11 -3.13075 -0.00000 -0.00000 -0.00000 -0.00000 -3.13075 D12 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D13 3.12682 -0.00000 0.00000 0.00000 0.00000 3.12682 D14 0.00520 0.00000 -0.00000 0.00000 0.00000 0.00520 D15 -3.13696 0.00000 -0.00000 0.00000 0.00000 -3.13696 D16 -0.00531 0.00000 -0.00000 0.00000 0.00000 -0.00531 D17 3.13347 0.00000 0.00000 0.00000 0.00000 3.13347 D18 -3.12995 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0.00000 0.00000 -0.92609 D37 2.85383 0.00000 -0.00000 0.00000 0.00000 2.85383 D38 1.54548 -0.00000 -0.00000 0.00000 0.00000 1.54548 D39 -0.03978 -0.00000 0.00000 0.00000 0.00000 -0.03978 D40 -2.56417 -0.00000 0.00000 -0.00000 -0.00000 -2.56417 D41 2.45156 -0.00000 0.00000 0.00000 0.00000 2.45156 D42 -0.07283 -0.00000 0.00000 -0.00000 -0.00000 -0.07283 D43 0.09949 0.00000 -0.00000 -0.00000 -0.00000 0.09949 D44 2.67134 0.00000 -0.00000 0.00000 0.00000 2.67134 D45 -2.35967 0.00000 -0.00000 -0.00000 -0.00000 -2.35967 D46 0.21218 0.00000 -0.00000 0.00000 0.00000 0.21218 D47 -2.85956 -0.00000 -0.00000 -0.00000 -0.00000 -2.85956 D48 0.29633 -0.00000 -0.00000 -0.00000 -0.00000 0.29633 D49 -0.26482 0.00000 -0.00000 0.00000 -0.00000 -0.26482 D50 2.89107 0.00000 -0.00000 0.00000 0.00000 2.89107 D51 2.31201 -0.00000 -0.00000 -0.00000 -0.00000 2.31201 D52 -0.81528 -0.00000 -0.00000 -0.00000 -0.00000 -0.81528 D53 0.04439 0.00000 0.00000 0.00000 0.00000 0.04439 D54 3.04965 0.00000 0.00000 0.00000 0.00000 3.04965 D55 -2.50707 -0.00000 0.00000 -0.00000 -0.00000 -2.50707 D56 0.49819 -0.00000 0.00000 -0.00000 -0.00000 0.49819 D57 1.20736 0.00000 0.00000 -0.00000 0.00000 1.20736 D58 -2.07056 -0.00000 0.00000 0.00000 0.00000 -2.07056 D59 -0.21056 0.00000 -0.00000 0.00000 0.00000 -0.21056 D60 -2.56404 0.00000 -0.00000 0.00000 0.00000 -2.56404 D61 2.31460 -0.00000 -0.00000 -0.00000 -0.00000 2.31460 D62 -0.03889 -0.00000 -0.00000 0.00000 -0.00000 -0.03889 D63 3.13411 0.00000 0.00000 0.00000 0.00000 3.13411 D64 -0.20307 0.00000 0.00000 0.00000 0.00000 -0.20307 D65 -0.02193 0.00000 0.00000 -0.00000 -0.00000 -0.02193 D66 2.92408 -0.00000 0.00000 -0.00000 -0.00000 2.92408 D67 -2.84461 -0.00000 0.00000 -0.00000 0.00000 -2.84461 D68 0.47833 -0.00000 0.00000 -0.00000 -0.00000 0.47833 D69 0.48858 0.00000 0.00000 -0.00000 0.00000 0.48858 D70 -2.47167 0.00000 0.00000 -0.00000 -0.00000 -2.47167 D71 -0.26095 -0.00000 -0.00000 -0.00000 -0.00000 -0.26095 D72 2.68648 -0.00000 -0.00000 -0.00000 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0.00100 D91 0.00039 0.00000 -0.00000 0.00000 0.00000 0.00039 D92 -3.14060 0.00000 -0.00000 0.00000 -0.00000 -3.14060 D93 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D94 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D95 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D96 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D98 3.14154 -0.00000 -0.00000 -0.00000 -0.00000 3.14154 D99 3.14059 0.00000 0.00000 -0.00000 0.00000 3.14059 D100 -0.00064 -0.00000 0.00000 -0.00000 0.00000 -0.00064 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D103 3.14134 0.00000 0.00000 -0.00000 0.00000 3.14134 D104 0.00008 -0.00000 0.00000 -0.00000 0.00000 0.00008 D105 0.00020 0.00000 -0.00000 0.00000 0.00000 0.00020 D106 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14155 D107 3.14147 0.00000 -0.00000 0.00000 0.00000 3.14147 D108 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D109 -0.00022 -0.00000 -0.00000 0.00000 -0.00000 -0.00022 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D112 -0.00007 0.00000 -0.00000 0.00000 -0.00000 -0.00007 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=-3.939698D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.719793 5.281695 7.311793 2 9 0 -1.128783 7.884158 3.769975 3 9 0 3.828339 9.716995 3.940562 4 8 0 3.138035 5.679892 4.877276 5 1 0 3.379432 5.430003 3.959345 6 7 0 5.331463 7.395637 0.972572 7 7 0 4.505905 5.995418 2.525105 8 7 0 5.001343 7.111100 3.113190 9 7 0 2.013788 7.548696 8.470634 10 7 0 -0.436367 9.368656 15.443553 11 6 0 4.724157 6.216566 1.243090 12 6 0 5.483694 7.931689 2.170233 13 6 0 4.931725 7.264505 4.556994 14 6 0 3.526731 6.991185 5.057115 15 6 0 2.378585 8.046068 4.916258 16 6 0 1.041241 7.522773 4.559592 17 6 0 0.086279 8.351855 4.104541 18 6 0 0.279105 9.783044 4.201056 19 6 0 1.554883 10.216792 4.184876 20 6 0 2.587690 9.397969 4.378461 21 6 0 3.032918 7.619433 6.288957 22 6 0 2.283427 6.931338 7.359957 23 6 0 1.079230 5.486002 8.889683 24 6 0 1.328103 6.745121 9.354872 25 6 0 0.941332 7.293277 10.668015 26 6 0 0.251659 6.520060 11.608589 27 6 0 -0.104835 7.048517 12.836278 28 6 0 0.226587 8.371415 13.145602 29 6 0 0.915488 9.153909 12.215124 30 6 0 1.266905 8.614865 10.989471 31 6 0 -0.140331 8.923372 14.417032 32 1 0 4.435294 5.502921 0.484871 33 1 0 5.925238 8.890711 2.397068 34 1 0 0.835682 6.468164 4.681445 35 1 0 -0.580302 10.402367 4.451573 36 1 0 3.638394 8.424933 6.690562 37 1 0 0.566404 4.672208 9.379696 38 1 0 -0.012504 5.492833 11.386256 39 1 0 -0.638905 6.441535 13.557956 40 1 0 1.172156 10.179208 12.455200 41 1 0 1.800405 9.214588 10.263117 42 1 0 5.272306 8.263596 4.809150 43 1 0 5.593310 6.530930 5.024303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.237525 0.000000 3 F 5.956765 5.287859 0.000000 4 O 2.845495 4.928553 4.201446 0.000000 5 H 3.743701 5.136413 4.310472 0.981486 0.000000 6 N 7.595962 7.056833 4.056729 4.796001 4.073692 7 N 5.584281 6.071799 4.038904 2.739222 1.909367 8 N 5.634143 6.213488 2.975091 2.938074 2.484485 9 N 2.562937 5.664317 5.340006 4.203401 5.167744 10 N 9.352957 11.787943 12.273054 11.748597 12.726364 11 C 6.835886 6.589607 4.509085 4.001389 3.131295 12 C 6.901091 6.803402 3.010246 4.230933 3.726564 13 C 4.673003 6.142729 2.759013 2.414726 2.476328 14 C 3.357224 4.912020 2.961029 1.379462 1.914180 15 C 3.716767 3.693482 2.417802 2.485371 2.959928 16 C 3.613512 2.337327 3.600795 2.809569 3.194858 17 C 4.730826 1.344266 3.986667 4.129131 4.404902 18 C 5.658128 2.402863 3.559394 5.046446 5.349712 19 C 5.844655 3.579859 2.340531 4.854817 5.127689 20 C 5.128488 4.058824 1.353788 3.791542 4.067833 21 C 2.869758 4.871869 3.247679 2.401190 3.215707 22 C 1.743940 5.043711 4.673211 2.908638 3.875486 23 C 1.715167 6.069422 7.067722 4.513942 5.440799 24 C 2.543464 6.206833 6.663180 4.945647 5.920236 25 C 3.989573 7.226166 7.711540 6.400092 7.377152 26 C 4.706530 8.075287 9.044981 7.372084 8.335594 27 C 6.080367 9.162130 10.085851 8.702589 9.672623 28 C 6.768262 9.485612 9.975769 9.169844 10.147889 29 C 6.299493 8.781336 8.790344 8.417394 9.385967 30 C 4.984019 7.641621 7.580419 7.033783 8.001799 31 C 8.197944 10.743222 11.231055 10.595979 11.573917 32 H 7.350493 6.886302 5.483485 4.583386 3.632098 33 H 7.407111 7.256531 2.731686 4.922326 4.571471 34 H 3.017962 2.587458 4.478817 2.441424 2.840752 35 H 6.300204 2.665856 4.490766 6.025697 6.375436 36 H 3.734555 5.616782 3.044339 3.327704 4.061553 37 H 2.444996 6.682758 8.103966 5.282092 6.153664 38 H 4.432458 8.060536 9.382642 7.233789 8.165058 39 H 6.776669 9.905843 11.098611 9.497345 10.454834 40 H 7.123215 9.273334 8.931294 9.029588 9.980309 41 H 4.917770 7.246453 6.658801 6.579560 7.520236 42 H 5.270228 6.495983 2.225276 3.351907 3.512036 43 H 4.668762 6.970732 3.800082 2.602741 2.692106 6 7 8 9 10 6 N 0.000000 7 N 2.247781 0.000000 8 N 2.184533 1.355009 0.000000 9 N 8.200691 6.631187 6.149731 0.000000 10 N 15.702547 14.236962 13.663935 7.611643 0.000000 11 C 1.353592 1.319130 2.091482 7.833139 15.434372 12 C 1.320954 2.197988 1.339849 7.202915 14.604555 13 C 3.609026 2.433203 1.453600 4.889959 12.319132 14 C 4.483763 2.891610 2.442889 3.775173 11.368228 15 C 4.969427 3.801087 3.317239 3.607499 10.977119 16 C 5.593647 4.298354 4.236032 4.030232 11.137828 17 C 6.183489 5.251714 5.165279 4.839745 11.396501 18 C 6.453615 5.917834 5.533740 5.121595 11.272859 19 C 5.704417 5.411411 4.761504 5.069226 11.464826 20 C 4.810166 4.323404 3.557583 4.527147 11.470922 21 C 5.796322 4.355881 3.770756 2.409013 9.944966 22 C 7.092587 5.402883 5.045237 1.299015 8.870305 23 C 9.187428 7.246340 7.168807 2.302978 7.766933 24 C 9.311983 7.570086 7.251568 1.377597 6.860636 25 C 10.643560 8.983185 8.578594 2.458431 5.386187 26 C 11.819303 10.044080 9.750931 3.742987 4.826471 27 C 13.054553 11.344084 10.982506 4.878277 3.505829 28 C 13.236109 11.694139 11.181949 5.072108 2.591250 29 C 12.206037 10.805722 10.183933 4.219499 3.506619 30 C 10.878668 9.433881 8.845515 2.835328 4.827855 31 C 14.595479 13.098791 12.549820 6.472218 1.157437 32 H 2.150196 2.100023 3.132844 8.591933 16.199974 33 H 2.148721 3.227014 2.129184 7.347697 14.522714 34 H 5.901525 4.282969 4.497280 4.112596 11.218464 35 H 7.489515 7.000141 6.616530 5.570062 11.041417 36 H 6.051557 4.899607 4.047391 2.564331 9.700987 37 H 10.040050 8.015982 8.055184 3.345968 7.735149 38 H 11.858477 9.959347 9.808215 4.102839 5.627018 39 H 13.962360 12.181621 11.889233 5.843238 3.487770 40 H 12.525928 11.279396 10.552210 4.848165 3.489211 41 H 10.104019 8.806794 8.111235 2.456363 5.644803 42 H 3.933979 3.308907 2.068321 4.953331 12.120257 43 H 4.151242 2.777627 2.083117 5.072083 12.368123 11 12 13 14 15 11 C 0.000000 12 C 2.092400 0.000000 13 C 3.481842 2.538983 0.000000 14 C 4.071935 3.612248 1.516190 0.000000 15 C 4.726621 4.146737 2.694147 1.565521 0.000000 16 C 5.125352 5.060794 3.899048 2.589938 1.479709 17 C 5.852971 5.748928 4.986521 3.820410 2.450930 18 C 6.420889 5.885534 5.302509 4.367424 2.817165 19 C 5.890688 4.971522 4.500836 3.879887 2.434225 20 C 4.951400 3.925950 3.174592 2.671138 1.469893 21 C 5.503554 4.802884 2.594443 1.468326 1.579390 22 C 6.624509 6.178644 3.870540 2.617722 2.687628 23 C 8.502329 8.398315 6.064402 4.790033 4.902078 24 C 8.809856 8.384266 6.022913 4.833759 4.743129 25 C 10.212654 9.656756 7.298537 6.185285 5.976212 26 C 11.293313 10.883449 8.496011 7.339610 7.186085 27 C 12.586235 12.073780 9.693303 8.585275 8.359977 28 C 12.905088 12.177408 9.855341 8.844185 8.512289 29 C 11.979962 11.102350 8.851382 7.920420 7.526049 30 C 10.615855 9.799336 7.525366 6.552556 6.200265 31 C 14.301845 13.512852 11.211509 10.236636 9.868096 32 H 1.080568 3.136638 4.464506 4.893448 5.507707 33 H 3.150447 1.079879 2.880433 4.054243 4.431533 34 H 5.196713 5.481980 4.174592 2.767025 2.219340 35 H 7.480146 6.934032 6.343479 5.373133 3.810917 36 H 5.977517 4.907320 2.751619 2.176292 2.208803 37 H 9.266947 9.315595 7.002463 5.729389 5.881259 38 H 11.218002 11.004149 8.615279 7.404679 7.355079 39 H 13.433874 13.014876 10.617274 9.482560 9.292940 40 H 12.410909 11.376346 9.220169 8.392805 7.927258 41 H 9.944715 8.983720 6.794691 5.918292 5.503512 42 H 4.148203 2.668095 1.085247 2.174292 2.903861 43 H 3.892534 3.181172 1.092797 2.117466 3.555527 16 17 18 19 20 16 C 0.000000 17 C 1.344024 0.000000 18 C 2.412100 1.447343 0.000000 19 C 2.768029 2.375131 1.347594 0.000000 20 C 2.437350 2.725151 2.347195 1.332155 0.000000 21 C 2.639475 3.740428 4.077258 3.654863 2.647907 22 C 3.120075 4.176490 4.704061 4.626676 3.881516 23 C 4.785348 5.665391 6.409992 6.688934 6.158738 24 C 4.866389 5.629361 6.073812 6.231596 5.778307 25 C 6.113549 6.703052 6.961253 7.138241 6.833646 26 C 7.163605 7.726161 8.094403 8.394983 8.124910 27 C 8.369106 8.830541 9.065986 9.361592 9.181737 28 C 8.666223 9.042171 9.055405 9.244696 9.137362 29 C 7.828383 8.192218 8.063875 8.125481 8.016803 30 C 6.525866 6.990373 6.958661 6.996543 6.786986 31 C 10.026310 10.330801 10.260659 10.451971 10.413465 32 H 5.674747 6.335011 7.028755 6.648864 5.809051 33 H 5.513728 6.107313 5.994119 4.904564 3.914391 34 H 1.081342 2.107774 3.395435 3.849161 3.427111 35 H 3.306529 2.183887 1.088531 2.159764 3.324204 36 H 3.478524 4.394356 4.396241 3.718903 2.719667 37 H 5.620017 6.449619 7.281586 7.661962 7.171525 38 H 7.199609 7.823499 8.373652 8.753992 8.433285 39 H 9.217511 9.671726 9.977976 10.340208 10.169295 40 H 8.331531 8.616952 8.311762 8.279261 8.236977 41 H 5.997397 6.450628 6.275833 6.165202 5.939919 42 H 4.302675 5.234419 5.254575 4.245459 2.946092 43 H 4.681992 5.872744 6.284486 5.531646 4.203662 21 22 23 24 25 21 C 0.000000 22 C 1.477245 0.000000 23 C 3.890013 2.424695 0.000000 24 C 3.615335 2.219686 1.365181 0.000000 25 C 4.863873 3.588240 2.539237 1.474589 0.000000 26 C 6.102664 4.727378 3.024335 2.507713 1.399354 27 C 7.282778 5.975585 4.406709 3.776976 2.419863 28 C 7.446781 6.306988 5.212049 4.269403 2.794938 29 C 6.477467 5.512143 4.953677 3.762120 2.419951 30 C 5.119034 4.128068 3.772813 2.484270 1.398544 31 C 8.822435 7.723024 6.622268 5.703204 4.228750 32 H 6.335117 7.344230 9.050100 9.480223 10.913734 33 H 5.012830 6.460047 8.788054 8.610938 9.787732 34 H 2.955903 3.079761 4.328190 4.707452 6.044088 35 H 4.916916 5.357955 6.827995 6.407792 7.115193 36 H 1.084766 2.124818 4.474681 3.906118 4.937097 37 H 4.931784 3.482984 1.079520 2.208567 2.944544 38 H 6.307097 4.853007 2.724850 2.737147 2.160387 39 H 8.228491 6.869871 5.065354 4.650505 3.402113 40 H 6.930904 6.143703 5.894721 4.629180 3.402339 41 H 4.456182 3.724900 4.038411 2.673246 2.143218 42 H 2.760368 4.149087 6.476701 6.206939 7.350181 43 H 3.056108 4.070741 6.034066 6.082081 7.353473 26 27 28 29 30 26 C 0.000000 27 C 1.383320 0.000000 28 C 2.406356 1.398421 0.000000 29 C 2.783111 2.420654 1.397380 0.000000 30 C 2.408784 2.783130 2.406332 1.384301 0.000000 31 C 3.717110 2.452574 1.433813 2.452814 3.718019 32 H 11.927887 13.249864 13.646816 12.779577 11.404802 33 H 11.075271 12.195597 12.176834 11.025476 9.777809 34 H 6.951914 8.229380 8.696857 7.998495 6.677235 35 H 8.184580 9.043100 8.964484 8.004296 7.025058 36 H 6.267815 7.326399 7.301427 6.202130 4.913314 37 H 2.912317 4.247984 5.289769 5.314805 4.315857 38 H 1.083703 2.128672 3.382115 3.866739 3.397265 39 H 2.144598 1.083733 2.154889 3.402397 3.866858 40 H 3.866966 3.402522 2.153804 1.083861 2.145812 41 H 3.386648 3.865612 3.390658 2.144083 1.082533 42 H 8.630132 9.737805 9.745118 8.638459 7.373126 43 H 8.478572 9.683167 9.906796 8.970505 7.657924 31 32 33 34 35 31 C 0.000000 32 H 15.057919 0.000000 33 H 13.463719 4.165759 0.000000 34 H 10.087730 5.612498 6.081998 0.000000 35 H 10.084213 8.055775 6.987714 4.187577 0.000000 36 H 8.615425 6.905346 4.886788 3.964933 5.169208 37 H 6.629224 9.735313 9.760634 5.037016 7.644348 38 H 4.579360 11.773836 11.296365 6.828263 8.515618 39 H 2.673219 14.054681 13.177703 8.998198 9.930652 40 H 2.673673 13.259130 11.199020 8.620692 8.196277 41 H 4.594156 10.785788 8.887851 6.295125 6.391606 42 H 11.047322 5.198203 2.576381 4.787851 6.241412 43 H 11.261518 4.796274 3.546986 4.770380 7.309551 36 37 38 39 40 36 H 0.000000 37 H 5.545404 0.000000 38 H 6.631426 2.243845 0.000000 39 H 8.330081 4.694800 2.451264 0.000000 40 H 6.510827 6.336617 4.950574 4.297233 0.000000 41 H 4.094498 4.789196 4.289468 4.949345 2.475968 42 H 2.497079 7.478868 8.880578 10.714659 8.884981 43 H 3.191452 6.906090 8.542672 10.567485 9.384816 41 42 43 41 H 0.000000 42 H 6.534848 0.000000 43 H 7.002381 1.775237 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3198154 0.0637399 0.0616083 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.1209235403 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-980.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= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2169. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 2843 1776. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2169. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2847 542. Error on total polarization charges = 0.00951 SCF Done: E(RCAM-B3LYP) = -1754.11767142 A.U. after 2 cycles NFock= 2 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 -0.000001082 0.000000120 -0.000000487 2 9 0.000000627 0.000001972 -0.000000448 3 9 0.000001431 -0.000000184 0.000000612 4 8 -0.000000525 -0.000000053 -0.000000170 5 1 -0.000000477 -0.000000012 -0.000000209 6 7 0.000000815 -0.000000326 0.000000438 7 7 0.000000015 -0.000000243 0.000000088 8 7 0.000000372 -0.000000587 0.000000350 9 7 -0.000000229 -0.000000228 0.000000014 10 7 -0.000000501 -0.000000400 -0.000000134 11 6 0.000000280 -0.000000122 0.000000156 12 6 0.000000834 -0.000000586 0.000000569 13 6 0.000000193 -0.000000795 0.000000352 14 6 0.000000051 -0.000000217 0.000000130 15 6 0.000000484 0.000000174 0.000000110 16 6 0.000000322 0.000000894 -0.000000183 17 6 0.000000748 0.000001448 -0.000000197 18 6 0.000001345 0.000001258 0.000000095 19 6 0.000001483 0.000000769 0.000000368 20 6 0.000001157 0.000000249 0.000000416 21 6 0.000000118 -0.000000277 0.000000125 22 6 -0.000000353 -0.000000126 -0.000000099 23 6 -0.000001231 0.000000136 -0.000000531 24 6 -0.000000728 -0.000000056 -0.000000282 25 6 -0.000000705 -0.000000134 -0.000000235 26 6 -0.000001152 0.000000006 -0.000000494 27 6 -0.000001127 -0.000000166 -0.000000466 28 6 -0.000000588 -0.000000277 -0.000000214 29 6 -0.000000107 -0.000000341 -0.000000001 30 6 -0.000000201 -0.000000334 0.000000016 31 6 -0.000000633 -0.000000227 0.000000080 32 1 0.000000085 0.000000140 -0.000000020 33 1 0.000001249 -0.000000831 0.000000794 34 1 -0.000000141 0.000000959 -0.000000396 35 1 0.000001612 0.000001602 0.000000063 36 1 0.000000393 -0.000000598 0.000000365 37 1 -0.000001639 0.000000264 -0.000000760 38 1 -0.000001559 0.000000156 -0.000000681 39 1 -0.000001485 0.000000037 -0.000000596 40 1 0.000000249 -0.000000520 0.000000306 41 1 0.000000159 -0.000000423 0.000000225 42 1 0.000000617 -0.000000970 0.000000595 43 1 -0.000000177 -0.000001149 0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001972 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000036 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 59 Trust test= 0.00D+00 RLast= 1.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00069 0.00225 0.00311 0.00400 0.01010 Eigenvalues --- 0.01248 0.01476 0.01535 0.01552 0.01819 Eigenvalues --- 0.01856 0.01921 0.01990 0.02066 0.02105 Eigenvalues --- 0.02122 0.02166 0.02174 0.02186 0.02211 Eigenvalues --- 0.02220 0.02234 0.02246 0.02253 0.02416 Eigenvalues --- 0.02441 0.02527 0.02590 0.02614 0.02664 Eigenvalues --- 0.02894 0.03709 0.04340 0.05316 0.05662 Eigenvalues --- 0.05723 0.05893 0.06621 0.06680 0.07530 Eigenvalues --- 0.08239 0.08538 0.09219 0.10315 0.12519 Eigenvalues --- 0.13048 0.15027 0.15746 0.15876 0.15988 Eigenvalues --- 0.16001 0.16006 0.16022 0.16039 0.16144 Eigenvalues --- 0.16655 0.17731 0.19864 0.20368 0.21099 Eigenvalues --- 0.22044 0.22412 0.22876 0.22942 0.23999 Eigenvalues --- 0.24091 0.24312 0.24345 0.24645 0.24999 Eigenvalues --- 0.25232 0.25862 0.26092 0.27246 0.27866 Eigenvalues --- 0.29176 0.30172 0.30737 0.31949 0.32561 Eigenvalues --- 0.33279 0.34063 0.34418 0.35007 0.35101 Eigenvalues --- 0.35311 0.35345 0.35422 0.35439 0.35475 Eigenvalues --- 0.35572 0.35634 0.35779 0.35850 0.35940 Eigenvalues --- 0.36020 0.36217 0.36936 0.40668 0.42347 Eigenvalues --- 0.42757 0.44279 0.44381 0.46086 0.46485 Eigenvalues --- 0.46904 0.48010 0.48401 0.49460 0.50177 Eigenvalues --- 0.50995 0.51372 0.52529 0.52966 0.53552 Eigenvalues --- 0.55354 0.56515 0.57203 0.59051 0.60907 Eigenvalues --- 0.64996 0.67594 1.35892 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-3.65189889D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.08462 0.91538 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000275 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29557 0.00000 -0.00000 0.00000 -0.00000 3.29557 R2 3.24120 -0.00000 0.00000 -0.00000 0.00000 3.24120 R3 2.54029 -0.00000 -0.00000 0.00000 -0.00000 2.54029 R4 2.55829 0.00000 -0.00000 0.00000 0.00000 2.55829 R5 1.85474 0.00000 -0.00000 0.00000 0.00000 1.85474 R6 2.60681 -0.00000 -0.00000 0.00000 0.00000 2.60681 R7 2.55792 0.00000 -0.00000 0.00000 -0.00000 2.55792 R8 2.49624 0.00000 -0.00000 0.00000 -0.00000 2.49624 R9 2.56060 -0.00000 0.00000 -0.00000 0.00000 2.56060 R10 2.49279 -0.00000 0.00000 -0.00000 0.00000 2.49279 R11 2.53195 0.00000 0.00000 -0.00000 0.00000 2.53195 R12 2.74691 -0.00000 0.00000 -0.00000 -0.00000 2.74691 R13 2.45478 0.00000 -0.00000 0.00000 0.00000 2.45478 R14 2.60328 -0.00000 0.00000 -0.00000 -0.00000 2.60328 R15 2.18724 -0.00000 -0.00000 0.00000 -0.00000 2.18724 R16 2.04198 0.00000 -0.00000 0.00000 -0.00000 2.04198 R17 2.04068 0.00000 -0.00000 0.00000 -0.00000 2.04068 R18 2.86518 -0.00000 0.00000 -0.00000 -0.00000 2.86518 R19 2.05082 0.00000 -0.00000 0.00000 -0.00000 2.05082 R20 2.06509 -0.00000 -0.00000 0.00000 -0.00000 2.06509 R21 2.95841 -0.00000 0.00000 -0.00000 0.00000 2.95841 R22 2.77473 -0.00000 0.00000 -0.00000 -0.00000 2.77473 R23 2.79624 -0.00000 0.00000 -0.00000 -0.00000 2.79624 R24 2.77770 0.00000 0.00000 -0.00000 -0.00000 2.77770 R25 2.98461 0.00000 -0.00000 0.00000 0.00000 2.98461 R26 2.53984 0.00000 -0.00000 0.00000 0.00000 2.53984 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73508 -0.00000 0.00000 -0.00000 -0.00000 2.73508 R29 2.54658 -0.00000 0.00000 -0.00000 0.00000 2.54658 R30 2.05703 -0.00000 0.00000 -0.00000 -0.00000 2.05703 R31 2.51741 0.00000 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1.86988 A3 1.79670 -0.00000 0.00000 -0.00000 0.00000 1.79670 A4 1.79596 0.00000 -0.00000 0.00000 -0.00000 1.79596 A5 1.90759 -0.00000 -0.00000 0.00000 -0.00000 1.90759 A6 2.09493 -0.00000 -0.00000 -0.00000 -0.00000 2.09493 A7 2.28055 0.00000 0.00000 0.00000 0.00000 2.28055 A8 1.95509 -0.00000 -0.00000 0.00000 0.00000 1.95509 A9 1.99818 -0.00000 0.00000 -0.00000 0.00000 1.99818 A10 2.15915 -0.00000 0.00000 -0.00000 -0.00000 2.15915 A11 2.12586 0.00000 -0.00000 0.00000 -0.00000 2.12586 A12 1.92630 -0.00000 0.00000 -0.00000 -0.00000 1.92630 A13 2.21175 -0.00000 0.00000 -0.00000 -0.00000 2.21175 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93156 0.00000 -0.00000 0.00000 -0.00000 1.93156 A16 1.88905 0.00000 0.00000 0.00000 0.00000 1.88905 A17 1.90171 -0.00000 -0.00000 0.00000 -0.00000 1.90171 A18 1.96073 -0.00000 0.00000 0.00000 0.00000 1.96073 A19 1.87438 0.00000 0.00000 -0.00000 -0.00000 1.87438 A20 1.90566 0.00000 0.00000 -0.00000 -0.00000 1.90566 A21 1.97085 0.00000 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0.04439 D54 3.04965 0.00000 -0.00000 0.00000 -0.00000 3.04965 D55 -2.50707 -0.00000 0.00000 -0.00000 -0.00000 -2.50707 D56 0.49819 -0.00000 0.00000 -0.00000 -0.00000 0.49819 D57 1.20736 -0.00000 -0.00000 0.00000 -0.00000 1.20736 D58 -2.07056 -0.00000 -0.00000 0.00000 -0.00000 -2.07056 D59 -0.21056 0.00000 -0.00000 0.00000 -0.00000 -0.21056 D60 -2.56404 0.00000 -0.00000 0.00000 -0.00000 -2.56404 D61 2.31460 0.00000 0.00000 -0.00000 -0.00000 2.31460 D62 -0.03889 0.00000 0.00000 -0.00000 -0.00000 -0.03889 D63 3.13411 -0.00000 -0.00000 0.00000 -0.00000 3.13411 D64 -0.20307 -0.00000 -0.00000 0.00000 -0.00000 -0.20307 D65 -0.02193 -0.00000 0.00000 0.00000 0.00000 -0.02193 D66 2.92408 -0.00000 0.00000 -0.00000 -0.00000 2.92408 D67 -2.84461 0.00000 -0.00000 -0.00000 -0.00000 -2.84461 D68 0.47833 0.00000 0.00000 -0.00000 -0.00000 0.47833 D69 0.48858 0.00000 -0.00000 0.00000 -0.00000 0.48858 D70 -2.47167 0.00000 0.00000 -0.00000 -0.00000 -2.47167 D71 -0.26095 0.00000 0.00000 -0.00000 0.00000 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0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D91 0.00039 -0.00000 -0.00000 0.00000 0.00000 0.00039 D92 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D93 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D94 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 D95 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D96 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D98 3.14154 0.00000 0.00000 -0.00000 0.00000 3.14154 D99 3.14059 -0.00000 -0.00000 -0.00000 -0.00000 3.14059 D100 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14116 0.00000 0.00000 -0.00000 0.00000 -3.14116 D103 3.14134 -0.00000 -0.00000 -0.00000 -0.00000 3.14134 D104 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D105 0.00020 -0.00000 -0.00000 0.00000 0.00000 0.00020 D106 3.14155 -0.00000 -0.00000 0.00000 0.00000 3.14155 D107 3.14147 -0.00000 -0.00000 0.00000 -0.00000 3.14147 D108 -0.00037 -0.00000 -0.00000 0.00000 -0.00000 -0.00037 D109 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D110 3.14128 0.00000 -0.00000 0.00000 0.00000 3.14128 D111 -3.14156 0.00000 0.00000 -0.00000 0.00000 -3.14156 D112 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 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=-3.384313D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.719790 5.281695 7.311792 2 9 0 -1.128782 7.884160 3.769973 3 9 0 3.828341 9.716995 3.940563 4 8 0 3.138034 5.679892 4.877276 5 1 0 3.379431 5.430002 3.959345 6 7 0 5.331463 7.395636 0.972572 7 7 0 4.505905 5.995417 2.525106 8 7 0 5.001343 7.111100 3.113190 9 7 0 2.013788 7.548696 8.470634 10 7 0 -0.436365 9.368655 15.443554 11 6 0 4.724157 6.216565 1.243090 12 6 0 5.483694 7.931688 2.170234 13 6 0 4.931725 7.264505 4.556995 14 6 0 3.526731 6.991185 5.057115 15 6 0 2.378586 8.046068 4.916257 16 6 0 1.041241 7.522774 4.559592 17 6 0 0.086280 8.351856 4.104539 18 6 0 0.279106 9.783046 4.201055 19 6 0 1.554885 10.216793 4.184876 20 6 0 2.587691 9.397969 4.378461 21 6 0 3.032918 7.619433 6.288957 22 6 0 2.283426 6.931338 7.359957 23 6 0 1.079228 5.486002 8.889682 24 6 0 1.328102 6.745121 9.354872 25 6 0 0.941332 7.293277 10.668016 26 6 0 0.251663 6.520059 11.608592 27 6 0 -0.104831 7.048515 12.836280 28 6 0 0.226588 8.371414 13.145603 29 6 0 0.915484 9.153910 12.215123 30 6 0 1.266901 8.614866 10.989469 31 6 0 -0.140330 8.923371 14.417032 32 1 0 4.435295 5.502920 0.484871 33 1 0 5.925238 8.890710 2.397068 34 1 0 0.835681 6.468166 4.681444 35 1 0 -0.580300 10.402369 4.451572 36 1 0 3.638394 8.424932 6.690562 37 1 0 0.566401 4.672209 9.379695 38 1 0 -0.012497 5.492830 11.386259 39 1 0 -0.638896 6.441532 13.557960 40 1 0 1.172149 10.179210 12.455197 41 1 0 1.800397 9.214590 10.263114 42 1 0 5.272306 8.263595 4.809151 43 1 0 5.593310 6.530929 5.024303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.237525 0.000000 3 F 5.956765 5.287859 0.000000 4 O 2.845495 4.928553 4.201446 0.000000 5 H 3.743701 5.136413 4.310473 0.981486 0.000000 6 N 7.595962 7.056832 4.056729 4.796001 4.073691 7 N 5.584282 6.071800 4.038905 2.739222 1.909367 8 N 5.634143 6.213488 2.975092 2.938074 2.484485 9 N 2.562937 5.664319 5.340006 4.203401 5.167744 10 N 9.352957 11.787946 12.273054 11.748597 12.726364 11 C 6.835886 6.589606 4.509086 4.001389 3.131295 12 C 6.901091 6.803401 3.010246 4.230932 3.726563 13 C 4.673004 6.142729 2.759013 2.414726 2.476327 14 C 3.357224 4.912020 2.961029 1.379462 1.914181 15 C 3.716766 3.693482 2.417801 2.485371 2.959928 16 C 3.613512 2.337327 3.600795 2.809569 3.194858 17 C 4.730826 1.344266 3.986667 4.129130 4.404902 18 C 5.658128 2.402863 3.559394 5.046445 5.349713 19 C 5.844655 3.579859 2.340532 4.854817 5.127689 20 C 5.128488 4.058824 1.353788 3.791542 4.067833 21 C 2.869758 4.871869 3.247679 2.401190 3.215707 22 C 1.743940 5.043711 4.673211 2.908638 3.875486 23 C 1.715167 6.069423 7.067722 4.513942 5.440799 24 C 2.543464 6.206834 6.663180 4.945647 5.920236 25 C 3.989573 7.226168 7.711540 6.400091 7.377152 26 C 4.706530 8.075292 9.044981 7.372084 8.335594 27 C 6.080367 9.162135 10.085852 8.702588 9.672623 28 C 6.768262 9.485614 9.975769 9.169843 10.147889 29 C 6.299493 8.781335 8.790343 8.417394 9.385967 30 C 4.984019 7.641620 7.580418 7.033784 8.001799 31 C 8.197944 10.743224 11.231055 10.595979 11.573917 32 H 7.350493 6.886302 5.483487 4.583386 3.632098 33 H 7.407111 7.256529 2.731685 4.922326 4.571470 34 H 3.017961 2.587458 4.478817 2.441424 2.840752 35 H 6.300204 2.665856 4.490766 6.025697 6.375436 36 H 3.734555 5.616782 3.044339 3.327703 4.061553 37 H 2.444996 6.682758 8.103966 5.282092 6.153664 38 H 4.432458 8.060544 9.382643 7.233788 8.165058 39 H 6.776669 9.905850 11.098612 9.497345 10.454834 40 H 7.123215 9.273331 8.931293 9.029588 9.980309 41 H 4.917770 7.246449 6.658800 6.579560 7.520236 42 H 5.270228 6.495983 2.225276 3.351907 3.512036 43 H 4.668762 6.970732 3.800082 2.602741 2.692106 6 7 8 9 10 6 N 0.000000 7 N 2.247781 0.000000 8 N 2.184533 1.355009 0.000000 9 N 8.200691 6.631187 6.149731 0.000000 10 N 15.702546 14.236962 13.663934 7.611643 0.000000 11 C 1.353592 1.319130 2.091482 7.833139 15.434372 12 C 1.320954 2.197988 1.339849 7.202915 14.604554 13 C 3.609026 2.433203 1.453600 4.889959 12.319132 14 C 4.483763 2.891610 2.442889 3.775173 11.368228 15 C 4.969427 3.801088 3.317239 3.607499 10.977120 16 C 5.593646 4.298355 4.236032 4.030233 11.137829 17 C 6.183488 5.251715 5.165279 4.839746 11.396503 18 C 6.453614 5.917835 5.533740 5.121596 11.272861 19 C 5.704416 5.411412 4.761504 5.069227 11.464827 20 C 4.810166 4.323405 3.557583 4.527147 11.470922 21 C 5.796322 4.355881 3.770756 2.409013 9.944966 22 C 7.092587 5.402883 5.045237 1.299015 8.870306 23 C 9.187428 7.246341 7.168807 2.302978 7.766933 24 C 9.311983 7.570086 7.251568 1.377597 6.860636 25 C 10.643559 8.983185 8.578594 2.458431 5.386187 26 C 11.819303 10.044080 9.750930 3.742987 4.826471 27 C 13.054553 11.344083 10.982505 4.878277 3.505830 28 C 13.236108 11.694139 11.181949 5.072108 2.591250 29 C 12.206037 10.805722 10.183933 4.219499 3.506619 30 C 10.878668 9.433881 8.845516 2.835328 4.827855 31 C 14.595479 13.098791 12.549820 6.472218 1.157437 32 H 2.150196 2.100023 3.132844 8.591933 16.199974 33 H 2.148721 3.227014 2.129184 7.347697 14.522714 34 H 5.901524 4.282970 4.497280 4.112597 11.218465 35 H 7.489515 7.000142 6.616530 5.570063 11.041420 36 H 6.051557 4.899607 4.047392 2.564331 9.700987 37 H 10.040049 8.015982 8.055184 3.345968 7.735149 38 H 11.858476 9.959347 9.808214 4.102839 5.627018 39 H 13.962360 12.181621 11.889232 5.843238 3.487770 40 H 12.525928 11.279396 10.552210 4.848165 3.489211 41 H 10.104019 8.806794 8.111236 2.456363 5.644803 42 H 3.933979 3.308907 2.068321 4.953330 12.120256 43 H 4.151242 2.777627 2.083117 5.072083 12.368122 11 12 13 14 15 11 C 0.000000 12 C 2.092400 0.000000 13 C 3.481842 2.538983 0.000000 14 C 4.071935 3.612248 1.516190 0.000000 15 C 4.726621 4.146737 2.694147 1.565521 0.000000 16 C 5.125352 5.060794 3.899048 2.589938 1.479709 17 C 5.852971 5.748927 4.986520 3.820410 2.450930 18 C 6.420890 5.885533 5.302509 4.367424 2.817165 19 C 5.890689 4.971521 4.500836 3.879887 2.434225 20 C 4.951401 3.925949 3.174592 2.671138 1.469893 21 C 5.503554 4.802884 2.594443 1.468326 1.579390 22 C 6.624509 6.178644 3.870540 2.617722 2.687628 23 C 8.502329 8.398314 6.064402 4.790033 4.902078 24 C 8.809856 8.384266 6.022913 4.833759 4.743129 25 C 10.212653 9.656755 7.298537 6.185285 5.976212 26 C 11.293313 10.883448 8.496010 7.339610 7.186086 27 C 12.586235 12.073780 9.693302 8.585274 8.359978 28 C 12.905088 12.177407 9.855341 8.844185 8.512289 29 C 11.979962 11.102349 8.851382 7.920420 7.526049 30 C 10.615855 9.799336 7.525366 6.552556 6.200264 31 C 14.301845 13.512852 11.211508 10.236636 9.868096 32 H 1.080568 3.136638 4.464506 4.893448 5.507707 33 H 3.150447 1.079879 2.880433 4.054243 4.431532 34 H 5.196713 5.481979 4.174592 2.767025 2.219340 35 H 7.480146 6.934031 6.343479 5.373134 3.810918 36 H 5.977518 4.907320 2.751619 2.176292 2.208803 37 H 9.266947 9.315595 7.002463 5.729389 5.881259 38 H 11.218001 11.004148 8.615278 7.404679 7.355082 39 H 13.433874 13.014876 10.617273 9.482559 9.292941 40 H 12.410909 11.376346 9.220169 8.392805 7.927257 41 H 9.944715 8.983720 6.794692 5.918292 5.503510 42 H 4.148203 2.668095 1.085247 2.174292 2.903861 43 H 3.892534 3.181173 1.092797 2.117466 3.555527 16 17 18 19 20 16 C 0.000000 17 C 1.344024 0.000000 18 C 2.412100 1.447343 0.000000 19 C 2.768029 2.375131 1.347594 0.000000 20 C 2.437350 2.725151 2.347195 1.332155 0.000000 21 C 2.639475 3.740428 4.077258 3.654863 2.647907 22 C 3.120075 4.176490 4.704062 4.626676 3.881516 23 C 4.785349 5.665391 6.409992 6.688934 6.158738 24 C 4.866390 5.629362 6.073813 6.231597 5.778307 25 C 6.113550 6.703053 6.961255 7.138242 6.833647 26 C 7.163607 7.726166 8.094407 8.394986 8.124911 27 C 8.369109 8.830545 9.065990 9.361594 9.181738 28 C 8.666224 9.042173 9.055407 9.244697 9.137363 29 C 7.828383 8.192218 8.063874 8.125480 8.016802 30 C 6.525865 6.990372 6.958660 6.996542 6.786985 31 C 10.026311 10.330803 10.260660 10.451972 10.413465 32 H 5.674747 6.335012 7.028756 6.648864 5.809052 33 H 5.513727 6.107312 5.994117 4.904563 3.914390 34 H 1.081342 2.107774 3.395435 3.849161 3.427111 35 H 3.306529 2.183887 1.088531 2.159764 3.324204 36 H 3.478524 4.394357 4.396241 3.718903 2.719667 37 H 5.620017 6.449619 7.281586 7.661962 7.171525 38 H 7.199613 7.823505 8.373658 8.753996 8.433287 39 H 9.217515 9.671731 9.977981 10.340212 10.169297 40 H 8.331530 8.616950 8.311759 8.279258 8.236976 41 H 5.997394 6.450624 6.275829 6.165198 5.939916 42 H 4.302675 5.234419 5.254575 4.245459 2.946092 43 H 4.681992 5.872744 6.284486 5.531647 4.203662 21 22 23 24 25 21 C 0.000000 22 C 1.477245 0.000000 23 C 3.890013 2.424695 0.000000 24 C 3.615335 2.219686 1.365181 0.000000 25 C 4.863873 3.588240 2.539237 1.474589 0.000000 26 C 6.102664 4.727378 3.024336 2.507713 1.399354 27 C 7.282778 5.975585 4.406709 3.776976 2.419863 28 C 7.446781 6.306988 5.212049 4.269403 2.794938 29 C 6.477467 5.512143 4.953677 3.762120 2.419951 30 C 5.119034 4.128068 3.772813 2.484270 1.398544 31 C 8.822435 7.723024 6.622268 5.703204 4.228750 32 H 6.335117 7.344230 9.050100 9.480223 10.913734 33 H 5.012830 6.460046 8.788053 8.610937 9.787731 34 H 2.955904 3.079761 4.328190 4.707453 6.044089 35 H 4.916916 5.357956 6.827995 6.407793 7.115194 36 H 1.084766 2.124818 4.474681 3.906118 4.937097 37 H 4.931784 3.482985 1.079520 2.208567 2.944544 38 H 6.307097 4.853007 2.724850 2.737147 2.160387 39 H 8.228491 6.869871 5.065354 4.650505 3.402113 40 H 6.930904 6.143703 5.894721 4.629180 3.402339 41 H 4.456182 3.724900 4.038411 2.673246 2.143218 42 H 2.760368 4.149087 6.476701 6.206939 7.350180 43 H 3.056108 4.070741 6.034066 6.082080 7.353473 26 27 28 29 30 26 C 0.000000 27 C 1.383320 0.000000 28 C 2.406356 1.398421 0.000000 29 C 2.783111 2.420654 1.397380 0.000000 30 C 2.408784 2.783130 2.406332 1.384301 0.000000 31 C 3.717110 2.452574 1.433813 2.452814 3.718019 32 H 11.927887 13.249865 13.646816 12.779577 11.404802 33 H 11.075270 12.195596 12.176834 11.025475 9.777809 34 H 6.951917 8.229382 8.696858 7.998494 6.677234 35 H 8.184585 9.043105 8.964486 8.004295 7.025057 36 H 6.267815 7.326398 7.301427 6.202130 4.913314 37 H 2.912317 4.247984 5.289769 5.314805 4.315857 38 H 1.083703 2.128672 3.382115 3.866739 3.397265 39 H 2.144598 1.083733 2.154889 3.402397 3.866858 40 H 3.866966 3.402522 2.153804 1.083861 2.145812 41 H 3.386648 3.865612 3.390658 2.144083 1.082533 42 H 8.630131 9.737804 9.745118 8.638459 7.373126 43 H 8.478570 9.683165 9.906795 8.970505 7.657925 31 32 33 34 35 31 C 0.000000 32 H 15.057920 0.000000 33 H 13.463719 4.165759 0.000000 34 H 10.087731 5.612498 6.081997 0.000000 35 H 10.084216 8.055775 6.987712 4.187577 0.000000 36 H 8.615424 6.905346 4.886788 3.964933 5.169208 37 H 6.629224 9.735312 9.760633 5.037017 7.644348 38 H 4.579360 11.773836 11.296364 6.828268 8.515625 39 H 2.673219 14.054681 13.177702 8.998202 9.930658 40 H 2.673673 13.259130 11.199020 8.620691 8.196273 41 H 4.594156 10.785788 8.887851 6.295123 6.391601 42 H 11.047322 5.198203 2.576381 4.787851 6.241412 43 H 11.261517 4.796274 3.546986 4.770380 7.309551 36 37 38 39 40 36 H 0.000000 37 H 5.545404 0.000000 38 H 6.631425 2.243845 0.000000 39 H 8.330081 4.694800 2.451264 0.000000 40 H 6.510828 6.336617 4.950574 4.297233 0.000000 41 H 4.094499 4.789196 4.289468 4.949345 2.475968 42 H 2.497080 7.478868 8.880576 10.714658 8.884981 43 H 3.191452 6.906090 8.542669 10.567482 9.384818 41 42 43 41 H 0.000000 42 H 6.534850 0.000000 43 H 7.002383 1.775237 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3198153 0.0637399 0.0616083 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.1208988255 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-980.chk" B after Tr= -0.000004 0.000003 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2938. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2077 261. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2938. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2888 849. Error on total polarization charges = 0.00951 SCF Done: E(RCAM-B3LYP) = -1754.11767142 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001050 0.000000126 -0.000000474 2 9 0.000000612 0.000001974 -0.000000443 3 9 0.000001360 -0.000000204 0.000000626 4 8 -0.000000521 -0.000000073 -0.000000177 5 1 -0.000000483 -0.000000003 -0.000000198 6 7 0.000000822 -0.000000328 0.000000454 7 7 -0.000000024 -0.000000237 0.000000086 8 7 0.000000382 -0.000000576 0.000000348 9 7 -0.000000251 -0.000000203 -0.000000033 10 7 -0.000000544 -0.000000355 -0.000000053 11 6 0.000000268 -0.000000108 0.000000145 12 6 0.000000861 -0.000000603 0.000000562 13 6 0.000000217 -0.000000792 0.000000350 14 6 0.000000041 -0.000000239 0.000000104 15 6 0.000000486 0.000000247 0.000000087 16 6 0.000000326 0.000000894 -0.000000185 17 6 0.000000744 0.000001382 -0.000000179 18 6 0.000001348 0.000001278 0.000000093 19 6 0.000001596 0.000000734 0.000000378 20 6 0.000001161 0.000000277 0.000000374 21 6 0.000000099 -0.000000272 0.000000155 22 6 -0.000000355 -0.000000141 -0.000000090 23 6 -0.000001210 0.000000113 -0.000000535 24 6 -0.000000741 -0.000000066 -0.000000283 25 6 -0.000000696 -0.000000130 -0.000000241 26 6 -0.000001205 0.000000005 -0.000000464 27 6 -0.000001134 -0.000000001 -0.000000432 28 6 -0.000000621 -0.000000235 -0.000000119 29 6 -0.000000151 -0.000000429 0.000000127 30 6 -0.000000161 -0.000000309 0.000000061 31 6 -0.000000531 -0.000000370 -0.000000233 32 1 0.000000076 0.000000144 -0.000000019 33 1 0.000001255 -0.000000840 0.000000797 34 1 -0.000000143 0.000000959 -0.000000397 35 1 0.000001581 0.000001620 0.000000078 36 1 0.000000398 -0.000000595 0.000000369 37 1 -0.000001634 0.000000257 -0.000000751 38 1 -0.000001586 0.000000152 -0.000000703 39 1 -0.000001506 0.000000047 -0.000000638 40 1 0.000000278 -0.000000548 0.000000295 41 1 0.000000196 -0.000000432 0.000000225 42 1 0.000000615 -0.000000970 0.000000595 43 1 -0.000000175 -0.000001151 0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001974 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 0.000000095 RMS 0.000000013 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 60 DE= 1.36D-12 DEPred=-3.38D-12 R=-4.03D-01 Trust test=-4.03D-01 RLast= 1.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00080 0.00205 0.00268 0.00391 0.01018 Eigenvalues --- 0.01252 0.01476 0.01533 0.01566 0.01818 Eigenvalues --- 0.01855 0.01918 0.01985 0.02065 0.02105 Eigenvalues --- 0.02122 0.02165 0.02177 0.02181 0.02210 Eigenvalues --- 0.02220 0.02234 0.02245 0.02260 0.02418 Eigenvalues --- 0.02446 0.02528 0.02587 0.02614 0.02683 Eigenvalues --- 0.02884 0.03703 0.04124 0.05304 0.05659 Eigenvalues --- 0.05717 0.05891 0.06605 0.06681 0.07526 Eigenvalues --- 0.08288 0.08508 0.09205 0.10269 0.12470 Eigenvalues --- 0.13049 0.14901 0.15761 0.15878 0.15985 Eigenvalues --- 0.16001 0.16004 0.16017 0.16032 0.16134 Eigenvalues --- 0.16683 0.17723 0.19862 0.20345 0.21100 Eigenvalues --- 0.22043 0.22457 0.22892 0.22937 0.23997 Eigenvalues --- 0.24090 0.24295 0.24338 0.24665 0.24999 Eigenvalues --- 0.25227 0.25840 0.26097 0.27266 0.27786 Eigenvalues --- 0.29125 0.30123 0.30730 0.31950 0.32560 Eigenvalues --- 0.33279 0.34056 0.34406 0.35002 0.35103 Eigenvalues --- 0.35303 0.35345 0.35423 0.35436 0.35475 Eigenvalues --- 0.35572 0.35627 0.35749 0.35846 0.35902 Eigenvalues --- 0.36010 0.36211 0.36931 0.40585 0.42340 Eigenvalues --- 0.42756 0.44237 0.44377 0.46086 0.46493 Eigenvalues --- 0.46894 0.47922 0.48376 0.49466 0.50186 Eigenvalues --- 0.50954 0.51362 0.52548 0.52961 0.53507 Eigenvalues --- 0.55137 0.56512 0.57155 0.59084 0.60924 Eigenvalues --- 0.64994 0.67534 1.33752 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-2.88884957D-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: 0.81606 0.18394 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29557 -0.00000 0.00000 -0.00000 -0.00000 3.29557 R2 3.24120 0.00000 -0.00000 0.00000 0.00000 3.24120 R3 2.54029 -0.00000 0.00000 -0.00000 -0.00000 2.54029 R4 2.55829 -0.00000 -0.00000 -0.00000 -0.00000 2.55829 R5 1.85474 0.00000 -0.00000 0.00000 0.00000 1.85474 R6 2.60681 0.00000 -0.00000 0.00000 0.00000 2.60681 R7 2.55792 -0.00000 0.00000 -0.00000 -0.00000 2.55792 R8 2.49624 -0.00000 0.00000 -0.00000 -0.00000 2.49624 R9 2.56060 -0.00000 -0.00000 -0.00000 -0.00000 2.56060 R10 2.49279 0.00000 -0.00000 0.00000 0.00000 2.49279 R11 2.53195 0.00000 -0.00000 0.00000 0.00000 2.53195 R12 2.74691 -0.00000 0.00000 -0.00000 0.00000 2.74691 R13 2.45478 -0.00000 -0.00000 0.00000 0.00000 2.45478 R14 2.60328 0.00000 0.00000 -0.00000 -0.00000 2.60328 R15 2.18724 0.00000 0.00000 0.00000 0.00000 2.18724 R16 2.04198 -0.00000 0.00000 -0.00000 -0.00000 2.04198 R17 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R18 2.86518 0.00000 0.00000 -0.00000 0.00000 2.86518 R19 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R20 2.06509 -0.00000 0.00000 -0.00000 -0.00000 2.06509 R21 2.95841 0.00000 -0.00000 -0.00000 -0.00000 2.95841 R22 2.77473 0.00000 0.00000 0.00000 0.00000 2.77473 R23 2.79624 0.00000 0.00000 0.00000 0.00000 2.79624 R24 2.77770 -0.00000 0.00000 0.00000 0.00000 2.77770 R25 2.98461 -0.00000 -0.00000 0.00000 0.00000 2.98461 R26 2.53984 -0.00000 -0.00000 -0.00000 -0.00000 2.53984 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73508 0.00000 0.00000 0.00000 0.00000 2.73508 R29 2.54658 0.00000 -0.00000 0.00000 0.00000 2.54658 R30 2.05703 0.00000 0.00000 0.00000 0.00000 2.05703 R31 2.51741 -0.00000 -0.00000 -0.00000 -0.00000 2.51741 R32 2.79159 -0.00000 0.00000 -0.00000 -0.00000 2.79159 R33 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R34 2.57982 0.00000 -0.00000 0.00000 0.00000 2.57982 R35 2.04000 0.00000 0.00000 -0.00000 -0.00000 2.04000 R36 2.78657 0.00000 -0.00000 0.00000 0.00000 2.78657 R37 2.64440 0.00000 -0.00000 0.00000 0.00000 2.64440 R38 2.64287 0.00000 -0.00000 0.00000 0.00000 2.64287 R39 2.61410 -0.00000 0.00000 -0.00000 -0.00000 2.61410 R40 2.04790 0.00000 0.00000 0.00000 0.00000 2.04790 R41 2.64263 -0.00000 -0.00000 -0.00000 -0.00000 2.64263 R42 2.04796 -0.00000 -0.00000 -0.00000 -0.00000 2.04796 R43 2.64066 -0.00000 -0.00000 -0.00000 -0.00000 2.64066 R44 2.70951 -0.00000 -0.00000 -0.00000 -0.00000 2.70951 R45 2.61595 -0.00000 0.00000 -0.00000 -0.00000 2.61595 R46 2.04820 -0.00000 -0.00000 -0.00000 -0.00000 2.04820 R47 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 A1 1.55341 -0.00000 -0.00000 0.00000 0.00000 1.55341 A2 1.86988 -0.00000 -0.00000 -0.00000 -0.00000 1.86988 A3 1.79670 -0.00000 -0.00000 -0.00000 -0.00000 1.79670 A4 1.79596 -0.00000 0.00000 0.00000 0.00000 1.79596 A5 1.90759 0.00000 0.00000 -0.00000 -0.00000 1.90759 A6 2.09493 -0.00000 0.00000 0.00000 0.00000 2.09493 A7 2.28055 -0.00000 -0.00000 -0.00000 -0.00000 2.28055 A8 1.95509 -0.00000 -0.00000 -0.00000 -0.00000 1.95509 A9 1.99818 0.00000 -0.00000 0.00000 -0.00000 1.99818 A10 2.15915 -0.00000 0.00000 0.00000 0.00000 2.15915 A11 2.12586 -0.00000 0.00000 -0.00000 -0.00000 2.12586 A12 1.92630 0.00000 0.00000 0.00000 0.00000 1.92630 A13 2.21175 -0.00000 0.00000 -0.00000 -0.00000 2.21175 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93156 -0.00000 0.00000 0.00000 0.00000 1.93156 A16 1.88905 -0.00000 -0.00000 0.00000 0.00000 1.88905 A17 1.90171 0.00000 0.00000 0.00000 0.00000 1.90171 A18 1.96073 0.00000 -0.00000 -0.00000 -0.00000 1.96073 A19 1.87438 -0.00000 0.00000 -0.00000 -0.00000 1.87438 A20 1.90566 -0.00000 0.00000 -0.00000 -0.00000 1.90566 A21 1.97085 -0.00000 0.00000 -0.00000 -0.00000 1.97085 A22 2.00660 -0.00000 0.00000 -0.00000 -0.00000 2.00660 A23 2.00571 -0.00000 0.00000 -0.00000 -0.00000 2.00571 A24 2.12758 0.00000 -0.00000 0.00000 0.00000 2.12758 A25 2.10743 0.00000 -0.00000 0.00000 0.00000 2.10743 A26 2.03334 -0.00000 -0.00000 0.00000 0.00000 2.03334 A27 2.15115 -0.00000 0.00000 0.00000 0.00000 2.15115 A28 1.94512 0.00000 -0.00000 -0.00000 -0.00000 1.94512 A29 2.08105 -0.00000 -0.00000 -0.00000 -0.00000 2.08105 A30 2.10308 0.00000 0.00000 -0.00000 -0.00000 2.10308 A31 2.10090 0.00000 0.00000 -0.00000 -0.00000 2.10090 A32 2.08237 -0.00000 -0.00000 -0.00000 -0.00000 2.08237 A33 2.09983 0.00000 -0.00000 0.00000 0.00000 2.09983 A34 2.10817 0.00000 0.00000 -0.00000 0.00000 2.10817 A35 2.07266 0.00000 0.00000 -0.00000 -0.00000 2.07266 A36 2.08603 -0.00000 -0.00000 0.00000 0.00000 2.08603 A37 2.03041 0.00000 -0.00000 -0.00000 -0.00000 2.03041 A38 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A39 2.17374 0.00000 0.00000 0.00000 0.00000 2.17374 A40 2.13458 0.00000 0.00000 0.00000 0.00000 2.13458 A41 2.05494 0.00000 0.00000 0.00000 0.00000 2.05494 A42 2.11606 0.00000 0.00000 0.00000 0.00000 2.11606 A43 2.10389 -0.00000 -0.00000 -0.00000 -0.00000 2.10389 A44 2.18899 0.00000 -0.00000 0.00000 0.00000 2.18899 A45 2.02706 -0.00000 0.00000 0.00000 0.00000 2.02706 A46 2.14808 -0.00000 -0.00000 -0.00000 -0.00000 2.14808 A47 1.93097 0.00000 0.00000 0.00000 0.00000 1.93097 A48 1.93977 0.00000 0.00000 0.00000 0.00000 1.93977 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19514 -0.00000 -0.00000 0.00000 0.00000 2.19514 A51 2.09882 -0.00000 0.00000 -0.00000 -0.00000 2.09882 A52 1.93399 -0.00000 0.00000 -0.00000 -0.00000 1.93399 A53 2.10042 0.00000 -0.00000 0.00000 0.00000 2.10042 A54 2.24876 -0.00000 0.00000 -0.00000 -0.00000 2.24876 A55 1.99327 -0.00000 -0.00000 0.00000 0.00000 1.99327 A56 2.07751 -0.00000 0.00000 -0.00000 0.00000 2.07751 A57 2.21240 0.00000 -0.00000 -0.00000 -0.00000 2.21240 A58 2.12049 0.00000 -0.00000 -0.00000 -0.00000 2.12049 A59 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A60 2.07417 -0.00000 -0.00000 -0.00000 -0.00000 2.07417 A61 2.10884 -0.00000 -0.00000 -0.00000 -0.00000 2.10884 A62 2.10133 -0.00000 0.00000 -0.00000 -0.00000 2.10133 A63 2.07302 0.00000 0.00000 0.00000 0.00000 2.07302 A64 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A65 2.09906 -0.00000 -0.00000 -0.00000 -0.00000 2.09906 A66 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A67 2.09357 0.00000 0.00000 -0.00000 0.00000 2.09357 A68 2.09401 -0.00000 -0.00000 -0.00000 -0.00000 2.09401 A69 2.09561 -0.00000 0.00000 0.00000 0.00000 2.09561 A70 2.09054 0.00000 -0.00000 0.00000 0.00000 2.09054 A71 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A72 2.09943 -0.00000 0.00000 -0.00000 -0.00000 2.09943 A73 2.10875 -0.00000 0.00000 -0.00000 -0.00000 2.10875 A74 2.07604 0.00000 -0.00000 -0.00000 -0.00000 2.07604 A75 2.09840 0.00000 0.00000 0.00000 0.00000 2.09840 A76 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 A77 3.14190 -0.00000 -0.00000 -0.00000 -0.00000 3.14190 D1 0.00965 0.00000 0.00000 0.00000 0.00000 0.00965 D2 3.12617 0.00000 0.00000 0.00000 0.00000 3.12617 D3 -0.00834 -0.00000 0.00000 -0.00000 0.00000 -0.00834 D4 3.13917 -0.00000 0.00000 -0.00000 0.00000 3.13917 D5 -0.81251 -0.00000 -0.00000 -0.00000 -0.00000 -0.81251 D6 1.73710 0.00000 -0.00000 -0.00000 -0.00000 1.73710 D7 2.95829 -0.00000 -0.00000 -0.00000 -0.00000 2.95829 D8 -0.00830 -0.00000 0.00000 -0.00000 -0.00000 -0.00830 D9 3.13388 -0.00000 -0.00000 0.00000 -0.00000 3.13388 D10 0.00790 0.00000 -0.00000 0.00000 0.00000 0.00790 D11 -3.13075 -0.00000 0.00000 -0.00000 -0.00000 -3.13075 D12 0.00008 -0.00000 -0.00000 0.00000 0.00000 0.00008 D13 3.12682 -0.00000 0.00000 -0.00000 -0.00000 3.12682 D14 0.00520 0.00000 0.00000 -0.00000 -0.00000 0.00520 D15 -3.13696 0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00531 -0.00000 0.00000 -0.00000 -0.00000 -0.00531 D17 3.13347 0.00000 -0.00000 0.00000 0.00000 3.13347 D18 -3.12995 0.00000 -0.00000 0.00000 0.00000 -3.12995 D19 0.00882 0.00000 -0.00000 0.00000 0.00000 0.00882 D20 -0.87255 0.00000 0.00000 0.00000 0.00000 -0.87255 D21 -3.02817 0.00000 0.00000 0.00000 0.00000 -3.02817 D22 1.18465 0.00000 0.00000 0.00000 0.00000 1.18465 D23 2.25057 0.00000 0.00000 -0.00000 0.00000 2.25057 D24 0.09494 0.00000 0.00000 -0.00000 0.00000 0.09494 D25 -1.97542 -0.00000 0.00000 -0.00000 0.00000 -1.97542 D26 -0.00811 -0.00000 -0.00000 -0.00000 -0.00000 -0.00811 D27 -3.12616 -0.00000 -0.00000 -0.00000 -0.00000 -3.12616 D28 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D29 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D30 1.14774 0.00000 0.00000 -0.00000 -0.00000 1.14774 D31 -1.35553 0.00000 -0.00000 0.00000 0.00000 -1.35553 D32 -2.66388 -0.00000 0.00000 -0.00000 -0.00000 -2.66388 D33 -3.02174 0.00000 0.00000 -0.00000 -0.00000 -3.02174 D34 0.75818 0.00000 -0.00000 0.00000 0.00000 0.75818 D35 -0.55017 -0.00000 0.00000 -0.00000 -0.00000 -0.55017 D36 -0.92609 -0.00000 0.00000 -0.00000 -0.00000 -0.92609 D37 2.85383 0.00000 -0.00000 0.00000 0.00000 2.85383 D38 1.54548 -0.00000 0.00000 -0.00000 -0.00000 1.54548 D39 -0.03978 0.00000 0.00000 0.00000 0.00000 -0.03978 D40 -2.56417 0.00000 0.00000 -0.00000 -0.00000 -2.56417 D41 2.45156 0.00000 0.00000 0.00000 0.00000 2.45156 D42 -0.07283 0.00000 0.00000 -0.00000 -0.00000 -0.07284 D43 0.09949 -0.00000 -0.00000 -0.00000 -0.00000 0.09949 D44 2.67134 0.00000 -0.00000 0.00000 -0.00000 2.67134 D45 -2.35967 -0.00000 -0.00000 -0.00000 -0.00000 -2.35967 D46 0.21218 0.00000 -0.00000 0.00000 0.00000 0.21218 D47 -2.85956 -0.00000 -0.00000 -0.00000 -0.00000 -2.85957 D48 0.29633 -0.00000 -0.00000 -0.00000 -0.00000 0.29633 D49 -0.26482 -0.00000 -0.00000 -0.00000 -0.00000 -0.26482 D50 2.89107 0.00000 -0.00000 -0.00000 -0.00000 2.89107 D51 2.31201 -0.00000 -0.00000 -0.00000 -0.00000 2.31201 D52 -0.81528 0.00000 -0.00000 -0.00000 -0.00000 -0.81528 D53 0.04439 0.00000 0.00000 0.00000 0.00000 0.04439 D54 3.04965 0.00000 0.00000 0.00000 0.00000 3.04965 D55 -2.50707 0.00000 0.00000 0.00000 0.00000 -2.50707 D56 0.49819 0.00000 0.00000 0.00000 0.00000 0.49819 D57 1.20736 0.00000 0.00000 0.00000 0.00000 1.20736 D58 -2.07056 0.00000 0.00000 0.00000 0.00000 -2.07056 D59 -0.21056 -0.00000 0.00000 0.00000 0.00000 -0.21056 D60 -2.56404 -0.00000 0.00000 0.00000 0.00000 -2.56404 D61 2.31460 -0.00000 0.00000 -0.00000 -0.00000 2.31460 D62 -0.03889 -0.00000 0.00000 -0.00000 -0.00000 -0.03889 D63 3.13411 0.00000 0.00000 0.00000 0.00000 3.13411 D64 -0.20307 0.00000 0.00000 0.00000 0.00000 -0.20307 D65 -0.02193 -0.00000 -0.00000 0.00000 -0.00000 -0.02193 D66 2.92408 -0.00000 0.00000 0.00000 0.00000 2.92408 D67 -2.84461 -0.00000 0.00000 -0.00000 -0.00000 -2.84461 D68 0.47833 -0.00000 0.00000 0.00000 0.00000 0.47833 D69 0.48858 -0.00000 0.00000 -0.00000 -0.00000 0.48858 D70 -2.47167 -0.00000 0.00000 0.00000 0.00000 -2.47167 D71 -0.26095 0.00000 -0.00000 0.00000 0.00000 -0.26095 D72 2.68648 -0.00000 -0.00000 0.00000 -0.00000 2.68648 D73 2.75805 0.00000 -0.00000 -0.00000 -0.00000 2.75805 D74 -0.24238 0.00000 -0.00000 -0.00000 -0.00000 -0.24238 D75 -0.09830 -0.00000 0.00000 -0.00000 -0.00000 -0.09830 D76 3.01678 0.00000 0.00000 -0.00000 -0.00000 3.01678 D77 1.23909 -0.00000 0.00000 -0.00000 -0.00000 1.23908 D78 -1.92903 0.00000 0.00000 -0.00000 -0.00000 -1.92903 D79 -2.69401 -0.00000 0.00000 -0.00000 -0.00000 -2.69401 D80 0.42107 0.00000 0.00000 -0.00000 -0.00000 0.42107 D81 0.00583 0.00000 -0.00000 -0.00000 -0.00000 0.00583 D82 -3.13555 -0.00000 0.00000 -0.00000 -0.00000 -3.13555 D83 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14086 D84 -0.00052 -0.00000 -0.00000 -0.00000 -0.00000 -0.00052 D85 -3.13423 -0.00000 -0.00000 -0.00000 -0.00000 -3.13423 D86 0.00737 -0.00000 -0.00000 -0.00000 -0.00000 0.00737 D87 0.00714 -0.00000 -0.00000 -0.00000 -0.00000 0.00714 D88 -3.13444 -0.00000 -0.00000 0.00000 -0.00000 -3.13444 D89 -3.14119 0.00000 -0.00000 0.00000 -0.00000 -3.14119 D90 0.00100 0.00000 -0.00000 0.00000 0.00000 0.00100 D91 0.00039 0.00000 -0.00000 -0.00000 -0.00000 0.00039 D92 -3.14060 -0.00000 -0.00000 0.00000 0.00000 -3.14060 D93 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D94 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 D95 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D96 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D97 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D98 3.14154 -0.00000 -0.00000 0.00000 0.00000 3.14154 D99 3.14059 0.00000 0.00000 -0.00000 -0.00000 3.14059 D100 -0.00064 0.00000 0.00000 -0.00000 0.00000 -0.00064 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D103 3.14134 0.00000 0.00000 -0.00000 -0.00000 3.14134 D104 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D105 0.00020 0.00000 -0.00000 -0.00000 -0.00000 0.00020 D106 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 D107 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D108 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 D109 -0.00022 -0.00000 -0.00000 0.00000 0.00000 -0.00022 D110 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D111 -3.14156 -0.00000 -0.00000 0.00000 0.00000 -3.14156 D112 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.535622D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7439 -DE/DX = 0.0 ! ! R2 R(1,23) 1.7152 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3443 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3538 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9815 -DE/DX = 0.0 ! ! R6 R(4,14) 1.3795 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3536 -DE/DX = 0.0 ! ! R8 R(6,12) 1.321 -DE/DX = 0.0 ! ! R9 R(7,8) 1.355 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3191 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3398 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4536 -DE/DX = 0.0 ! ! R13 R(9,22) 1.299 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3776 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1574 -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) 1.0852 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0928 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5655 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4683 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4797 -DE/DX = 0.0 ! ! R24 R(15,20) 1.4699 -DE/DX = 0.0 ! ! R25 R(15,21) 1.5794 -DE/DX = 0.0 ! ! R26 R(16,17) 1.344 -DE/DX = 0.0 ! ! R27 R(16,34) 1.0813 -DE/DX = 0.0 ! ! R28 R(17,18) 1.4473 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3476 -DE/DX = 0.0 ! ! R30 R(18,35) 1.0885 -DE/DX = 0.0 ! ! R31 R(19,20) 1.3322 -DE/DX = 0.0 ! ! R32 R(21,22) 1.4772 -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) 1.3985 -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) 1.3984 -DE/DX = 0.0 ! ! R42 R(27,39) 1.0837 -DE/DX = 0.0 ! ! R43 R(28,29) 1.3974 -DE/DX = 0.0 ! ! R44 R(28,31) 1.4338 -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) 89.0041 -DE/DX = 0.0 ! ! A2 A(5,4,14) 107.1363 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.9436 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.9009 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.2967 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.0308 -DE/DX = 0.0 ! ! A7 A(12,8,13) 130.6656 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.0183 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.4874 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.71 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.8026 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3691 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.724 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.9067 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.6702 -DE/DX = 0.0 ! ! A16 A(8,13,42) 108.2347 -DE/DX = 0.0 ! ! A17 A(8,13,43) 108.9599 -DE/DX = 0.0 ! ! A18 A(14,13,42) 112.3416 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.394 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.1861 -DE/DX = 0.0 ! ! A21 A(4,14,13) 112.9213 -DE/DX = 0.0 ! ! A22 A(4,14,15) 114.9699 -DE/DX = 0.0 ! ! A23 A(4,14,21) 114.9187 -DE/DX = 0.0 ! ! A24 A(13,14,15) 121.9016 -DE/DX = 0.0 ! ! A25 A(13,14,21) 120.7467 -DE/DX = 0.0 ! ! A26 A(14,15,16) 116.5018 -DE/DX = 0.0 ! ! A27 A(14,15,20) 123.2518 -DE/DX = 0.0 ! ! A28 A(16,15,20) 111.4471 -DE/DX = 0.0 ! ! A29 A(16,15,21) 119.2354 -DE/DX = 0.0 ! ! A30 A(20,15,21) 120.4974 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.3725 -DE/DX = 0.0 ! ! A32 A(15,16,34) 119.311 -DE/DX = 0.0 ! ! A33 A(17,16,34) 120.3114 -DE/DX = 0.0 ! ! A34 A(2,17,16) 120.789 -DE/DX = 0.0 ! ! A35 A(2,17,18) 118.7544 -DE/DX = 0.0 ! ! A36 A(16,17,18) 119.521 -DE/DX = 0.0 ! ! A37 A(17,18,19) 116.334 -DE/DX = 0.0 ! ! A38 A(17,18,35) 118.214 -DE/DX = 0.0 ! ! A39 A(19,18,35) 124.5463 -DE/DX = 0.0 ! ! A40 A(18,19,20) 122.3025 -DE/DX = 0.0 ! ! A41 A(3,20,15) 117.7396 -DE/DX = 0.0 ! ! A42 A(3,20,19) 121.2414 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.5438 -DE/DX = 0.0 ! ! A44 A(14,21,22) 125.4198 -DE/DX = 0.0 ! ! A45 A(14,21,36) 116.1418 -DE/DX = 0.0 ! ! A46 A(15,21,22) 123.0758 -DE/DX = 0.0 ! ! A47 A(15,21,36) 110.6362 -DE/DX = 0.0 ! ! A48 A(22,21,36) 111.1406 -DE/DX = 0.0 ! ! A49 A(1,22,9) 113.9589 -DE/DX = 0.0 ! ! A50 A(1,22,21) 125.7721 -DE/DX = 0.0 ! ! A51 A(9,22,21) 120.2535 -DE/DX = 0.0 ! ! A52 A(1,23,24) 110.8094 -DE/DX = 0.0 ! ! A53 A(1,23,37) 120.3451 -DE/DX = 0.0 ! ! A54 A(24,23,37) 128.8445 -DE/DX = 0.0 ! ! A55 A(9,24,23) 114.2059 -DE/DX = 0.0 ! ! A56 A(9,24,25) 119.0327 -DE/DX = 0.0 ! ! A57 A(23,24,25) 126.7614 -DE/DX = 0.0 ! ! A58 A(24,25,26) 121.4951 -DE/DX = 0.0 ! ! A59 A(24,25,30) 119.6635 -DE/DX = 0.0 ! ! A60 A(26,25,30) 118.8414 -DE/DX = 0.0 ! ! A61 A(25,26,27) 120.8274 -DE/DX = 0.0 ! ! A62 A(25,26,38) 120.3975 -DE/DX = 0.0 ! ! A63 A(27,26,38) 118.7751 -DE/DX = 0.0 ! ! A64 A(26,27,28) 119.7768 -DE/DX = 0.0 ! ! A65 A(26,27,39) 120.2674 -DE/DX = 0.0 ! ! A66 A(28,27,39) 119.9559 -DE/DX = 0.0 ! ! A67 A(27,28,29) 119.9524 -DE/DX = 0.0 ! ! A68 A(27,28,31) 119.9777 -DE/DX = 0.0 ! ! A69 A(29,28,31) 120.0698 -DE/DX = 0.0 ! ! A70 A(28,29,30) 119.7793 -DE/DX = 0.0 ! ! A71 A(28,29,40) 119.9319 -DE/DX = 0.0 ! ! A72 A(30,29,40) 120.2888 -DE/DX = 0.0 ! ! A73 A(25,30,29) 120.8226 -DE/DX = 0.0 ! ! A74 A(25,30,41) 118.9482 -DE/DX = 0.0 ! ! A75 A(29,30,41) 120.2292 -DE/DX = 0.0 ! ! A76 L(10,31,28,39,-1) 179.9891 -DE/DX = 0.0 ! ! A77 L(10,31,28,39,-2) 180.0177 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) 0.5527 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 179.1165 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.478 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.8615 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -46.5531 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) 99.5286 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 169.4974 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) -0.4754 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.5579 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) 0.4524 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) -179.3786 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) 0.0045 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) 179.1538 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.298 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.7346 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) -0.3041 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) 179.5346 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) -179.3331 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) 0.5056 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) -49.9933 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -173.5015 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) 67.8754 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) 128.9481 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 5.4399 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) -113.1832 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) -0.4649 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -179.1159 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) 0.0836 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.9276 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.7607 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -77.666 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -152.6288 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -173.1327 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 43.4406 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -31.5222 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -53.0611 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) 163.5122 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 88.5494 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.2793 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -146.9163 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 140.4639 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -4.1731 -DE/DX = 0.0 ! ! D43 D(4,14,21,22) 5.7002 -DE/DX = 0.0 ! ! D44 D(4,14,21,36) 153.0567 -DE/DX = 0.0 ! ! D45 D(13,14,21,22) -135.1993 -DE/DX = 0.0 ! ! D46 D(13,14,21,36) 12.1572 -DE/DX = 0.0 ! ! D47 D(14,15,16,17) -163.841 -DE/DX = 0.0 ! ! D48 D(14,15,16,34) 16.9786 -DE/DX = 0.0 ! ! D49 D(20,15,16,17) -15.1733 -DE/DX = 0.0 ! ! D50 D(20,15,16,34) 165.6462 -DE/DX = 0.0 ! ! D51 D(21,15,16,17) 132.4686 -DE/DX = 0.0 ! ! D52 D(21,15,16,34) -46.7119 -DE/DX = 0.0 ! ! D53 D(14,15,20,3) 2.5433 -DE/DX = 0.0 ! ! D54 D(14,15,20,19) 174.7319 -DE/DX = 0.0 ! ! D55 D(16,15,20,3) -143.6446 -DE/DX = 0.0 ! ! D56 D(16,15,20,19) 28.544 -DE/DX = 0.0 ! ! D57 D(21,15,20,3) 69.1769 -DE/DX = 0.0 ! ! D58 D(21,15,20,19) -118.6345 -DE/DX = 0.0 ! ! D59 D(16,15,21,22) -12.064 -DE/DX = 0.0 ! ! D60 D(16,15,21,36) -146.9087 -DE/DX = 0.0 ! ! D61 D(20,15,21,22) 132.6167 -DE/DX = 0.0 ! ! D62 D(20,15,21,36) -2.228 -DE/DX = 0.0 ! ! D63 D(15,16,17,2) 179.5711 -DE/DX = 0.0 ! ! D64 D(15,16,17,18) -11.6348 -DE/DX = 0.0 ! ! D65 D(34,16,17,2) -1.2567 -DE/DX = 0.0 ! ! D66 D(34,16,17,18) 167.5374 -DE/DX = 0.0 ! ! D67 D(2,17,18,19) -162.984 -DE/DX = 0.0 ! ! D68 D(2,17,18,35) 27.4061 -DE/DX = 0.0 ! ! D69 D(16,17,18,19) 27.9937 -DE/DX = 0.0 ! ! D70 D(16,17,18,35) -141.6163 -DE/DX = 0.0 ! ! D71 D(17,18,19,20) -14.9513 -DE/DX = 0.0 ! ! D72 D(35,18,19,20) 153.9241 -DE/DX = 0.0 ! ! D73 D(18,19,20,3) 158.0247 -DE/DX = 0.0 ! ! D74 D(18,19,20,15) -13.8873 -DE/DX = 0.0 ! ! D75 D(14,21,22,1) -5.6319 -DE/DX = 0.0 ! ! D76 D(14,21,22,9) 172.8486 -DE/DX = 0.0 ! ! D77 D(15,21,22,1) 70.9944 -DE/DX = 0.0 ! ! D78 D(15,21,22,9) -110.5251 -DE/DX = 0.0 ! ! D79 D(36,21,22,1) -154.3552 -DE/DX = 0.0 ! ! D80 D(36,21,22,9) 24.1254 -DE/DX = 0.0 ! ! D81 D(1,23,24,9) 0.334 -DE/DX = 0.0 ! ! D82 D(1,23,24,25) -179.6539 -DE/DX = 0.0 ! ! D83 D(37,23,24,9) 179.9578 -DE/DX = 0.0 ! ! D84 D(37,23,24,25) -0.03 -DE/DX = 0.0 ! ! D85 D(9,24,25,26) -179.5782 -DE/DX = 0.0 ! ! D86 D(9,24,25,30) 0.4223 -DE/DX = 0.0 ! ! D87 D(23,24,25,26) 0.4091 -DE/DX = 0.0 ! ! D88 D(23,24,25,30) -179.5904 -DE/DX = 0.0 ! ! D89 D(24,25,26,27) -179.9771 -DE/DX = 0.0 ! ! D90 D(24,25,26,38) 0.0574 -DE/DX = 0.0 ! ! D91 D(30,25,26,27) 0.0225 -DE/DX = 0.0 ! ! D92 D(30,25,26,38) -179.943 -DE/DX = 0.0 ! ! D93 D(24,25,30,29) 179.9951 -DE/DX = 0.0 ! ! D94 D(24,25,30,41) 0.0006 -DE/DX = 0.0 ! ! D95 D(26,25,30,29) -0.0044 -DE/DX = 0.0 ! ! D96 D(26,25,30,41) -179.9989 -DE/DX = 0.0 ! ! D97 D(25,26,27,28) -0.0234 -DE/DX = 0.0 ! ! D98 D(25,26,27,39) 179.9972 -DE/DX = 0.0 ! ! D99 D(38,26,27,28) 179.9427 -DE/DX = 0.0 ! ! D100 D(38,26,27,39) -0.0367 -DE/DX = 0.0 ! ! D101 D(26,27,28,29) 0.0062 -DE/DX = 0.0 ! ! D102 D(26,27,28,31) -179.975 -DE/DX = 0.0 ! ! D103 D(39,27,28,29) 179.9857 -DE/DX = 0.0 ! ! D104 D(39,27,28,31) 0.0045 -DE/DX = 0.0 ! ! D105 D(27,28,29,30) 0.0116 -DE/DX = 0.0 ! ! D106 D(27,28,29,40) 179.9974 -DE/DX = 0.0 ! ! D107 D(31,28,29,30) 179.9927 -DE/DX = 0.0 ! ! D108 D(31,28,29,40) -0.0214 -DE/DX = 0.0 ! ! D109 D(28,29,30,25) -0.0124 -DE/DX = 0.0 ! ! D110 D(28,29,30,41) 179.982 -DE/DX = 0.0 ! ! D111 D(40,29,30,25) -179.9982 -DE/DX = 0.0 ! ! D112 D(40,29,30,41) -0.0038 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.719790 5.281695 7.311792 2 9 0 -1.128782 7.884160 3.769973 3 9 0 3.828341 9.716995 3.940563 4 8 0 3.138034 5.679892 4.877276 5 1 0 3.379431 5.430002 3.959345 6 7 0 5.331463 7.395636 0.972572 7 7 0 4.505905 5.995417 2.525106 8 7 0 5.001343 7.111100 3.113190 9 7 0 2.013788 7.548696 8.470634 10 7 0 -0.436365 9.368655 15.443554 11 6 0 4.724157 6.216565 1.243090 12 6 0 5.483694 7.931688 2.170234 13 6 0 4.931725 7.264505 4.556995 14 6 0 3.526731 6.991185 5.057115 15 6 0 2.378586 8.046068 4.916257 16 6 0 1.041241 7.522774 4.559592 17 6 0 0.086280 8.351856 4.104539 18 6 0 0.279106 9.783046 4.201055 19 6 0 1.554885 10.216793 4.184876 20 6 0 2.587691 9.397969 4.378461 21 6 0 3.032918 7.619433 6.288957 22 6 0 2.283426 6.931338 7.359957 23 6 0 1.079228 5.486002 8.889682 24 6 0 1.328102 6.745121 9.354872 25 6 0 0.941332 7.293277 10.668016 26 6 0 0.251663 6.520059 11.608592 27 6 0 -0.104831 7.048515 12.836280 28 6 0 0.226588 8.371414 13.145603 29 6 0 0.915484 9.153910 12.215123 30 6 0 1.266901 8.614866 10.989469 31 6 0 -0.140330 8.923371 14.417032 32 1 0 4.435295 5.502920 0.484871 33 1 0 5.925238 8.890710 2.397068 34 1 0 0.835681 6.468166 4.681444 35 1 0 -0.580300 10.402369 4.451572 36 1 0 3.638394 8.424932 6.690562 37 1 0 0.566401 4.672209 9.379695 38 1 0 -0.012497 5.492830 11.386259 39 1 0 -0.638896 6.441532 13.557960 40 1 0 1.172149 10.179210 12.455197 41 1 0 1.800397 9.214590 10.263114 42 1 0 5.272306 8.263595 4.809151 43 1 0 5.593310 6.530929 5.024303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.237525 0.000000 3 F 5.956765 5.287859 0.000000 4 O 2.845495 4.928553 4.201446 0.000000 5 H 3.743701 5.136413 4.310473 0.981486 0.000000 6 N 7.595962 7.056832 4.056729 4.796001 4.073691 7 N 5.584282 6.071800 4.038905 2.739222 1.909367 8 N 5.634143 6.213488 2.975092 2.938074 2.484485 9 N 2.562937 5.664319 5.340006 4.203401 5.167744 10 N 9.352957 11.787946 12.273054 11.748597 12.726364 11 C 6.835886 6.589606 4.509086 4.001389 3.131295 12 C 6.901091 6.803401 3.010246 4.230932 3.726563 13 C 4.673004 6.142729 2.759013 2.414726 2.476327 14 C 3.357224 4.912020 2.961029 1.379462 1.914181 15 C 3.716766 3.693482 2.417801 2.485371 2.959928 16 C 3.613512 2.337327 3.600795 2.809569 3.194858 17 C 4.730826 1.344266 3.986667 4.129130 4.404902 18 C 5.658128 2.402863 3.559394 5.046445 5.349713 19 C 5.844655 3.579859 2.340532 4.854817 5.127689 20 C 5.128488 4.058824 1.353788 3.791542 4.067833 21 C 2.869758 4.871869 3.247679 2.401190 3.215707 22 C 1.743940 5.043711 4.673211 2.908638 3.875486 23 C 1.715167 6.069423 7.067722 4.513942 5.440799 24 C 2.543464 6.206834 6.663180 4.945647 5.920236 25 C 3.989573 7.226168 7.711540 6.400091 7.377152 26 C 4.706530 8.075292 9.044981 7.372084 8.335594 27 C 6.080367 9.162135 10.085852 8.702588 9.672623 28 C 6.768262 9.485614 9.975769 9.169843 10.147889 29 C 6.299493 8.781335 8.790343 8.417394 9.385967 30 C 4.984019 7.641620 7.580418 7.033784 8.001799 31 C 8.197944 10.743224 11.231055 10.595979 11.573917 32 H 7.350493 6.886302 5.483487 4.583386 3.632098 33 H 7.407111 7.256529 2.731685 4.922326 4.571470 34 H 3.017961 2.587458 4.478817 2.441424 2.840752 35 H 6.300204 2.665856 4.490766 6.025697 6.375436 36 H 3.734555 5.616782 3.044339 3.327703 4.061553 37 H 2.444996 6.682758 8.103966 5.282092 6.153664 38 H 4.432458 8.060544 9.382643 7.233788 8.165058 39 H 6.776669 9.905850 11.098612 9.497345 10.454834 40 H 7.123215 9.273331 8.931293 9.029588 9.980309 41 H 4.917770 7.246449 6.658800 6.579560 7.520236 42 H 5.270228 6.495983 2.225276 3.351907 3.512036 43 H 4.668762 6.970732 3.800082 2.602741 2.692106 6 7 8 9 10 6 N 0.000000 7 N 2.247781 0.000000 8 N 2.184533 1.355009 0.000000 9 N 8.200691 6.631187 6.149731 0.000000 10 N 15.702546 14.236962 13.663934 7.611643 0.000000 11 C 1.353592 1.319130 2.091482 7.833139 15.434372 12 C 1.320954 2.197988 1.339849 7.202915 14.604554 13 C 3.609026 2.433203 1.453600 4.889959 12.319132 14 C 4.483763 2.891610 2.442889 3.775173 11.368228 15 C 4.969427 3.801088 3.317239 3.607499 10.977120 16 C 5.593646 4.298355 4.236032 4.030233 11.137829 17 C 6.183488 5.251715 5.165279 4.839746 11.396503 18 C 6.453614 5.917835 5.533740 5.121596 11.272861 19 C 5.704416 5.411412 4.761504 5.069227 11.464827 20 C 4.810166 4.323405 3.557583 4.527147 11.470922 21 C 5.796322 4.355881 3.770756 2.409013 9.944966 22 C 7.092587 5.402883 5.045237 1.299015 8.870306 23 C 9.187428 7.246341 7.168807 2.302978 7.766933 24 C 9.311983 7.570086 7.251568 1.377597 6.860636 25 C 10.643559 8.983185 8.578594 2.458431 5.386187 26 C 11.819303 10.044080 9.750930 3.742987 4.826471 27 C 13.054553 11.344083 10.982505 4.878277 3.505830 28 C 13.236108 11.694139 11.181949 5.072108 2.591250 29 C 12.206037 10.805722 10.183933 4.219499 3.506619 30 C 10.878668 9.433881 8.845516 2.835328 4.827855 31 C 14.595479 13.098791 12.549820 6.472218 1.157437 32 H 2.150196 2.100023 3.132844 8.591933 16.199974 33 H 2.148721 3.227014 2.129184 7.347697 14.522714 34 H 5.901524 4.282970 4.497280 4.112597 11.218465 35 H 7.489515 7.000142 6.616530 5.570063 11.041420 36 H 6.051557 4.899607 4.047392 2.564331 9.700987 37 H 10.040049 8.015982 8.055184 3.345968 7.735149 38 H 11.858476 9.959347 9.808214 4.102839 5.627018 39 H 13.962360 12.181621 11.889232 5.843238 3.487770 40 H 12.525928 11.279396 10.552210 4.848165 3.489211 41 H 10.104019 8.806794 8.111236 2.456363 5.644803 42 H 3.933979 3.308907 2.068321 4.953330 12.120256 43 H 4.151242 2.777627 2.083117 5.072083 12.368122 11 12 13 14 15 11 C 0.000000 12 C 2.092400 0.000000 13 C 3.481842 2.538983 0.000000 14 C 4.071935 3.612248 1.516190 0.000000 15 C 4.726621 4.146737 2.694147 1.565521 0.000000 16 C 5.125352 5.060794 3.899048 2.589938 1.479709 17 C 5.852971 5.748927 4.986520 3.820410 2.450930 18 C 6.420890 5.885533 5.302509 4.367424 2.817165 19 C 5.890689 4.971521 4.500836 3.879887 2.434225 20 C 4.951401 3.925949 3.174592 2.671138 1.469893 21 C 5.503554 4.802884 2.594443 1.468326 1.579390 22 C 6.624509 6.178644 3.870540 2.617722 2.687628 23 C 8.502329 8.398314 6.064402 4.790033 4.902078 24 C 8.809856 8.384266 6.022913 4.833759 4.743129 25 C 10.212653 9.656755 7.298537 6.185285 5.976212 26 C 11.293313 10.883448 8.496010 7.339610 7.186086 27 C 12.586235 12.073780 9.693302 8.585274 8.359978 28 C 12.905088 12.177407 9.855341 8.844185 8.512289 29 C 11.979962 11.102349 8.851382 7.920420 7.526049 30 C 10.615855 9.799336 7.525366 6.552556 6.200264 31 C 14.301845 13.512852 11.211508 10.236636 9.868096 32 H 1.080568 3.136638 4.464506 4.893448 5.507707 33 H 3.150447 1.079879 2.880433 4.054243 4.431532 34 H 5.196713 5.481979 4.174592 2.767025 2.219340 35 H 7.480146 6.934031 6.343479 5.373134 3.810918 36 H 5.977518 4.907320 2.751619 2.176292 2.208803 37 H 9.266947 9.315595 7.002463 5.729389 5.881259 38 H 11.218001 11.004148 8.615278 7.404679 7.355082 39 H 13.433874 13.014876 10.617273 9.482559 9.292941 40 H 12.410909 11.376346 9.220169 8.392805 7.927257 41 H 9.944715 8.983720 6.794692 5.918292 5.503510 42 H 4.148203 2.668095 1.085247 2.174292 2.903861 43 H 3.892534 3.181173 1.092797 2.117466 3.555527 16 17 18 19 20 16 C 0.000000 17 C 1.344024 0.000000 18 C 2.412100 1.447343 0.000000 19 C 2.768029 2.375131 1.347594 0.000000 20 C 2.437350 2.725151 2.347195 1.332155 0.000000 21 C 2.639475 3.740428 4.077258 3.654863 2.647907 22 C 3.120075 4.176490 4.704062 4.626676 3.881516 23 C 4.785349 5.665391 6.409992 6.688934 6.158738 24 C 4.866390 5.629362 6.073813 6.231597 5.778307 25 C 6.113550 6.703053 6.961255 7.138242 6.833647 26 C 7.163607 7.726166 8.094407 8.394986 8.124911 27 C 8.369109 8.830545 9.065990 9.361594 9.181738 28 C 8.666224 9.042173 9.055407 9.244697 9.137363 29 C 7.828383 8.192218 8.063874 8.125480 8.016802 30 C 6.525865 6.990372 6.958660 6.996542 6.786985 31 C 10.026311 10.330803 10.260660 10.451972 10.413465 32 H 5.674747 6.335012 7.028756 6.648864 5.809052 33 H 5.513727 6.107312 5.994117 4.904563 3.914390 34 H 1.081342 2.107774 3.395435 3.849161 3.427111 35 H 3.306529 2.183887 1.088531 2.159764 3.324204 36 H 3.478524 4.394357 4.396241 3.718903 2.719667 37 H 5.620017 6.449619 7.281586 7.661962 7.171525 38 H 7.199613 7.823505 8.373658 8.753996 8.433287 39 H 9.217515 9.671731 9.977981 10.340212 10.169297 40 H 8.331530 8.616950 8.311759 8.279258 8.236976 41 H 5.997394 6.450624 6.275829 6.165198 5.939916 42 H 4.302675 5.234419 5.254575 4.245459 2.946092 43 H 4.681992 5.872744 6.284486 5.531647 4.203662 21 22 23 24 25 21 C 0.000000 22 C 1.477245 0.000000 23 C 3.890013 2.424695 0.000000 24 C 3.615335 2.219686 1.365181 0.000000 25 C 4.863873 3.588240 2.539237 1.474589 0.000000 26 C 6.102664 4.727378 3.024336 2.507713 1.399354 27 C 7.282778 5.975585 4.406709 3.776976 2.419863 28 C 7.446781 6.306988 5.212049 4.269403 2.794938 29 C 6.477467 5.512143 4.953677 3.762120 2.419951 30 C 5.119034 4.128068 3.772813 2.484270 1.398544 31 C 8.822435 7.723024 6.622268 5.703204 4.228750 32 H 6.335117 7.344230 9.050100 9.480223 10.913734 33 H 5.012830 6.460046 8.788053 8.610937 9.787731 34 H 2.955904 3.079761 4.328190 4.707453 6.044089 35 H 4.916916 5.357956 6.827995 6.407793 7.115194 36 H 1.084766 2.124818 4.474681 3.906118 4.937097 37 H 4.931784 3.482985 1.079520 2.208567 2.944544 38 H 6.307097 4.853007 2.724850 2.737147 2.160387 39 H 8.228491 6.869871 5.065354 4.650505 3.402113 40 H 6.930904 6.143703 5.894721 4.629180 3.402339 41 H 4.456182 3.724900 4.038411 2.673246 2.143218 42 H 2.760368 4.149087 6.476701 6.206939 7.350180 43 H 3.056108 4.070741 6.034066 6.082080 7.353473 26 27 28 29 30 26 C 0.000000 27 C 1.383320 0.000000 28 C 2.406356 1.398421 0.000000 29 C 2.783111 2.420654 1.397380 0.000000 30 C 2.408784 2.783130 2.406332 1.384301 0.000000 31 C 3.717110 2.452574 1.433813 2.452814 3.718019 32 H 11.927887 13.249865 13.646816 12.779577 11.404802 33 H 11.075270 12.195596 12.176834 11.025475 9.777809 34 H 6.951917 8.229382 8.696858 7.998494 6.677234 35 H 8.184585 9.043105 8.964486 8.004295 7.025057 36 H 6.267815 7.326398 7.301427 6.202130 4.913314 37 H 2.912317 4.247984 5.289769 5.314805 4.315857 38 H 1.083703 2.128672 3.382115 3.866739 3.397265 39 H 2.144598 1.083733 2.154889 3.402397 3.866858 40 H 3.866966 3.402522 2.153804 1.083861 2.145812 41 H 3.386648 3.865612 3.390658 2.144083 1.082533 42 H 8.630131 9.737804 9.745118 8.638459 7.373126 43 H 8.478570 9.683165 9.906795 8.970505 7.657925 31 32 33 34 35 31 C 0.000000 32 H 15.057920 0.000000 33 H 13.463719 4.165759 0.000000 34 H 10.087731 5.612498 6.081997 0.000000 35 H 10.084216 8.055775 6.987712 4.187577 0.000000 36 H 8.615424 6.905346 4.886788 3.964933 5.169208 37 H 6.629224 9.735312 9.760633 5.037017 7.644348 38 H 4.579360 11.773836 11.296364 6.828268 8.515625 39 H 2.673219 14.054681 13.177702 8.998202 9.930658 40 H 2.673673 13.259130 11.199020 8.620691 8.196273 41 H 4.594156 10.785788 8.887851 6.295123 6.391601 42 H 11.047322 5.198203 2.576381 4.787851 6.241412 43 H 11.261517 4.796274 3.546986 4.770380 7.309551 36 37 38 39 40 36 H 0.000000 37 H 5.545404 0.000000 38 H 6.631425 2.243845 0.000000 39 H 8.330081 4.694800 2.451264 0.000000 40 H 6.510828 6.336617 4.950574 4.297233 0.000000 41 H 4.094499 4.789196 4.289468 4.949345 2.475968 42 H 2.497080 7.478868 8.880576 10.714658 8.884981 43 H 3.191452 6.906090 8.542669 10.567482 9.384818 41 42 43 41 H 0.000000 42 H 6.534850 0.000000 43 H 7.002383 1.775237 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3198153 0.0637399 0.0616083 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.00095 -24.79875 -24.78702 -19.25122 -14.51471 Alpha occ. eigenvalues -- -14.45329 -14.42123 -14.41644 -14.41183 -10.37331 Alpha occ. eigenvalues -- -10.36936 -10.35755 -10.34919 -10.34273 -10.33152 Alpha occ. eigenvalues -- -10.32459 -10.32177 -10.31831 -10.31364 -10.31189 Alpha occ. eigenvalues -- -10.31078 -10.30175 -10.30037 -10.29634 -10.28939 Alpha occ. eigenvalues -- -10.28846 -10.28740 -10.28141 -10.27693 -10.25047 Alpha occ. eigenvalues -- -8.06249 -6.02747 -6.02344 -6.02057 -1.31494 Alpha occ. eigenvalues -- -1.30653 -1.18680 -1.15049 -1.06807 -1.00527 Alpha occ. eigenvalues -- -0.99815 -0.99174 -0.96481 -0.94443 -0.93197 Alpha occ. eigenvalues -- -0.89522 -0.88933 -0.84879 -0.84528 -0.83845 Alpha occ. eigenvalues -- -0.83167 -0.80039 -0.74086 -0.72604 -0.72033 Alpha occ. eigenvalues -- -0.70308 -0.70023 -0.69633 -0.68543 -0.65690 Alpha occ. eigenvalues -- -0.64325 -0.63568 -0.63289 -0.62278 -0.61070 Alpha occ. eigenvalues -- -0.60742 -0.59119 -0.58373 -0.56662 -0.56286 Alpha occ. eigenvalues -- -0.55497 -0.54577 -0.54023 -0.53658 -0.53276 Alpha occ. eigenvalues -- -0.52278 -0.51580 -0.51073 -0.50657 -0.50584 Alpha occ. eigenvalues -- -0.50378 -0.49199 -0.48418 -0.47769 -0.47436 Alpha occ. eigenvalues -- -0.47002 -0.45648 -0.44844 -0.44573 -0.44171 Alpha occ. eigenvalues -- -0.43635 -0.43249 -0.42402 -0.42033 -0.40198 Alpha occ. eigenvalues -- -0.39614 -0.38938 -0.36613 -0.36121 -0.35780 Alpha occ. eigenvalues -- -0.35356 -0.34620 -0.34207 -0.33345 -0.32705 Alpha occ. eigenvalues -- -0.30767 -0.28649 -0.27020 Alpha virt. eigenvalues -- -0.05582 -0.02107 0.01401 0.03362 0.04355 Alpha virt. eigenvalues -- 0.06139 0.07633 0.08746 0.08923 0.09484 Alpha virt. eigenvalues -- 0.11137 0.12669 0.13678 0.15272 0.15862 Alpha virt. eigenvalues -- 0.16389 0.16784 0.17628 0.18218 0.18595 Alpha virt. eigenvalues -- 0.18908 0.19842 0.20117 0.20910 0.21301 Alpha virt. eigenvalues -- 0.21887 0.22733 0.23400 0.24307 0.24760 Alpha virt. eigenvalues -- 0.24996 0.25546 0.25989 0.26717 0.28671 Alpha virt. eigenvalues -- 0.28943 0.29781 0.30210 0.30682 0.31194 Alpha virt. eigenvalues -- 0.32691 0.33440 0.34911 0.35574 0.35959 Alpha virt. eigenvalues -- 0.37606 0.38111 0.38524 0.40144 0.40810 Alpha virt. eigenvalues -- 0.41452 0.42360 0.43444 0.44949 0.45695 Alpha virt. eigenvalues -- 0.46219 0.47887 0.48882 0.50749 0.52016 Alpha virt. eigenvalues -- 0.52679 0.53846 0.54955 0.55103 0.55270 Alpha virt. eigenvalues -- 0.56320 0.56753 0.57502 0.57577 0.58248 Alpha virt. eigenvalues -- 0.59085 0.59543 0.59794 0.60383 0.60551 Alpha virt. eigenvalues -- 0.60830 0.61367 0.61573 0.62276 0.62930 Alpha virt. eigenvalues -- 0.63692 0.63810 0.64057 0.64811 0.65186 Alpha virt. eigenvalues -- 0.65586 0.65704 0.66164 0.67378 0.67805 Alpha virt. eigenvalues -- 0.68317 0.68928 0.70201 0.70615 0.70855 Alpha virt. eigenvalues -- 0.71118 0.71371 0.72186 0.72499 0.73421 Alpha virt. eigenvalues -- 0.73579 0.74602 0.75217 0.76060 0.76727 Alpha virt. eigenvalues -- 0.77536 0.78147 0.79409 0.79919 0.81276 Alpha virt. eigenvalues -- 0.81809 0.82420 0.83067 0.83551 0.84076 Alpha virt. eigenvalues -- 0.84091 0.84877 0.85191 0.85558 0.87049 Alpha virt. eigenvalues -- 0.87322 0.88090 0.88254 0.88665 0.89080 Alpha virt. eigenvalues -- 0.89761 0.90013 0.90371 0.91360 0.91699 Alpha virt. eigenvalues -- 0.92047 0.92503 0.93313 0.94003 0.94715 Alpha virt. eigenvalues -- 0.95138 0.96869 0.97003 0.97350 0.98596 Alpha virt. eigenvalues -- 0.99161 0.99703 1.00750 1.02179 1.02635 Alpha virt. eigenvalues -- 1.04120 1.04688 1.05247 1.06297 1.06872 Alpha virt. eigenvalues -- 1.07722 1.08862 1.09430 1.10200 1.10906 Alpha virt. eigenvalues -- 1.13579 1.15522 1.16360 1.17174 1.17738 Alpha virt. eigenvalues -- 1.19871 1.20862 1.21393 1.23065 1.24186 Alpha virt. eigenvalues -- 1.25635 1.25697 1.26384 1.27058 1.29471 Alpha virt. eigenvalues -- 1.29770 1.31123 1.31444 1.33252 1.33432 Alpha virt. eigenvalues -- 1.35062 1.36635 1.37890 1.38304 1.38652 Alpha virt. eigenvalues -- 1.40383 1.40472 1.41034 1.41931 1.42562 Alpha virt. eigenvalues -- 1.43477 1.44070 1.44679 1.45132 1.46281 Alpha virt. eigenvalues -- 1.46739 1.47346 1.48234 1.48613 1.49335 Alpha virt. eigenvalues -- 1.50004 1.51329 1.52183 1.53748 1.54234 Alpha virt. eigenvalues -- 1.55496 1.56479 1.57829 1.58221 1.58527 Alpha virt. eigenvalues -- 1.59154 1.59715 1.59747 1.61328 1.62954 Alpha virt. eigenvalues -- 1.65035 1.67679 1.69510 1.71410 1.72170 Alpha virt. eigenvalues -- 1.72808 1.73628 1.74560 1.77949 1.78728 Alpha virt. eigenvalues -- 1.78987 1.80252 1.81624 1.82125 1.84184 Alpha virt. eigenvalues -- 1.84515 1.85411 1.86950 1.87247 1.87547 Alpha virt. eigenvalues -- 1.88062 1.88837 1.89798 1.89999 1.91972 Alpha virt. eigenvalues -- 1.93579 1.93854 1.94546 1.94884 1.96359 Alpha virt. eigenvalues -- 1.96978 1.98544 1.98732 1.99442 2.00010 Alpha virt. eigenvalues -- 2.00956 2.01045 2.01420 2.02436 2.03761 Alpha virt. eigenvalues -- 2.03960 2.04044 2.04992 2.05462 2.06354 Alpha virt. eigenvalues -- 2.07211 2.07746 2.08351 2.09391 2.10291 Alpha virt. eigenvalues -- 2.11669 2.12902 2.13646 2.13934 2.15528 Alpha virt. eigenvalues -- 2.17061 2.17440 2.18105 2.18771 2.19607 Alpha virt. eigenvalues -- 2.20792 2.21745 2.22425 2.24383 2.24979 Alpha virt. eigenvalues -- 2.26573 2.26753 2.28506 2.29726 2.31357 Alpha virt. eigenvalues -- 2.32364 2.33904 2.34398 2.34843 2.35228 Alpha virt. eigenvalues -- 2.35933 2.36864 2.37460 2.37618 2.39713 Alpha virt. eigenvalues -- 2.40825 2.42452 2.42872 2.43902 2.45292 Alpha virt. eigenvalues -- 2.45825 2.46615 2.47251 2.47999 2.48476 Alpha virt. eigenvalues -- 2.49277 2.51096 2.52134 2.52623 2.53901 Alpha virt. eigenvalues -- 2.54183 2.55267 2.55939 2.56319 2.56672 Alpha virt. eigenvalues -- 2.57333 2.59867 2.60427 2.60934 2.63449 Alpha virt. eigenvalues -- 2.64203 2.64625 2.65457 2.66473 2.66618 Alpha virt. eigenvalues -- 2.66857 2.67973 2.69029 2.69285 2.69788 Alpha virt. eigenvalues -- 2.70632 2.71499 2.72728 2.73760 2.74122 Alpha virt. eigenvalues -- 2.74888 2.75616 2.76435 2.77140 2.80528 Alpha virt. eigenvalues -- 2.80944 2.83193 2.84179 2.84604 2.86156 Alpha virt. eigenvalues -- 2.87441 2.89925 2.90734 2.91206 2.92294 Alpha virt. eigenvalues -- 2.93373 2.94145 2.96506 2.97475 2.99693 Alpha virt. eigenvalues -- 3.01967 3.03511 3.04504 3.09037 3.10744 Alpha virt. eigenvalues -- 3.12037 3.12310 3.13382 3.15666 3.16161 Alpha virt. eigenvalues -- 3.19249 3.22816 3.25664 3.26141 3.27088 Alpha virt. eigenvalues -- 3.32518 3.33485 3.33892 3.37386 3.43622 Alpha virt. eigenvalues -- 3.47465 3.47822 3.49774 3.52248 3.54579 Alpha virt. eigenvalues -- 3.56616 3.59238 3.59599 3.63526 3.67364 Alpha virt. eigenvalues -- 3.83680 3.91543 4.02491 4.07344 4.10694 Alpha virt. eigenvalues -- 4.11585 4.13309 4.16949 4.18748 4.20996 Alpha virt. eigenvalues -- 4.21212 4.22956 4.24841 4.27883 4.33488 Alpha virt. eigenvalues -- 4.36178 4.41752 4.42967 4.45324 4.48105 Alpha virt. eigenvalues -- 4.48815 4.49795 4.52042 4.60230 4.70140 Alpha virt. eigenvalues -- 4.75499 4.77975 4.84095 4.97672 5.17271 Alpha virt. eigenvalues -- 5.46280 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.325422 -0.000008 0.000000 0.012431 -0.000222 0.000000 2 F -0.000008 9.081617 0.000000 -0.000000 0.000000 0.000000 3 F 0.000000 0.000000 9.097765 0.000015 0.000008 -0.000055 4 O 0.012431 -0.000000 0.000015 8.159377 0.287090 -0.000018 5 H -0.000222 0.000000 0.000008 0.287090 0.335969 0.000343 6 N 0.000000 0.000000 -0.000055 -0.000018 0.000343 6.708428 7 N 0.000018 -0.000000 -0.000026 -0.024284 0.064337 -0.064525 8 N -0.000006 0.000000 -0.004131 -0.003992 -0.007106 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-0.012221 0.000000 25 C -0.006927 -0.034203 0.002741 0.003000 -0.040674 0.000000 26 C 0.002655 0.371212 -0.028546 0.000570 0.004887 -0.000000 27 C 0.000122 -0.033867 0.377472 0.004163 0.000491 -0.000000 28 C -0.000000 0.003539 -0.040647 -0.041620 0.003753 0.000000 29 C 0.000003 0.000559 0.004096 0.378152 -0.036310 -0.000000 30 C -0.000256 0.004997 0.000622 -0.028754 0.374874 -0.000000 31 C 0.000000 -0.000224 -0.005953 -0.006114 -0.000204 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 0.001507 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 0.000087 0.001762 37 H 0.498633 0.001878 -0.000001 0.000000 -0.000010 0.000000 38 H 0.001878 0.576256 -0.004807 0.000015 -0.000137 0.000000 39 H -0.000001 -0.004807 0.557586 -0.000138 0.000014 0.000000 40 H 0.000000 0.000015 -0.000138 0.558984 -0.004786 -0.000000 41 H -0.000010 -0.000137 0.000014 -0.004786 0.560313 0.000000 42 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.519553 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.020830 43 1 S 0.000075 2 F -0.000000 3 F 0.000331 4 O -0.000111 5 H 0.000234 6 N -0.000161 7 N -0.000049 8 N -0.041050 9 N -0.000003 10 N 0.000000 11 C 0.000154 12 C 0.001338 13 C 0.380104 14 C -0.039564 15 C 0.005468 16 C -0.000079 17 C 0.000000 18 C 0.000000 19 C 0.000002 20 C 0.000105 21 C -0.004013 22 C -0.000045 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 -0.000010 34 H -0.000008 35 H -0.000000 36 H 0.000638 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.020830 43 H 0.540740 Mulliken charges: 1 1 S 0.298277 2 F -0.292684 3 F -0.282832 4 O -0.565321 5 H 0.351710 6 N -0.491993 7 N -0.325121 8 N -0.245313 9 N -0.486112 10 N -0.496004 11 C 0.226635 12 C 0.283334 13 C -0.072685 14 C 0.314580 15 C -0.107129 16 C -0.119956 17 C 0.319945 18 C -0.141311 19 C -0.151757 20 C 0.325073 21 C -0.144102 22 C 0.109441 23 C -0.350088 24 C 0.257737 25 C 0.092579 26 C -0.137326 27 C -0.094974 28 C 0.079471 29 C -0.088789 30 C -0.127911 31 C 0.231567 32 H 0.148584 33 H 0.171633 34 H 0.149110 35 H 0.141613 36 H 0.180073 37 H 0.170694 38 H 0.122086 39 H 0.137198 40 H 0.136186 41 H 0.130903 42 H 0.166241 43 H 0.176737 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.298277 2 F -0.292684 3 F -0.282832 4 O -0.213611 6 N -0.491993 7 N -0.325121 8 N -0.245313 9 N -0.486112 10 N -0.496004 11 C 0.375219 12 C 0.454967 13 C 0.270293 14 C 0.314580 15 C -0.107129 16 C 0.029154 17 C 0.319945 18 C 0.000303 19 C -0.151757 20 C 0.325073 21 C 0.035971 22 C 0.109441 23 C -0.179394 24 C 0.257737 25 C 0.092579 26 C -0.015240 27 C 0.042224 28 C 0.079471 29 C 0.047397 30 C 0.002992 31 C 0.231567 Electronic spatial extent (au): = 100045.2188 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5300 Y= -5.0090 Z= -2.8264 Tot= 6.7483 Quadrupole moment (field-independent basis, Debye-Ang): XX= -155.8031 YY= -250.0676 ZZ= -296.0797 XY= 28.0999 XZ= 34.4887 YZ= -71.4331 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 78.1804 YY= -16.0842 ZZ= -62.0962 XY= 28.0999 XZ= 34.4887 YZ= -71.4331 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -950.1771 YYY= -4861.5959 ZZZ= -6288.9374 XYY= -144.3054 XXY= -1159.6788 XXZ= -1062.1435 XZZ= -98.4339 YZZ= -2949.7743 YYZ= -2126.6663 XYZ= 320.7417 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7478.6634 YYYY= -72151.4734 ZZZZ= -117120.8554 XXXY= -6733.2847 XXXZ= -3813.2005 YYYX= -6309.8866 YYYZ= -37862.7859 ZZZX= -1933.8909 ZZZY= -58560.1437 XXYY= -10353.1901 XXZZ= -12039.7897 YYZZ= -39354.8323 XXYZ= -8003.6327 YYXZ= 1253.2924 ZZXY= 149.8697 N-N= 2.859120898826D+03 E-N=-9.824076794534D+03 KE= 1.741372683325D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RCAM-B3LYP\6-31G(d,p)\C21H13F2 N5O1S1\JACOL\27-Mar-2023\0\\# cam-b3lyp/6-31g(d,p) nosymm opt=vtight f req int=ultrafine scrf(cpcm, solvent=n-octanol)\\gaussian input\\0,1\S ,1.7197900181,5.2816953729,7.3117917186\F,-1.1287824063,7.8841601567,3 .769972886\F,3.8283405204,9.716994652,3.9405633065\O,3.1380336056,5.67 98921606,4.8772762764\H,3.379431068,5.4300024925,3.9593453077\N,5.3314 63201,7.3956364268,0.9725721387\N,4.5059054381,5.9954171562,2.52510563 77\N,5.0013433948,7.1110995728,3.1131900678\N,2.0137879802,7.548696296 6,8.4706344917\N,-0.43636526,9.3686554697,15.4435538374\C,4.7241572438 ,6.2165648776,1.2430904088\C,5.4836936949,7.93168842,2.170233584\C,4.9 317245102,7.2645045744,4.5569947363\C,3.526730765,6.9911850883,5.05711 52586\C,2.3785855035,8.046068135,4.9162574331\C,1.0412407292,7.5227736 601,4.5595915019\C,0.0862795711,8.3518564764,4.1045393615\C,0.27910612 63,9.7830459239,4.2010553139\C,1.5548848835,10.2167933374,4.1848756534 \C,2.5876913389,9.3979690827,4.3784610077\C,3.0329176436,7.6194329736, 6.2889573798\C,2.2834262635,6.9313379863,7.3599570375\C,1.0792281286,5 .4860023011,8.8896819361\C,1.3281020121,6.7451212123,9.3548719524\C,0. 9413316708,7.293276808,10.6680155322\C,0.2516632874,6.5200585435,11.60 85915279\C,-0.1048307027,7.0485152305,12.8362804281\C,0.2265877106,8.3 7141416,13.1456026465\C,0.915483698,9.1539096861,12.2151226759\C,1.266 9009182,8.6148660538,10.9894691335\C,-0.1403302964,8.9233711551,14.417 0321984\H,4.4352951888,5.5029200574,0.4848713599\H,5.9252380353,8.8907 103238,2.3970683119\H,0.83568117,6.4681655409,4.6814435403\H,-0.580300 2038,10.4023692737,4.451571913\H,3.6383938592,8.4249321303,6.690562094 2\H,0.5664009208,4.6722089377,9.3796948782\H,-0.0124966807,5.492829533 8,11.3862592575\H,-0.6388963142,6.4415315562,13.557960071\H,1.17214889 63,10.1792104977,12.4551973786\H,1.8003968723,9.2145900658,10.26311420 9\H,5.2723062707,8.2635950749,4.8091511731\H,5.5933097256,6.5309285648 ,5.0243034371\\Version=ES64L-G16RevA.03\HF=-1754.1176714\RMSD=4.331e-0 9\RMSF=6.565e-07\Dipole=1.3888131,-1.9706784,-1.1119968\Quadrupole=58. 1252217,-11.9581909,-46.1670308,20.8916053,25.6414742,-53.1087638\PG=C 01 [X(C21H13F2N5O1S1)]\\@ IF AT FIRST YOU DON'T SUCCEED, TRY LOOKING IN THE WASTEBASKET FOR THE DIRECTIONS. Job cpu time: 0 days 11 hours 50 minutes 12.2 seconds. Elapsed time: 0 days 2 hours 57 minutes 47.5 seconds. File lengths (MBytes): RWF= 268 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Mon Mar 27 13:12:13 2023. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RCAM-B3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-40,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-980.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,1.7197900181,5.2816953729,7.3117917186 F,0,-1.1287824063,7.8841601567,3.769972886 F,0,3.8283405204,9.716994652,3.9405633065 O,0,3.1380336056,5.6798921606,4.8772762764 H,0,3.379431068,5.4300024925,3.9593453077 N,0,5.331463201,7.3956364268,0.9725721387 N,0,4.5059054381,5.9954171562,2.5251056377 N,0,5.0013433948,7.1110995728,3.1131900678 N,0,2.0137879802,7.5486962966,8.4706344917 N,0,-0.43636526,9.3686554697,15.4435538374 C,0,4.7241572438,6.2165648776,1.2430904088 C,0,5.4836936949,7.93168842,2.170233584 C,0,4.9317245102,7.2645045744,4.5569947363 C,0,3.526730765,6.9911850883,5.0571152586 C,0,2.3785855035,8.046068135,4.9162574331 C,0,1.0412407292,7.5227736601,4.5595915019 C,0,0.0862795711,8.3518564764,4.1045393615 C,0,0.2791061263,9.7830459239,4.2010553139 C,0,1.5548848835,10.2167933374,4.1848756534 C,0,2.5876913389,9.3979690827,4.3784610077 C,0,3.0329176436,7.6194329736,6.2889573798 C,0,2.2834262635,6.9313379863,7.3599570375 C,0,1.0792281286,5.4860023011,8.8896819361 C,0,1.3281020121,6.7451212123,9.3548719524 C,0,0.9413316708,7.293276808,10.6680155322 C,0,0.2516632874,6.5200585435,11.6085915279 C,0,-0.1048307027,7.0485152305,12.8362804281 C,0,0.2265877106,8.37141416,13.1456026465 C,0,0.915483698,9.1539096861,12.2151226759 C,0,1.2669009182,8.6148660538,10.9894691335 C,0,-0.1403302964,8.9233711551,14.4170321984 H,0,4.4352951888,5.5029200574,0.4848713599 H,0,5.9252380353,8.8907103238,2.3970683119 H,0,0.83568117,6.4681655409,4.6814435403 H,0,-0.5803002038,10.4023692737,4.451571913 H,0,3.6383938592,8.4249321303,6.6905620942 H,0,0.5664009208,4.6722089377,9.3796948782 H,0,-0.0124966807,5.4928295338,11.3862592575 H,0,-0.6388963142,6.4415315562,13.557960071 H,0,1.1721488963,10.1792104977,12.4551973786 H,0,1.8003968723,9.2145900658,10.263114209 H,0,5.2723062707,8.2635950749,4.8091511731 H,0,5.5933097256,6.5309285648,5.0243034371 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7439 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.7152 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3443 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3538 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9815 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.3795 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3536 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.321 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.355 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3191 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.3398 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4536 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.299 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3776 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.1574 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.0806 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.0799 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5162 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0852 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0928 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5655 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4683 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.4797 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.4699 calculate D2E/DX2 analytically ! ! R25 R(15,21) 1.5794 calculate D2E/DX2 analytically ! ! R26 R(16,17) 1.344 calculate D2E/DX2 analytically ! ! R27 R(16,34) 1.0813 calculate D2E/DX2 analytically ! ! R28 R(17,18) 1.4473 calculate D2E/DX2 analytically ! ! R29 R(18,19) 1.3476 calculate D2E/DX2 analytically ! ! R30 R(18,35) 1.0885 calculate D2E/DX2 analytically ! ! R31 R(19,20) 1.3322 calculate D2E/DX2 analytically ! ! R32 R(21,22) 1.4772 calculate D2E/DX2 analytically ! ! R33 R(21,36) 1.0848 calculate D2E/DX2 analytically ! ! R34 R(23,24) 1.3652 calculate D2E/DX2 analytically ! ! R35 R(23,37) 1.0795 calculate D2E/DX2 analytically ! ! R36 R(24,25) 1.4746 calculate D2E/DX2 analytically ! ! R37 R(25,26) 1.3994 calculate D2E/DX2 analytically ! ! R38 R(25,30) 1.3985 calculate D2E/DX2 analytically ! ! R39 R(26,27) 1.3833 calculate D2E/DX2 analytically ! ! R40 R(26,38) 1.0837 calculate D2E/DX2 analytically ! ! R41 R(27,28) 1.3984 calculate D2E/DX2 analytically ! ! R42 R(27,39) 1.0837 calculate D2E/DX2 analytically ! ! R43 R(28,29) 1.3974 calculate D2E/DX2 analytically ! ! R44 R(28,31) 1.4338 calculate D2E/DX2 analytically ! ! R45 R(29,30) 1.3843 calculate D2E/DX2 analytically ! ! R46 R(29,40) 1.0839 calculate D2E/DX2 analytically ! ! R47 R(30,41) 1.0825 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 89.0041 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 107.1363 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.9436 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.9009 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.2967 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 120.0308 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 130.6656 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.0183 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 114.4874 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.71 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.8026 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.3691 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 126.724 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.9067 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 110.6702 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 108.2347 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 108.9599 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 112.3416 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 107.394 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.1861 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 112.9213 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 114.9699 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 114.9187 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 121.9016 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 120.7467 calculate D2E/DX2 analytically ! ! A26 A(14,15,16) 116.5018 calculate D2E/DX2 analytically ! ! A27 A(14,15,20) 123.2518 calculate D2E/DX2 analytically ! ! A28 A(16,15,20) 111.4471 calculate D2E/DX2 analytically ! ! A29 A(16,15,21) 119.2354 calculate D2E/DX2 analytically ! ! A30 A(20,15,21) 120.4974 calculate D2E/DX2 analytically ! ! A31 A(15,16,17) 120.3725 calculate D2E/DX2 analytically ! ! A32 A(15,16,34) 119.311 calculate D2E/DX2 analytically ! ! A33 A(17,16,34) 120.3114 calculate D2E/DX2 analytically ! ! A34 A(2,17,16) 120.789 calculate D2E/DX2 analytically ! ! A35 A(2,17,18) 118.7544 calculate D2E/DX2 analytically ! ! A36 A(16,17,18) 119.521 calculate D2E/DX2 analytically ! ! A37 A(17,18,19) 116.334 calculate D2E/DX2 analytically ! ! A38 A(17,18,35) 118.214 calculate D2E/DX2 analytically ! ! A39 A(19,18,35) 124.5463 calculate D2E/DX2 analytically ! ! A40 A(18,19,20) 122.3025 calculate D2E/DX2 analytically ! ! A41 A(3,20,15) 117.7396 calculate D2E/DX2 analytically ! ! A42 A(3,20,19) 121.2414 calculate D2E/DX2 analytically ! ! A43 A(15,20,19) 120.5438 calculate D2E/DX2 analytically ! ! A44 A(14,21,22) 125.4198 calculate D2E/DX2 analytically ! ! A45 A(14,21,36) 116.1418 calculate D2E/DX2 analytically ! ! A46 A(15,21,22) 123.0758 calculate D2E/DX2 analytically ! ! A47 A(15,21,36) 110.6362 calculate D2E/DX2 analytically ! ! A48 A(22,21,36) 111.1406 calculate D2E/DX2 analytically ! ! A49 A(1,22,9) 113.9589 calculate D2E/DX2 analytically ! ! A50 A(1,22,21) 125.7721 calculate D2E/DX2 analytically ! ! A51 A(9,22,21) 120.2535 calculate D2E/DX2 analytically ! ! A52 A(1,23,24) 110.8094 calculate D2E/DX2 analytically ! ! A53 A(1,23,37) 120.3451 calculate D2E/DX2 analytically ! ! A54 A(24,23,37) 128.8445 calculate D2E/DX2 analytically ! ! A55 A(9,24,23) 114.2059 calculate D2E/DX2 analytically ! ! A56 A(9,24,25) 119.0327 calculate D2E/DX2 analytically ! ! A57 A(23,24,25) 126.7614 calculate D2E/DX2 analytically ! ! A58 A(24,25,26) 121.4951 calculate D2E/DX2 analytically ! ! A59 A(24,25,30) 119.6635 calculate D2E/DX2 analytically ! ! A60 A(26,25,30) 118.8414 calculate D2E/DX2 analytically ! ! A61 A(25,26,27) 120.8274 calculate D2E/DX2 analytically ! ! A62 A(25,26,38) 120.3975 calculate D2E/DX2 analytically ! ! A63 A(27,26,38) 118.7751 calculate D2E/DX2 analytically ! ! A64 A(26,27,28) 119.7768 calculate D2E/DX2 analytically ! ! A65 A(26,27,39) 120.2674 calculate D2E/DX2 analytically ! ! A66 A(28,27,39) 119.9559 calculate D2E/DX2 analytically ! ! A67 A(27,28,29) 119.9524 calculate D2E/DX2 analytically ! ! A68 A(27,28,31) 119.9777 calculate D2E/DX2 analytically ! ! A69 A(29,28,31) 120.0698 calculate D2E/DX2 analytically ! ! A70 A(28,29,30) 119.7793 calculate D2E/DX2 analytically ! ! A71 A(28,29,40) 119.9319 calculate D2E/DX2 analytically ! ! A72 A(30,29,40) 120.2888 calculate D2E/DX2 analytically ! ! A73 A(25,30,29) 120.8226 calculate D2E/DX2 analytically ! ! A74 A(25,30,41) 118.9482 calculate D2E/DX2 analytically ! ! A75 A(29,30,41) 120.2292 calculate D2E/DX2 analytically ! ! A76 L(10,31,28,39,-1) 179.9891 calculate D2E/DX2 analytically ! ! A77 L(10,31,28,39,-2) 180.0177 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) 0.5527 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 179.1165 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) -0.478 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.8615 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -46.5531 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) 99.5286 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 169.4974 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) -0.4754 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.5579 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) 0.4524 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) -179.3786 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) 0.0045 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) 179.1538 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.298 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.7346 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) -0.3041 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) 179.5346 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) -179.3331 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) 0.5056 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) -49.9933 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -173.5015 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) 67.8754 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) 128.9481 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 5.4399 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) -113.1832 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) -0.4649 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -179.1159 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) 0.0836 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) -179.9276 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 65.7607 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -77.666 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -152.6288 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -173.1327 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 43.4406 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -31.5222 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -53.0611 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) 163.5122 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 88.5494 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -2.2793 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -146.9163 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 140.4639 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -4.1731 calculate D2E/DX2 analytically ! ! D43 D(4,14,21,22) 5.7002 calculate D2E/DX2 analytically ! ! D44 D(4,14,21,36) 153.0567 calculate D2E/DX2 analytically ! ! D45 D(13,14,21,22) -135.1993 calculate D2E/DX2 analytically ! ! D46 D(13,14,21,36) 12.1572 calculate D2E/DX2 analytically ! ! D47 D(14,15,16,17) -163.841 calculate D2E/DX2 analytically ! ! D48 D(14,15,16,34) 16.9786 calculate D2E/DX2 analytically ! ! D49 D(20,15,16,17) -15.1733 calculate D2E/DX2 analytically ! ! D50 D(20,15,16,34) 165.6462 calculate D2E/DX2 analytically ! ! D51 D(21,15,16,17) 132.4686 calculate D2E/DX2 analytically ! ! D52 D(21,15,16,34) -46.7119 calculate D2E/DX2 analytically ! ! D53 D(14,15,20,3) 2.5433 calculate D2E/DX2 analytically ! ! D54 D(14,15,20,19) 174.7319 calculate D2E/DX2 analytically ! ! D55 D(16,15,20,3) -143.6446 calculate D2E/DX2 analytically ! ! D56 D(16,15,20,19) 28.544 calculate D2E/DX2 analytically ! ! D57 D(21,15,20,3) 69.1769 calculate D2E/DX2 analytically ! ! D58 D(21,15,20,19) -118.6345 calculate D2E/DX2 analytically ! ! D59 D(16,15,21,22) -12.064 calculate D2E/DX2 analytically ! ! D60 D(16,15,21,36) -146.9087 calculate D2E/DX2 analytically ! ! D61 D(20,15,21,22) 132.6167 calculate D2E/DX2 analytically ! ! D62 D(20,15,21,36) -2.228 calculate D2E/DX2 analytically ! ! D63 D(15,16,17,2) 179.5711 calculate D2E/DX2 analytically ! ! D64 D(15,16,17,18) -11.6348 calculate D2E/DX2 analytically ! ! D65 D(34,16,17,2) -1.2567 calculate D2E/DX2 analytically ! ! D66 D(34,16,17,18) 167.5374 calculate D2E/DX2 analytically ! ! D67 D(2,17,18,19) -162.984 calculate D2E/DX2 analytically ! ! D68 D(2,17,18,35) 27.4061 calculate D2E/DX2 analytically ! ! D69 D(16,17,18,19) 27.9937 calculate D2E/DX2 analytically ! ! D70 D(16,17,18,35) -141.6163 calculate D2E/DX2 analytically ! ! D71 D(17,18,19,20) -14.9513 calculate D2E/DX2 analytically ! ! D72 D(35,18,19,20) 153.9241 calculate D2E/DX2 analytically ! ! D73 D(18,19,20,3) 158.0247 calculate D2E/DX2 analytically ! ! D74 D(18,19,20,15) -13.8873 calculate D2E/DX2 analytically ! ! D75 D(14,21,22,1) -5.6319 calculate D2E/DX2 analytically ! ! D76 D(14,21,22,9) 172.8486 calculate D2E/DX2 analytically ! ! D77 D(15,21,22,1) 70.9944 calculate D2E/DX2 analytically ! ! D78 D(15,21,22,9) -110.5251 calculate D2E/DX2 analytically ! ! D79 D(36,21,22,1) -154.3552 calculate D2E/DX2 analytically ! ! D80 D(36,21,22,9) 24.1254 calculate D2E/DX2 analytically ! ! D81 D(1,23,24,9) 0.334 calculate D2E/DX2 analytically ! ! D82 D(1,23,24,25) -179.6539 calculate D2E/DX2 analytically ! ! D83 D(37,23,24,9) 179.9578 calculate D2E/DX2 analytically ! ! D84 D(37,23,24,25) -0.03 calculate D2E/DX2 analytically ! ! D85 D(9,24,25,26) -179.5782 calculate D2E/DX2 analytically ! ! D86 D(9,24,25,30) 0.4223 calculate D2E/DX2 analytically ! ! D87 D(23,24,25,26) 0.4091 calculate D2E/DX2 analytically ! ! D88 D(23,24,25,30) -179.5904 calculate D2E/DX2 analytically ! ! D89 D(24,25,26,27) -179.9771 calculate D2E/DX2 analytically ! ! D90 D(24,25,26,38) 0.0574 calculate D2E/DX2 analytically ! ! D91 D(30,25,26,27) 0.0225 calculate D2E/DX2 analytically ! ! D92 D(30,25,26,38) -179.943 calculate D2E/DX2 analytically ! ! D93 D(24,25,30,29) 179.9951 calculate D2E/DX2 analytically ! ! D94 D(24,25,30,41) 0.0006 calculate D2E/DX2 analytically ! ! D95 D(26,25,30,29) -0.0044 calculate D2E/DX2 analytically ! ! D96 D(26,25,30,41) -179.9989 calculate D2E/DX2 analytically ! ! D97 D(25,26,27,28) -0.0234 calculate D2E/DX2 analytically ! ! D98 D(25,26,27,39) 179.9972 calculate D2E/DX2 analytically ! ! D99 D(38,26,27,28) 179.9427 calculate D2E/DX2 analytically ! ! D100 D(38,26,27,39) -0.0367 calculate D2E/DX2 analytically ! ! D101 D(26,27,28,29) 0.0062 calculate D2E/DX2 analytically ! ! D102 D(26,27,28,31) -179.975 calculate D2E/DX2 analytically ! ! D103 D(39,27,28,29) 179.9857 calculate D2E/DX2 analytically ! ! D104 D(39,27,28,31) 0.0045 calculate D2E/DX2 analytically ! ! D105 D(27,28,29,30) 0.0116 calculate D2E/DX2 analytically ! ! D106 D(27,28,29,40) 179.9974 calculate D2E/DX2 analytically ! ! D107 D(31,28,29,30) 179.9927 calculate D2E/DX2 analytically ! ! D108 D(31,28,29,40) -0.0214 calculate D2E/DX2 analytically ! ! D109 D(28,29,30,25) -0.0124 calculate D2E/DX2 analytically ! ! D110 D(28,29,30,41) 179.982 calculate D2E/DX2 analytically ! ! D111 D(40,29,30,25) -179.9982 calculate D2E/DX2 analytically ! ! D112 D(40,29,30,41) -0.0038 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.719790 5.281695 7.311792 2 9 0 -1.128782 7.884160 3.769973 3 9 0 3.828341 9.716995 3.940563 4 8 0 3.138034 5.679892 4.877276 5 1 0 3.379431 5.430002 3.959345 6 7 0 5.331463 7.395636 0.972572 7 7 0 4.505905 5.995417 2.525106 8 7 0 5.001343 7.111100 3.113190 9 7 0 2.013788 7.548696 8.470634 10 7 0 -0.436365 9.368655 15.443554 11 6 0 4.724157 6.216565 1.243090 12 6 0 5.483694 7.931688 2.170234 13 6 0 4.931725 7.264505 4.556995 14 6 0 3.526731 6.991185 5.057115 15 6 0 2.378586 8.046068 4.916257 16 6 0 1.041241 7.522774 4.559592 17 6 0 0.086280 8.351856 4.104539 18 6 0 0.279106 9.783046 4.201055 19 6 0 1.554885 10.216793 4.184876 20 6 0 2.587691 9.397969 4.378461 21 6 0 3.032918 7.619433 6.288957 22 6 0 2.283426 6.931338 7.359957 23 6 0 1.079228 5.486002 8.889682 24 6 0 1.328102 6.745121 9.354872 25 6 0 0.941332 7.293277 10.668016 26 6 0 0.251663 6.520059 11.608592 27 6 0 -0.104831 7.048515 12.836280 28 6 0 0.226588 8.371414 13.145603 29 6 0 0.915484 9.153910 12.215123 30 6 0 1.266901 8.614866 10.989469 31 6 0 -0.140330 8.923371 14.417032 32 1 0 4.435295 5.502920 0.484871 33 1 0 5.925238 8.890710 2.397068 34 1 0 0.835681 6.468166 4.681444 35 1 0 -0.580300 10.402369 4.451572 36 1 0 3.638394 8.424932 6.690562 37 1 0 0.566401 4.672209 9.379695 38 1 0 -0.012497 5.492830 11.386259 39 1 0 -0.638896 6.441532 13.557960 40 1 0 1.172149 10.179210 12.455197 41 1 0 1.800397 9.214590 10.263114 42 1 0 5.272306 8.263595 4.809151 43 1 0 5.593310 6.530929 5.024303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.237525 0.000000 3 F 5.956765 5.287859 0.000000 4 O 2.845495 4.928553 4.201446 0.000000 5 H 3.743701 5.136413 4.310473 0.981486 0.000000 6 N 7.595962 7.056832 4.056729 4.796001 4.073691 7 N 5.584282 6.071800 4.038905 2.739222 1.909367 8 N 5.634143 6.213488 2.975092 2.938074 2.484485 9 N 2.562937 5.664319 5.340006 4.203401 5.167744 10 N 9.352957 11.787946 12.273054 11.748597 12.726364 11 C 6.835886 6.589606 4.509086 4.001389 3.131295 12 C 6.901091 6.803401 3.010246 4.230932 3.726563 13 C 4.673004 6.142729 2.759013 2.414726 2.476327 14 C 3.357224 4.912020 2.961029 1.379462 1.914181 15 C 3.716766 3.693482 2.417801 2.485371 2.959928 16 C 3.613512 2.337327 3.600795 2.809569 3.194858 17 C 4.730826 1.344266 3.986667 4.129130 4.404902 18 C 5.658128 2.402863 3.559394 5.046445 5.349713 19 C 5.844655 3.579859 2.340532 4.854817 5.127689 20 C 5.128488 4.058824 1.353788 3.791542 4.067833 21 C 2.869758 4.871869 3.247679 2.401190 3.215707 22 C 1.743940 5.043711 4.673211 2.908638 3.875486 23 C 1.715167 6.069423 7.067722 4.513942 5.440799 24 C 2.543464 6.206834 6.663180 4.945647 5.920236 25 C 3.989573 7.226168 7.711540 6.400091 7.377152 26 C 4.706530 8.075292 9.044981 7.372084 8.335594 27 C 6.080367 9.162135 10.085852 8.702588 9.672623 28 C 6.768262 9.485614 9.975769 9.169843 10.147889 29 C 6.299493 8.781335 8.790343 8.417394 9.385967 30 C 4.984019 7.641620 7.580418 7.033784 8.001799 31 C 8.197944 10.743224 11.231055 10.595979 11.573917 32 H 7.350493 6.886302 5.483487 4.583386 3.632098 33 H 7.407111 7.256529 2.731685 4.922326 4.571470 34 H 3.017961 2.587458 4.478817 2.441424 2.840752 35 H 6.300204 2.665856 4.490766 6.025697 6.375436 36 H 3.734555 5.616782 3.044339 3.327703 4.061553 37 H 2.444996 6.682758 8.103966 5.282092 6.153664 38 H 4.432458 8.060544 9.382643 7.233788 8.165058 39 H 6.776669 9.905850 11.098612 9.497345 10.454834 40 H 7.123215 9.273331 8.931293 9.029588 9.980309 41 H 4.917770 7.246449 6.658800 6.579560 7.520236 42 H 5.270228 6.495983 2.225276 3.351907 3.512036 43 H 4.668762 6.970732 3.800082 2.602741 2.692106 6 7 8 9 10 6 N 0.000000 7 N 2.247781 0.000000 8 N 2.184533 1.355009 0.000000 9 N 8.200691 6.631187 6.149731 0.000000 10 N 15.702546 14.236962 13.663934 7.611643 0.000000 11 C 1.353592 1.319130 2.091482 7.833139 15.434372 12 C 1.320954 2.197988 1.339849 7.202915 14.604554 13 C 3.609026 2.433203 1.453600 4.889959 12.319132 14 C 4.483763 2.891610 2.442889 3.775173 11.368228 15 C 4.969427 3.801088 3.317239 3.607499 10.977120 16 C 5.593646 4.298355 4.236032 4.030233 11.137829 17 C 6.183488 5.251715 5.165279 4.839746 11.396503 18 C 6.453614 5.917835 5.533740 5.121596 11.272861 19 C 5.704416 5.411412 4.761504 5.069227 11.464827 20 C 4.810166 4.323405 3.557583 4.527147 11.470922 21 C 5.796322 4.355881 3.770756 2.409013 9.944966 22 C 7.092587 5.402883 5.045237 1.299015 8.870306 23 C 9.187428 7.246341 7.168807 2.302978 7.766933 24 C 9.311983 7.570086 7.251568 1.377597 6.860636 25 C 10.643559 8.983185 8.578594 2.458431 5.386187 26 C 11.819303 10.044080 9.750930 3.742987 4.826471 27 C 13.054553 11.344083 10.982505 4.878277 3.505830 28 C 13.236108 11.694139 11.181949 5.072108 2.591250 29 C 12.206037 10.805722 10.183933 4.219499 3.506619 30 C 10.878668 9.433881 8.845516 2.835328 4.827855 31 C 14.595479 13.098791 12.549820 6.472218 1.157437 32 H 2.150196 2.100023 3.132844 8.591933 16.199974 33 H 2.148721 3.227014 2.129184 7.347697 14.522714 34 H 5.901524 4.282970 4.497280 4.112597 11.218465 35 H 7.489515 7.000142 6.616530 5.570063 11.041420 36 H 6.051557 4.899607 4.047392 2.564331 9.700987 37 H 10.040049 8.015982 8.055184 3.345968 7.735149 38 H 11.858476 9.959347 9.808214 4.102839 5.627018 39 H 13.962360 12.181621 11.889232 5.843238 3.487770 40 H 12.525928 11.279396 10.552210 4.848165 3.489211 41 H 10.104019 8.806794 8.111236 2.456363 5.644803 42 H 3.933979 3.308907 2.068321 4.953330 12.120256 43 H 4.151242 2.777627 2.083117 5.072083 12.368122 11 12 13 14 15 11 C 0.000000 12 C 2.092400 0.000000 13 C 3.481842 2.538983 0.000000 14 C 4.071935 3.612248 1.516190 0.000000 15 C 4.726621 4.146737 2.694147 1.565521 0.000000 16 C 5.125352 5.060794 3.899048 2.589938 1.479709 17 C 5.852971 5.748927 4.986520 3.820410 2.450930 18 C 6.420890 5.885533 5.302509 4.367424 2.817165 19 C 5.890689 4.971521 4.500836 3.879887 2.434225 20 C 4.951401 3.925949 3.174592 2.671138 1.469893 21 C 5.503554 4.802884 2.594443 1.468326 1.579390 22 C 6.624509 6.178644 3.870540 2.617722 2.687628 23 C 8.502329 8.398314 6.064402 4.790033 4.902078 24 C 8.809856 8.384266 6.022913 4.833759 4.743129 25 C 10.212653 9.656755 7.298537 6.185285 5.976212 26 C 11.293313 10.883448 8.496010 7.339610 7.186086 27 C 12.586235 12.073780 9.693302 8.585274 8.359978 28 C 12.905088 12.177407 9.855341 8.844185 8.512289 29 C 11.979962 11.102349 8.851382 7.920420 7.526049 30 C 10.615855 9.799336 7.525366 6.552556 6.200264 31 C 14.301845 13.512852 11.211508 10.236636 9.868096 32 H 1.080568 3.136638 4.464506 4.893448 5.507707 33 H 3.150447 1.079879 2.880433 4.054243 4.431532 34 H 5.196713 5.481979 4.174592 2.767025 2.219340 35 H 7.480146 6.934031 6.343479 5.373134 3.810918 36 H 5.977518 4.907320 2.751619 2.176292 2.208803 37 H 9.266947 9.315595 7.002463 5.729389 5.881259 38 H 11.218001 11.004148 8.615278 7.404679 7.355082 39 H 13.433874 13.014876 10.617273 9.482559 9.292941 40 H 12.410909 11.376346 9.220169 8.392805 7.927257 41 H 9.944715 8.983720 6.794692 5.918292 5.503510 42 H 4.148203 2.668095 1.085247 2.174292 2.903861 43 H 3.892534 3.181173 1.092797 2.117466 3.555527 16 17 18 19 20 16 C 0.000000 17 C 1.344024 0.000000 18 C 2.412100 1.447343 0.000000 19 C 2.768029 2.375131 1.347594 0.000000 20 C 2.437350 2.725151 2.347195 1.332155 0.000000 21 C 2.639475 3.740428 4.077258 3.654863 2.647907 22 C 3.120075 4.176490 4.704062 4.626676 3.881516 23 C 4.785349 5.665391 6.409992 6.688934 6.158738 24 C 4.866390 5.629362 6.073813 6.231597 5.778307 25 C 6.113550 6.703053 6.961255 7.138242 6.833647 26 C 7.163607 7.726166 8.094407 8.394986 8.124911 27 C 8.369109 8.830545 9.065990 9.361594 9.181738 28 C 8.666224 9.042173 9.055407 9.244697 9.137363 29 C 7.828383 8.192218 8.063874 8.125480 8.016802 30 C 6.525865 6.990372 6.958660 6.996542 6.786985 31 C 10.026311 10.330803 10.260660 10.451972 10.413465 32 H 5.674747 6.335012 7.028756 6.648864 5.809052 33 H 5.513727 6.107312 5.994117 4.904563 3.914390 34 H 1.081342 2.107774 3.395435 3.849161 3.427111 35 H 3.306529 2.183887 1.088531 2.159764 3.324204 36 H 3.478524 4.394357 4.396241 3.718903 2.719667 37 H 5.620017 6.449619 7.281586 7.661962 7.171525 38 H 7.199613 7.823505 8.373658 8.753996 8.433287 39 H 9.217515 9.671731 9.977981 10.340212 10.169297 40 H 8.331530 8.616950 8.311759 8.279258 8.236976 41 H 5.997394 6.450624 6.275829 6.165198 5.939916 42 H 4.302675 5.234419 5.254575 4.245459 2.946092 43 H 4.681992 5.872744 6.284486 5.531647 4.203662 21 22 23 24 25 21 C 0.000000 22 C 1.477245 0.000000 23 C 3.890013 2.424695 0.000000 24 C 3.615335 2.219686 1.365181 0.000000 25 C 4.863873 3.588240 2.539237 1.474589 0.000000 26 C 6.102664 4.727378 3.024336 2.507713 1.399354 27 C 7.282778 5.975585 4.406709 3.776976 2.419863 28 C 7.446781 6.306988 5.212049 4.269403 2.794938 29 C 6.477467 5.512143 4.953677 3.762120 2.419951 30 C 5.119034 4.128068 3.772813 2.484270 1.398544 31 C 8.822435 7.723024 6.622268 5.703204 4.228750 32 H 6.335117 7.344230 9.050100 9.480223 10.913734 33 H 5.012830 6.460046 8.788053 8.610937 9.787731 34 H 2.955904 3.079761 4.328190 4.707453 6.044089 35 H 4.916916 5.357956 6.827995 6.407793 7.115194 36 H 1.084766 2.124818 4.474681 3.906118 4.937097 37 H 4.931784 3.482985 1.079520 2.208567 2.944544 38 H 6.307097 4.853007 2.724850 2.737147 2.160387 39 H 8.228491 6.869871 5.065354 4.650505 3.402113 40 H 6.930904 6.143703 5.894721 4.629180 3.402339 41 H 4.456182 3.724900 4.038411 2.673246 2.143218 42 H 2.760368 4.149087 6.476701 6.206939 7.350180 43 H 3.056108 4.070741 6.034066 6.082080 7.353473 26 27 28 29 30 26 C 0.000000 27 C 1.383320 0.000000 28 C 2.406356 1.398421 0.000000 29 C 2.783111 2.420654 1.397380 0.000000 30 C 2.408784 2.783130 2.406332 1.384301 0.000000 31 C 3.717110 2.452574 1.433813 2.452814 3.718019 32 H 11.927887 13.249865 13.646816 12.779577 11.404802 33 H 11.075270 12.195596 12.176834 11.025475 9.777809 34 H 6.951917 8.229382 8.696858 7.998494 6.677234 35 H 8.184585 9.043105 8.964486 8.004295 7.025057 36 H 6.267815 7.326398 7.301427 6.202130 4.913314 37 H 2.912317 4.247984 5.289769 5.314805 4.315857 38 H 1.083703 2.128672 3.382115 3.866739 3.397265 39 H 2.144598 1.083733 2.154889 3.402397 3.866858 40 H 3.866966 3.402522 2.153804 1.083861 2.145812 41 H 3.386648 3.865612 3.390658 2.144083 1.082533 42 H 8.630131 9.737804 9.745118 8.638459 7.373126 43 H 8.478570 9.683165 9.906795 8.970505 7.657925 31 32 33 34 35 31 C 0.000000 32 H 15.057920 0.000000 33 H 13.463719 4.165759 0.000000 34 H 10.087731 5.612498 6.081997 0.000000 35 H 10.084216 8.055775 6.987712 4.187577 0.000000 36 H 8.615424 6.905346 4.886788 3.964933 5.169208 37 H 6.629224 9.735312 9.760633 5.037017 7.644348 38 H 4.579360 11.773836 11.296364 6.828268 8.515625 39 H 2.673219 14.054681 13.177702 8.998202 9.930658 40 H 2.673673 13.259130 11.199020 8.620691 8.196273 41 H 4.594156 10.785788 8.887851 6.295123 6.391601 42 H 11.047322 5.198203 2.576381 4.787851 6.241412 43 H 11.261517 4.796274 3.546986 4.770380 7.309551 36 37 38 39 40 36 H 0.000000 37 H 5.545404 0.000000 38 H 6.631425 2.243845 0.000000 39 H 8.330081 4.694800 2.451264 0.000000 40 H 6.510828 6.336617 4.950574 4.297233 0.000000 41 H 4.094499 4.789196 4.289468 4.949345 2.475968 42 H 2.497080 7.478868 8.880576 10.714658 8.884981 43 H 3.191452 6.906090 8.542669 10.567482 9.384818 41 42 43 41 H 0.000000 42 H 6.534850 0.000000 43 H 7.002383 1.775237 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3198153 0.0637399 0.0616083 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.1208988255 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-980.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2938. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2077 261. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2938. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2888 849. Error on total polarization charges = 0.00951 SCF Done: E(RCAM-B3LYP) = -1754.11767142 A.U. after 1 cycles NFock= 1 Conv=0.91D-09 -V/T= 2.0073 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 519 NBasis= 519 NAE= 108 NBE= 108 NFC= 0 NFV= 0 NROrb= 519 NOA= 108 NOB= 108 NVA= 411 NVB= 411 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 44 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.44D-14 1.00D-09 XBig12= 2.09D+02 6.12D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.44D-14 1.00D-09 XBig12= 2.75D+01 9.66D-01. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 7.11D-01 1.06D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 7.57D-03 8.70D-03. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 5.37D-05 5.31D-04. 129 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 2.62D-07 3.28D-05. 112 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 1.01D-09 1.99D-06. 33 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 3.86D-12 1.97D-07. 3 vectors produced by pass 8 Test12= 4.44D-14 1.00D-09 XBig12= 1.48D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 922 with 132 vectors. Isotropic polarizability for W= 0.000000 348.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.00095 -24.79875 -24.78702 -19.25122 -14.51471 Alpha occ. eigenvalues -- -14.45329 -14.42123 -14.41644 -14.41183 -10.37331 Alpha occ. eigenvalues -- -10.36936 -10.35755 -10.34919 -10.34273 -10.33152 Alpha occ. eigenvalues -- -10.32459 -10.32177 -10.31831 -10.31364 -10.31189 Alpha occ. eigenvalues -- -10.31078 -10.30175 -10.30037 -10.29634 -10.28939 Alpha occ. eigenvalues -- -10.28846 -10.28740 -10.28141 -10.27693 -10.25047 Alpha occ. eigenvalues -- -8.06249 -6.02747 -6.02344 -6.02057 -1.31494 Alpha occ. eigenvalues -- -1.30653 -1.18680 -1.15049 -1.06807 -1.00527 Alpha occ. eigenvalues -- -0.99815 -0.99174 -0.96481 -0.94443 -0.93197 Alpha occ. eigenvalues -- -0.89522 -0.88933 -0.84879 -0.84528 -0.83845 Alpha occ. eigenvalues -- -0.83167 -0.80039 -0.74086 -0.72604 -0.72033 Alpha occ. eigenvalues -- -0.70308 -0.70023 -0.69633 -0.68543 -0.65690 Alpha occ. eigenvalues -- -0.64325 -0.63568 -0.63289 -0.62278 -0.61070 Alpha occ. eigenvalues -- -0.60742 -0.59119 -0.58373 -0.56662 -0.56286 Alpha occ. eigenvalues -- -0.55497 -0.54577 -0.54023 -0.53658 -0.53276 Alpha occ. eigenvalues -- -0.52278 -0.51580 -0.51073 -0.50657 -0.50584 Alpha occ. eigenvalues -- -0.50378 -0.49199 -0.48418 -0.47769 -0.47436 Alpha occ. eigenvalues -- -0.47002 -0.45648 -0.44844 -0.44573 -0.44171 Alpha occ. eigenvalues -- -0.43635 -0.43249 -0.42402 -0.42033 -0.40198 Alpha occ. eigenvalues -- -0.39614 -0.38938 -0.36613 -0.36121 -0.35780 Alpha occ. eigenvalues -- -0.35356 -0.34620 -0.34207 -0.33345 -0.32705 Alpha occ. eigenvalues -- -0.30767 -0.28649 -0.27020 Alpha virt. eigenvalues -- -0.05582 -0.02107 0.01401 0.03362 0.04355 Alpha virt. eigenvalues -- 0.06139 0.07633 0.08746 0.08923 0.09484 Alpha virt. eigenvalues -- 0.11137 0.12669 0.13678 0.15272 0.15862 Alpha virt. eigenvalues -- 0.16389 0.16784 0.17628 0.18218 0.18595 Alpha virt. eigenvalues -- 0.18908 0.19842 0.20117 0.20910 0.21301 Alpha virt. eigenvalues -- 0.21887 0.22733 0.23400 0.24307 0.24760 Alpha virt. eigenvalues -- 0.24996 0.25546 0.25989 0.26717 0.28671 Alpha virt. eigenvalues -- 0.28943 0.29781 0.30210 0.30682 0.31194 Alpha virt. eigenvalues -- 0.32691 0.33440 0.34911 0.35574 0.35959 Alpha virt. eigenvalues -- 0.37606 0.38111 0.38524 0.40144 0.40810 Alpha virt. eigenvalues -- 0.41452 0.42360 0.43444 0.44949 0.45695 Alpha virt. eigenvalues -- 0.46219 0.47887 0.48882 0.50749 0.52016 Alpha virt. eigenvalues -- 0.52679 0.53846 0.54955 0.55103 0.55270 Alpha virt. eigenvalues -- 0.56320 0.56753 0.57502 0.57577 0.58248 Alpha virt. eigenvalues -- 0.59085 0.59543 0.59794 0.60383 0.60551 Alpha virt. eigenvalues -- 0.60830 0.61367 0.61573 0.62276 0.62930 Alpha virt. eigenvalues -- 0.63692 0.63810 0.64057 0.64811 0.65186 Alpha virt. eigenvalues -- 0.65586 0.65704 0.66164 0.67378 0.67805 Alpha virt. eigenvalues -- 0.68317 0.68928 0.70201 0.70615 0.70855 Alpha virt. eigenvalues -- 0.71118 0.71371 0.72186 0.72499 0.73421 Alpha virt. eigenvalues -- 0.73579 0.74602 0.75217 0.76060 0.76727 Alpha virt. eigenvalues -- 0.77536 0.78147 0.79409 0.79919 0.81276 Alpha virt. eigenvalues -- 0.81809 0.82420 0.83067 0.83551 0.84076 Alpha virt. eigenvalues -- 0.84091 0.84877 0.85191 0.85558 0.87049 Alpha virt. eigenvalues -- 0.87322 0.88090 0.88254 0.88665 0.89080 Alpha virt. eigenvalues -- 0.89761 0.90013 0.90371 0.91360 0.91699 Alpha virt. eigenvalues -- 0.92047 0.92503 0.93313 0.94003 0.94715 Alpha virt. eigenvalues -- 0.95138 0.96869 0.97003 0.97350 0.98596 Alpha virt. eigenvalues -- 0.99161 0.99703 1.00750 1.02179 1.02635 Alpha virt. eigenvalues -- 1.04120 1.04688 1.05247 1.06297 1.06872 Alpha virt. eigenvalues -- 1.07722 1.08862 1.09430 1.10200 1.10906 Alpha virt. eigenvalues -- 1.13579 1.15522 1.16360 1.17174 1.17738 Alpha virt. eigenvalues -- 1.19871 1.20862 1.21393 1.23065 1.24186 Alpha virt. eigenvalues -- 1.25635 1.25697 1.26384 1.27058 1.29471 Alpha virt. eigenvalues -- 1.29770 1.31123 1.31444 1.33252 1.33432 Alpha virt. eigenvalues -- 1.35062 1.36635 1.37890 1.38304 1.38652 Alpha virt. eigenvalues -- 1.40383 1.40472 1.41034 1.41931 1.42562 Alpha virt. eigenvalues -- 1.43477 1.44070 1.44679 1.45132 1.46281 Alpha virt. eigenvalues -- 1.46739 1.47346 1.48234 1.48613 1.49335 Alpha virt. eigenvalues -- 1.50004 1.51329 1.52183 1.53748 1.54234 Alpha virt. eigenvalues -- 1.55496 1.56479 1.57829 1.58221 1.58527 Alpha virt. eigenvalues -- 1.59154 1.59715 1.59747 1.61328 1.62954 Alpha virt. eigenvalues -- 1.65035 1.67679 1.69510 1.71410 1.72170 Alpha virt. eigenvalues -- 1.72808 1.73628 1.74560 1.77949 1.78728 Alpha virt. eigenvalues -- 1.78987 1.80252 1.81624 1.82125 1.84184 Alpha virt. eigenvalues -- 1.84515 1.85411 1.86950 1.87247 1.87547 Alpha virt. eigenvalues -- 1.88062 1.88837 1.89798 1.89999 1.91972 Alpha virt. eigenvalues -- 1.93579 1.93854 1.94546 1.94884 1.96359 Alpha virt. eigenvalues -- 1.96978 1.98544 1.98732 1.99442 2.00010 Alpha virt. eigenvalues -- 2.00956 2.01045 2.01420 2.02436 2.03761 Alpha virt. eigenvalues -- 2.03960 2.04044 2.04992 2.05462 2.06354 Alpha virt. eigenvalues -- 2.07211 2.07746 2.08351 2.09391 2.10291 Alpha virt. eigenvalues -- 2.11669 2.12902 2.13646 2.13934 2.15528 Alpha virt. eigenvalues -- 2.17061 2.17440 2.18105 2.18771 2.19607 Alpha virt. eigenvalues -- 2.20792 2.21745 2.22425 2.24383 2.24979 Alpha virt. eigenvalues -- 2.26573 2.26753 2.28506 2.29726 2.31357 Alpha virt. eigenvalues -- 2.32364 2.33904 2.34398 2.34843 2.35228 Alpha virt. eigenvalues -- 2.35933 2.36864 2.37460 2.37618 2.39713 Alpha virt. eigenvalues -- 2.40825 2.42452 2.42872 2.43902 2.45292 Alpha virt. eigenvalues -- 2.45825 2.46615 2.47251 2.47999 2.48476 Alpha virt. eigenvalues -- 2.49277 2.51096 2.52134 2.52623 2.53901 Alpha virt. eigenvalues -- 2.54183 2.55267 2.55939 2.56319 2.56672 Alpha virt. eigenvalues -- 2.57333 2.59867 2.60427 2.60934 2.63449 Alpha virt. eigenvalues -- 2.64203 2.64625 2.65457 2.66473 2.66618 Alpha virt. eigenvalues -- 2.66857 2.67973 2.69029 2.69285 2.69788 Alpha virt. eigenvalues -- 2.70632 2.71499 2.72728 2.73760 2.74122 Alpha virt. eigenvalues -- 2.74888 2.75616 2.76435 2.77140 2.80528 Alpha virt. eigenvalues -- 2.80944 2.83193 2.84179 2.84604 2.86156 Alpha virt. eigenvalues -- 2.87441 2.89925 2.90734 2.91206 2.92294 Alpha virt. eigenvalues -- 2.93373 2.94145 2.96506 2.97475 2.99693 Alpha virt. eigenvalues -- 3.01967 3.03511 3.04504 3.09037 3.10744 Alpha virt. eigenvalues -- 3.12037 3.12310 3.13382 3.15666 3.16161 Alpha virt. eigenvalues -- 3.19249 3.22816 3.25664 3.26141 3.27088 Alpha virt. eigenvalues -- 3.32518 3.33485 3.33892 3.37386 3.43622 Alpha virt. eigenvalues -- 3.47465 3.47822 3.49774 3.52248 3.54579 Alpha virt. eigenvalues -- 3.56616 3.59238 3.59599 3.63526 3.67364 Alpha virt. eigenvalues -- 3.83680 3.91543 4.02491 4.07344 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-0.000000 0.000000 0.519553 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.020830 43 1 S 0.000075 2 F -0.000000 3 F 0.000331 4 O -0.000111 5 H 0.000234 6 N -0.000161 7 N -0.000049 8 N -0.041050 9 N -0.000003 10 N 0.000000 11 C 0.000154 12 C 0.001338 13 C 0.380104 14 C -0.039564 15 C 0.005468 16 C -0.000079 17 C 0.000000 18 C 0.000000 19 C 0.000002 20 C 0.000105 21 C -0.004013 22 C -0.000045 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 -0.000010 34 H -0.000008 35 H -0.000000 36 H 0.000638 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.020830 43 H 0.540740 Mulliken charges: 1 1 S 0.298277 2 F -0.292684 3 F -0.282832 4 O -0.565321 5 H 0.351710 6 N -0.491993 7 N -0.325121 8 N -0.245313 9 N -0.486112 10 N -0.496003 11 C 0.226635 12 C 0.283334 13 C -0.072685 14 C 0.314580 15 C -0.107129 16 C -0.119956 17 C 0.319945 18 C -0.141311 19 C -0.151757 20 C 0.325074 21 C -0.144103 22 C 0.109441 23 C -0.350088 24 C 0.257737 25 C 0.092579 26 C -0.137326 27 C -0.094974 28 C 0.079471 29 C -0.088789 30 C -0.127911 31 C 0.231567 32 H 0.148584 33 H 0.171633 34 H 0.149110 35 H 0.141613 36 H 0.180073 37 H 0.170694 38 H 0.122086 39 H 0.137198 40 H 0.136186 41 H 0.130903 42 H 0.166241 43 H 0.176737 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.298277 2 F -0.292684 3 F -0.282832 4 O -0.213611 6 N -0.491993 7 N -0.325121 8 N -0.245313 9 N -0.486112 10 N -0.496003 11 C 0.375219 12 C 0.454967 13 C 0.270293 14 C 0.314580 15 C -0.107129 16 C 0.029154 17 C 0.319945 18 C 0.000302 19 C -0.151757 20 C 0.325074 21 C 0.035971 22 C 0.109441 23 C -0.179394 24 C 0.257737 25 C 0.092579 26 C -0.015240 27 C 0.042224 28 C 0.079471 29 C 0.047397 30 C 0.002992 31 C 0.231567 APT charges: 1 1 S -0.038648 2 F -0.635036 3 F -0.758894 4 O -1.043288 5 H 0.600196 6 N -0.652679 7 N -0.456442 8 N -0.375500 9 N -0.648591 10 N -0.592257 11 C 0.360274 12 C 0.440435 13 C 0.358833 14 C 1.063926 15 C -0.723403 16 C -0.113319 17 C 0.501629 18 C 0.543633 19 C -0.980928 20 C 1.265387 21 C 0.159735 22 C 0.472953 23 C -0.078912 24 C 0.087488 25 C 0.377525 26 C -0.217700 27 C 0.068930 28 C -0.142444 29 C 0.097061 30 C -0.240982 31 C 0.488364 32 H 0.081648 33 H 0.127898 34 H 0.161092 35 H -0.009573 36 H 0.000907 37 H 0.125078 38 H 0.060057 39 H 0.062591 40 H 0.060589 41 H 0.103713 42 H 0.066359 43 H -0.027705 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.038648 2 F -0.635036 3 F -0.758894 4 O -0.443092 6 N -0.652679 7 N -0.456442 8 N -0.375500 9 N -0.648591 10 N -0.592257 11 C 0.441922 12 C 0.568333 13 C 0.397487 14 C 1.063926 15 C -0.723403 16 C 0.047773 17 C 0.501629 18 C 0.534060 19 C -0.980928 20 C 1.265387 21 C 0.160643 22 C 0.472953 23 C 0.046166 24 C 0.087488 25 C 0.377525 26 C -0.157643 27 C 0.131522 28 C -0.142444 29 C 0.157650 30 C -0.137269 31 C 0.488364 Electronic spatial extent (au): = 100045.2187 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5300 Y= -5.0090 Z= -2.8264 Tot= 6.7483 Quadrupole moment (field-independent basis, Debye-Ang): XX= -155.8030 YY= -250.0676 ZZ= -296.0797 XY= 28.1000 XZ= 34.4887 YZ= -71.4331 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 78.1804 YY= -16.0842 ZZ= -62.0962 XY= 28.1000 XZ= 34.4887 YZ= -71.4331 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -950.1771 YYY= -4861.5955 ZZZ= -6288.9366 XYY= -144.3050 XXY= -1159.6787 XXZ= -1062.1434 XZZ= -98.4340 YZZ= -2949.7739 YYZ= -2126.6660 XYZ= 320.7418 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7478.6632 YYYY= -72151.4687 ZZZZ= -117120.8396 XXXY= -6733.2843 XXXZ= -3813.2004 YYYX= -6309.8830 YYYZ= -37862.7823 ZZZX= -1933.8923 ZZZY= -58560.1347 XXYY= -10353.1890 XXZZ= -12039.7895 YYZZ= -39354.8272 XXYZ= -8003.6323 YYXZ= 1253.2932 ZZXY= 149.8693 N-N= 2.859120898826D+03 E-N=-9.824076794696D+03 KE= 1.741372683001D+03 Exact polarizability: 259.957 3.591 356.234 -64.573 24.567 428.047 Approx polarizability: 266.989 16.966 370.101 -45.108 21.916 370.298 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.6016 0.0005 0.0012 0.0014 1.9235 4.1612 Low frequencies --- 11.6263 16.9472 28.2886 Diagonal vibrational polarizability: 296.1218831 286.0444576 76.3448691 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 11.4806 16.8948 28.2819 Red. masses -- 7.7064 4.2469 9.7214 Frc consts -- 0.0006 0.0007 0.0046 IR Inten -- 1.1092 0.2467 2.7048 Atom AN X Y Z X Y Z X Y Z 1 16 -0.13 0.06 -0.04 -0.07 0.02 -0.02 -0.02 -0.04 0.04 2 9 0.01 -0.11 -0.18 0.01 0.02 -0.08 0.14 -0.10 -0.27 3 9 -0.05 0.02 -0.01 0.01 -0.00 0.01 0.12 0.02 0.29 4 8 0.01 0.02 0.03 -0.02 0.00 0.00 0.01 -0.04 0.02 5 1 0.05 0.01 0.04 -0.01 0.00 0.01 -0.04 -0.02 0.00 6 7 0.12 -0.01 0.08 0.05 -0.02 0.03 -0.25 0.20 -0.01 7 7 0.09 0.01 0.07 0.02 -0.01 0.02 -0.12 0.08 -0.05 8 7 0.04 0.03 0.07 0.01 -0.01 0.03 -0.06 0.03 -0.01 9 7 -0.05 0.03 0.00 -0.02 0.01 0.00 0.02 -0.04 0.03 10 7 0.22 -0.07 0.12 0.06 -0.03 0.04 0.00 0.09 -0.02 11 6 0.13 -0.01 0.08 0.04 -0.02 0.03 -0.23 0.18 -0.05 12 6 0.06 0.02 0.07 0.03 -0.02 0.03 -0.15 0.10 0.01 13 6 -0.01 0.06 0.06 -0.01 -0.01 0.03 0.02 -0.07 0.01 14 6 -0.02 0.03 0.02 -0.02 0.00 0.01 0.03 -0.05 0.04 15 6 -0.05 0.00 -0.04 -0.01 0.01 -0.01 0.03 -0.03 0.04 16 6 -0.02 -0.04 -0.08 -0.01 0.01 -0.04 0.06 -0.05 -0.03 17 6 -0.02 -0.07 -0.14 0.00 0.02 -0.06 0.10 -0.07 -0.17 18 6 -0.06 -0.07 -0.16 0.01 0.02 -0.06 0.08 -0.07 -0.20 19 6 -0.07 -0.03 -0.11 0.01 0.01 -0.04 0.07 -0.03 -0.07 20 6 -0.06 -0.00 -0.06 0.00 0.01 -0.02 0.06 -0.03 0.08 21 6 -0.08 0.04 -0.01 -0.03 0.01 -0.00 0.02 -0.06 0.04 22 6 -0.08 0.04 -0.01 -0.04 0.01 -0.01 0.01 -0.05 0.04 23 6 -0.11 0.05 -0.03 -0.05 0.02 -0.01 -0.02 -0.02 0.04 24 6 -0.07 0.03 -0.01 -0.02 0.01 0.00 0.00 -0.02 0.03 25 6 -0.02 0.02 0.02 0.00 -0.00 0.01 0.01 -0.01 0.03 26 6 -0.12 0.05 -0.03 0.21 -0.08 0.11 0.00 0.01 0.04 27 6 -0.06 0.03 -0.00 0.23 -0.08 0.11 0.00 0.04 0.03 28 6 0.10 -0.03 0.07 0.03 -0.02 0.03 0.01 0.04 0.01 29 6 0.19 -0.06 0.11 -0.18 0.06 -0.06 0.01 0.02 -0.00 30 6 0.13 -0.04 0.09 -0.19 0.06 -0.07 0.01 -0.00 0.01 31 6 0.16 -0.05 0.10 0.05 -0.02 0.03 0.00 0.06 -0.00 32 1 0.17 -0.03 0.08 0.05 -0.02 0.03 -0.30 0.24 -0.08 33 1 0.04 0.03 0.07 0.04 -0.02 0.04 -0.13 0.08 0.05 34 1 0.00 -0.04 -0.07 -0.02 0.01 -0.03 0.05 -0.04 -0.01 35 1 -0.09 -0.08 -0.20 0.01 0.02 -0.08 0.04 -0.07 -0.33 36 1 -0.11 0.07 -0.01 -0.03 0.01 0.00 0.03 -0.06 0.04 37 1 -0.12 0.05 -0.03 -0.08 0.03 -0.02 -0.04 -0.01 0.04 38 1 -0.25 0.10 -0.09 0.38 -0.14 0.18 -0.00 0.01 0.06 39 1 -0.14 0.06 -0.04 0.39 -0.14 0.19 -0.00 0.05 0.04 40 1 0.32 -0.10 0.17 -0.33 0.11 -0.13 0.02 0.02 -0.02 41 1 0.21 -0.07 0.12 -0.35 0.12 -0.14 0.02 -0.02 -0.00 42 1 -0.05 0.07 0.06 -0.01 -0.01 0.03 0.07 -0.10 0.06 43 1 -0.01 0.08 0.10 -0.02 -0.01 0.04 0.01 -0.13 -0.08 4 5 6 A A A Frequencies -- 37.4607 49.6486 54.2402 Red. masses -- 8.4801 6.4502 7.9435 Frc consts -- 0.0070 0.0094 0.0138 IR Inten -- 1.3765 1.3432 2.4431 Atom AN X Y Z X Y Z X Y Z 1 16 -0.13 -0.08 -0.04 0.11 -0.05 0.08 0.09 -0.11 0.04 2 9 -0.04 -0.04 0.11 -0.05 0.05 -0.04 -0.05 0.12 -0.13 3 9 -0.05 -0.03 0.03 0.00 -0.08 -0.06 -0.03 0.09 0.19 4 8 0.02 -0.07 -0.07 -0.11 -0.00 -0.02 -0.12 0.03 -0.09 5 1 -0.00 -0.02 -0.09 -0.18 0.04 -0.05 -0.00 0.01 -0.05 6 7 0.16 0.20 0.06 0.24 0.01 0.06 0.02 -0.03 0.03 7 7 0.02 0.13 -0.08 -0.23 0.14 -0.07 0.21 -0.12 0.04 8 7 0.05 0.07 0.02 -0.02 0.00 0.01 -0.01 -0.01 0.02 9 7 -0.01 -0.10 -0.02 -0.05 0.01 -0.00 -0.06 -0.06 -0.02 10 7 0.14 0.21 -0.09 -0.04 0.01 0.01 0.01 0.16 -0.10 11 6 0.09 0.21 -0.05 -0.06 0.14 -0.05 0.22 -0.13 0.05 12 6 0.14 0.10 0.10 0.25 -0.07 0.09 -0.12 0.04 0.01 13 6 0.01 -0.03 0.03 -0.06 -0.05 0.02 -0.08 0.01 0.01 14 6 -0.00 -0.08 -0.02 -0.08 -0.01 -0.01 -0.10 0.02 -0.03 15 6 -0.00 -0.08 0.00 -0.06 0.01 -0.01 -0.09 0.05 0.01 16 6 -0.01 -0.07 0.00 -0.07 0.03 0.01 -0.09 0.07 -0.04 17 6 -0.03 -0.05 0.09 -0.04 0.03 -0.06 -0.06 0.09 -0.07 18 6 -0.03 -0.05 0.19 -0.00 0.03 -0.15 -0.04 0.09 -0.04 19 6 -0.04 -0.05 0.16 0.01 -0.00 -0.14 -0.04 0.09 0.04 20 6 -0.02 -0.06 0.07 -0.02 -0.02 -0.06 -0.06 0.07 0.08 21 6 -0.01 -0.12 -0.00 -0.06 0.00 -0.01 -0.09 -0.02 -0.02 22 6 -0.04 -0.11 -0.02 -0.03 0.00 0.01 -0.05 -0.06 -0.01 23 6 -0.13 -0.05 -0.04 0.14 -0.05 0.09 0.13 -0.13 0.06 24 6 -0.06 -0.07 -0.03 0.04 -0.02 0.04 0.04 -0.10 0.02 25 6 -0.03 -0.03 -0.04 0.03 -0.01 0.04 0.04 -0.08 0.01 26 6 -0.01 0.02 0.01 0.01 -0.00 0.03 0.02 -0.03 0.03 27 6 0.03 0.07 0.00 -0.00 -0.00 0.02 0.02 0.01 0.01 28 6 0.05 0.08 -0.06 0.00 -0.00 0.02 0.04 0.02 -0.03 29 6 0.03 0.04 -0.11 0.02 -0.01 0.03 0.07 -0.02 -0.05 30 6 -0.01 -0.02 -0.10 0.03 -0.01 0.04 0.07 -0.07 -0.02 31 6 0.10 0.15 -0.08 -0.02 0.01 0.02 0.02 0.09 -0.06 32 1 0.08 0.28 -0.12 -0.16 0.24 -0.10 0.37 -0.20 0.06 33 1 0.18 0.06 0.19 0.46 -0.19 0.17 -0.29 0.13 -0.01 34 1 0.01 -0.09 -0.07 -0.11 0.05 0.08 -0.11 0.07 -0.06 35 1 -0.03 -0.08 0.27 0.01 0.07 -0.21 -0.06 0.09 -0.08 36 1 -0.01 -0.13 0.02 -0.04 -0.01 -0.03 -0.08 -0.04 -0.00 37 1 -0.18 -0.02 -0.04 0.23 -0.08 0.13 0.22 -0.17 0.10 38 1 -0.02 0.01 0.06 0.00 -0.00 0.02 -0.00 -0.03 0.06 39 1 0.04 0.11 0.04 -0.02 0.00 0.02 -0.00 0.05 0.03 40 1 0.05 0.05 -0.16 0.02 -0.01 0.03 0.08 -0.02 -0.08 41 1 -0.02 -0.05 -0.14 0.04 -0.02 0.04 0.08 -0.11 -0.04 42 1 -0.01 -0.04 0.10 -0.02 -0.07 0.06 -0.09 0.02 0.02 43 1 0.01 -0.05 0.00 -0.11 -0.09 0.02 -0.10 0.02 0.05 7 8 9 A A A Frequencies -- 57.1858 84.3685 90.3789 Red. masses -- 10.9267 8.0350 8.6315 Frc consts -- 0.0211 0.0337 0.0415 IR Inten -- 0.6012 4.8886 1.9437 Atom AN X Y Z X Y Z X Y Z 1 16 0.21 -0.09 0.09 -0.02 -0.01 0.03 -0.04 0.03 0.05 2 9 0.01 0.02 0.04 -0.07 0.08 0.16 -0.05 -0.06 0.09 3 9 0.03 -0.01 0.03 0.07 -0.19 -0.18 0.03 0.03 0.29 4 8 0.01 -0.01 0.00 -0.05 -0.05 -0.04 -0.09 -0.05 -0.14 5 1 0.02 -0.01 0.00 0.02 -0.07 -0.01 -0.08 -0.04 -0.14 6 7 -0.05 0.03 0.00 -0.15 0.25 0.05 0.17 0.01 -0.09 7 7 0.02 -0.01 0.01 0.23 -0.05 -0.00 0.08 -0.04 -0.18 8 7 0.01 -0.00 0.01 0.05 0.00 0.05 -0.04 -0.02 -0.12 9 7 -0.21 0.06 -0.09 -0.03 0.01 -0.01 0.10 0.05 -0.01 10 7 0.44 -0.12 0.16 -0.06 -0.02 0.02 -0.07 -0.22 0.13 11 6 -0.01 0.01 0.00 0.11 0.10 -0.00 0.20 -0.02 -0.16 12 6 -0.04 0.02 0.01 -0.18 0.18 0.09 0.02 0.01 -0.07 13 6 0.01 -0.02 0.01 -0.00 -0.08 0.05 -0.05 -0.09 -0.12 14 6 0.01 -0.01 0.01 -0.03 -0.06 -0.01 -0.04 -0.07 -0.09 15 6 0.02 -0.00 0.01 -0.00 -0.03 -0.03 -0.04 -0.03 0.02 16 6 0.01 0.00 0.02 -0.04 0.02 0.05 -0.04 -0.03 0.08 17 6 0.02 0.01 0.02 -0.01 0.03 0.01 -0.03 -0.04 0.03 18 6 0.03 0.01 0.01 0.08 0.03 -0.17 -0.02 -0.05 -0.06 19 6 0.03 0.01 0.00 0.10 -0.05 -0.24 -0.02 -0.01 -0.03 20 6 0.03 -0.00 0.01 0.06 -0.08 -0.14 -0.04 -0.02 0.06 21 6 0.01 -0.01 0.01 -0.03 -0.03 -0.02 0.05 -0.09 -0.04 22 6 -0.02 -0.01 -0.01 -0.04 -0.00 -0.00 0.06 -0.01 0.01 23 6 0.05 -0.04 0.02 0.01 0.00 0.04 -0.04 0.12 0.04 24 6 -0.16 0.04 -0.08 -0.00 0.01 0.02 0.04 0.11 0.01 25 6 -0.24 0.07 -0.11 0.02 0.01 0.02 0.02 0.13 -0.00 26 6 -0.22 0.07 -0.10 0.02 0.01 0.02 0.02 0.10 -0.03 27 6 -0.11 0.04 -0.06 0.01 -0.00 0.02 -0.01 0.05 -0.02 28 6 -0.05 0.02 -0.04 0.01 -0.00 0.03 -0.03 0.05 0.03 29 6 -0.16 0.05 -0.09 0.02 0.00 0.04 -0.03 0.09 0.05 30 6 -0.26 0.08 -0.13 0.02 0.01 0.03 -0.01 0.13 0.04 31 6 0.19 -0.05 0.06 -0.02 -0.01 0.02 -0.04 -0.06 0.07 32 1 -0.01 0.01 0.00 0.21 0.10 -0.04 0.32 -0.03 -0.19 33 1 -0.05 0.03 0.00 -0.37 0.25 0.13 -0.05 0.03 -0.01 34 1 0.01 0.01 0.04 -0.11 0.05 0.18 -0.06 -0.02 0.14 35 1 0.04 0.01 0.00 0.12 0.11 -0.23 -0.04 -0.04 -0.15 36 1 0.01 -0.02 0.01 0.00 -0.05 -0.02 0.12 -0.11 -0.09 37 1 0.15 -0.07 0.06 0.03 0.00 0.06 -0.10 0.16 0.05 38 1 -0.24 0.08 -0.10 0.02 0.01 0.02 0.03 0.10 -0.06 39 1 -0.06 0.03 -0.02 0.01 -0.00 0.02 -0.00 0.02 -0.05 40 1 -0.13 0.05 -0.09 0.01 0.00 0.04 -0.05 0.08 0.09 41 1 -0.30 0.09 -0.15 0.02 0.01 0.04 -0.01 0.16 0.06 42 1 0.02 -0.02 0.02 0.03 -0.11 0.13 -0.01 -0.12 -0.07 43 1 0.01 -0.02 -0.00 -0.05 -0.13 0.04 -0.07 -0.14 -0.16 10 11 12 A A A Frequencies -- 94.9179 128.7941 147.2188 Red. masses -- 7.3654 8.8800 9.5442 Frc consts -- 0.0391 0.0868 0.1219 IR Inten -- 5.1751 9.5706 6.8179 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.02 -0.09 0.04 -0.00 -0.03 -0.06 0.01 -0.06 2 9 -0.05 -0.08 0.26 -0.09 0.01 0.15 -0.03 0.03 -0.07 3 9 0.06 0.05 0.17 0.04 0.08 0.21 -0.06 -0.03 -0.03 4 8 0.01 0.08 0.03 0.00 -0.03 0.04 -0.07 0.02 -0.00 5 1 0.00 0.08 0.03 0.04 -0.06 0.05 -0.03 0.01 0.01 6 7 0.03 -0.08 0.00 -0.10 0.02 0.12 -0.07 0.03 0.10 7 7 -0.05 0.02 0.05 -0.02 -0.02 0.12 0.01 -0.02 0.10 8 7 -0.02 0.03 0.01 0.11 -0.09 0.13 0.07 -0.05 0.11 9 7 0.03 -0.05 0.03 -0.15 0.09 -0.15 0.30 -0.11 0.10 10 7 0.10 0.13 -0.09 -0.18 -0.19 -0.07 0.17 -0.28 0.09 11 6 -0.02 -0.04 0.04 -0.15 0.04 0.11 -0.07 0.03 0.09 12 6 0.03 -0.03 -0.02 0.05 -0.06 0.14 0.02 -0.02 0.11 13 6 0.00 0.06 0.01 0.04 -0.06 0.12 -0.01 -0.01 0.09 14 6 0.01 0.07 0.04 -0.00 -0.03 -0.00 -0.04 0.01 0.00 15 6 -0.01 0.09 0.08 -0.01 -0.04 -0.14 -0.05 0.02 0.05 16 6 -0.01 0.05 0.20 -0.00 -0.05 -0.13 -0.06 0.03 0.04 17 6 -0.02 -0.02 0.06 -0.04 -0.02 -0.00 -0.05 0.03 -0.01 18 6 0.00 -0.02 -0.26 -0.02 -0.04 0.04 -0.05 0.03 -0.03 19 6 0.01 0.02 -0.27 -0.02 0.02 0.01 -0.05 0.01 0.00 20 6 -0.01 0.04 -0.02 -0.03 -0.01 -0.02 -0.05 0.01 0.02 21 6 0.05 0.05 0.05 -0.08 0.02 -0.08 0.01 -0.00 0.01 22 6 0.04 0.00 0.01 -0.10 0.04 -0.11 0.12 -0.05 0.03 23 6 -0.06 -0.03 -0.10 0.05 0.03 -0.03 0.10 -0.04 0.02 24 6 -0.02 -0.07 -0.03 -0.04 0.07 -0.10 0.25 -0.09 0.07 25 6 -0.03 -0.08 -0.03 0.04 0.07 -0.09 0.15 -0.01 -0.01 26 6 -0.03 -0.07 -0.01 0.09 0.05 -0.08 0.03 0.05 -0.06 27 6 -0.02 -0.04 -0.02 0.14 0.03 -0.07 -0.13 0.13 -0.14 28 6 -0.00 -0.04 -0.05 0.15 0.03 -0.06 -0.15 0.14 -0.18 29 6 -0.01 -0.06 -0.07 0.15 0.04 -0.05 -0.11 0.12 -0.17 30 6 -0.02 -0.08 -0.06 0.09 0.06 -0.08 0.04 0.04 -0.09 31 6 0.04 0.03 -0.06 0.03 -0.04 -0.07 -0.03 0.01 -0.09 32 1 -0.04 -0.06 0.07 -0.27 0.10 0.10 -0.13 0.06 0.09 33 1 0.07 -0.04 -0.05 0.13 -0.10 0.15 0.04 -0.03 0.12 34 1 -0.05 0.09 0.43 0.00 -0.05 -0.13 -0.08 0.03 0.04 35 1 -0.01 0.04 -0.46 -0.01 -0.05 0.08 -0.06 0.04 -0.07 36 1 0.05 0.04 0.07 -0.13 0.06 -0.09 0.02 -0.01 -0.00 37 1 -0.11 -0.04 -0.15 0.15 0.00 0.03 0.01 -0.00 -0.02 38 1 -0.03 -0.07 0.00 0.07 0.06 -0.10 0.07 0.03 -0.02 39 1 -0.01 -0.02 -0.00 0.16 0.03 -0.06 -0.18 0.17 -0.15 40 1 0.00 -0.05 -0.09 0.16 0.03 -0.04 -0.16 0.14 -0.21 41 1 -0.02 -0.10 -0.07 0.08 0.06 -0.09 0.09 -0.00 -0.09 42 1 0.02 0.06 -0.01 0.03 -0.06 0.12 -0.02 -0.01 0.09 43 1 -0.00 0.06 0.01 -0.01 -0.06 0.19 -0.06 -0.01 0.16 13 14 15 A A A Frequencies -- 160.6115 174.6278 188.6040 Red. masses -- 7.9538 7.9020 9.3098 Frc consts -- 0.1209 0.1420 0.1951 IR Inten -- 11.6868 2.8285 1.6726 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.14 -0.05 -0.08 -0.03 0.01 0.10 0.10 -0.04 2 9 -0.06 -0.00 0.03 -0.12 0.15 0.10 -0.07 0.14 -0.14 3 9 0.01 0.03 0.10 0.08 -0.02 0.12 -0.02 -0.26 0.09 4 8 -0.07 -0.03 -0.01 0.23 -0.07 0.13 0.06 -0.08 0.28 5 1 -0.07 -0.07 -0.00 0.19 -0.08 0.13 -0.06 -0.15 0.28 6 7 -0.04 0.08 0.04 0.05 -0.08 -0.08 0.08 0.01 0.03 7 7 0.05 -0.08 -0.04 -0.05 0.10 0.03 -0.05 0.04 -0.01 8 7 0.09 -0.14 0.03 -0.08 0.16 -0.06 -0.17 0.08 -0.00 9 7 0.08 0.10 0.02 -0.01 -0.04 -0.00 0.07 0.07 0.03 10 7 0.21 0.29 -0.04 0.08 -0.02 0.08 -0.01 0.00 -0.13 11 6 -0.03 0.05 -0.04 0.03 -0.04 0.02 0.11 -0.01 0.01 12 6 0.03 -0.04 0.08 -0.01 0.05 -0.12 -0.09 0.07 0.03 13 6 0.02 -0.14 0.02 0.02 0.14 -0.04 -0.08 -0.00 -0.00 14 6 -0.02 -0.04 -0.05 0.06 -0.00 0.02 -0.03 -0.03 0.09 15 6 -0.01 -0.04 -0.12 -0.01 -0.12 -0.18 -0.11 -0.11 0.08 16 6 -0.01 -0.05 -0.12 -0.01 -0.08 -0.23 -0.15 -0.06 0.11 17 6 -0.04 -0.03 -0.02 -0.02 0.01 -0.07 -0.06 0.01 0.02 18 6 -0.03 -0.04 0.07 0.07 -0.02 -0.02 0.01 0.00 0.03 19 6 -0.03 -0.00 0.03 0.07 -0.02 -0.05 0.02 -0.05 0.07 20 6 -0.02 -0.02 -0.04 0.03 -0.09 -0.07 -0.05 -0.15 0.05 21 6 -0.02 0.05 -0.08 -0.12 0.01 -0.05 0.04 0.07 0.05 22 6 0.03 0.13 -0.02 -0.10 -0.02 -0.04 0.12 0.07 0.05 23 6 0.12 0.07 -0.02 0.10 -0.06 0.09 -0.05 0.09 -0.12 24 6 0.12 0.06 0.02 0.09 -0.05 0.07 -0.03 0.06 -0.06 25 6 0.04 -0.02 0.03 0.07 -0.03 0.06 -0.03 0.03 -0.08 26 6 0.00 -0.08 -0.04 0.01 -0.00 0.05 0.01 -0.01 -0.10 27 6 -0.11 -0.15 -0.03 -0.08 0.04 0.00 0.06 -0.06 -0.07 28 6 -0.16 -0.15 0.04 -0.11 0.05 -0.01 0.08 -0.07 -0.06 29 6 -0.14 -0.09 0.10 -0.08 0.03 0.00 0.06 -0.03 -0.05 30 6 -0.04 -0.02 0.10 0.02 -0.01 0.04 0.00 0.02 -0.07 31 6 -0.06 -0.05 0.02 -0.05 0.03 0.02 0.05 -0.06 -0.08 32 1 -0.07 0.13 -0.09 0.06 -0.12 0.08 0.24 -0.05 0.00 33 1 0.04 -0.06 0.16 -0.01 0.07 -0.21 -0.16 0.10 0.05 34 1 0.01 -0.06 -0.18 -0.05 -0.08 -0.24 -0.21 -0.04 0.12 35 1 -0.02 -0.06 0.17 0.09 -0.00 0.04 0.02 0.04 -0.01 36 1 0.00 0.08 -0.17 -0.26 0.11 -0.04 0.00 0.14 -0.04 37 1 0.14 0.06 -0.03 0.17 -0.08 0.13 -0.13 0.10 -0.17 38 1 0.05 -0.08 -0.10 0.03 -0.01 0.06 0.01 -0.01 -0.13 39 1 -0.13 -0.21 -0.10 -0.11 0.05 -0.01 0.08 -0.07 -0.07 40 1 -0.20 -0.10 0.16 -0.10 0.04 -0.02 0.06 -0.04 -0.01 41 1 -0.02 0.04 0.16 0.04 -0.02 0.05 -0.01 0.02 -0.08 42 1 0.07 -0.16 0.03 -0.05 0.16 -0.04 -0.03 -0.03 0.05 43 1 -0.06 -0.18 0.07 0.11 0.19 -0.11 -0.06 -0.05 -0.09 16 17 18 A A A Frequencies -- 207.7542 230.7117 256.7688 Red. masses -- 6.5463 7.1884 8.5972 Frc consts -- 0.1665 0.2254 0.3340 IR Inten -- 2.0863 3.0748 8.2144 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.06 0.06 -0.09 -0.06 0.11 -0.04 -0.12 0.13 2 9 -0.09 0.13 -0.06 0.08 -0.06 0.01 -0.05 0.07 0.05 3 9 -0.07 -0.09 0.04 0.03 0.02 -0.05 -0.09 0.25 -0.09 4 8 0.15 -0.01 -0.16 -0.08 -0.03 -0.10 0.10 -0.04 0.33 5 1 0.25 0.06 -0.16 0.01 0.03 -0.10 -0.11 -0.19 0.33 6 7 -0.10 -0.03 -0.05 0.03 -0.07 0.06 0.02 0.08 0.02 7 7 0.08 0.04 0.10 -0.09 0.09 0.12 0.01 -0.11 -0.13 8 7 0.23 0.01 0.02 -0.15 0.15 0.05 -0.01 -0.15 -0.02 9 7 0.11 -0.04 -0.01 0.01 0.04 -0.09 0.12 -0.09 0.02 10 7 -0.02 0.10 -0.01 0.11 0.07 -0.13 -0.00 0.03 -0.08 11 6 -0.13 0.01 0.06 0.02 -0.05 0.12 0.04 0.04 -0.11 12 6 0.13 -0.03 -0.08 -0.07 0.06 0.02 -0.01 -0.05 0.07 13 6 0.08 0.12 0.00 -0.07 0.06 0.05 0.02 -0.07 -0.03 14 6 0.04 0.00 -0.08 -0.04 -0.06 0.00 0.06 0.01 0.07 15 6 -0.07 -0.05 0.03 0.03 0.02 0.03 0.03 0.03 -0.04 16 6 -0.11 -0.01 0.04 0.04 0.02 0.06 0.02 0.05 -0.09 17 6 -0.06 0.03 -0.02 0.05 -0.00 0.03 -0.00 0.05 -0.08 18 6 -0.04 0.03 -0.08 0.04 -0.00 0.01 -0.05 0.05 -0.13 19 6 -0.03 0.01 0.00 0.04 -0.00 0.01 -0.06 0.06 -0.02 20 6 -0.08 -0.04 0.05 0.05 0.01 0.02 -0.03 0.09 -0.02 21 6 0.05 -0.09 -0.03 -0.00 -0.09 -0.00 0.01 0.01 0.03 22 6 0.12 -0.10 0.02 -0.06 -0.06 -0.05 0.07 -0.12 0.03 23 6 -0.12 0.07 -0.01 0.03 0.07 0.12 -0.11 0.03 0.07 24 6 -0.03 0.06 -0.03 0.06 0.11 -0.02 0.01 0.02 0.01 25 6 -0.04 0.07 -0.03 0.10 0.13 -0.06 -0.01 0.07 -0.04 26 6 -0.02 0.03 -0.04 0.10 0.01 -0.17 -0.01 0.02 -0.09 27 6 0.02 -0.05 0.01 0.01 -0.13 -0.15 0.02 -0.06 -0.06 28 6 0.02 -0.07 0.07 -0.05 -0.14 -0.07 0.04 -0.08 -0.01 29 6 -0.01 -0.02 0.08 -0.03 -0.02 0.04 0.00 -0.01 0.01 30 6 -0.04 0.06 0.04 0.06 0.11 0.01 -0.02 0.07 -0.02 31 6 0.00 -0.04 0.06 -0.03 -0.14 -0.08 0.03 -0.08 -0.02 32 1 -0.30 0.02 0.12 0.09 -0.13 0.17 0.07 0.12 -0.20 33 1 0.23 -0.05 -0.17 -0.10 0.09 -0.05 -0.03 -0.07 0.20 34 1 -0.16 0.01 0.07 0.05 0.02 0.07 0.00 0.06 -0.06 35 1 -0.06 0.06 -0.21 0.03 0.01 -0.02 -0.09 0.04 -0.22 36 1 0.02 -0.06 -0.05 0.05 -0.16 0.05 -0.08 0.05 0.07 37 1 -0.22 0.13 -0.02 0.05 0.12 0.21 -0.21 0.10 0.08 38 1 -0.01 0.04 -0.08 0.16 0.02 -0.28 0.00 0.03 -0.14 39 1 0.04 -0.10 -0.02 0.01 -0.20 -0.22 0.04 -0.09 -0.07 40 1 -0.01 -0.03 0.13 -0.10 -0.03 0.17 -0.01 -0.02 0.07 41 1 -0.06 0.10 0.06 0.06 0.19 0.07 -0.04 0.10 -0.01 42 1 -0.02 0.16 -0.03 -0.15 0.07 0.11 0.03 -0.04 -0.15 43 1 0.08 0.20 0.12 0.01 0.09 -0.03 0.05 -0.02 0.02 19 20 21 A A A Frequencies -- 263.5260 290.5484 302.8568 Red. masses -- 7.6815 6.7327 6.7736 Frc consts -- 0.3143 0.3349 0.3661 IR Inten -- 2.0391 0.9937 24.0648 Atom AN X Y Z X Y Z X Y Z 1 16 0.10 -0.01 -0.03 -0.13 0.05 0.00 0.01 0.01 0.19 2 9 -0.06 0.02 0.06 0.02 -0.04 -0.01 -0.05 -0.02 -0.01 3 9 0.06 0.12 -0.03 0.03 -0.09 0.03 0.11 -0.06 0.04 4 8 -0.13 -0.02 -0.11 -0.03 0.07 0.02 -0.15 0.15 0.01 5 1 -0.03 0.00 -0.10 -0.05 0.06 0.02 -0.14 0.12 0.02 6 7 0.03 -0.04 0.09 -0.02 0.00 -0.05 -0.03 -0.00 -0.08 7 7 -0.09 0.06 0.10 0.04 -0.00 -0.02 0.07 0.02 -0.01 8 7 -0.15 0.10 0.06 0.06 -0.00 -0.03 0.10 0.02 -0.04 9 7 0.25 -0.09 0.11 0.07 -0.02 0.06 0.01 0.01 0.12 10 7 -0.11 0.04 0.02 -0.12 0.03 -0.11 0.06 -0.09 -0.12 11 6 0.02 -0.03 0.11 -0.01 0.00 -0.03 -0.02 0.00 -0.02 12 6 -0.08 0.05 0.06 0.04 -0.00 -0.05 0.06 0.00 -0.09 13 6 -0.07 -0.00 0.05 0.02 0.01 -0.01 0.02 0.02 -0.02 14 6 -0.05 -0.05 -0.04 -0.00 0.06 0.01 -0.03 0.13 -0.01 15 6 0.03 -0.03 -0.13 -0.02 0.02 0.02 -0.02 0.03 -0.01 16 6 0.05 -0.04 -0.23 -0.00 -0.00 0.01 0.02 -0.02 -0.13 17 6 -0.00 -0.02 -0.08 -0.00 -0.01 0.02 -0.05 -0.03 -0.01 18 6 0.02 -0.04 0.03 0.01 -0.00 0.05 -0.00 -0.04 0.14 19 6 0.02 -0.05 -0.06 0.01 -0.01 -0.01 0.01 -0.09 -0.12 20 6 0.06 -0.00 -0.09 0.00 -0.00 0.00 0.05 -0.00 -0.06 21 6 0.02 -0.04 -0.04 -0.05 0.05 0.01 -0.06 0.08 0.05 22 6 0.19 -0.05 0.06 -0.06 0.03 0.01 0.03 0.02 0.11 23 6 -0.09 0.03 -0.10 0.26 -0.09 0.17 -0.19 0.07 0.06 24 6 0.03 -0.03 -0.00 0.14 -0.05 0.09 -0.08 0.03 0.06 25 6 -0.11 0.00 -0.03 -0.10 0.03 -0.04 -0.01 -0.04 0.04 26 6 -0.12 0.04 -0.00 -0.20 0.06 -0.10 0.03 -0.08 0.02 27 6 0.02 0.02 0.06 0.02 -0.02 -0.01 -0.00 -0.04 -0.02 28 6 0.11 -0.01 0.09 0.22 -0.09 0.05 -0.01 -0.01 -0.13 29 6 0.01 -0.00 0.02 -0.00 0.00 -0.03 0.04 -0.02 -0.08 30 6 -0.12 0.01 -0.03 -0.19 0.07 -0.10 0.06 -0.05 -0.04 31 6 0.09 0.01 0.09 0.20 -0.09 0.04 0.00 -0.02 -0.16 32 1 0.10 -0.09 0.13 -0.04 0.01 -0.02 -0.08 -0.00 0.00 33 1 -0.12 0.07 0.04 0.05 -0.01 -0.07 0.09 0.00 -0.14 34 1 0.10 -0.06 -0.32 0.01 -0.00 -0.01 0.10 -0.05 -0.24 35 1 0.06 -0.05 0.20 0.02 -0.00 0.11 0.10 -0.04 0.47 36 1 0.05 -0.02 -0.13 -0.08 0.06 0.05 -0.12 0.14 0.03 37 1 -0.27 0.08 -0.20 0.38 -0.13 0.23 -0.29 0.12 0.03 38 1 -0.18 0.05 0.01 -0.34 0.11 -0.18 0.08 -0.10 0.03 39 1 0.04 0.02 0.07 0.02 -0.01 -0.00 0.00 0.02 0.02 40 1 0.04 -0.00 -0.00 -0.02 0.00 -0.02 0.04 -0.02 -0.07 41 1 -0.17 0.03 -0.05 -0.28 0.09 -0.16 0.08 -0.13 -0.07 42 1 -0.12 -0.00 0.12 0.08 -0.01 -0.01 0.12 -0.02 0.02 43 1 -0.03 -0.01 -0.02 -0.02 -0.02 -0.01 -0.07 -0.05 -0.01 22 23 24 A A A Frequencies -- 314.3441 322.6541 351.8056 Red. masses -- 6.9317 6.6830 5.9729 Frc consts -- 0.4036 0.4099 0.4356 IR Inten -- 18.5838 7.2584 13.6640 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.15 0.10 -0.02 0.06 0.03 0.00 -0.03 0.00 2 9 0.00 0.06 0.10 -0.05 0.08 -0.15 -0.00 -0.01 0.01 3 9 -0.12 0.03 -0.05 0.07 0.23 -0.00 0.03 -0.14 0.03 4 8 0.09 -0.09 -0.17 0.18 -0.16 -0.09 0.23 0.16 -0.19 5 1 0.18 0.04 -0.19 0.23 -0.08 -0.11 0.21 0.31 -0.25 6 7 0.01 -0.01 0.02 0.00 0.01 0.03 0.03 0.04 0.11 7 7 -0.03 -0.01 -0.01 -0.02 -0.03 -0.02 -0.11 -0.13 -0.10 8 7 -0.04 -0.01 0.01 -0.02 -0.05 0.02 -0.16 -0.15 0.04 9 7 -0.03 0.10 0.12 -0.02 0.04 0.04 0.01 -0.03 0.01 10 7 0.01 -0.09 -0.11 -0.00 -0.03 -0.04 0.01 0.01 -0.00 11 6 -0.00 -0.01 -0.00 -0.01 0.01 -0.01 0.03 0.00 -0.06 12 6 -0.02 -0.01 0.02 -0.01 -0.03 0.05 -0.12 -0.08 0.18 13 6 0.01 -0.01 0.01 -0.05 0.04 0.00 0.00 0.10 0.01 14 6 0.03 -0.10 0.01 -0.01 -0.12 -0.02 0.05 0.17 0.02 15 6 0.03 -0.07 -0.01 0.02 0.00 0.03 -0.03 0.05 0.02 16 6 0.04 -0.05 -0.09 -0.08 0.03 0.20 0.03 -0.01 -0.08 17 6 0.09 -0.01 -0.11 -0.10 -0.00 0.13 -0.00 -0.00 -0.01 18 6 0.03 0.00 -0.21 -0.02 -0.03 0.15 -0.00 -0.00 0.05 19 6 0.01 0.07 0.20 -0.01 -0.14 -0.24 -0.00 0.01 -0.05 20 6 -0.03 -0.01 0.11 0.06 -0.01 -0.14 -0.01 0.02 0.01 21 6 0.01 -0.07 0.02 0.04 -0.06 -0.01 -0.05 0.06 0.03 22 6 -0.02 0.11 0.11 -0.02 0.05 0.03 -0.00 -0.02 0.01 23 6 0.01 0.03 0.08 0.03 0.00 0.05 -0.03 -0.00 -0.00 24 6 -0.02 0.02 0.08 0.00 0.01 0.03 -0.00 -0.01 0.00 25 6 -0.05 -0.08 0.06 -0.03 -0.04 0.03 0.02 0.04 -0.01 26 6 -0.06 -0.09 0.04 -0.04 -0.04 0.02 0.02 0.02 -0.02 27 6 -0.01 -0.02 0.01 -0.01 -0.00 0.01 0.01 -0.00 -0.02 28 6 0.05 -0.01 -0.10 0.02 -0.00 -0.03 -0.00 -0.01 0.00 29 6 0.04 -0.02 -0.10 0.01 -0.01 -0.04 -0.00 0.01 0.02 30 6 -0.01 -0.09 -0.06 -0.01 -0.04 -0.03 0.01 0.04 0.01 31 6 0.06 0.00 -0.13 0.03 0.01 -0.04 -0.01 -0.02 0.01 32 1 0.01 -0.00 -0.01 -0.01 0.03 -0.03 0.13 0.07 -0.17 33 1 -0.02 -0.01 0.04 -0.01 -0.04 0.09 -0.18 -0.09 0.34 34 1 -0.01 -0.03 -0.05 -0.05 0.03 0.22 0.07 -0.02 -0.14 35 1 -0.11 -0.04 -0.59 0.11 0.03 0.48 0.02 -0.01 0.14 36 1 0.07 -0.07 -0.06 0.16 -0.14 -0.03 -0.14 0.11 0.07 37 1 0.03 0.01 0.06 0.06 -0.01 0.05 -0.05 0.00 -0.01 38 1 -0.07 -0.09 0.06 -0.05 -0.04 0.03 0.03 0.03 -0.04 39 1 -0.01 0.07 0.08 -0.01 0.03 0.04 0.01 -0.02 -0.04 40 1 0.05 -0.02 -0.13 0.01 -0.01 -0.06 -0.01 0.01 0.04 41 1 -0.01 -0.17 -0.13 -0.02 -0.08 -0.06 0.01 0.06 0.02 42 1 -0.06 0.02 -0.02 -0.22 0.13 -0.10 0.07 0.13 -0.25 43 1 0.08 0.05 -0.00 0.07 0.20 0.08 0.01 0.16 0.11 25 26 27 A A A Frequencies -- 385.7347 401.4684 416.3849 Red. masses -- 8.4139 2.5772 2.9470 Frc consts -- 0.7376 0.2447 0.3010 IR Inten -- 1.4954 17.8043 0.3758 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.00 -0.06 0.01 0.00 -0.00 0.00 0.00 -0.00 2 9 -0.16 0.30 -0.03 0.04 -0.02 0.03 -0.00 -0.01 0.00 3 9 -0.02 0.14 -0.07 0.03 0.01 -0.00 0.01 -0.00 -0.00 4 8 -0.14 0.16 -0.04 -0.07 -0.02 0.04 -0.00 -0.00 0.00 5 1 -0.20 0.20 -0.07 -0.10 -0.07 0.05 -0.00 -0.00 0.00 6 7 0.00 0.00 -0.00 -0.02 0.04 -0.00 -0.00 0.00 0.00 7 7 0.00 -0.02 -0.02 0.03 -0.05 -0.03 0.00 -0.00 -0.00 8 7 -0.01 -0.01 -0.00 0.05 -0.06 0.00 0.00 -0.00 0.00 9 7 -0.08 -0.01 -0.02 0.01 -0.00 0.01 -0.00 0.00 -0.00 10 7 0.01 0.02 0.01 -0.00 0.00 0.00 0.01 -0.00 0.00 11 6 0.01 -0.00 -0.01 -0.02 0.03 -0.03 -0.00 0.00 -0.00 12 6 -0.01 -0.01 0.00 0.03 -0.03 0.02 0.00 -0.00 0.00 13 6 0.05 0.01 0.00 -0.15 0.21 -0.03 -0.00 0.01 -0.00 14 6 0.05 0.09 0.07 -0.10 0.00 -0.04 -0.00 -0.00 -0.00 15 6 0.06 -0.02 0.14 -0.03 -0.04 -0.02 -0.00 0.00 0.00 16 6 0.04 -0.22 0.07 -0.01 -0.04 0.03 -0.00 0.01 -0.01 17 6 0.05 -0.24 -0.05 0.04 -0.02 -0.03 -0.01 0.01 -0.01 18 6 0.07 -0.28 -0.07 0.08 -0.03 -0.01 -0.00 0.01 -0.00 19 6 0.00 -0.21 0.04 0.07 0.01 0.07 0.00 -0.01 0.00 20 6 0.08 -0.04 0.11 0.04 -0.04 0.01 0.01 0.00 0.01 21 6 0.07 0.02 0.12 -0.04 0.01 -0.01 0.00 -0.00 0.00 22 6 -0.00 -0.01 0.02 -0.01 0.00 -0.00 0.01 -0.00 0.00 23 6 0.06 -0.05 0.01 -0.01 0.01 -0.02 -0.01 0.00 -0.00 24 6 -0.02 -0.02 -0.01 0.01 -0.00 0.00 -0.01 0.00 -0.00 25 6 0.02 0.05 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 26 6 0.03 0.04 -0.04 0.00 0.00 -0.00 -0.18 0.06 -0.08 27 6 0.02 -0.00 -0.03 -0.00 0.00 -0.00 0.19 -0.07 0.08 28 6 -0.01 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 29 6 -0.01 0.02 0.03 0.00 0.00 0.00 -0.18 0.06 -0.08 30 6 0.03 0.05 0.01 -0.00 0.00 -0.00 0.19 -0.07 0.08 31 6 -0.03 -0.03 0.02 0.00 -0.00 0.00 -0.01 0.00 -0.01 32 1 0.01 0.00 -0.02 -0.05 0.07 -0.06 -0.00 0.00 -0.00 33 1 -0.01 -0.01 0.01 0.04 -0.05 0.06 0.00 -0.00 0.00 34 1 0.17 -0.23 0.16 -0.04 -0.02 0.10 -0.00 0.01 -0.02 35 1 -0.00 -0.36 -0.14 0.06 -0.03 -0.05 0.00 0.01 0.01 36 1 0.04 0.02 0.17 -0.04 0.01 -0.02 0.00 -0.00 0.00 37 1 0.13 -0.09 0.01 -0.03 0.01 -0.03 0.03 -0.01 0.01 38 1 0.04 0.05 -0.07 0.00 0.00 -0.00 -0.40 0.14 -0.18 39 1 0.03 -0.04 -0.05 -0.01 0.00 -0.01 0.39 -0.14 0.17 40 1 -0.02 0.02 0.06 0.00 0.00 0.00 -0.40 0.14 -0.18 41 1 0.04 0.08 0.04 -0.01 0.01 -0.00 0.38 -0.14 0.17 42 1 0.11 0.00 -0.04 -0.49 0.37 -0.26 -0.01 0.01 -0.01 43 1 0.05 -0.01 -0.01 0.05 0.55 0.22 0.00 0.02 0.01 28 29 30 A A A Frequencies -- 422.3256 461.2680 466.2063 Red. masses -- 8.7676 6.8250 4.8198 Frc consts -- 0.9214 0.8556 0.6172 IR Inten -- 105.3050 0.4699 0.2753 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.05 0.07 0.10 0.05 -0.05 0.03 -0.04 0.04 2 9 0.19 0.18 -0.04 0.08 0.02 0.02 -0.08 -0.05 -0.02 3 9 -0.16 -0.03 0.06 -0.05 0.03 0.00 0.09 0.05 -0.04 4 8 -0.05 0.06 0.00 0.04 -0.08 -0.05 0.06 0.04 -0.02 5 1 -0.06 0.00 0.02 0.17 -0.00 -0.05 0.05 0.06 -0.02 6 7 0.01 -0.00 0.03 -0.01 -0.01 -0.06 0.00 -0.01 0.00 7 7 -0.03 -0.00 0.01 0.04 0.02 -0.02 -0.01 0.01 0.01 8 7 -0.03 -0.00 0.01 0.03 0.02 -0.01 -0.01 0.01 0.00 9 7 0.06 0.00 -0.04 -0.09 -0.13 0.20 0.03 0.02 -0.05 10 7 -0.02 -0.01 0.01 -0.00 0.04 -0.08 -0.07 0.02 -0.01 11 6 0.01 -0.00 0.02 -0.01 -0.00 -0.03 0.00 -0.01 0.01 12 6 -0.02 0.01 0.03 0.03 -0.00 -0.06 -0.01 0.01 0.00 13 6 0.02 -0.01 -0.01 -0.03 -0.06 0.04 0.02 -0.06 0.01 14 6 0.01 0.04 -0.05 -0.06 -0.05 0.06 -0.02 0.06 -0.03 15 6 0.01 -0.04 -0.20 -0.02 -0.02 -0.00 -0.02 0.01 -0.07 16 6 0.08 -0.21 0.14 0.02 -0.04 0.01 -0.10 0.01 0.15 17 6 0.18 -0.10 0.20 0.06 0.00 0.03 -0.04 -0.06 -0.07 18 6 0.10 -0.14 0.10 0.03 -0.00 0.02 0.06 -0.05 -0.03 19 6 -0.02 0.32 -0.14 0.00 0.06 -0.06 0.05 0.01 0.20 20 6 -0.21 -0.02 -0.22 -0.04 -0.00 -0.04 0.09 0.01 -0.00 21 6 -0.00 0.06 -0.09 -0.16 0.03 0.05 -0.09 0.08 -0.07 22 6 0.00 0.01 -0.06 -0.14 0.05 0.10 -0.08 0.03 -0.08 23 6 -0.04 0.06 0.02 -0.16 -0.15 -0.07 -0.11 0.09 -0.04 24 6 0.04 0.03 -0.01 -0.06 -0.19 0.12 0.08 0.02 0.00 25 6 -0.01 -0.06 0.02 0.14 0.10 0.06 0.15 -0.09 0.06 26 6 -0.05 -0.04 0.03 0.06 0.11 -0.07 -0.02 -0.03 0.01 27 6 -0.01 -0.00 0.04 -0.03 0.02 -0.08 -0.10 0.03 -0.03 28 6 0.01 0.01 0.00 0.04 -0.04 -0.00 0.05 -0.01 0.03 29 6 -0.02 -0.02 -0.04 -0.06 0.12 0.03 -0.10 0.01 -0.06 30 6 -0.01 -0.07 -0.00 0.06 0.18 0.03 -0.00 -0.05 -0.00 31 6 0.03 0.04 -0.00 0.05 -0.18 0.03 0.17 -0.02 0.07 32 1 0.03 -0.00 0.01 -0.05 -0.01 -0.01 0.01 -0.02 0.01 33 1 -0.04 0.01 0.04 0.07 -0.01 -0.10 -0.01 0.01 -0.01 34 1 0.09 -0.19 0.29 -0.00 -0.03 0.01 -0.13 0.05 0.46 35 1 -0.11 -0.31 -0.19 -0.00 -0.03 0.01 0.04 -0.07 -0.06 36 1 -0.06 0.11 -0.11 -0.13 0.02 0.03 -0.14 0.10 -0.03 37 1 -0.09 0.11 0.05 -0.21 -0.23 -0.27 -0.20 0.15 -0.04 38 1 -0.10 -0.03 0.06 0.05 0.15 -0.21 -0.13 0.00 -0.00 39 1 0.00 0.02 0.06 -0.10 0.00 -0.16 -0.22 0.09 -0.07 40 1 -0.04 -0.00 -0.09 -0.21 0.14 0.11 -0.23 0.06 -0.15 41 1 0.00 -0.10 -0.02 0.00 0.25 0.04 -0.09 -0.03 -0.05 42 1 0.06 -0.03 0.00 0.02 -0.09 0.11 0.22 -0.15 0.10 43 1 -0.02 -0.05 -0.02 -0.07 -0.12 -0.02 -0.14 -0.24 -0.05 31 32 33 A A A Frequencies -- 481.4617 518.7358 539.9102 Red. masses -- 4.7407 5.4454 5.4001 Frc consts -- 0.6475 0.8633 0.9275 IR Inten -- 2.4526 55.3501 6.1054 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 0.00 -0.01 0.01 -0.00 0.04 0.01 0.04 2 9 0.03 0.05 0.01 -0.01 -0.08 -0.07 0.07 0.02 -0.02 3 9 -0.06 -0.05 0.03 -0.00 0.08 0.01 -0.04 0.05 -0.02 4 8 -0.06 -0.02 0.03 -0.10 0.12 -0.02 0.00 0.01 -0.02 5 1 -0.08 -0.05 0.03 -0.21 0.15 -0.06 0.10 0.05 -0.01 6 7 0.00 0.01 0.00 0.01 0.01 0.02 -0.00 -0.00 -0.04 7 7 -0.00 -0.01 -0.00 -0.03 -0.01 -0.00 0.02 -0.00 -0.02 8 7 0.00 -0.01 -0.00 -0.02 -0.02 0.00 0.01 0.00 -0.00 9 7 -0.08 0.07 -0.09 -0.07 -0.02 0.02 0.13 0.02 0.02 10 7 -0.09 0.03 -0.02 0.00 -0.00 -0.04 -0.01 0.03 0.13 11 6 0.00 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.03 12 6 -0.00 -0.00 0.01 -0.03 -0.00 0.02 0.01 -0.01 -0.03 13 6 0.01 0.06 -0.01 0.12 0.05 -0.02 -0.00 -0.02 0.05 14 6 0.05 -0.05 0.03 0.12 0.02 0.05 -0.01 -0.01 0.08 15 6 0.04 0.02 0.11 0.05 -0.16 -0.19 -0.03 -0.03 0.07 16 6 0.09 0.02 -0.12 -0.09 -0.02 0.01 0.02 -0.06 -0.04 17 6 0.01 0.03 0.05 -0.13 0.09 0.25 -0.03 0.02 0.25 18 6 -0.07 0.03 0.01 -0.00 0.12 -0.09 0.00 0.04 -0.06 19 6 -0.06 -0.08 -0.14 0.07 -0.04 0.11 0.04 -0.13 -0.06 20 6 -0.04 0.00 0.07 0.02 -0.21 -0.12 0.05 -0.04 0.15 21 6 0.10 -0.08 0.04 0.11 -0.01 0.04 -0.21 0.03 -0.00 22 6 0.01 -0.01 -0.02 0.06 -0.01 0.03 -0.20 0.04 -0.07 23 6 -0.04 0.07 -0.04 -0.00 -0.05 0.01 -0.04 0.06 -0.03 24 6 0.04 0.04 -0.02 -0.05 -0.03 0.02 0.11 0.01 -0.03 25 6 0.19 -0.10 0.08 0.02 0.02 0.04 -0.01 -0.04 -0.10 26 6 0.02 -0.03 0.02 0.01 0.01 0.02 -0.01 -0.01 -0.09 27 6 -0.13 0.04 -0.05 -0.02 0.01 0.00 0.07 -0.01 -0.05 28 6 0.05 -0.01 0.03 0.00 -0.00 -0.01 0.00 0.01 0.04 29 6 -0.13 0.02 -0.07 -0.02 0.04 0.01 0.04 -0.09 -0.04 30 6 0.02 -0.05 0.01 0.02 0.03 0.02 -0.03 -0.07 -0.08 31 6 0.21 -0.04 0.10 0.03 -0.05 -0.01 -0.09 0.11 0.05 32 1 0.00 0.01 -0.01 0.04 0.01 -0.01 -0.02 -0.00 -0.02 33 1 -0.01 -0.01 0.02 -0.05 0.00 0.05 0.03 -0.01 -0.05 34 1 0.16 -0.03 -0.40 -0.13 -0.04 -0.22 0.13 -0.12 -0.40 35 1 -0.04 0.07 0.03 0.05 0.34 -0.46 0.05 0.22 -0.36 36 1 0.15 -0.12 0.06 -0.05 0.14 -0.02 -0.30 0.06 0.07 37 1 -0.02 0.08 0.01 0.04 -0.09 -0.00 -0.18 0.15 -0.05 38 1 -0.12 0.01 -0.01 0.01 0.02 -0.01 -0.02 -0.02 -0.05 39 1 -0.31 0.11 -0.12 -0.05 0.03 -0.00 0.11 -0.08 -0.08 40 1 -0.30 0.09 -0.17 -0.05 0.04 0.03 0.10 -0.09 -0.10 41 1 -0.10 -0.01 -0.05 0.01 0.03 0.01 -0.03 -0.05 -0.05 42 1 -0.18 0.14 -0.11 0.05 0.10 -0.12 0.03 -0.03 0.06 43 1 0.16 0.23 0.04 0.21 0.14 -0.00 -0.01 -0.05 0.01 34 35 36 A A A Frequencies -- 545.5945 561.0039 573.9358 Red. masses -- 8.1620 4.4429 4.1820 Frc consts -- 1.4315 0.8239 0.8116 IR Inten -- 6.0699 82.5527 5.0378 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 0.13 0.14 0.00 0.03 0.02 -0.04 -0.00 -0.02 2 9 -0.02 -0.01 0.01 -0.15 -0.03 -0.08 0.05 -0.02 0.01 3 9 0.01 -0.01 0.02 0.12 -0.07 -0.04 -0.03 0.07 -0.02 4 8 -0.01 0.01 -0.00 0.01 -0.05 0.03 0.10 0.02 0.00 5 1 -0.06 0.01 -0.02 0.20 -0.16 0.11 0.19 -0.00 0.03 6 7 0.00 0.00 0.01 -0.00 0.00 0.01 -0.01 -0.00 -0.00 7 7 -0.01 -0.00 0.01 0.00 0.00 0.01 0.03 0.00 0.01 8 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 9 7 -0.09 -0.03 0.04 -0.02 -0.03 0.01 -0.04 0.03 -0.02 10 7 -0.08 0.14 0.24 0.00 0.01 -0.00 -0.07 0.01 -0.01 11 6 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.02 0.00 0.01 12 6 -0.01 0.00 0.01 0.01 0.00 0.01 0.03 -0.00 -0.01 13 6 0.01 0.01 -0.02 -0.04 0.01 -0.02 -0.15 -0.06 -0.01 14 6 0.01 0.00 -0.02 -0.02 -0.03 -0.03 -0.15 0.11 -0.08 15 6 0.02 -0.01 -0.05 0.02 0.14 -0.04 -0.10 -0.03 0.03 16 6 -0.02 0.03 0.02 0.06 -0.04 -0.05 -0.04 -0.08 -0.06 17 6 0.02 0.01 -0.12 -0.14 -0.11 0.22 0.00 0.00 0.08 18 6 -0.00 0.00 0.02 0.03 -0.09 -0.01 0.08 0.02 -0.01 19 6 -0.01 0.05 0.04 0.01 0.21 0.02 0.08 -0.01 -0.03 20 6 -0.03 -0.02 -0.10 0.04 0.19 0.08 0.03 -0.03 0.05 21 6 0.10 -0.00 0.02 0.05 -0.04 -0.03 -0.01 0.02 0.03 22 6 0.10 0.01 0.07 0.01 -0.00 0.00 0.18 -0.06 0.08 23 6 -0.04 -0.16 0.05 -0.01 -0.04 0.01 0.07 -0.01 0.03 24 6 -0.06 -0.12 -0.08 -0.02 -0.03 0.01 -0.08 0.04 -0.04 25 6 0.08 -0.08 -0.20 -0.00 -0.00 0.00 -0.05 0.03 -0.03 26 6 0.12 0.01 -0.20 0.01 0.00 -0.00 0.06 -0.01 0.02 27 6 0.08 0.05 -0.21 0.01 0.01 -0.01 -0.05 -0.01 -0.01 28 6 -0.02 0.05 0.06 0.00 0.01 -0.00 -0.11 0.02 -0.04 29 6 -0.00 -0.10 -0.13 0.00 0.02 -0.00 -0.05 -0.01 -0.02 30 6 0.05 -0.11 -0.15 0.01 0.00 -0.00 0.06 -0.02 0.02 31 6 -0.07 -0.01 0.27 -0.02 -0.05 0.02 0.19 0.00 0.06 32 1 0.01 0.00 0.01 -0.01 0.01 0.00 -0.03 -0.00 0.02 33 1 -0.02 0.00 0.02 0.01 -0.00 0.01 0.07 -0.01 -0.02 34 1 -0.11 0.06 0.19 0.42 -0.14 -0.28 0.01 -0.12 -0.26 35 1 -0.01 -0.07 0.18 -0.09 -0.02 -0.56 0.11 0.09 -0.10 36 1 0.13 0.00 -0.03 0.14 -0.11 -0.03 -0.05 0.08 -0.04 37 1 0.04 -0.21 0.03 0.01 -0.06 -0.02 0.18 -0.04 0.09 38 1 0.09 0.00 -0.14 0.00 0.00 0.00 0.21 -0.06 0.07 39 1 0.07 -0.09 -0.34 0.01 0.02 -0.01 0.06 -0.06 0.02 40 1 0.06 -0.08 -0.30 0.01 0.02 -0.01 0.06 -0.05 0.04 41 1 0.05 -0.06 -0.11 0.01 -0.00 -0.00 0.20 -0.05 0.10 42 1 -0.00 0.02 -0.03 -0.11 0.03 -0.02 0.14 -0.20 0.16 43 1 0.02 0.03 -0.00 0.00 0.06 0.01 -0.44 -0.33 -0.02 37 38 39 A A A Frequencies -- 578.4930 586.5111 619.9675 Red. masses -- 7.0021 3.5050 6.3225 Frc consts -- 1.3806 0.7104 1.4318 IR Inten -- 2.8269 34.6738 73.3741 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.03 0.01 0.02 -0.00 0.00 -0.00 -0.02 -0.05 2 9 -0.03 -0.01 -0.01 -0.02 0.01 -0.01 -0.11 -0.12 -0.03 3 9 0.02 -0.02 0.00 0.02 -0.03 0.01 -0.10 0.05 -0.04 4 8 -0.02 -0.01 -0.00 -0.05 -0.01 -0.01 -0.04 -0.01 -0.03 5 1 -0.01 -0.00 -0.00 -0.08 0.01 -0.02 -0.25 0.20 -0.14 6 7 0.00 0.00 -0.00 0.01 0.00 -0.01 0.01 -0.01 -0.04 7 7 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 0.01 -0.04 8 7 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.01 0.01 9 7 -0.03 -0.05 0.03 0.08 -0.02 0.03 0.00 0.08 0.02 10 7 -0.06 -0.12 0.06 -0.08 0.03 -0.04 -0.00 0.01 0.02 11 6 0.00 0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.01 -0.04 12 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.01 -0.04 13 6 0.03 0.01 0.01 0.08 0.02 0.02 0.13 0.00 0.10 14 6 0.03 -0.03 0.03 0.08 -0.06 0.06 0.10 -0.08 0.19 15 6 0.02 0.01 -0.02 0.04 0.01 -0.01 -0.07 -0.05 0.05 16 6 0.01 0.01 0.01 0.02 0.03 0.03 -0.10 -0.05 -0.04 17 6 -0.02 -0.01 -0.01 -0.00 -0.00 -0.02 -0.06 -0.01 -0.09 18 6 -0.01 -0.01 0.01 -0.04 -0.01 0.00 0.23 0.00 0.14 19 6 -0.01 0.05 0.01 -0.03 -0.00 0.01 0.19 0.26 -0.16 20 6 -0.01 0.02 -0.04 -0.01 0.02 -0.00 -0.02 0.04 0.10 21 6 0.02 -0.01 0.02 -0.05 -0.00 -0.02 -0.11 -0.08 0.08 22 6 -0.02 0.00 0.01 -0.10 0.03 -0.04 0.05 -0.06 0.11 23 6 -0.03 -0.06 0.01 0.02 -0.00 0.00 0.05 0.07 -0.02 24 6 -0.01 -0.05 0.01 0.00 0.00 -0.00 -0.02 0.08 -0.03 25 6 0.07 0.12 -0.04 -0.15 0.05 -0.06 0.02 -0.02 0.00 26 6 0.05 0.11 -0.04 0.04 -0.02 0.02 0.01 -0.04 -0.02 27 6 -0.10 -0.19 0.07 -0.01 0.01 -0.01 0.01 0.01 -0.04 28 6 -0.06 -0.15 0.05 -0.20 0.07 -0.09 0.03 0.00 0.01 29 6 -0.09 -0.22 0.03 -0.02 0.01 -0.01 -0.00 0.01 -0.01 30 6 0.05 0.10 -0.05 0.06 -0.02 0.03 -0.01 -0.03 0.01 31 6 0.21 0.49 -0.13 0.22 -0.09 0.10 -0.01 0.02 0.01 32 1 0.00 0.00 -0.01 0.02 -0.00 -0.02 0.02 -0.01 -0.04 33 1 -0.01 0.00 -0.00 -0.03 0.01 -0.00 -0.05 0.01 -0.06 34 1 0.02 0.02 0.06 -0.01 0.05 0.13 -0.24 0.00 0.20 35 1 -0.03 -0.03 -0.01 -0.05 -0.04 0.02 0.26 0.03 0.16 36 1 0.03 -0.03 0.02 -0.06 -0.02 0.02 -0.22 0.01 0.08 37 1 -0.03 -0.09 -0.05 -0.09 0.04 -0.04 0.15 0.06 0.08 38 1 0.12 0.13 -0.23 0.39 -0.14 0.18 -0.05 -0.02 -0.03 39 1 -0.11 -0.35 -0.07 0.31 -0.10 0.14 -0.05 0.03 -0.07 40 1 -0.18 -0.23 0.19 0.29 -0.09 0.12 -0.04 0.03 -0.07 41 1 0.03 0.26 0.07 0.38 -0.14 0.17 -0.05 -0.02 -0.02 42 1 -0.04 0.05 -0.03 -0.07 0.09 -0.06 -0.01 0.08 0.00 43 1 0.10 0.08 0.01 0.23 0.16 0.02 0.30 0.13 0.05 40 41 42 A A A Frequencies -- 625.2983 649.5342 658.1293 Red. masses -- 4.2621 1.4628 4.5282 Frc consts -- 0.9819 0.3636 1.1556 IR Inten -- 117.6768 123.2455 50.6793 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.11 0.05 -0.01 0.02 0.01 0.02 0.03 0.03 2 9 0.03 -0.01 0.00 0.01 0.00 0.00 -0.07 -0.05 -0.01 3 9 -0.04 0.01 -0.02 -0.01 0.00 -0.01 -0.11 0.02 0.01 4 8 0.02 0.01 0.06 -0.07 0.02 -0.01 0.00 0.06 0.02 5 1 -0.72 0.06 -0.13 0.82 -0.32 0.31 0.22 -0.11 0.13 6 7 0.03 -0.01 0.05 0.01 0.00 0.01 -0.07 0.04 0.04 7 7 -0.08 0.03 0.04 0.01 -0.01 -0.00 0.10 -0.06 0.04 8 7 0.06 -0.03 -0.00 -0.04 0.01 -0.01 -0.15 0.06 -0.04 9 7 -0.01 -0.10 -0.05 -0.00 -0.02 -0.02 -0.01 -0.04 -0.04 10 7 0.01 -0.01 -0.03 0.00 -0.00 -0.01 0.00 0.00 -0.02 11 6 0.03 -0.01 0.05 -0.01 0.01 -0.01 -0.02 0.01 0.04 12 6 -0.07 0.04 0.03 0.01 -0.01 0.02 0.12 -0.04 0.05 13 6 0.10 0.01 -0.09 0.05 -0.00 -0.02 -0.03 -0.00 -0.12 14 6 0.04 0.03 -0.18 0.05 -0.02 0.01 0.00 0.04 -0.05 15 6 -0.04 -0.03 -0.01 -0.01 -0.01 -0.02 0.01 -0.02 0.06 16 6 -0.04 -0.02 0.01 -0.01 0.00 0.02 -0.03 -0.00 -0.03 17 6 0.00 0.01 0.01 0.01 0.01 -0.01 -0.02 0.00 -0.06 18 6 0.05 0.00 0.02 0.00 -0.00 0.01 0.13 0.02 0.04 19 6 0.04 -0.06 -0.10 0.00 -0.03 -0.02 0.11 0.06 -0.05 20 6 0.03 0.07 0.22 0.00 0.01 0.06 -0.02 -0.07 0.01 21 6 -0.06 -0.06 -0.17 -0.06 0.03 -0.06 0.18 -0.07 0.05 22 6 0.02 -0.06 -0.08 0.06 -0.03 0.00 -0.17 0.04 -0.12 23 6 -0.04 -0.07 0.02 0.00 -0.01 0.01 -0.04 -0.01 -0.00 24 6 -0.02 -0.05 -0.00 -0.03 0.00 -0.02 0.12 -0.06 0.05 25 6 0.00 0.02 0.01 0.01 0.00 0.00 -0.01 0.01 -0.01 26 6 -0.01 0.03 0.04 0.01 0.01 0.02 -0.04 0.04 0.02 27 6 -0.02 -0.00 0.05 -0.01 0.00 0.01 0.01 -0.01 0.05 28 6 -0.00 -0.01 0.00 0.01 -0.01 0.00 -0.04 0.01 -0.01 29 6 -0.00 0.00 0.01 -0.01 -0.00 -0.00 0.02 -0.02 -0.00 30 6 0.01 0.02 0.00 0.01 0.00 -0.00 -0.01 0.02 -0.03 31 6 -0.00 -0.03 -0.02 -0.00 -0.01 -0.00 0.00 -0.03 0.00 32 1 0.07 -0.02 0.05 -0.02 0.03 -0.02 -0.01 0.02 0.03 33 1 -0.20 0.10 0.06 0.04 -0.03 0.04 0.39 -0.18 0.11 34 1 -0.12 0.01 0.12 -0.05 0.02 0.10 -0.03 -0.02 -0.11 35 1 0.09 0.05 0.06 0.01 0.00 0.03 0.19 0.07 0.13 36 1 -0.12 -0.03 -0.15 -0.13 0.09 -0.07 0.24 -0.14 0.12 37 1 -0.01 -0.14 -0.06 0.08 -0.05 0.03 -0.31 0.07 -0.15 38 1 -0.00 0.03 0.03 -0.02 0.02 0.00 0.06 0.01 0.06 39 1 -0.02 0.01 0.05 -0.04 0.01 0.00 0.13 -0.05 0.11 40 1 -0.02 0.00 0.04 -0.03 0.01 -0.01 0.12 -0.06 0.06 41 1 0.01 0.03 0.01 -0.01 0.01 -0.01 0.06 -0.00 0.01 42 1 0.11 0.01 -0.11 -0.02 0.03 -0.06 0.09 -0.06 -0.06 43 1 0.05 -0.00 -0.03 0.14 0.06 -0.05 -0.09 -0.11 -0.20 43 44 45 A A A Frequencies -- 666.5656 668.1680 696.0603 Red. masses -- 6.7057 3.0171 6.4498 Frc consts -- 1.7554 0.7936 1.8412 IR Inten -- 0.2374 12.2019 48.3062 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.04 0.01 0.00 -0.01 0.01 0.05 0.18 0.04 2 9 0.01 0.01 -0.00 -0.03 -0.02 0.00 0.01 0.01 0.00 3 9 0.02 -0.01 -0.00 -0.04 0.01 0.01 0.04 0.02 0.00 4 8 0.00 0.01 0.01 -0.01 0.02 0.01 0.02 0.09 0.03 5 1 -0.13 0.02 -0.02 0.52 -0.19 0.20 0.15 0.07 0.07 6 7 -0.06 0.03 0.01 0.12 -0.06 0.00 0.08 -0.04 -0.05 7 7 0.06 -0.04 0.02 -0.11 0.06 -0.02 0.06 -0.03 -0.04 8 7 -0.10 0.05 -0.02 0.17 -0.08 0.02 -0.01 0.01 0.03 9 7 -0.01 -0.05 0.00 -0.02 -0.00 -0.00 0.10 -0.16 -0.12 10 7 -0.02 -0.05 0.00 -0.01 -0.01 0.00 0.01 -0.01 -0.03 11 6 0.00 -0.00 0.02 -0.02 0.01 -0.01 -0.07 0.04 -0.06 12 6 0.08 -0.04 0.02 -0.15 0.07 -0.02 -0.04 -0.00 -0.04 13 6 0.01 0.01 -0.04 -0.01 -0.01 0.01 -0.06 0.01 0.14 14 6 0.02 0.01 -0.01 -0.04 0.03 -0.05 -0.04 0.04 0.11 15 6 0.01 -0.01 -0.03 -0.00 0.00 0.04 -0.03 0.02 0.03 16 6 0.00 0.01 0.01 -0.01 -0.00 -0.01 0.01 0.00 0.00 17 6 0.00 0.00 0.01 -0.01 -0.00 -0.02 0.01 0.00 -0.01 18 6 -0.02 -0.01 -0.00 0.05 0.01 0.01 -0.03 -0.01 0.00 19 6 -0.02 -0.02 -0.00 0.05 0.02 -0.01 -0.03 0.04 0.05 20 6 0.00 0.02 0.02 -0.01 -0.05 -0.02 -0.02 -0.05 -0.15 21 6 -0.03 -0.04 -0.02 0.10 -0.00 0.04 -0.05 -0.24 0.11 22 6 0.00 -0.05 -0.00 -0.06 0.04 -0.04 -0.09 -0.26 -0.13 23 6 -0.01 -0.04 -0.00 -0.02 -0.01 -0.00 0.04 0.02 -0.00 24 6 -0.02 -0.01 -0.01 0.07 -0.04 0.03 -0.07 0.08 -0.11 25 6 -0.03 -0.07 0.02 -0.01 -0.01 0.00 -0.01 -0.00 -0.01 26 6 -0.00 -0.26 -0.19 -0.02 -0.05 -0.05 0.02 0.00 0.07 27 6 0.12 0.02 -0.26 0.04 -0.00 -0.05 -0.04 0.02 0.05 28 6 0.03 0.06 -0.02 -0.02 0.02 -0.01 0.04 -0.01 0.02 29 6 -0.02 0.22 0.21 0.01 0.04 0.05 -0.03 0.01 0.00 30 6 -0.14 -0.05 0.29 -0.05 -0.00 0.06 0.02 -0.03 0.03 31 6 0.10 0.21 -0.07 0.03 0.04 -0.01 -0.01 -0.03 -0.02 32 1 0.03 -0.01 0.01 -0.08 0.04 -0.02 -0.24 0.11 -0.07 33 1 0.28 -0.14 0.06 -0.51 0.25 -0.06 -0.13 0.05 -0.10 34 1 -0.03 0.02 0.08 0.03 -0.03 -0.12 0.01 -0.00 -0.01 35 1 -0.03 -0.01 -0.01 0.08 0.03 0.05 -0.07 -0.06 -0.04 36 1 -0.07 -0.02 -0.00 0.16 -0.05 0.05 -0.16 -0.29 0.36 37 1 0.04 -0.10 -0.05 -0.17 0.04 -0.08 0.24 -0.10 0.01 38 1 -0.05 -0.26 -0.12 0.02 -0.06 -0.01 -0.06 0.02 0.07 39 1 0.10 0.07 -0.23 0.10 -0.02 -0.01 -0.14 0.09 0.03 40 1 -0.00 0.23 0.15 0.07 0.02 0.07 -0.12 0.04 -0.04 41 1 -0.15 -0.09 0.26 -0.01 -0.02 0.07 -0.03 -0.01 0.01 42 1 0.03 -0.00 -0.03 0.01 -0.02 0.00 0.04 -0.03 0.19 43 1 0.02 -0.02 -0.11 -0.08 -0.00 0.13 -0.14 -0.08 0.12 46 47 48 A A A Frequencies -- 698.3658 707.5486 719.8270 Red. masses -- 3.4188 4.9664 6.2124 Frc consts -- 0.9824 1.4649 1.8966 IR Inten -- 67.3040 28.2944 34.8123 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.03 -0.01 0.01 0.04 -0.01 -0.02 0.04 0.07 2 9 0.00 0.00 -0.00 0.04 0.02 0.00 -0.03 -0.01 0.01 3 9 0.00 -0.01 -0.00 0.07 -0.00 -0.02 -0.02 0.02 0.02 4 8 0.01 -0.01 -0.00 0.00 0.03 0.01 -0.02 -0.10 -0.05 5 1 -0.22 0.06 -0.08 0.02 0.05 0.01 -0.21 0.13 -0.17 6 7 0.20 -0.10 0.05 0.01 -0.00 -0.03 0.02 -0.01 -0.01 7 7 0.20 -0.11 0.04 0.02 -0.01 -0.02 0.04 -0.01 -0.00 8 7 -0.08 0.04 -0.02 -0.01 0.01 0.02 -0.03 0.02 0.01 9 7 -0.00 0.03 0.03 -0.21 0.07 -0.10 -0.06 -0.09 -0.16 10 7 -0.00 0.00 0.01 -0.01 0.01 0.00 0.01 -0.02 -0.05 11 6 -0.22 0.11 0.01 -0.01 0.00 -0.03 -0.02 0.01 -0.01 12 6 -0.07 0.05 0.01 -0.00 -0.01 -0.02 -0.01 -0.00 -0.01 13 6 -0.00 -0.00 -0.07 -0.01 0.01 0.08 0.03 -0.02 0.04 14 6 0.02 -0.01 -0.00 -0.01 0.02 0.05 0.06 -0.10 0.09 15 6 0.01 -0.01 -0.03 -0.01 -0.04 -0.11 -0.08 0.11 0.29 16 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 -0.03 -0.02 17 6 -0.00 0.00 0.00 0.01 0.01 0.01 0.00 -0.03 0.01 18 6 -0.01 -0.00 0.00 -0.07 -0.02 0.01 0.06 0.03 -0.04 19 6 -0.00 -0.01 -0.01 -0.05 -0.00 -0.02 0.04 0.04 0.08 20 6 0.00 0.02 0.04 0.00 0.06 0.04 -0.00 -0.09 -0.17 21 6 -0.01 0.02 -0.01 -0.05 -0.12 0.04 -0.08 0.30 -0.12 22 6 0.00 0.04 0.03 0.14 -0.14 0.09 0.19 -0.03 -0.09 23 6 0.00 0.00 0.00 -0.05 0.05 -0.04 -0.05 -0.05 -0.01 24 6 -0.01 -0.00 0.01 0.29 -0.07 0.12 0.09 -0.07 -0.02 25 6 -0.00 0.00 0.00 0.05 -0.02 0.03 0.03 -0.02 -0.01 26 6 0.00 -0.00 -0.01 -0.10 0.04 -0.04 -0.04 0.04 0.01 27 6 0.00 -0.00 -0.01 0.06 -0.03 0.04 0.02 0.02 0.04 28 6 0.00 -0.00 -0.00 -0.11 0.04 -0.05 -0.05 0.02 -0.01 29 6 0.00 -0.00 -0.01 0.07 -0.03 0.02 0.01 0.01 0.06 30 6 0.01 0.00 -0.01 -0.09 0.03 -0.05 -0.06 -0.00 0.04 31 6 -0.00 0.01 0.01 0.01 -0.01 0.01 0.02 -0.02 -0.03 32 1 -0.70 0.36 -0.04 -0.03 0.01 -0.03 -0.09 0.04 -0.01 33 1 -0.27 0.14 0.02 0.01 -0.01 -0.04 0.00 -0.00 -0.02 34 1 -0.03 0.02 0.06 -0.13 0.04 0.22 0.23 -0.12 -0.43 35 1 -0.01 0.00 -0.01 -0.12 -0.05 -0.07 0.10 0.03 0.06 36 1 -0.02 0.05 -0.06 -0.18 -0.01 0.00 0.08 0.18 -0.08 37 1 0.00 0.01 0.02 -0.41 0.18 -0.20 -0.07 -0.08 -0.06 38 1 0.01 -0.00 -0.02 0.04 -0.01 0.02 -0.03 0.02 0.07 39 1 -0.00 -0.01 -0.02 0.32 -0.11 0.15 0.11 -0.00 0.09 40 1 -0.00 -0.00 -0.01 0.32 -0.12 0.13 0.10 -0.02 0.10 41 1 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.04 0.02 0.07 42 1 0.02 -0.01 -0.06 0.01 -0.00 0.09 -0.13 0.04 0.00 43 1 0.03 -0.02 -0.15 -0.04 -0.02 0.07 0.21 0.12 0.00 49 50 51 A A A Frequencies -- 748.6018 756.2593 788.8742 Red. masses -- 5.5566 2.4027 6.4581 Frc consts -- 1.8347 0.8097 2.3680 IR Inten -- 36.5093 9.5965 24.7516 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.01 0.06 0.00 -0.00 0.01 0.02 0.02 -0.04 2 9 -0.04 -0.01 -0.02 -0.01 -0.00 -0.01 -0.09 -0.01 -0.04 3 9 -0.10 -0.04 0.01 -0.03 -0.01 0.01 -0.17 -0.03 0.06 4 8 0.02 -0.02 -0.03 0.00 0.00 -0.00 0.01 -0.01 0.01 5 1 -0.03 0.19 -0.12 -0.00 0.02 -0.01 -0.04 -0.05 0.01 6 7 0.01 -0.01 -0.09 0.00 -0.00 -0.01 0.00 -0.00 0.00 7 7 0.04 0.00 -0.06 0.00 0.00 -0.01 0.00 -0.00 0.00 8 7 -0.02 0.03 0.07 0.00 0.00 0.01 0.00 -0.00 -0.00 9 7 0.01 -0.06 -0.07 0.05 -0.02 0.02 -0.06 -0.07 -0.03 10 7 0.02 -0.02 -0.04 -0.01 0.00 -0.01 -0.03 0.05 0.12 11 6 -0.01 0.00 -0.08 -0.00 -0.00 -0.01 -0.00 0.00 0.00 12 6 -0.01 -0.04 -0.05 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 13 6 -0.13 -0.01 0.24 -0.02 -0.00 0.02 -0.03 -0.00 -0.00 14 6 -0.04 -0.01 0.10 -0.01 0.00 0.00 -0.02 0.02 -0.05 15 6 0.14 -0.06 -0.23 0.04 -0.01 -0.04 0.15 0.07 -0.04 16 6 0.06 0.09 0.01 0.02 0.03 0.01 0.19 0.21 0.04 17 6 -0.02 0.01 -0.01 -0.01 0.00 -0.00 -0.03 -0.03 0.04 18 6 0.03 -0.02 0.03 0.01 -0.01 0.00 0.10 -0.04 -0.04 19 6 0.03 -0.07 -0.08 0.01 -0.02 -0.01 0.07 -0.07 0.04 20 6 0.02 0.04 0.20 0.00 -0.00 0.03 0.02 -0.08 -0.06 21 6 0.13 0.17 0.03 0.02 0.02 0.01 -0.13 0.02 -0.05 22 6 0.06 0.07 -0.11 -0.02 0.02 -0.02 0.06 -0.12 0.02 23 6 0.02 -0.07 0.01 -0.07 0.02 -0.03 -0.02 0.09 0.04 24 6 0.01 -0.05 -0.06 -0.07 0.02 -0.04 0.01 0.05 0.12 25 6 -0.04 0.00 -0.06 0.15 -0.06 0.06 -0.06 0.06 0.11 26 6 0.03 0.03 0.03 -0.05 0.02 -0.02 -0.05 -0.19 -0.02 27 6 -0.03 0.05 0.01 0.08 -0.03 0.04 -0.06 -0.14 -0.02 28 6 0.05 -0.01 0.04 -0.16 0.06 -0.07 0.05 -0.04 -0.06 29 6 -0.05 0.01 0.03 0.08 -0.03 0.04 0.06 0.10 -0.10 30 6 0.00 -0.03 0.06 -0.08 0.03 -0.03 0.10 0.11 -0.11 31 6 -0.00 -0.01 -0.04 0.05 -0.02 0.02 -0.04 0.04 0.09 32 1 -0.05 -0.00 -0.06 -0.00 -0.00 -0.00 -0.01 0.00 0.00 33 1 0.04 -0.04 -0.14 0.00 -0.00 -0.02 0.01 0.00 -0.00 34 1 -0.01 0.13 0.28 0.03 0.03 0.05 0.46 0.18 0.12 35 1 0.07 0.05 -0.00 0.03 0.01 0.01 0.21 0.03 0.12 36 1 0.09 0.25 -0.06 0.02 0.01 0.01 -0.12 -0.02 0.03 37 1 -0.24 0.00 -0.13 0.65 -0.24 0.29 0.09 0.02 0.03 38 1 0.08 0.00 0.11 -0.32 0.12 -0.13 0.11 -0.21 -0.16 39 1 -0.07 0.06 -0.01 0.14 -0.05 0.06 -0.04 -0.06 0.06 40 1 -0.10 0.03 -0.00 0.19 -0.07 0.09 0.04 0.09 0.00 41 1 0.05 -0.00 0.12 -0.26 0.10 -0.11 0.17 -0.10 -0.23 42 1 -0.20 0.00 0.30 -0.02 -0.00 0.04 -0.02 -0.01 0.02 43 1 -0.15 -0.00 0.27 -0.04 -0.01 0.03 -0.06 -0.01 0.01 52 53 54 A A A Frequencies -- 800.4384 810.0722 816.4510 Red. masses -- 5.7487 1.7772 4.0998 Frc consts -- 2.1701 0.6871 1.6102 IR Inten -- 46.2071 35.0503 23.1466 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.03 -0.01 2 9 -0.06 -0.00 -0.03 0.01 0.00 0.01 0.01 0.00 0.01 3 9 -0.11 -0.02 0.04 0.02 0.00 -0.01 -0.03 -0.00 0.01 4 8 0.01 0.02 0.02 -0.00 0.00 -0.00 -0.01 0.04 0.06 5 1 -0.02 -0.06 0.04 0.00 0.01 -0.00 -0.06 -0.26 0.14 6 7 -0.00 0.00 0.03 0.00 -0.00 -0.01 0.02 -0.00 -0.08 7 7 -0.02 0.00 0.02 0.00 -0.00 -0.00 0.03 -0.05 -0.06 8 7 0.03 -0.02 -0.03 -0.01 0.00 0.01 -0.11 0.06 0.08 9 7 -0.02 0.13 0.05 -0.01 -0.00 -0.01 0.00 0.07 0.06 10 7 0.04 -0.05 -0.11 0.00 0.00 0.01 -0.00 -0.00 -0.00 11 6 0.00 -0.00 0.03 -0.00 0.00 -0.01 -0.01 0.02 -0.08 12 6 0.01 0.02 0.01 -0.00 -0.00 -0.00 -0.04 -0.07 -0.02 13 6 -0.01 0.00 -0.09 0.00 0.00 0.02 0.15 0.08 0.27 14 6 -0.02 0.02 -0.04 0.00 -0.00 0.00 -0.03 0.05 -0.19 15 6 0.10 0.05 -0.02 -0.02 -0.01 0.00 -0.03 0.05 0.05 16 6 0.15 0.17 0.02 -0.03 -0.04 -0.00 -0.03 -0.02 0.03 17 6 -0.02 -0.02 0.04 0.00 0.00 -0.01 0.00 -0.02 0.02 18 6 0.07 -0.04 -0.03 -0.01 0.01 0.01 0.04 0.02 -0.07 19 6 0.04 -0.04 0.04 -0.01 0.01 -0.01 0.01 -0.02 0.04 20 6 0.01 -0.07 -0.07 -0.00 0.01 0.02 0.01 0.00 -0.04 21 6 -0.16 -0.10 0.00 0.04 0.01 0.00 -0.01 -0.11 -0.15 22 6 0.02 -0.04 0.13 -0.00 0.02 -0.02 0.01 0.07 0.04 23 6 -0.05 -0.01 -0.08 -0.14 0.05 -0.06 -0.01 -0.04 0.00 24 6 0.09 -0.04 -0.05 0.10 -0.04 0.05 -0.02 -0.03 0.01 25 6 -0.01 -0.04 -0.14 -0.08 0.03 -0.02 0.00 -0.00 -0.00 26 6 0.07 0.20 0.01 0.01 -0.02 0.01 0.01 0.01 -0.01 27 6 0.03 0.16 -0.01 -0.05 0.00 -0.02 0.01 0.00 -0.01 28 6 0.02 0.02 0.10 0.08 -0.03 0.03 -0.00 -0.00 -0.00 29 6 -0.10 -0.12 0.06 -0.04 0.03 -0.02 0.00 -0.00 0.00 30 6 -0.09 -0.14 0.11 0.01 0.01 -0.01 0.00 0.00 0.00 31 6 0.01 -0.03 -0.09 -0.03 0.01 -0.00 0.00 0.00 -0.00 32 1 0.01 -0.00 0.02 -0.00 0.00 -0.01 -0.04 0.03 -0.10 33 1 -0.02 0.03 0.04 0.00 -0.01 -0.01 0.13 -0.14 -0.07 34 1 0.33 0.15 0.15 -0.07 -0.03 -0.03 0.12 -0.08 -0.22 35 1 0.12 0.00 0.05 -0.03 0.00 -0.01 0.13 0.01 0.27 36 1 -0.18 -0.11 0.04 0.06 -0.00 -0.00 0.30 -0.31 -0.21 37 1 0.27 -0.07 0.15 0.76 -0.28 0.34 -0.05 -0.02 -0.00 38 1 0.11 0.14 0.25 0.22 -0.09 0.08 -0.00 0.01 -0.02 39 1 0.08 0.05 -0.09 0.03 -0.02 0.02 0.00 -0.01 -0.02 40 1 -0.00 -0.13 -0.03 0.07 -0.01 0.04 -0.01 -0.00 0.00 41 1 0.03 0.01 0.32 0.26 -0.09 0.09 -0.01 0.02 0.00 42 1 0.06 -0.02 -0.09 -0.01 0.00 0.02 0.15 0.08 0.30 43 1 -0.05 -0.03 -0.09 0.00 0.00 0.02 0.08 0.02 0.27 55 56 57 A A A Frequencies -- 867.0952 868.0697 881.2456 Red. masses -- 2.4078 1.3605 1.7020 Frc consts -- 1.0666 0.6040 0.7788 IR Inten -- 267.8125 11.6059 32.8309 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.01 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.01 2 9 -0.02 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.02 3 9 -0.00 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 8 -0.02 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 -0.03 -0.02 -0.00 0.00 0.00 0.04 -0.02 0.02 6 7 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 7 7 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 7 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 9 7 -0.01 -0.04 -0.01 0.01 -0.00 0.00 0.01 0.01 -0.00 10 7 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 11 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 12 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 6 0.02 0.01 -0.02 -0.00 -0.00 0.00 -0.02 -0.01 0.00 14 6 -0.02 0.04 -0.02 0.00 -0.00 0.00 0.00 -0.00 -0.01 15 6 0.09 -0.07 -0.05 -0.00 0.00 0.00 -0.00 0.01 0.06 16 6 -0.03 -0.09 0.07 0.00 0.00 -0.00 0.06 -0.06 -0.16 17 6 0.02 -0.04 0.03 -0.00 0.00 -0.00 -0.03 -0.01 0.11 18 6 -0.00 0.11 -0.16 0.00 -0.00 0.01 0.00 0.04 -0.08 19 6 -0.03 0.05 0.01 0.00 -0.00 -0.00 -0.01 0.00 0.03 20 6 -0.00 0.09 0.03 0.00 -0.00 -0.00 -0.00 0.01 -0.02 21 6 -0.01 0.05 0.08 0.00 -0.00 -0.00 0.01 -0.00 -0.00 22 6 -0.01 -0.06 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 23 6 -0.01 0.04 0.07 0.01 -0.01 0.00 0.00 -0.01 -0.02 24 6 -0.00 0.03 0.02 -0.04 0.01 -0.02 0.00 -0.01 -0.01 25 6 0.00 0.00 0.00 0.06 -0.02 0.03 0.00 -0.00 -0.00 26 6 0.00 0.03 -0.01 -0.10 0.03 -0.04 -0.00 -0.01 0.00 27 6 0.01 0.03 -0.02 -0.08 0.03 -0.03 -0.01 -0.01 0.01 28 6 0.00 0.00 0.01 0.03 -0.01 0.01 0.00 -0.00 -0.00 29 6 -0.01 -0.04 -0.00 0.04 -0.01 0.02 0.00 0.01 0.00 30 6 -0.01 -0.03 0.01 0.03 -0.01 0.01 0.00 0.01 -0.00 31 6 -0.00 -0.00 -0.01 -0.01 0.01 -0.01 -0.00 0.00 0.00 32 1 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 33 1 0.02 -0.01 0.02 -0.00 0.00 -0.00 -0.02 0.01 -0.00 34 1 0.10 -0.15 -0.26 -0.00 0.01 0.01 -0.34 0.13 0.82 35 1 0.18 -0.03 0.81 -0.01 0.00 -0.03 0.09 -0.01 0.33 36 1 -0.07 0.05 0.18 0.00 -0.00 -0.01 0.07 -0.04 0.00 37 1 -0.02 0.08 0.12 0.02 -0.01 0.01 0.01 -0.02 -0.03 38 1 0.04 0.01 0.04 0.56 -0.20 0.25 0.00 -0.01 -0.00 39 1 0.05 -0.01 -0.02 0.55 -0.19 0.24 -0.00 -0.00 0.02 40 1 -0.01 -0.03 -0.04 -0.24 0.09 -0.11 0.00 0.01 0.01 41 1 -0.03 -0.02 0.01 -0.24 0.09 -0.11 0.01 0.01 -0.00 42 1 0.03 0.01 -0.05 -0.00 -0.00 0.00 -0.03 -0.00 0.01 43 1 0.03 0.02 -0.02 -0.00 -0.00 0.00 -0.01 0.00 0.01 58 59 60 A A A Frequencies -- 888.6376 891.5386 892.4676 Red. masses -- 3.6615 1.5120 1.6341 Frc consts -- 1.7036 0.7081 0.7669 IR Inten -- 22.2609 16.2350 26.9800 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 0.01 -0.11 -0.01 -0.00 0.02 -0.00 -0.00 0.00 2 9 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 3 9 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 8 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 1 -0.01 -0.05 0.01 0.01 0.01 -0.00 0.00 0.00 0.00 6 7 0.02 -0.01 -0.01 0.04 -0.02 0.01 -0.00 0.00 0.00 7 7 0.00 -0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 8 7 -0.00 0.00 0.01 0.04 -0.02 -0.00 -0.00 0.00 -0.00 9 7 -0.02 -0.09 -0.01 0.00 0.01 0.00 0.02 -0.00 0.01 10 7 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.01 -0.00 0.00 11 6 -0.01 0.01 -0.01 -0.02 0.01 0.00 0.00 -0.00 -0.00 12 6 -0.06 0.02 -0.01 -0.16 0.09 -0.02 0.00 -0.00 0.00 13 6 0.02 0.01 0.03 -0.00 -0.01 -0.01 0.00 -0.00 0.00 14 6 -0.00 0.00 -0.04 -0.00 0.00 0.01 0.00 -0.00 0.00 15 6 -0.01 0.01 0.04 0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 6 0.01 0.01 -0.07 0.00 -0.00 0.00 -0.00 0.00 0.00 17 6 -0.01 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 18 6 -0.01 -0.03 0.08 -0.00 0.00 -0.00 0.00 -0.00 -0.00 19 6 0.01 -0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 0.00 -0.03 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 21 6 0.04 0.06 -0.03 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 22 6 -0.01 -0.02 -0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 23 6 -0.11 0.06 0.30 0.02 -0.00 -0.04 0.03 -0.01 0.01 24 6 -0.03 0.05 0.11 0.01 -0.01 -0.02 -0.07 0.03 -0.03 25 6 -0.00 0.01 0.02 0.00 -0.00 -0.00 0.11 -0.04 0.05 26 6 0.03 0.05 -0.02 -0.00 -0.01 0.00 -0.04 0.01 -0.02 27 6 0.05 0.06 -0.07 -0.01 -0.01 0.01 -0.02 0.01 -0.01 28 6 -0.00 0.01 0.02 0.00 -0.00 -0.00 0.07 -0.02 0.03 29 6 -0.03 -0.10 -0.02 0.00 0.01 0.00 -0.10 0.04 -0.04 30 6 -0.04 -0.08 0.02 0.00 0.01 -0.00 -0.09 0.03 -0.04 31 6 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.03 0.01 -0.01 32 1 0.04 -0.02 -0.01 0.14 -0.07 0.01 -0.00 0.00 -0.00 33 1 0.28 -0.14 0.01 0.87 -0.41 0.07 -0.00 0.00 -0.00 34 1 -0.16 0.09 0.28 0.01 -0.00 -0.01 0.00 0.00 -0.00 35 1 -0.10 0.04 -0.41 0.00 -0.00 0.02 0.00 -0.00 -0.00 36 1 0.07 0.04 -0.03 -0.03 0.01 0.02 -0.01 0.00 -0.00 37 1 -0.15 0.20 0.51 0.02 -0.03 -0.08 -0.10 0.03 -0.05 38 1 -0.01 0.06 0.05 0.00 -0.01 -0.01 0.12 -0.04 0.05 39 1 0.05 0.00 -0.13 -0.01 0.00 0.02 0.14 -0.05 0.06 40 1 0.02 -0.10 -0.11 -0.00 0.01 0.01 0.65 -0.23 0.29 41 1 -0.03 -0.08 0.03 0.00 0.01 -0.00 0.50 -0.18 0.22 42 1 -0.00 0.01 0.04 -0.01 0.00 -0.03 0.00 -0.00 0.00 43 1 0.00 0.00 0.05 0.00 0.01 0.01 0.00 -0.00 -0.00 61 62 63 A A A Frequencies -- 919.1639 929.7708 944.4572 Red. masses -- 3.6683 1.4152 5.4055 Frc consts -- 1.8260 0.7208 2.8409 IR Inten -- 57.6365 3.6882 30.5736 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.00 -0.04 0.00 0.00 -0.00 0.02 0.02 -0.04 2 9 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.07 -0.02 -0.02 3 9 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.03 0.01 -0.00 4 8 0.06 0.20 0.03 -0.00 0.00 0.00 -0.02 -0.05 -0.01 5 1 0.01 0.23 0.01 -0.01 0.00 -0.00 0.00 -0.09 0.01 6 7 -0.01 -0.01 0.01 0.03 -0.02 0.00 -0.00 0.00 0.00 7 7 0.02 0.04 0.00 0.03 -0.02 0.00 -0.01 -0.02 -0.00 8 7 0.02 -0.02 -0.01 0.00 -0.00 0.00 0.01 0.00 -0.00 9 7 0.03 0.07 -0.01 0.00 0.00 -0.00 0.11 0.22 -0.07 10 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 11 6 -0.00 -0.01 0.01 -0.16 0.08 -0.01 0.01 -0.00 -0.00 12 6 0.01 0.04 -0.02 0.03 -0.01 0.00 -0.01 -0.01 0.01 13 6 -0.16 -0.15 -0.02 -0.00 0.00 0.00 -0.01 0.06 -0.00 14 6 0.09 -0.12 0.13 0.00 -0.00 0.00 -0.01 0.05 -0.05 15 6 -0.06 0.05 -0.04 0.00 -0.00 0.00 0.12 -0.10 0.07 16 6 -0.02 -0.01 0.04 0.00 -0.00 0.00 0.08 -0.06 0.04 17 6 0.00 -0.01 0.01 0.00 -0.00 -0.00 0.06 -0.02 -0.04 18 6 0.03 -0.00 -0.08 -0.00 0.00 -0.00 -0.07 0.13 0.06 19 6 0.00 -0.01 0.02 -0.00 0.00 -0.00 -0.00 0.04 -0.03 20 6 -0.01 0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.02 -0.01 21 6 -0.00 -0.10 -0.14 -0.00 -0.00 -0.00 -0.06 0.00 0.05 22 6 0.02 0.05 -0.00 0.00 0.00 0.00 0.01 0.01 0.02 23 6 -0.08 -0.08 0.12 -0.00 -0.00 0.00 -0.16 -0.23 0.18 24 6 -0.00 -0.03 -0.01 0.00 -0.00 -0.00 0.05 -0.08 -0.18 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.03 -0.08 26 6 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.03 -0.06 0.02 27 6 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.06 -0.08 0.08 28 6 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.02 29 6 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.13 0.03 30 6 0.00 0.01 -0.00 0.00 0.00 -0.00 0.03 0.06 -0.01 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 32 1 -0.03 -0.03 0.04 0.86 -0.42 0.07 -0.03 0.03 -0.02 33 1 0.08 0.02 -0.06 -0.16 0.07 -0.01 0.01 -0.02 0.02 34 1 0.09 -0.06 -0.20 0.00 -0.00 -0.00 0.08 -0.06 0.11 35 1 0.14 -0.06 0.44 0.00 0.00 0.00 -0.13 0.18 -0.25 36 1 0.14 -0.17 -0.23 0.00 -0.00 -0.00 -0.26 0.09 0.16 37 1 -0.11 -0.01 0.22 -0.00 -0.00 0.01 -0.23 -0.06 0.42 38 1 -0.01 -0.01 0.02 -0.00 -0.00 0.00 -0.05 -0.07 0.07 39 1 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.08 -0.01 0.15 40 1 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.01 0.12 0.12 41 1 0.00 0.01 -0.00 0.00 0.00 -0.00 0.03 0.08 -0.01 42 1 -0.51 -0.03 -0.05 0.01 -0.00 0.01 0.17 -0.01 0.07 43 1 0.08 0.11 0.04 -0.01 -0.00 -0.00 -0.15 -0.09 -0.03 64 65 66 A A A Frequencies -- 950.4386 990.4974 1000.2884 Red. masses -- 5.1679 6.0797 1.3514 Frc consts -- 2.7505 3.5143 0.7967 IR Inten -- 13.3239 18.3782 0.0095 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.12 -0.03 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.04 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 8 0.03 0.12 0.02 -0.02 -0.02 0.01 -0.00 -0.00 0.00 5 1 -0.03 -0.06 0.06 -0.02 0.04 -0.01 -0.00 0.00 -0.00 6 7 -0.00 -0.01 -0.00 -0.13 -0.19 0.37 0.00 0.00 -0.00 7 7 0.01 0.02 -0.01 0.03 0.02 -0.21 -0.00 -0.00 0.00 8 7 -0.01 0.00 0.02 0.08 0.13 -0.03 0.00 -0.00 -0.00 9 7 -0.05 -0.07 0.04 -0.00 -0.00 0.00 -0.00 0.00 -0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 11 6 -0.00 -0.01 -0.01 -0.08 -0.20 -0.23 0.00 0.00 0.00 12 6 0.00 0.01 -0.01 0.08 0.19 0.10 0.00 0.00 -0.00 13 6 -0.12 -0.09 0.03 0.01 0.07 0.03 0.00 0.00 -0.00 14 6 0.07 -0.02 -0.10 0.01 -0.01 0.01 -0.00 -0.00 0.00 15 6 0.17 -0.12 0.11 -0.00 -0.00 0.00 -0.00 -0.00 0.00 16 6 0.11 -0.17 0.07 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.12 -0.04 -0.07 0.00 0.00 0.00 0.00 -0.00 0.00 18 6 -0.11 0.26 0.10 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 6 0.00 0.04 -0.05 -0.00 0.00 -0.00 0.00 0.00 0.00 20 6 -0.02 -0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 21 6 -0.07 0.01 -0.10 0.00 -0.01 -0.01 -0.00 -0.00 0.00 22 6 0.01 -0.01 0.01 0.00 0.01 -0.00 0.00 -0.00 0.00 23 6 0.08 0.10 -0.10 0.00 0.00 -0.00 -0.00 -0.00 0.00 24 6 -0.03 0.03 0.08 -0.00 0.00 0.01 0.01 -0.00 0.01 25 6 -0.01 0.01 0.04 -0.00 0.00 0.00 -0.02 0.01 -0.01 26 6 0.01 0.03 -0.01 0.00 0.00 -0.00 0.10 -0.04 0.05 27 6 0.03 0.03 -0.04 0.00 0.00 -0.00 -0.11 0.04 -0.05 28 6 -0.00 0.00 0.01 -0.00 0.00 0.00 0.02 -0.01 0.01 29 6 -0.01 -0.05 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 30 6 -0.01 -0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 32 1 -0.02 -0.02 0.01 0.04 0.01 -0.49 0.00 0.00 -0.00 33 1 0.02 0.01 -0.05 0.16 0.29 -0.41 -0.00 -0.00 0.00 34 1 0.10 -0.16 0.19 0.01 -0.00 -0.00 0.00 0.00 0.00 35 1 -0.15 0.38 -0.34 0.00 -0.01 0.02 -0.00 0.00 0.00 36 1 0.04 -0.08 -0.10 0.00 -0.00 -0.02 0.00 0.00 -0.00 37 1 0.09 0.01 -0.23 0.00 -0.00 -0.01 -0.03 0.01 -0.01 38 1 0.03 0.03 -0.04 0.00 0.00 -0.00 -0.57 0.20 -0.25 39 1 0.03 0.00 -0.07 0.00 0.00 -0.00 0.64 -0.23 0.28 40 1 0.01 -0.06 -0.05 -0.00 -0.00 -0.00 0.04 -0.02 0.02 41 1 -0.01 -0.03 0.00 -0.00 -0.00 -0.00 -0.03 0.01 -0.02 42 1 -0.39 -0.01 0.07 0.10 0.00 0.20 0.00 -0.00 -0.00 43 1 -0.03 0.06 0.12 -0.07 -0.05 -0.05 -0.00 -0.00 -0.00 67 68 69 A A A Frequencies -- 1006.4831 1021.9583 1026.2014 Red. masses -- 2.2150 1.3477 2.1350 Frc consts -- 1.3220 0.8293 1.3247 IR Inten -- 100.8160 0.2663 46.8183 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 2 9 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 3 9 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.05 -0.02 0.03 4 8 -0.03 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.00 5 1 0.03 0.06 -0.01 -0.00 -0.00 0.00 0.03 0.08 -0.02 6 7 0.01 0.02 -0.02 0.00 0.00 -0.00 -0.00 -0.01 0.02 7 7 -0.05 -0.08 0.01 -0.00 -0.00 -0.00 0.01 0.03 0.00 8 7 0.06 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.02 9 7 -0.01 -0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 10 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 0.02 0.02 0.01 0.00 0.00 -0.00 -0.01 -0.01 0.00 12 6 -0.01 -0.02 0.00 -0.00 -0.00 0.00 0.01 0.02 -0.00 13 6 -0.05 0.20 -0.03 -0.00 0.00 0.00 0.07 -0.04 -0.02 14 6 0.04 -0.06 0.14 0.00 -0.00 -0.00 -0.09 0.03 0.05 15 6 -0.03 0.03 -0.04 -0.00 -0.00 0.00 -0.02 0.12 -0.11 16 6 0.03 -0.04 0.02 0.00 0.00 0.00 -0.03 -0.11 0.00 17 6 0.03 -0.01 -0.01 -0.00 0.00 0.00 0.02 -0.02 -0.03 18 6 -0.01 0.06 -0.00 -0.00 -0.00 -0.00 -0.00 0.08 0.05 19 6 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.02 -0.09 0.01 20 6 0.00 -0.01 0.01 -0.00 -0.00 0.00 0.05 0.04 -0.02 21 6 -0.01 -0.03 -0.08 0.00 -0.00 -0.00 -0.05 0.04 0.04 22 6 0.02 0.03 -0.02 -0.00 0.00 -0.00 0.01 -0.03 0.02 23 6 0.00 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.01 0.00 0.03 -0.01 0.00 -0.01 0.01 0.01 -0.03 25 6 -0.01 0.01 0.02 0.02 -0.01 0.01 0.01 -0.01 -0.02 26 6 0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 27 6 0.01 0.01 -0.01 -0.01 0.00 -0.00 -0.01 -0.02 0.02 28 6 -0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.00 -0.00 29 6 -0.01 -0.02 -0.00 0.10 -0.03 0.04 0.01 0.02 0.00 30 6 -0.00 -0.00 -0.00 -0.11 0.04 -0.05 -0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 32 1 0.03 0.08 -0.05 0.00 0.00 -0.00 -0.00 -0.03 0.02 33 1 0.01 -0.04 0.08 0.00 -0.00 0.00 -0.01 0.02 -0.00 34 1 0.13 -0.06 0.06 0.00 0.00 -0.00 0.10 -0.11 0.18 35 1 0.03 0.09 0.08 -0.00 -0.00 0.00 0.07 0.28 -0.21 36 1 0.25 -0.18 -0.17 -0.01 0.01 -0.00 0.57 -0.48 0.16 37 1 0.00 -0.01 -0.02 -0.01 0.00 -0.01 -0.02 0.04 0.05 38 1 0.00 0.00 -0.00 -0.04 0.02 -0.02 -0.00 0.00 0.00 39 1 0.01 0.01 -0.02 0.03 -0.01 0.01 -0.01 -0.02 0.02 40 1 -0.00 -0.02 -0.01 -0.55 0.20 -0.25 0.00 0.03 -0.00 41 1 -0.00 -0.01 -0.00 0.65 -0.24 0.28 0.01 -0.01 0.00 42 1 0.55 -0.08 0.26 0.00 -0.00 0.00 0.01 0.04 -0.24 43 1 -0.41 -0.29 -0.28 -0.00 -0.00 -0.00 0.22 0.11 0.01 70 71 72 A A A Frequencies -- 1046.3760 1048.7303 1060.7543 Red. masses -- 2.2479 2.3201 4.6625 Frc consts -- 1.4501 1.5034 3.0910 IR Inten -- 59.4214 27.1830 65.7827 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 9 0.02 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 4 8 0.01 0.04 0.00 -0.00 -0.02 -0.00 -0.02 -0.01 0.01 5 1 0.01 -0.04 0.03 -0.01 0.02 -0.02 -0.00 0.04 -0.01 6 7 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.04 -0.08 -0.01 7 7 -0.02 -0.03 0.00 0.01 0.01 -0.00 0.19 0.36 -0.04 8 7 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.01 -0.05 0.07 9 7 -0.01 -0.02 0.01 -0.01 -0.02 0.02 0.00 0.00 -0.00 10 7 -0.00 0.00 0.01 -0.00 0.01 0.01 -0.00 0.00 0.00 11 6 0.00 0.00 0.01 -0.00 0.00 -0.01 0.00 -0.02 -0.13 12 6 0.01 0.01 -0.01 -0.00 -0.01 0.00 -0.12 -0.22 0.14 13 6 -0.03 0.02 -0.00 0.01 -0.01 0.00 -0.02 0.06 -0.07 14 6 0.02 -0.02 -0.01 -0.00 0.00 0.01 0.02 -0.01 0.02 15 6 0.13 -0.09 0.04 -0.11 0.06 -0.02 0.02 -0.03 0.01 16 6 -0.06 0.04 -0.02 0.05 -0.02 0.02 0.00 0.02 0.00 17 6 -0.03 0.02 0.02 0.03 -0.02 -0.01 -0.00 0.00 0.01 18 6 0.01 -0.08 -0.01 -0.01 0.06 0.00 -0.00 -0.01 -0.01 19 6 -0.01 0.04 -0.01 0.01 -0.02 0.01 -0.00 0.01 -0.00 20 6 -0.00 0.01 0.00 -0.00 -0.02 0.00 -0.01 -0.01 0.01 21 6 -0.08 0.06 -0.02 0.07 -0.05 0.00 -0.02 -0.00 -0.03 22 6 0.01 -0.01 0.02 -0.01 0.02 -0.01 0.00 0.00 -0.00 23 6 0.01 0.02 -0.00 0.00 0.02 0.01 -0.00 -0.00 0.00 24 6 0.00 0.00 -0.01 -0.00 0.00 0.01 -0.00 -0.00 0.01 25 6 0.01 -0.01 -0.03 0.00 -0.00 -0.01 -0.00 0.00 0.01 26 6 0.04 0.09 -0.01 0.06 0.13 -0.02 0.00 0.01 -0.00 27 6 -0.05 -0.09 0.05 -0.06 -0.11 0.05 -0.00 -0.00 -0.00 28 6 0.01 -0.01 -0.02 0.01 -0.01 -0.03 0.00 -0.00 -0.00 29 6 0.04 0.11 -0.01 0.05 0.13 -0.02 0.00 0.00 -0.00 30 6 -0.05 -0.08 0.04 -0.06 -0.12 0.05 -0.00 -0.01 0.00 31 6 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 32 1 0.01 0.03 -0.02 -0.00 -0.01 0.01 -0.20 -0.35 0.25 33 1 0.01 0.01 -0.01 -0.00 -0.01 0.00 -0.16 -0.29 0.42 34 1 -0.42 0.09 -0.21 0.33 -0.06 0.15 -0.06 0.02 -0.04 35 1 -0.07 -0.19 -0.03 0.05 0.13 0.04 -0.02 -0.05 0.02 36 1 0.46 -0.40 0.10 -0.38 0.35 -0.13 0.10 -0.08 -0.04 37 1 -0.01 0.06 0.04 0.01 0.03 0.02 0.00 -0.01 -0.02 38 1 0.11 0.11 -0.17 0.17 0.16 -0.24 0.01 0.01 -0.02 39 1 -0.05 -0.22 -0.06 -0.06 -0.30 -0.10 -0.00 -0.01 -0.01 40 1 0.12 0.13 -0.15 0.17 0.15 -0.23 0.01 0.00 -0.02 41 1 -0.05 -0.22 -0.08 -0.08 -0.32 -0.11 -0.00 -0.02 -0.01 42 1 0.03 -0.01 0.06 -0.02 0.00 -0.00 0.28 -0.02 -0.17 43 1 -0.06 -0.04 -0.05 0.02 0.01 0.03 -0.12 -0.09 -0.17 73 74 75 A A A Frequencies -- 1104.7921 1126.8608 1154.8481 Red. masses -- 2.1697 2.9639 1.3421 Frc consts -- 1.5603 2.2175 1.0546 IR Inten -- 2.2578 109.4779 6.5964 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 2 9 -0.01 -0.00 -0.00 0.02 0.00 0.01 -0.00 -0.00 -0.00 3 9 0.02 0.01 -0.01 -0.09 -0.04 0.04 0.00 0.00 -0.00 4 8 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.00 -0.00 0.00 5 1 -0.01 0.00 0.00 -0.05 -0.15 0.02 0.01 0.01 -0.00 6 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 7 7 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 8 7 -0.00 0.00 -0.00 0.02 0.01 0.02 -0.00 -0.00 -0.00 9 7 -0.08 -0.14 0.06 -0.03 -0.01 0.05 0.01 0.02 -0.02 10 7 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 6 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 12 6 -0.00 -0.00 0.00 -0.02 -0.03 0.02 0.00 0.00 -0.00 13 6 0.02 0.00 -0.00 -0.10 0.03 -0.00 0.00 -0.00 0.00 14 6 -0.03 -0.02 -0.00 0.17 -0.01 -0.04 -0.01 0.01 0.00 15 6 -0.03 -0.03 0.00 0.09 0.13 0.00 0.00 -0.00 0.00 16 6 0.03 0.02 0.01 -0.11 -0.09 -0.01 0.00 0.00 -0.00 17 6 0.01 -0.00 0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 18 6 -0.01 0.00 -0.01 0.04 -0.01 0.03 -0.00 0.00 -0.00 19 6 0.00 0.02 -0.01 -0.01 -0.08 0.03 0.00 0.00 -0.00 20 6 -0.03 -0.04 0.02 0.11 0.15 -0.10 -0.00 -0.00 0.00 21 6 -0.01 -0.02 0.00 0.05 -0.02 -0.03 -0.00 -0.00 0.00 22 6 -0.00 0.06 0.04 -0.03 -0.03 0.04 0.01 -0.00 -0.01 23 6 0.04 0.08 -0.03 0.02 0.02 -0.03 0.00 -0.00 -0.01 24 6 0.04 -0.02 -0.10 0.01 -0.01 -0.02 -0.01 -0.02 0.01 25 6 0.04 -0.06 -0.13 0.01 -0.03 -0.04 -0.03 -0.03 0.04 26 6 -0.01 -0.04 0.00 -0.00 -0.00 0.00 -0.00 0.06 0.05 27 6 -0.03 -0.02 0.04 -0.01 -0.01 0.01 0.04 0.01 -0.07 28 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.02 -0.04 0.01 29 6 0.00 0.06 0.04 0.00 0.02 0.01 -0.01 0.04 0.05 30 6 0.03 0.04 -0.03 0.01 0.01 -0.01 0.03 -0.00 -0.07 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 32 1 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.00 33 1 0.00 -0.00 0.01 -0.03 -0.03 0.03 0.00 0.00 -0.00 34 1 0.12 0.01 0.03 -0.39 -0.05 -0.11 0.00 0.00 0.00 35 1 -0.02 -0.04 0.06 0.14 0.21 -0.19 -0.01 -0.01 0.00 36 1 0.07 0.02 -0.18 -0.43 0.22 0.22 0.00 -0.02 0.02 37 1 -0.07 0.55 0.61 -0.02 0.20 0.20 -0.00 0.02 0.02 38 1 -0.14 -0.06 0.26 -0.05 -0.01 0.10 -0.14 0.04 0.35 39 1 -0.03 0.01 0.07 -0.01 -0.02 -0.00 0.05 -0.30 -0.34 40 1 -0.06 0.05 0.18 -0.03 0.02 0.08 -0.21 0.00 0.47 41 1 0.03 0.14 0.05 0.01 0.04 0.00 0.03 -0.42 -0.42 42 1 0.02 0.01 -0.03 -0.14 -0.05 0.32 0.01 0.00 -0.02 43 1 0.02 -0.00 0.00 -0.13 -0.06 -0.10 0.00 0.00 0.01 76 77 78 A A A Frequencies -- 1189.4584 1195.6228 1216.0973 Red. masses -- 1.7433 2.1164 1.3630 Frc consts -- 1.4532 1.7825 1.1876 IR Inten -- 45.0303 218.7883 24.9440 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 2 9 0.00 0.00 0.00 0.06 0.02 0.02 -0.01 -0.00 -0.00 3 9 -0.00 -0.00 0.00 0.04 0.02 -0.02 -0.01 -0.00 0.00 4 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.03 0.01 5 1 -0.01 -0.00 -0.00 -0.07 -0.13 0.02 0.02 0.07 -0.01 6 7 0.04 0.07 -0.05 -0.01 -0.02 -0.02 -0.01 -0.03 -0.01 7 7 -0.01 -0.02 -0.02 -0.01 -0.02 0.00 -0.01 -0.01 0.02 8 7 0.01 0.01 -0.07 0.04 0.05 0.01 0.03 0.04 -0.02 9 7 -0.00 -0.00 -0.00 -0.00 0.04 0.03 -0.00 -0.01 -0.01 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.02 11 6 -0.08 -0.15 -0.02 0.01 0.01 -0.02 0.01 0.01 -0.02 12 6 0.05 0.12 0.04 -0.03 -0.05 0.03 -0.02 -0.03 0.02 13 6 0.01 0.01 0.04 -0.02 0.00 -0.01 0.03 0.00 -0.01 14 6 -0.00 0.00 -0.00 0.09 -0.03 -0.07 -0.07 -0.04 -0.01 15 6 0.00 0.00 0.00 -0.05 0.00 -0.04 0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 -0.03 0.02 -0.02 0.01 -0.00 0.00 17 6 -0.00 -0.00 -0.00 -0.09 -0.04 -0.04 0.02 0.00 0.01 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 19 6 -0.00 -0.00 0.00 0.00 0.02 -0.01 0.00 -0.01 0.00 20 6 -0.00 0.00 -0.00 -0.08 -0.08 0.06 0.02 0.02 -0.01 21 6 0.00 -0.00 0.00 0.02 0.10 0.01 -0.01 -0.01 0.03 22 6 0.00 0.01 -0.00 -0.05 -0.11 0.04 0.01 0.03 -0.00 23 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.01 24 6 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.01 0.00 -0.02 25 6 -0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 0.00 26 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 0.02 -0.03 27 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 0.02 28 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.03 -0.07 29 6 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.02 -0.02 0.02 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.04 0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 32 1 -0.26 -0.48 0.34 0.04 0.07 -0.09 0.07 0.12 -0.15 33 1 -0.05 0.02 0.71 -0.04 -0.08 0.19 -0.05 -0.06 0.23 34 1 -0.01 -0.00 -0.00 0.52 -0.06 0.22 -0.08 0.01 -0.03 35 1 0.01 0.01 -0.00 0.09 0.12 0.05 -0.02 -0.02 -0.01 36 1 -0.01 0.01 0.00 0.16 -0.15 0.34 -0.04 0.05 -0.04 37 1 -0.00 0.00 0.00 0.00 -0.02 -0.04 -0.00 0.01 0.02 38 1 0.00 0.00 -0.00 -0.02 -0.00 0.04 0.15 0.05 -0.31 39 1 0.00 0.00 0.00 -0.00 -0.02 -0.01 -0.00 0.42 0.34 40 1 0.00 -0.00 -0.00 -0.01 0.01 0.03 -0.20 -0.06 0.39 41 1 -0.00 -0.00 0.00 0.00 0.02 0.01 -0.01 -0.27 -0.19 42 1 -0.03 0.01 0.12 -0.29 -0.01 0.41 -0.12 0.00 0.19 43 1 -0.00 0.00 0.04 0.06 -0.05 -0.21 0.18 0.00 -0.22 79 80 81 A A A Frequencies -- 1217.6883 1235.5982 1244.8506 Red. masses -- 1.5475 2.4998 3.0235 Frc consts -- 1.3519 2.2486 2.7605 IR Inten -- 21.3944 207.7179 27.4898 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.01 -0.01 2 9 0.02 0.01 0.01 0.09 0.04 0.03 0.01 0.00 0.00 3 9 0.01 0.00 -0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 4 8 -0.02 -0.04 -0.01 0.00 0.02 0.01 0.00 0.01 0.00 5 1 -0.04 -0.12 0.01 0.04 0.07 -0.00 -0.01 -0.02 0.01 6 7 0.02 0.04 0.02 -0.01 -0.01 0.00 0.00 0.01 0.00 7 7 0.01 0.02 -0.03 0.00 0.01 0.01 0.00 0.00 -0.01 8 7 -0.04 -0.05 0.02 0.00 -0.01 -0.02 -0.00 -0.01 0.00 9 7 -0.01 0.01 0.02 0.01 -0.04 -0.05 -0.02 -0.02 0.02 10 7 -0.01 0.01 0.02 0.00 -0.00 -0.00 0.03 -0.04 -0.09 11 6 -0.01 -0.01 0.02 0.00 0.01 0.00 -0.00 -0.00 0.00 12 6 0.02 0.04 -0.03 0.00 0.01 -0.00 0.00 0.00 -0.00 13 6 -0.04 -0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 14 6 0.10 0.05 0.01 -0.04 -0.00 0.02 -0.01 -0.02 0.00 15 6 0.00 0.00 -0.00 0.09 -0.08 0.05 0.01 -0.01 0.01 16 6 -0.02 0.00 -0.01 -0.04 0.02 -0.02 0.01 0.00 0.00 17 6 -0.04 -0.01 -0.02 -0.15 -0.12 -0.06 -0.01 -0.02 -0.01 18 6 -0.00 -0.00 -0.00 0.01 -0.03 0.01 0.01 -0.01 0.00 19 6 -0.00 0.01 -0.00 -0.05 0.03 0.01 -0.02 -0.00 0.01 20 6 -0.03 -0.03 0.02 -0.04 0.05 -0.03 -0.01 0.02 -0.01 21 6 0.01 0.01 -0.03 -0.05 -0.08 0.03 0.01 0.01 0.00 22 6 -0.02 -0.03 0.01 0.07 0.14 -0.04 -0.03 -0.02 0.03 23 6 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.02 0.05 0.08 24 6 0.00 -0.00 -0.01 -0.01 -0.03 0.00 0.02 0.06 0.00 25 6 0.00 -0.00 -0.00 -0.01 0.02 0.04 0.04 -0.02 -0.12 26 6 0.02 0.02 -0.03 -0.00 -0.00 0.01 -0.00 -0.09 -0.07 27 6 0.00 0.02 0.02 0.01 0.00 -0.01 -0.03 0.01 0.09 28 6 0.02 -0.03 -0.06 -0.00 0.00 0.00 -0.07 0.12 0.25 29 6 -0.01 -0.01 0.01 -0.00 -0.02 -0.01 -0.02 0.05 0.09 30 6 -0.01 -0.03 0.00 -0.00 0.00 0.01 0.05 -0.01 -0.11 31 6 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.01 -0.02 -0.04 32 1 -0.11 -0.17 0.21 0.03 0.05 -0.04 -0.02 -0.04 0.04 33 1 0.07 0.09 -0.34 -0.00 -0.00 0.03 0.01 0.01 -0.06 34 1 0.15 -0.02 0.06 0.23 -0.02 0.11 -0.04 0.01 -0.02 35 1 0.05 0.06 0.02 0.50 0.69 -0.09 0.14 0.18 -0.02 36 1 0.05 -0.07 0.06 -0.13 -0.01 -0.01 0.05 0.09 -0.25 37 1 -0.01 0.06 0.08 -0.02 0.07 0.10 0.08 -0.32 -0.42 38 1 0.12 0.04 -0.23 0.02 0.01 -0.04 0.12 -0.08 -0.34 39 1 -0.00 0.33 0.27 0.01 -0.03 -0.04 -0.04 0.01 0.10 40 1 -0.15 -0.05 0.31 0.04 -0.01 -0.10 -0.01 0.06 0.07 41 1 -0.01 -0.17 -0.12 -0.00 -0.02 -0.01 0.05 -0.31 -0.37 42 1 0.16 -0.01 -0.25 0.05 0.01 -0.07 0.05 0.00 -0.04 43 1 -0.25 -0.01 0.31 0.03 0.00 -0.05 -0.02 -0.00 0.01 82 83 84 A A A Frequencies -- 1253.2354 1263.6830 1269.5608 Red. masses -- 1.6908 1.9369 1.6787 Frc consts -- 1.5646 1.8223 1.5942 IR Inten -- 23.0941 45.3869 13.6592 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 2 9 0.00 -0.00 0.00 0.04 0.01 0.01 0.02 0.00 0.00 3 9 -0.02 -0.00 0.00 -0.04 -0.01 0.02 -0.01 -0.00 0.00 4 8 -0.00 -0.01 -0.00 0.01 0.02 -0.00 -0.02 -0.03 -0.00 5 1 -0.01 -0.03 0.00 -0.02 -0.05 0.02 0.02 0.05 -0.02 6 7 -0.00 -0.00 0.00 0.01 0.02 0.01 -0.04 -0.08 -0.02 7 7 0.00 0.00 -0.00 -0.00 -0.01 -0.02 0.02 0.05 0.08 8 7 0.00 0.00 0.00 0.00 -0.00 0.02 -0.03 -0.04 -0.09 9 7 0.01 -0.00 -0.02 -0.01 -0.04 -0.02 -0.00 0.00 0.01 10 7 0.01 -0.02 -0.04 -0.00 0.01 0.01 -0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 0.01 -0.01 12 6 -0.00 -0.01 0.00 -0.01 -0.01 0.01 0.03 0.06 -0.04 13 6 -0.01 -0.00 -0.01 -0.00 0.01 -0.01 -0.02 -0.01 0.06 14 6 0.02 0.02 -0.01 -0.01 -0.02 -0.01 0.05 0.05 0.02 15 6 -0.00 0.01 -0.01 0.03 -0.03 0.02 0.02 0.00 0.01 16 6 -0.03 -0.01 -0.01 -0.07 -0.01 -0.03 -0.03 -0.01 -0.01 17 6 -0.01 0.02 0.00 -0.07 0.00 -0.01 -0.03 0.00 -0.01 18 6 -0.02 0.03 -0.00 -0.04 0.04 0.00 -0.01 0.01 -0.00 19 6 0.03 0.01 -0.01 0.04 0.02 -0.02 0.02 0.01 -0.01 20 6 0.05 -0.02 0.00 0.12 0.01 -0.02 0.03 -0.01 0.00 21 6 -0.02 -0.02 0.01 -0.03 -0.04 0.03 0.01 -0.01 -0.04 22 6 0.05 0.07 -0.03 0.04 0.09 -0.01 -0.01 -0.01 0.00 23 6 0.01 -0.03 -0.06 -0.01 0.05 0.07 -0.00 0.01 0.01 24 6 -0.01 -0.05 -0.01 -0.00 0.03 0.03 -0.00 0.01 0.01 25 6 -0.03 0.04 0.09 0.03 -0.02 -0.09 0.01 -0.01 -0.03 26 6 0.00 -0.03 -0.03 -0.01 0.01 0.02 0.00 -0.00 -0.00 27 6 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.00 -0.00 0.01 28 6 -0.04 0.04 0.12 0.02 -0.01 -0.05 0.00 0.00 -0.00 29 6 -0.01 -0.02 0.00 0.00 0.02 0.01 0.00 0.01 0.01 30 6 0.01 0.02 -0.01 -0.00 -0.02 -0.01 0.00 -0.00 -0.01 31 6 0.00 -0.01 -0.02 -0.00 0.00 0.01 -0.00 -0.00 0.00 32 1 -0.00 -0.00 0.01 -0.07 -0.12 0.14 0.22 0.39 -0.44 33 1 -0.00 -0.00 -0.00 0.02 0.02 -0.18 -0.05 -0.03 0.54 34 1 0.20 -0.04 0.08 0.42 -0.08 0.18 0.14 -0.03 0.06 35 1 -0.30 -0.36 0.03 -0.37 -0.40 0.02 -0.12 -0.14 0.01 36 1 -0.10 -0.14 0.36 -0.09 -0.02 0.09 -0.00 -0.01 -0.04 37 1 -0.07 0.28 0.37 0.06 -0.27 -0.36 0.01 -0.05 -0.07 38 1 0.16 0.00 -0.35 -0.10 -0.02 0.21 -0.01 -0.00 0.03 39 1 0.01 -0.02 -0.03 -0.01 0.02 0.04 -0.01 0.01 0.02 40 1 0.09 -0.00 -0.20 -0.06 0.01 0.14 -0.02 0.01 0.05 41 1 0.01 -0.21 -0.20 -0.00 0.11 0.10 0.00 0.03 0.02 42 1 -0.05 -0.01 0.06 0.01 -0.01 0.05 0.09 0.01 -0.20 43 1 0.00 0.00 -0.01 0.06 0.01 -0.10 -0.18 0.01 0.31 85 86 87 A A A Frequencies -- 1287.5615 1324.9808 1328.6989 Red. masses -- 2.1398 4.0430 3.8798 Frc consts -- 2.0900 4.1819 4.0357 IR Inten -- 23.1634 26.4058 77.8895 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 9 -0.04 -0.01 -0.01 -0.01 -0.00 -0.00 0.02 0.00 0.00 3 9 0.04 0.01 -0.01 -0.01 -0.00 0.00 0.02 0.01 -0.01 4 8 -0.01 -0.03 -0.01 0.02 0.06 -0.02 -0.04 -0.12 0.03 5 1 -0.04 -0.08 0.00 -0.22 -0.48 0.09 0.26 0.57 -0.12 6 7 -0.00 -0.01 -0.00 -0.02 -0.03 0.03 0.03 0.05 -0.06 7 7 0.00 0.01 0.00 0.02 0.04 -0.01 -0.03 -0.06 0.01 8 7 -0.00 0.00 -0.00 -0.03 -0.07 -0.07 0.06 0.13 0.12 9 7 -0.01 -0.04 -0.01 -0.04 -0.05 0.04 -0.02 -0.03 0.04 10 7 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 0.00 0.00 11 6 0.00 0.01 0.00 0.01 0.04 0.03 -0.03 -0.07 -0.05 12 6 -0.00 -0.00 -0.00 0.02 0.03 -0.03 -0.03 -0.05 0.05 13 6 -0.00 -0.01 -0.01 0.00 0.03 0.04 -0.03 -0.07 -0.08 14 6 0.06 0.05 -0.01 0.02 -0.10 -0.04 0.05 0.22 0.06 15 6 -0.04 0.06 -0.05 -0.05 -0.01 -0.02 0.11 0.07 0.02 16 6 0.04 -0.00 0.02 0.01 -0.00 0.00 -0.05 -0.02 -0.00 17 6 0.08 0.03 0.02 0.03 0.02 0.01 -0.04 -0.01 -0.01 18 6 0.03 -0.02 -0.00 0.01 -0.01 -0.00 0.00 0.02 0.00 19 6 -0.02 -0.02 0.01 -0.01 -0.01 0.00 0.02 0.01 -0.01 20 6 -0.11 -0.05 0.03 0.01 0.03 -0.01 -0.05 -0.07 0.03 21 6 -0.05 -0.05 0.01 -0.01 0.03 0.07 -0.01 -0.07 -0.07 22 6 0.10 0.15 -0.04 -0.01 0.03 0.03 -0.01 0.01 0.02 23 6 -0.01 0.04 0.05 -0.02 -0.09 -0.03 -0.01 -0.04 -0.01 24 6 -0.01 0.00 0.04 0.09 0.10 -0.13 0.04 0.05 -0.05 25 6 0.02 -0.01 -0.06 0.09 0.27 0.02 0.06 0.14 -0.01 26 6 -0.00 -0.00 0.00 -0.07 -0.05 0.11 -0.04 -0.03 0.06 27 6 -0.01 -0.01 0.01 0.00 -0.10 -0.09 -0.00 -0.07 -0.04 28 6 0.01 0.01 -0.01 0.07 0.12 -0.06 0.04 0.08 -0.03 29 6 -0.00 0.02 0.02 -0.06 -0.08 0.08 -0.04 -0.04 0.06 30 6 -0.00 -0.02 -0.02 -0.03 -0.08 -0.01 -0.01 -0.06 -0.02 31 6 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.00 -0.01 0.00 32 1 0.02 0.04 -0.03 0.00 0.02 0.07 0.02 0.01 -0.17 33 1 -0.01 -0.02 0.05 0.01 0.02 0.04 -0.02 -0.04 0.00 34 1 -0.25 0.04 -0.11 0.05 -0.01 0.01 -0.07 -0.02 -0.02 35 1 0.14 0.10 0.01 0.04 0.03 -0.01 -0.10 -0.12 0.02 36 1 -0.17 -0.31 0.73 0.03 0.03 0.03 0.08 -0.01 -0.38 37 1 0.03 -0.14 -0.21 -0.03 -0.08 0.00 -0.01 -0.03 0.00 38 1 -0.04 -0.01 0.08 -0.14 -0.06 0.28 -0.08 -0.04 0.15 39 1 -0.01 0.02 0.04 -0.00 0.06 0.05 -0.01 0.04 0.05 40 1 -0.03 0.01 0.08 0.12 -0.04 -0.30 0.05 -0.02 -0.12 41 1 -0.00 0.05 0.04 -0.03 -0.36 -0.23 -0.01 -0.16 -0.10 42 1 -0.14 0.01 0.09 0.07 0.01 0.05 -0.21 -0.02 -0.03 43 1 -0.08 -0.03 0.07 -0.08 -0.04 0.06 0.06 0.06 -0.03 88 89 90 A A A Frequencies -- 1346.1203 1346.5360 1356.2294 Red. masses -- 2.6116 1.9614 3.3996 Frc consts -- 2.7882 2.0953 3.6842 IR Inten -- 105.8446 64.9511 250.9111 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 2 9 0.01 0.00 0.00 0.01 0.00 0.00 0.04 0.03 0.01 3 9 0.02 0.01 -0.01 0.01 0.00 -0.00 0.01 0.01 -0.01 4 8 -0.01 -0.04 0.00 -0.00 -0.01 0.00 0.03 0.06 0.01 5 1 0.04 0.08 -0.02 0.04 0.08 -0.01 -0.03 -0.04 0.01 6 7 -0.04 -0.08 0.04 -0.02 -0.04 0.03 0.04 0.07 -0.00 7 7 0.01 0.00 -0.07 0.00 0.00 -0.04 0.01 0.03 0.08 8 7 -0.01 -0.08 -0.12 -0.01 -0.05 -0.07 -0.02 -0.03 0.02 9 7 -0.01 -0.01 0.01 0.01 0.02 -0.01 -0.01 0.01 0.03 10 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 11 6 0.06 0.13 0.08 0.03 0.07 0.04 -0.04 -0.09 -0.06 12 6 0.01 0.02 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.01 13 6 -0.01 0.02 0.07 -0.00 0.01 0.04 0.02 0.03 0.02 14 6 -0.01 0.08 0.01 -0.02 0.03 0.01 -0.12 -0.16 -0.02 15 6 0.08 0.10 -0.01 0.04 0.04 -0.00 0.10 0.18 -0.03 16 6 -0.03 -0.02 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 0.00 17 6 -0.03 -0.03 -0.01 -0.02 -0.02 -0.00 -0.08 -0.17 -0.02 18 6 0.00 0.03 0.00 -0.00 0.01 0.00 -0.06 0.07 -0.00 19 6 0.02 0.01 -0.01 0.01 0.01 -0.00 0.06 0.05 -0.02 20 6 -0.06 -0.08 0.04 -0.02 -0.04 0.02 -0.02 -0.15 0.08 21 6 -0.01 -0.03 -0.01 0.01 -0.01 -0.02 0.04 0.02 -0.04 22 6 0.00 0.01 0.00 -0.00 -0.02 0.00 0.01 -0.03 -0.00 23 6 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.00 -0.01 -0.00 24 6 0.02 0.03 -0.02 -0.02 -0.04 0.03 0.00 0.01 0.00 25 6 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.01 26 6 0.03 0.01 -0.05 -0.03 -0.02 0.07 -0.00 -0.00 0.00 27 6 0.01 0.03 0.01 -0.01 -0.04 -0.01 -0.00 -0.01 -0.00 28 6 -0.05 -0.12 0.03 0.07 0.16 -0.03 0.00 0.01 -0.00 29 6 0.02 0.01 -0.03 -0.02 -0.01 0.03 -0.00 -0.00 0.01 30 6 0.00 0.06 0.04 -0.00 -0.08 -0.06 -0.00 -0.01 -0.00 31 6 0.01 0.01 -0.00 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 32 1 -0.09 -0.12 0.40 -0.06 -0.07 0.23 0.05 0.05 -0.24 33 1 0.01 0.01 0.01 0.01 0.01 -0.00 0.03 0.03 -0.16 34 1 -0.13 -0.01 -0.04 -0.07 0.00 -0.02 -0.47 0.06 -0.17 35 1 -0.08 -0.10 0.03 -0.04 -0.04 0.02 -0.15 -0.06 0.11 36 1 -0.02 0.07 -0.21 -0.02 0.04 -0.08 -0.35 0.12 0.34 37 1 0.00 -0.06 -0.06 -0.01 0.08 0.08 -0.01 0.00 0.00 38 1 -0.14 -0.02 0.30 0.20 0.03 -0.43 -0.02 -0.01 0.04 39 1 0.01 0.21 0.16 -0.01 -0.30 -0.23 -0.00 0.02 0.02 40 1 0.13 0.04 -0.27 -0.20 -0.06 0.39 0.01 0.00 -0.02 41 1 0.00 -0.22 -0.19 -0.00 0.33 0.27 -0.00 -0.02 -0.01 42 1 -0.14 0.02 0.25 -0.06 0.01 0.13 0.27 0.01 -0.25 43 1 0.20 -0.03 -0.32 0.12 -0.02 -0.18 0.02 -0.04 -0.08 91 92 93 A A A Frequencies -- 1369.9929 1374.2820 1385.9111 Red. masses -- 2.3944 2.4130 3.6002 Frc consts -- 2.6478 2.6851 4.0743 IR Inten -- 69.5280 75.0572 59.1507 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.01 2 9 0.01 0.02 0.00 -0.01 -0.00 -0.00 -0.01 -0.02 -0.00 3 9 -0.03 -0.00 0.01 -0.00 -0.00 0.00 0.03 0.00 -0.01 4 8 -0.01 0.00 0.03 -0.02 -0.02 0.03 0.02 0.04 -0.01 5 1 0.19 0.42 -0.06 0.19 0.47 -0.08 -0.11 -0.26 0.05 6 7 -0.04 -0.09 -0.02 0.04 0.09 0.05 -0.03 -0.06 -0.06 7 7 -0.01 -0.05 -0.09 0.02 0.05 0.09 -0.01 -0.03 -0.03 8 7 0.01 0.07 0.00 -0.03 -0.12 -0.08 0.02 0.05 0.06 9 7 -0.00 0.03 0.03 0.01 0.05 0.01 0.06 0.06 -0.10 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.05 0.10 0.04 -0.03 -0.06 -0.03 0.02 0.04 -0.00 12 6 -0.00 0.01 0.04 -0.00 -0.01 -0.04 0.01 0.04 0.05 13 6 0.05 -0.01 -0.05 -0.02 0.03 0.07 -0.01 -0.00 -0.00 14 6 -0.04 -0.05 0.01 -0.02 0.04 -0.02 -0.06 -0.08 0.00 15 6 -0.06 -0.06 0.00 -0.04 -0.09 0.02 0.12 0.08 0.01 16 6 0.06 0.04 0.01 0.02 0.02 -0.00 -0.08 -0.07 -0.02 17 6 -0.02 -0.11 -0.00 0.02 0.03 0.01 0.02 0.15 0.00 18 6 -0.06 0.02 0.00 0.01 -0.02 0.00 0.07 -0.04 -0.00 19 6 0.02 0.04 -0.01 -0.02 -0.01 0.00 -0.03 -0.04 0.01 20 6 0.10 0.02 -0.01 0.02 0.05 -0.02 -0.11 -0.02 0.02 21 6 0.05 0.03 -0.09 0.05 0.01 -0.09 -0.01 0.01 0.03 22 6 -0.01 -0.04 -0.01 -0.01 -0.04 -0.01 -0.01 -0.03 0.01 23 6 0.01 0.01 -0.02 0.02 0.02 -0.02 0.03 0.05 -0.03 24 6 -0.03 -0.03 0.05 -0.06 -0.06 0.08 -0.12 -0.15 0.16 25 6 0.03 0.03 -0.04 0.04 0.04 -0.06 0.05 0.03 -0.08 26 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.02 0.01 27 6 -0.00 -0.04 -0.02 -0.01 -0.05 -0.03 -0.00 -0.07 -0.05 28 6 0.00 0.01 0.00 0.00 0.01 0.00 -0.00 0.01 0.01 29 6 -0.02 0.01 0.04 -0.02 0.01 0.06 -0.03 0.03 0.09 30 6 0.00 -0.02 -0.02 0.00 -0.03 -0.03 0.01 -0.04 -0.05 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 32 1 -0.07 -0.10 0.29 0.01 0.00 -0.11 -0.02 -0.02 0.07 33 1 -0.02 -0.01 0.16 0.03 0.02 -0.26 0.02 0.03 0.10 34 1 -0.19 0.08 -0.08 0.12 0.01 0.04 0.28 -0.13 0.14 35 1 -0.01 0.10 0.02 0.05 0.05 -0.03 0.04 -0.09 -0.01 36 1 -0.09 -0.09 0.38 -0.04 -0.09 0.26 -0.09 0.14 -0.11 37 1 -0.00 0.06 0.04 0.00 0.09 0.07 0.01 0.17 0.12 38 1 -0.06 -0.01 0.13 -0.08 -0.01 0.16 -0.08 -0.00 0.17 39 1 -0.01 0.14 0.13 -0.01 0.20 0.18 -0.01 0.31 0.27 40 1 0.06 0.02 -0.11 0.08 0.04 -0.15 0.12 0.06 -0.21 41 1 0.00 -0.05 -0.05 0.00 -0.05 -0.05 0.01 -0.01 -0.03 42 1 0.01 0.01 -0.05 -0.05 0.01 0.20 0.25 -0.00 -0.36 43 1 -0.24 0.02 0.43 0.26 -0.03 -0.41 0.01 0.02 0.01 94 95 96 A A A Frequencies -- 1392.2933 1401.5211 1438.8481 Red. masses -- 2.5775 1.9568 3.1690 Frc consts -- 2.9438 2.2646 3.8654 IR Inten -- 46.9395 28.0962 17.5507 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 9 -0.02 -0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 9 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 4 8 -0.01 0.02 0.04 0.00 0.01 0.01 0.00 0.00 -0.01 5 1 0.23 0.55 -0.08 0.04 0.11 -0.01 -0.04 -0.08 0.02 6 7 -0.01 -0.02 -0.01 0.03 0.07 0.10 0.02 0.07 0.12 7 7 -0.01 -0.02 0.00 0.02 0.03 -0.01 0.02 0.01 -0.17 8 7 -0.01 -0.00 -0.01 -0.02 0.00 -0.07 0.06 0.10 0.00 9 7 -0.05 -0.02 0.09 0.02 0.00 -0.04 -0.01 0.01 0.04 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.02 0.03 -0.01 -0.02 -0.04 0.05 -0.05 -0.06 0.20 12 6 0.00 0.01 0.02 -0.04 -0.09 -0.09 -0.04 -0.12 -0.18 13 6 0.04 0.02 -0.00 0.11 0.02 -0.08 -0.09 -0.03 0.06 14 6 -0.09 -0.10 -0.02 -0.03 -0.04 0.01 -0.02 0.01 0.02 15 6 0.10 0.00 0.04 0.05 0.04 -0.00 0.01 -0.02 0.01 16 6 -0.07 -0.06 -0.02 -0.03 -0.02 -0.01 -0.00 -0.00 -0.00 17 6 0.03 0.16 0.00 -0.01 0.02 -0.00 0.01 0.02 0.00 18 6 0.06 -0.05 -0.00 0.01 -0.00 -0.00 -0.01 -0.02 -0.00 19 6 -0.05 -0.03 0.01 -0.00 -0.01 0.00 -0.01 0.01 -0.00 20 6 -0.07 0.02 0.00 -0.02 -0.01 0.01 0.00 -0.00 0.00 21 6 0.04 0.01 -0.09 -0.02 -0.00 0.04 0.03 0.00 -0.06 22 6 0.01 -0.02 -0.01 -0.00 0.00 0.01 0.01 -0.02 -0.02 23 6 -0.02 -0.03 0.01 0.01 0.01 -0.00 -0.00 -0.01 -0.00 24 6 0.07 0.09 -0.09 -0.02 -0.03 0.02 0.01 0.02 -0.00 25 6 -0.02 -0.01 0.03 0.00 0.00 -0.01 0.00 0.00 -0.00 26 6 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 27 6 0.00 0.03 0.03 0.00 -0.01 -0.01 -0.00 0.00 0.01 28 6 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.01 0.00 29 6 0.02 -0.02 -0.05 -0.00 0.00 0.01 0.00 -0.00 -0.00 30 6 -0.01 0.02 0.03 0.00 -0.00 -0.01 -0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.04 -0.07 0.11 0.03 0.05 -0.05 0.11 0.21 -0.08 33 1 0.02 0.03 -0.05 -0.07 -0.13 0.02 -0.14 -0.24 0.40 34 1 0.35 -0.12 0.17 0.02 -0.04 0.02 0.05 -0.01 0.02 35 1 0.08 -0.03 -0.03 -0.01 -0.03 0.01 0.04 0.03 0.01 36 1 -0.23 0.00 0.35 0.04 0.07 -0.19 -0.09 -0.02 0.17 37 1 -0.01 -0.09 -0.06 0.00 0.03 0.02 -0.01 -0.00 0.01 38 1 0.02 -0.01 -0.06 -0.00 0.00 0.01 -0.01 -0.01 0.02 39 1 0.00 -0.16 -0.13 0.00 0.04 0.03 -0.00 -0.01 -0.00 40 1 -0.06 -0.04 0.11 0.02 0.01 -0.03 -0.01 -0.00 0.02 41 1 -0.01 -0.01 0.01 0.00 0.01 0.00 -0.00 -0.01 -0.00 42 1 0.10 0.03 -0.13 -0.38 0.05 0.44 0.43 -0.11 -0.28 43 1 -0.13 -0.05 0.12 -0.45 -0.11 0.52 0.34 0.23 -0.12 97 98 99 A A A Frequencies -- 1473.0070 1479.4250 1492.1199 Red. masses -- 3.1979 4.2196 1.1574 Frc consts -- 4.0881 5.4413 1.5183 IR Inten -- 23.2951 311.0468 25.4697 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 3 9 0.00 0.00 -0.00 0.04 -0.00 0.00 0.01 0.00 -0.00 4 8 -0.00 -0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 5 1 0.02 0.05 -0.01 0.05 0.12 -0.01 0.01 0.05 -0.01 6 7 0.00 0.00 0.00 0.00 0.01 0.01 -0.00 -0.01 -0.01 7 7 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 0.00 0.01 0.02 8 7 0.00 0.00 0.00 0.01 0.02 -0.00 -0.02 -0.03 0.01 9 7 -0.02 -0.02 0.04 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 -0.00 -0.00 0.00 -0.00 -0.01 0.02 0.01 0.01 -0.02 12 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.01 0.02 -0.00 13 6 -0.01 -0.00 0.00 0.00 0.01 0.03 -0.04 -0.01 -0.07 14 6 0.01 -0.00 -0.01 0.02 -0.04 -0.01 -0.01 -0.01 -0.01 15 6 -0.00 -0.00 0.00 -0.04 -0.07 -0.00 0.00 0.00 -0.00 16 6 0.00 0.00 -0.00 -0.01 0.08 -0.02 -0.00 0.01 -0.00 17 6 -0.00 -0.00 0.00 -0.04 -0.18 0.02 -0.00 -0.02 0.00 18 6 0.01 0.00 0.00 0.27 0.23 0.04 0.03 0.02 0.00 19 6 -0.00 -0.00 0.00 -0.05 -0.18 0.03 -0.01 -0.02 0.00 20 6 -0.00 0.00 -0.00 -0.20 0.16 -0.06 -0.03 0.01 0.00 21 6 -0.00 -0.00 -0.00 0.01 -0.00 0.02 -0.00 -0.00 0.01 22 6 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 23 6 -0.01 0.03 0.04 0.00 0.00 -0.00 0.00 0.00 0.00 24 6 0.06 0.03 -0.11 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 25 6 -0.07 -0.11 0.07 0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 -0.05 0.09 0.18 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 6 0.07 -0.02 -0.17 -0.00 0.00 0.00 -0.00 0.00 0.00 28 6 -0.06 -0.13 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 29 6 -0.03 0.08 0.15 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 30 6 0.06 -0.03 -0.16 -0.00 0.00 0.01 -0.00 0.00 0.00 31 6 0.01 0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 0.00 0.00 0.00 0.01 0.02 -0.00 -0.01 -0.01 0.00 33 1 -0.00 -0.00 0.01 -0.01 -0.02 0.02 0.02 0.02 -0.01 34 1 -0.00 0.00 -0.00 -0.05 0.10 -0.05 -0.00 0.01 -0.00 35 1 -0.01 -0.01 -0.01 -0.39 -0.55 -0.28 -0.03 -0.05 -0.03 36 1 -0.01 -0.01 0.02 0.01 0.00 0.02 -0.00 0.00 -0.01 37 1 0.02 -0.09 -0.11 0.00 0.00 -0.00 0.00 -0.00 -0.00 38 1 0.25 0.17 -0.43 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 39 1 0.08 0.34 0.10 -0.00 -0.02 -0.01 -0.00 -0.00 -0.00 40 1 0.23 0.16 -0.38 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 41 1 0.06 0.34 0.14 -0.00 -0.02 -0.01 -0.00 -0.00 -0.00 42 1 0.02 -0.00 -0.02 -0.06 0.10 -0.26 0.42 -0.31 0.50 43 1 0.01 0.01 -0.01 -0.14 -0.19 -0.08 0.29 0.52 0.33 100 101 102 A A A Frequencies -- 1525.0503 1534.7714 1555.0587 Red. masses -- 3.8179 4.0712 3.0419 Frc consts -- 5.2317 5.6501 4.3340 IR Inten -- 23.2754 36.8998 24.2471 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 2 9 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 4 8 0.02 0.01 -0.04 -0.02 -0.00 0.04 -0.02 -0.00 0.04 5 1 -0.18 -0.46 0.07 0.22 0.50 -0.07 0.19 0.45 -0.07 6 7 -0.01 -0.04 -0.05 -0.01 -0.04 -0.05 -0.00 -0.00 -0.01 7 7 0.03 0.05 -0.08 0.03 0.04 -0.13 0.01 0.00 -0.03 8 7 -0.06 -0.11 0.18 -0.08 -0.12 0.22 -0.02 -0.02 0.05 9 7 -0.04 0.04 0.12 0.03 -0.04 -0.11 0.01 -0.03 -0.05 10 7 0.00 -0.00 -0.01 -0.00 0.01 0.01 0.01 -0.01 -0.02 11 6 -0.03 -0.04 0.07 -0.03 -0.04 0.12 -0.01 -0.01 0.03 12 6 0.06 0.11 -0.05 0.07 0.12 -0.10 0.01 0.02 -0.03 13 6 0.09 0.03 -0.11 0.01 0.05 -0.05 -0.03 0.01 0.01 14 6 -0.12 0.07 0.14 0.04 -0.06 -0.11 0.09 -0.07 -0.13 15 6 0.04 -0.05 0.03 -0.02 0.03 -0.02 -0.03 0.04 -0.02 16 6 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 -0.01 0.00 -0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 18 6 0.03 0.01 0.00 -0.02 -0.01 -0.00 -0.02 -0.01 -0.00 19 6 -0.02 -0.01 0.00 0.01 0.01 -0.00 0.01 0.00 -0.00 20 6 -0.01 0.03 -0.01 0.01 -0.01 0.01 0.01 -0.01 0.00 21 6 0.03 -0.01 -0.09 -0.01 0.02 0.03 -0.05 0.00 0.12 22 6 0.05 -0.05 -0.15 -0.06 0.04 0.16 0.01 0.04 0.01 23 6 -0.01 -0.07 -0.03 0.01 0.09 0.05 -0.01 -0.13 -0.07 24 6 0.01 0.09 0.05 -0.01 -0.11 -0.07 0.01 0.14 0.08 25 6 -0.00 -0.01 0.00 0.01 0.00 -0.02 -0.02 0.03 0.07 26 6 0.02 0.02 -0.03 -0.03 -0.02 0.04 0.04 0.04 -0.07 27 6 -0.01 -0.03 -0.01 0.01 0.05 0.02 -0.01 -0.07 -0.04 28 6 -0.01 0.01 0.04 0.02 -0.01 -0.06 -0.05 0.01 0.12 29 6 0.01 0.03 -0.01 -0.02 -0.04 0.02 0.06 0.07 -0.08 30 6 0.00 -0.05 -0.04 0.00 0.07 0.05 -0.01 -0.12 -0.07 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 0.09 0.16 -0.15 0.12 0.20 -0.15 0.02 0.04 -0.02 33 1 0.03 0.10 0.14 0.03 0.10 0.21 0.00 0.02 0.05 34 1 0.04 -0.01 0.02 -0.02 0.00 -0.01 -0.02 0.00 -0.01 35 1 -0.02 -0.04 -0.03 0.01 0.02 0.02 0.01 0.02 0.01 36 1 -0.07 -0.01 0.06 0.03 0.01 0.01 0.09 0.02 -0.13 37 1 -0.04 0.03 0.12 0.06 -0.04 -0.15 -0.07 0.02 0.17 38 1 -0.04 0.01 0.10 0.07 -0.01 -0.16 -0.11 0.01 0.27 39 1 -0.01 0.10 0.10 0.01 -0.15 -0.15 -0.02 0.25 0.24 40 1 -0.04 0.02 0.10 0.06 -0.03 -0.16 -0.13 0.04 0.33 41 1 -0.00 0.12 0.10 0.00 -0.18 -0.16 -0.02 0.29 0.28 42 1 -0.34 0.05 0.39 -0.07 0.03 0.13 0.09 -0.01 -0.07 43 1 -0.03 -0.12 -0.17 -0.01 -0.12 -0.28 -0.01 -0.02 -0.06 103 104 105 A A A Frequencies -- 1594.8135 1596.7334 1608.2265 Red. masses -- 5.2466 4.4845 5.6572 Frc consts -- 7.8622 6.7364 8.6207 IR Inten -- 140.9824 90.7211 1.4050 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 9 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 4 8 0.02 0.00 -0.03 -0.00 0.00 0.01 0.00 0.00 -0.01 5 1 -0.15 -0.36 0.06 0.04 0.09 -0.01 -0.03 -0.08 0.01 6 7 0.00 0.00 -0.03 0.02 0.01 -0.19 -0.00 -0.00 0.00 7 7 0.00 0.01 -0.01 0.05 0.07 -0.13 -0.00 -0.00 0.00 8 7 0.01 0.01 -0.05 0.01 -0.00 -0.17 0.00 0.00 -0.00 9 7 0.05 -0.10 -0.19 -0.01 0.01 0.02 0.04 -0.07 -0.14 10 7 0.00 -0.01 -0.02 -0.00 0.00 0.00 -0.01 0.01 0.02 11 6 -0.01 -0.02 0.03 -0.09 -0.14 0.26 0.00 0.00 -0.00 12 6 -0.01 -0.01 0.06 -0.03 -0.00 0.32 -0.00 -0.00 0.00 13 6 0.03 -0.01 -0.01 0.00 0.01 0.03 0.01 -0.00 -0.00 14 6 -0.10 0.08 0.13 0.01 -0.01 -0.01 -0.03 0.02 0.03 15 6 0.02 -0.05 0.02 -0.00 0.01 -0.00 0.01 -0.02 0.00 16 6 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 17 6 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 18 6 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 19 6 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 20 6 -0.01 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 21 6 0.11 0.02 -0.21 -0.01 -0.00 0.03 0.03 0.01 -0.06 22 6 -0.13 0.06 0.35 0.02 -0.01 -0.05 -0.05 0.05 0.16 23 6 0.00 0.03 0.01 -0.00 -0.01 -0.00 -0.02 -0.23 -0.13 24 6 0.03 -0.04 -0.10 -0.00 0.01 0.01 -0.01 0.29 0.25 25 6 -0.02 0.08 0.12 0.00 -0.01 -0.02 0.07 -0.04 -0.20 26 6 0.02 0.02 -0.03 -0.00 -0.00 0.00 -0.07 -0.07 0.11 27 6 0.00 -0.06 -0.05 -0.00 0.01 0.01 0.03 0.16 0.07 28 6 -0.05 0.00 0.11 0.01 -0.00 -0.01 -0.01 -0.14 -0.09 29 6 0.06 0.04 -0.11 -0.01 -0.01 0.02 -0.03 0.02 0.08 30 6 -0.02 -0.08 -0.02 0.00 0.01 0.00 0.01 0.01 -0.01 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 32 1 0.03 0.05 -0.05 0.23 0.40 -0.34 -0.00 -0.01 0.00 33 1 0.02 0.02 -0.10 0.11 0.14 -0.53 -0.00 -0.00 -0.00 34 1 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 35 1 -0.01 -0.02 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.00 36 1 -0.17 -0.04 0.33 0.02 0.00 -0.04 -0.06 -0.01 0.11 37 1 0.03 -0.06 -0.13 -0.00 0.01 0.02 -0.12 0.05 0.32 38 1 -0.09 0.01 0.20 0.01 -0.00 -0.03 0.18 -0.02 -0.42 39 1 -0.00 0.19 0.16 0.00 -0.03 -0.02 0.04 -0.24 -0.28 40 1 -0.12 0.01 0.28 0.02 -0.00 -0.04 0.12 0.06 -0.22 41 1 -0.03 0.17 0.20 0.00 -0.02 -0.03 0.02 -0.11 -0.12 42 1 -0.07 0.00 0.08 0.05 -0.02 0.09 -0.02 0.00 0.01 43 1 0.04 0.02 0.03 -0.01 0.06 0.13 0.01 0.00 -0.00 106 107 108 A A A Frequencies -- 1652.6304 1661.9144 1702.4070 Red. masses -- 7.4467 8.5850 6.0716 Frc consts -- 11.9829 13.9703 10.3676 IR Inten -- 0.7936 209.3093 124.8329 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.06 -0.02 -0.02 -0.00 -0.00 -0.00 3 9 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 1 0.01 0.03 -0.00 -0.01 -0.02 0.00 0.00 0.00 -0.00 6 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 7 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 9 7 -0.01 0.05 0.07 0.00 -0.00 -0.00 -0.00 0.00 0.01 10 7 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.02 11 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 14 6 0.01 -0.01 -0.01 0.01 -0.00 0.02 0.00 -0.00 -0.00 15 6 -0.00 0.01 -0.00 0.05 0.02 -0.01 -0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.40 0.24 -0.18 -0.00 0.00 -0.00 17 6 0.00 0.00 0.00 0.44 -0.26 0.16 0.00 0.00 0.00 18 6 -0.00 -0.00 -0.00 0.06 0.05 0.02 -0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 -0.27 0.09 -0.04 -0.00 0.00 -0.00 20 6 -0.00 -0.00 0.00 0.17 -0.15 0.06 0.00 -0.00 0.00 21 6 -0.02 -0.00 0.03 0.01 -0.01 -0.00 -0.00 -0.00 0.01 22 6 0.03 -0.04 -0.09 -0.00 -0.00 0.00 0.01 -0.01 -0.02 23 6 0.02 0.09 0.03 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 24 6 -0.04 -0.16 -0.05 -0.00 -0.00 0.00 -0.01 0.02 0.05 25 6 0.16 0.36 -0.08 -0.00 0.00 0.00 0.06 -0.08 -0.20 26 6 -0.12 -0.16 0.13 0.00 -0.00 -0.00 -0.11 0.04 0.29 27 6 0.06 0.24 0.05 -0.00 0.00 0.00 0.04 -0.18 -0.24 28 6 -0.15 -0.30 0.09 0.00 -0.00 -0.00 -0.05 0.06 0.17 29 6 0.12 0.15 -0.16 -0.00 0.00 0.00 0.11 -0.04 -0.28 30 6 -0.07 -0.24 -0.03 0.00 -0.00 -0.00 -0.04 0.18 0.24 31 6 0.01 0.02 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 34 1 -0.00 -0.00 -0.00 0.36 0.21 0.21 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.19 0.23 -0.04 0.00 0.00 -0.00 36 1 0.03 0.01 -0.06 -0.01 0.03 -0.06 0.01 0.00 -0.02 37 1 0.04 0.05 -0.05 0.00 0.00 0.00 -0.01 0.01 0.03 38 1 0.06 -0.14 -0.26 -0.00 -0.00 0.00 0.18 0.12 -0.32 39 1 0.08 -0.14 -0.29 -0.00 -0.00 -0.00 0.04 0.32 0.16 40 1 -0.09 0.12 0.29 0.00 0.00 -0.00 -0.17 -0.11 0.30 41 1 -0.09 0.10 0.28 0.00 0.00 0.00 -0.05 -0.32 -0.15 42 1 0.00 -0.00 -0.00 -0.04 0.02 -0.01 0.00 0.00 -0.00 43 1 -0.01 -0.00 0.00 -0.03 -0.03 -0.01 -0.00 -0.00 -0.00 109 110 111 A A A Frequencies -- 1787.5285 2400.7829 3119.5435 Red. masses -- 10.3193 12.6870 1.0700 Frc consts -- 19.4271 43.0838 6.1349 IR Inten -- 107.7669 183.4585 14.8737 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 2 9 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 4 8 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 1 -0.01 -0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 6 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 7 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 9 7 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 7 -0.00 0.00 0.00 0.15 -0.23 -0.52 -0.00 -0.00 -0.00 11 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 12 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 13 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.06 -0.03 0.04 14 6 -0.01 -0.01 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 6 0.05 -0.03 0.03 0.00 -0.00 0.00 -0.00 0.00 0.00 16 6 -0.22 0.12 -0.10 -0.00 -0.00 0.00 -0.00 0.00 -0.00 17 6 0.23 -0.13 0.09 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 -0.34 -0.11 -0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 19 6 0.61 -0.12 0.06 -0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 -0.33 0.24 -0.09 0.00 0.00 -0.00 -0.00 0.00 0.00 21 6 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 22 6 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 24 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 25 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 27 6 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.00 28 6 0.00 -0.00 -0.00 0.03 -0.04 -0.10 -0.00 -0.00 -0.00 29 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 30 6 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 31 6 0.00 -0.00 -0.00 -0.21 0.31 0.71 -0.00 0.00 0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 33 1 0.01 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 34 1 0.24 0.08 0.08 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 35 1 -0.09 0.25 0.10 -0.00 0.00 0.00 -0.00 0.00 0.00 36 1 -0.01 0.00 0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 37 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 38 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 39 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 40 1 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 42 1 0.03 -0.02 0.02 0.00 -0.00 0.00 -0.08 -0.27 -0.07 43 1 0.00 0.02 0.02 0.00 0.00 0.00 -0.58 0.65 -0.40 112 113 114 A A A Frequencies -- 3186.5859 3217.5405 3229.8471 Red. masses -- 1.0908 1.0895 1.0985 Frc consts -- 6.5261 6.6454 6.7516 IR Inten -- 29.3031 2.3940 0.3381 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 3 9 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 4 8 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 7 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 7 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 9 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 12 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.09 -0.01 14 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 15 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 16 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 18 6 -0.07 0.05 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 19 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 21 6 0.00 -0.00 -0.00 -0.05 -0.06 -0.03 -0.00 -0.00 -0.00 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 25 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 26 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 27 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 30 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 32 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 34 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 0.78 -0.58 -0.23 -0.00 0.00 0.00 0.00 -0.00 -0.00 36 1 0.00 0.00 0.00 0.55 0.74 0.36 0.04 0.06 0.03 37 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 38 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 40 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 41 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 42 1 -0.00 -0.00 -0.00 -0.02 -0.07 -0.02 0.29 0.88 0.22 43 1 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.17 0.18 -0.11 115 116 117 A A A Frequencies -- 3233.3880 3238.6738 3247.5683 Red. masses -- 1.0891 1.0914 1.0965 Frc consts -- 6.7084 6.7446 6.8134 IR Inten -- 6.5833 2.8377 5.5724 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 9 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 7 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 8 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 12 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 13 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 14 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 15 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 18 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 20 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 22 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 23 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 25 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 26 6 -0.02 -0.06 -0.01 0.00 0.00 0.00 -0.01 -0.05 -0.01 27 6 0.03 0.03 -0.03 -0.00 -0.00 0.01 -0.03 -0.04 0.05 28 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 29 6 -0.00 -0.01 -0.00 -0.02 -0.08 -0.02 0.00 0.00 -0.00 30 6 0.00 0.00 -0.00 0.01 0.02 -0.02 -0.00 -0.00 0.00 31 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 33 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 35 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 36 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 37 1 -0.02 -0.03 0.02 0.00 0.00 -0.00 -0.02 -0.03 0.02 38 1 0.19 0.73 0.16 -0.01 -0.05 -0.01 0.15 0.59 0.13 39 1 -0.30 -0.35 0.41 0.04 0.05 -0.06 0.38 0.43 -0.52 40 1 0.02 0.08 0.02 0.22 0.89 0.21 -0.00 -0.01 -0.00 41 1 -0.02 -0.02 0.02 -0.16 -0.18 0.21 0.03 0.04 -0.05 42 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 118 119 120 A A A Frequencies -- 3259.2866 3274.3660 3295.5088 Red. masses -- 1.0944 1.0920 1.0984 Frc consts -- 6.8496 6.8980 7.0283 IR Inten -- 0.5347 12.7708 2.4949 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 3 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 5 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 6 7 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 9 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.06 -0.06 12 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 13 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 16 6 0.00 0.00 0.00 -0.01 -0.09 0.01 -0.00 0.00 -0.00 17 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 19 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 20 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 21 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 22 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 23 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 25 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 28 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 29 6 0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.04 0.05 -0.06 0.00 0.00 -0.00 0.00 -0.00 -0.00 31 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.26 0.65 0.69 33 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.07 0.15 0.03 34 1 -0.00 -0.00 -0.00 0.18 0.97 -0.12 -0.00 -0.00 0.00 35 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 36 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 37 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 38 1 0.01 0.03 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 39 1 0.02 0.03 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 -0.07 -0.30 -0.07 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 41 1 -0.46 -0.53 0.63 -0.00 0.00 0.00 -0.00 -0.00 0.00 42 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 121 122 123 A A A Frequencies -- 3300.6225 3306.7621 3540.0542 Red. masses -- 1.0957 1.1018 1.0670 Frc consts -- 7.0326 7.0984 7.8781 IR Inten -- 5.7652 3.1685 921.1702 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.02 -0.06 5 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.22 0.30 0.93 6 7 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 7 7 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 8 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 7 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 11 6 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 12 6 -0.00 -0.00 0.00 -0.04 -0.08 -0.02 -0.00 -0.00 0.00 13 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 15 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 17 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 18 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 20 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 21 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 22 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 -0.04 -0.07 0.04 -0.00 -0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 28 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 29 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 30 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 31 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 32 1 0.00 0.00 0.00 -0.04 -0.11 -0.11 0.00 0.01 0.01 33 1 0.00 0.00 0.00 0.40 0.87 0.20 0.00 -0.00 0.00 34 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 35 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 37 1 0.47 0.75 -0.45 0.00 0.00 -0.00 -0.00 -0.00 0.00 38 1 0.02 0.06 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 40 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 42 1 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Molecular mass: 421.08089 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5643.07279******************** X -0.33649 -0.61289 0.71494 Y 0.04663 0.74744 0.66269 Z 0.94053 -0.25633 0.22292 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01535 0.00306 0.00296 Rotational constants (GHZ): 0.31982 0.06374 0.06161 Zero-point vibrational energy 812315.5 (Joules/Mol) 194.14805 (Kcal/Mol) Warning -- explicit consideration of 39 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.52 24.31 40.69 53.90 71.43 (Kelvin) 78.04 82.28 121.39 130.04 136.57 185.31 211.82 231.08 251.25 271.36 298.91 331.94 369.43 379.16 418.03 435.74 452.27 464.23 506.17 554.99 577.62 599.09 607.63 663.66 670.77 692.72 746.35 776.81 784.99 807.16 825.77 832.32 843.86 891.99 899.66 934.53 946.90 959.04 961.34 1001.48 1004.79 1018.00 1035.67 1077.07 1088.09 1135.01 1151.65 1165.51 1174.69 1247.56 1248.96 1267.92 1278.55 1282.73 1284.06 1322.47 1337.73 1358.86 1367.47 1425.10 1439.19 1448.10 1470.37 1476.47 1505.50 1508.89 1526.19 1589.55 1621.30 1661.57 1711.37 1720.23 1749.69 1751.98 1777.75 1791.06 1803.13 1818.16 1826.61 1852.51 1906.35 1911.70 1936.77 1937.37 1951.31 1971.11 1977.29 1994.02 2003.20 2016.48 2070.18 2119.33 2128.56 2146.83 2194.21 2208.19 2237.38 2294.58 2297.34 2313.88 2377.77 2391.12 2449.38 2571.85 3454.19 4488.33 4584.79 4629.32 4647.03 4652.12 4659.73 4672.53 4689.39 4711.08 4741.50 4748.86 4757.69 5093.35 Zero-point correction= 0.309395 (Hartree/Particle) Thermal correction to Energy= 0.333846 Thermal correction to Enthalpy= 0.334790 Thermal correction to Gibbs Free Energy= 0.251157 Sum of electronic and zero-point Energies= -1753.808277 Sum of electronic and thermal Energies= -1753.783825 Sum of electronic and thermal Enthalpies= -1753.782881 Sum of electronic and thermal Free Energies= -1753.866515 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 209.492 93.434 176.022 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 36.791 Vibrational 207.714 87.472 95.228 Vibration 1 0.593 1.987 7.737 Vibration 2 0.593 1.986 6.969 Vibration 3 0.593 1.984 5.946 Vibration 4 0.594 1.982 5.389 Vibration 5 0.595 1.978 4.831 Vibration 6 0.596 1.976 4.656 Vibration 7 0.596 1.975 4.552 Vibration 8 0.601 1.960 3.787 Vibration 9 0.602 1.956 3.652 Vibration 10 0.603 1.953 3.556 Vibration 11 0.611 1.924 2.964 Vibration 12 0.617 1.906 2.708 Vibration 13 0.622 1.891 2.543 Vibration 14 0.627 1.874 2.385 Vibration 15 0.633 1.856 2.242 Vibration 16 0.641 1.829 2.063 Vibration 17 0.652 1.794 1.873 Vibration 18 0.666 1.751 1.684 Vibration 19 0.670 1.740 1.638 Vibration 20 0.687 1.691 1.471 Vibration 21 0.694 1.668 1.401 Vibration 22 0.702 1.646 1.339 Vibration 23 0.708 1.630 1.297 Vibration 24 0.728 1.572 1.158 Vibration 25 0.754 1.501 1.017 Vibration 26 0.767 1.467 0.957 Vibration 27 0.780 1.435 0.904 Vibration 28 0.785 1.422 0.884 Vibration 29 0.819 1.336 0.762 Vibration 30 0.824 1.325 0.748 Vibration 31 0.838 1.291 0.706 Vibration 32 0.874 1.208 0.613 Vibration 33 0.895 1.162 0.565 Vibration 34 0.901 1.149 0.553 Vibration 35 0.917 1.116 0.522 Vibration 36 0.930 1.088 0.497 Vibration 37 0.935 1.078 0.488 Vibration 38 0.944 1.061 0.473 Vibration 39 0.980 0.990 0.417 Q Log10(Q) Ln(Q) Total Bot 0.299187-115 -115.524058 -266.003974 Total V=0 0.613002D+27 26.787462 61.680410 Vib (Bot) 0.359705-131 -131.444053 -302.661117 Vib (Bot) 1 0.180476D+02 1.256420 2.893014 Vib (Bot) 2 0.122622D+02 1.088568 2.506520 Vib (Bot) 3 0.732141D+01 0.864595 1.990804 Vib (Bot) 4 0.552427D+01 0.742275 1.709150 Vib (Bot) 5 0.416386D+01 0.619496 1.426443 Vib (Bot) 6 0.380962D+01 0.580881 1.337528 Vib (Bot) 7 0.361223D+01 0.557776 1.284326 Vib (Bot) 8 0.243930D+01 0.387266 0.891713 Vib (Bot) 9 0.227477D+01 0.356938 0.821880 Vib (Bot) 10 0.216423D+01 0.335303 0.772065 Vib (Bot) 11 0.158335D+01 0.199578 0.459544 Vib (Bot) 12 0.137842D+01 0.139383 0.320941 Vib (Bot) 13 0.125849D+01 0.099848 0.229909 Vib (Bot) 14 0.115227D+01 0.061553 0.141730 Vib (Bot) 15 0.106170D+01 0.026003 0.059874 Vib (Bot) 16 0.956871D+00 -0.019147 -0.044087 Vib (Bot) 17 0.853432D+00 -0.068831 -0.158489 Vib (Bot) 18 0.757641D+00 -0.120537 -0.277546 Vib (Bot) 19 0.735763D+00 -0.133262 -0.306847 Vib (Bot) 20 0.657983D+00 -0.181786 -0.418577 Vib (Bot) 21 0.626929D+00 -0.202782 -0.466922 Vib (Bot) 22 0.600022D+00 -0.221833 -0.510788 Vib (Bot) 23 0.581685D+00 -0.235312 -0.541826 Vib (Bot) 24 0.523820D+00 -0.280818 -0.646608 Vib (Bot) 25 0.466842D+00 -0.330831 -0.761765 Vib (Bot) 26 0.443483D+00 -0.353123 -0.813096 Vib (Bot) 27 0.422861D+00 -0.373802 -0.860711 Vib (Bot) 28 0.415027D+00 -0.381923 -0.879411 Vib (Bot) 29 0.368353D+00 -0.433736 -0.998714 Vib (Bot) 30 0.362955D+00 -0.440147 -1.013476 Vib (Bot) 31 0.346936D+00 -0.459750 -1.058614 Vib (Bot) 32 0.311528D+00 -0.506503 -1.166267 Vib (Bot) 33 0.293471D+00 -0.532434 -1.225976 Vib (Bot) 34 0.288850D+00 -0.539327 -1.241847 Vib (Bot) 35 0.276772D+00 -0.557878 -1.284561 Vib (Bot) 36 0.267114D+00 -0.573303 -1.320080 Vib (Bot) 37 0.263809D+00 -0.578710 -1.332529 Vib (Bot) 38 0.258115D+00 -0.588188 -1.354352 Vib (Bot) 39 0.235892D+00 -0.627286 -1.444380 Vib (V=0) 0.736999D+11 10.867467 25.023267 Vib (V=0) 1 0.185545D+02 1.268450 2.920715 Vib (V=0) 2 0.127724D+02 1.106271 2.547284 Vib (V=0) 3 0.783847D+01 0.894231 2.059043 Vib (V=0) 4 0.604685D+01 0.781529 1.799537 Vib (V=0) 5 0.469378D+01 0.671522 1.546237 Vib (V=0) 6 0.434229D+01 0.637719 1.468401 Vib (V=0) 7 0.414667D+01 0.617700 1.422306 Vib (V=0) 8 0.299002D+01 0.475674 1.095280 Vib (V=0) 9 0.282907D+01 0.451644 1.039949 Vib (V=0) 10 0.272124D+01 0.434766 1.001087 Vib (V=0) 11 0.216042D+01 0.334539 0.770304 Vib (V=0) 12 0.196631D+01 0.293651 0.676157 Vib (V=0) 13 0.185417D+01 0.268150 0.617439 Vib (V=0) 14 0.175607D+01 0.244542 0.563079 Vib (V=0) 15 0.167355D+01 0.223638 0.514945 Vib (V=0) 16 0.157963D+01 0.198555 0.457191 Vib (V=0) 17 0.148911D+01 0.172928 0.398181 Vib (V=0) 18 0.140776D+01 0.148527 0.341996 Vib (V=0) 19 0.138958D+01 0.142883 0.329000 Vib (V=0) 20 0.132640D+01 0.122675 0.282470 Vib (V=0) 21 0.130190D+01 0.114577 0.263823 Vib (V=0) 22 0.128104D+01 0.107563 0.247674 Vib (V=0) 23 0.126704D+01 0.102792 0.236687 Vib (V=0) 24 0.122415D+01 0.087833 0.202243 Vib (V=0) 25 0.118406D+01 0.073374 0.168951 Vib (V=0) 26 0.116834D+01 0.067569 0.155583 Vib (V=0) 27 0.115484D+01 0.062521 0.143959 Vib (V=0) 28 0.114981D+01 0.060624 0.139593 Vib (V=0) 29 0.112103D+01 0.049619 0.114252 Vib (V=0) 30 0.111785D+01 0.048383 0.111406 Vib (V=0) 31 0.110858D+01 0.044765 0.103076 Vib (V=0) 32 0.108911D+01 0.037071 0.085360 Vib (V=0) 33 0.107976D+01 0.033329 0.076742 Vib (V=0) 34 0.107744D+01 0.032392 0.074586 Vib (V=0) 35 0.107149D+01 0.029989 0.069052 Vib (V=0) 36 0.106688D+01 0.028114 0.064736 Vib (V=0) 37 0.106533D+01 0.027483 0.063282 Vib (V=0) 38 0.106269D+01 0.026408 0.060806 Vib (V=0) 39 0.105285D+01 0.022367 0.051502 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.244902D+08 7.388993 17.013785 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001049 0.000000131 -0.000000479 2 9 0.000000606 0.000001976 -0.000000447 3 9 0.000001285 -0.000000230 0.000000652 4 8 -0.000000527 -0.000000097 -0.000000180 5 1 -0.000000484 0.000000003 -0.000000192 6 7 0.000000819 -0.000000327 0.000000472 7 7 -0.000000026 -0.000000251 0.000000086 8 7 0.000000386 -0.000000560 0.000000348 9 7 -0.000000245 -0.000000207 -0.000000042 10 7 -0.000000537 -0.000000364 -0.000000073 11 6 0.000000273 -0.000000102 0.000000136 12 6 0.000000858 -0.000000605 0.000000553 13 6 0.000000236 -0.000000786 0.000000343 14 6 0.000000046 -0.000000252 0.000000080 15 6 0.000000481 0.000000327 0.000000069 16 6 0.000000321 0.000000892 -0.000000181 17 6 0.000000739 0.000001327 -0.000000168 18 6 0.000001354 0.000001297 0.000000074 19 6 0.000001701 0.000000677 0.000000395 20 6 0.000001179 0.000000327 0.000000334 21 6 0.000000085 -0.000000262 0.000000187 22 6 -0.000000362 -0.000000149 -0.000000075 23 6 -0.000001211 0.000000116 -0.000000535 24 6 -0.000000741 -0.000000064 -0.000000277 25 6 -0.000000695 -0.000000129 -0.000000242 26 6 -0.000001194 0.000000004 -0.000000470 27 6 -0.000001131 -0.000000021 -0.000000433 28 6 -0.000000617 -0.000000242 -0.000000132 29 6 -0.000000149 -0.000000417 0.000000109 30 6 -0.000000168 -0.000000315 0.000000053 31 6 -0.000000546 -0.000000348 -0.000000182 32 1 0.000000076 0.000000144 -0.000000017 33 1 0.000001251 -0.000000845 0.000000797 34 1 -0.000000145 0.000000952 -0.000000398 35 1 0.000001550 0.000001639 0.000000088 36 1 0.000000403 -0.000000594 0.000000370 37 1 -0.000001635 0.000000256 -0.000000751 38 1 -0.000001580 0.000000150 -0.000000699 39 1 -0.000001500 0.000000044 -0.000000631 40 1 0.000000271 -0.000000543 0.000000296 41 1 0.000000188 -0.000000429 0.000000224 42 1 0.000000612 -0.000000971 0.000000595 43 1 -0.000000176 -0.000001154 0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001976 RMS 0.000000656 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000117 RMS 0.000000015 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00070 0.00213 0.00246 0.00323 0.00611 Eigenvalues --- 0.00833 0.01169 0.01408 0.01585 0.01668 Eigenvalues --- 0.01678 0.01817 0.01928 0.01935 0.02078 Eigenvalues --- 0.02158 0.02236 0.02375 0.02414 0.02453 Eigenvalues --- 0.02493 0.02501 0.02619 0.02761 0.02782 Eigenvalues --- 0.02856 0.02969 0.03207 0.03401 0.03460 Eigenvalues --- 0.03838 0.03848 0.03882 0.04043 0.04432 Eigenvalues --- 0.05282 0.05837 0.06245 0.06313 0.06722 Eigenvalues --- 0.07513 0.08100 0.08377 0.08708 0.09941 Eigenvalues --- 0.10414 0.10553 0.11313 0.11353 0.11479 Eigenvalues --- 0.11857 0.12046 0.12118 0.12193 0.12961 Eigenvalues --- 0.12977 0.15003 0.16036 0.16418 0.16937 Eigenvalues --- 0.17230 0.18095 0.18269 0.18857 0.19407 Eigenvalues --- 0.19430 0.19859 0.20138 0.20569 0.21001 Eigenvalues --- 0.21707 0.22044 0.23547 0.24730 0.25503 Eigenvalues --- 0.26631 0.27084 0.27307 0.27933 0.29105 Eigenvalues --- 0.30507 0.30796 0.31119 0.31885 0.33870 Eigenvalues --- 0.34699 0.35199 0.35658 0.35992 0.36457 Eigenvalues --- 0.36782 0.36915 0.36987 0.37308 0.37428 Eigenvalues --- 0.37611 0.37792 0.38029 0.38141 0.38270 Eigenvalues --- 0.38359 0.38749 0.41418 0.43317 0.44024 Eigenvalues --- 0.44170 0.44643 0.45181 0.46551 0.46739 Eigenvalues --- 0.48320 0.48552 0.48871 0.50264 0.52898 Eigenvalues --- 0.53375 0.53481 0.54585 0.56880 0.59429 Eigenvalues --- 0.62003 0.63634 1.30382 Angle between quadratic step and forces= 81.17 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000968 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29557 -0.00000 0.00000 -0.00000 -0.00000 3.29557 R2 3.24120 -0.00000 0.00000 -0.00000 -0.00000 3.24120 R3 2.54029 -0.00000 0.00000 -0.00000 -0.00000 2.54029 R4 2.55829 -0.00000 0.00000 -0.00000 -0.00000 2.55829 R5 1.85474 -0.00000 0.00000 0.00000 0.00000 1.85474 R6 2.60681 0.00000 0.00000 0.00000 0.00000 2.60681 R7 2.55792 -0.00000 0.00000 -0.00000 -0.00000 2.55792 R8 2.49624 -0.00000 0.00000 -0.00000 -0.00000 2.49624 R9 2.56060 0.00000 0.00000 0.00000 0.00000 2.56060 R10 2.49279 0.00000 0.00000 0.00000 0.00000 2.49279 R11 2.53195 -0.00000 0.00000 -0.00000 -0.00000 2.53195 R12 2.74691 -0.00000 0.00000 -0.00000 -0.00000 2.74691 R13 2.45478 -0.00000 0.00000 -0.00000 -0.00000 2.45478 R14 2.60328 0.00000 0.00000 0.00000 0.00000 2.60328 R15 2.18724 0.00000 0.00000 0.00000 0.00000 2.18724 R16 2.04198 -0.00000 0.00000 -0.00000 -0.00000 2.04198 R17 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R18 2.86518 0.00000 0.00000 0.00000 0.00000 2.86518 R19 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R20 2.06509 -0.00000 0.00000 -0.00000 -0.00000 2.06509 R21 2.95841 0.00000 0.00000 -0.00000 -0.00000 2.95841 R22 2.77473 0.00000 0.00000 0.00000 0.00000 2.77473 R23 2.79624 0.00000 0.00000 0.00000 0.00000 2.79624 R24 2.77770 -0.00000 0.00000 -0.00000 -0.00000 2.77770 R25 2.98461 0.00000 0.00000 0.00000 0.00000 2.98461 R26 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73508 0.00000 0.00000 0.00000 0.00000 2.73508 R29 2.54658 0.00000 0.00000 -0.00000 -0.00000 2.54658 R30 2.05703 0.00000 0.00000 0.00000 0.00000 2.05703 R31 2.51741 -0.00000 0.00000 -0.00000 -0.00000 2.51741 R32 2.79159 0.00000 0.00000 0.00000 0.00000 2.79159 R33 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R34 2.57982 0.00000 0.00000 0.00000 0.00000 2.57982 R35 2.04000 0.00000 0.00000 0.00000 0.00000 2.04000 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R38 2.64287 0.00000 0.00000 0.00000 0.00000 2.64287 R39 2.61410 -0.00000 0.00000 -0.00000 -0.00000 2.61410 R40 2.04790 0.00000 0.00000 0.00000 0.00000 2.04790 R41 2.64263 -0.00000 0.00000 -0.00000 -0.00000 2.64263 R42 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R43 2.64066 -0.00000 0.00000 -0.00000 -0.00000 2.64066 R44 2.70951 -0.00000 0.00000 -0.00000 -0.00000 2.70951 R45 2.61595 -0.00000 0.00000 0.00000 0.00000 2.61595 R46 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R47 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 A1 1.55341 -0.00000 0.00000 -0.00000 -0.00000 1.55341 A2 1.86988 -0.00000 0.00000 -0.00000 -0.00000 1.86988 A3 1.79670 0.00000 0.00000 0.00000 0.00000 1.79670 A4 1.79596 -0.00000 0.00000 -0.00000 -0.00000 1.79596 A5 1.90759 0.00000 0.00000 -0.00000 -0.00000 1.90759 A6 2.09493 0.00000 0.00000 0.00000 0.00000 2.09493 A7 2.28055 -0.00000 0.00000 -0.00000 -0.00000 2.28055 A8 1.95509 -0.00000 0.00000 -0.00000 -0.00000 1.95509 A9 1.99818 -0.00000 0.00000 -0.00000 -0.00000 1.99818 A10 2.15915 0.00000 0.00000 0.00000 0.00000 2.15915 A11 2.12586 -0.00000 0.00000 -0.00000 -0.00000 2.12586 A12 1.92630 0.00000 0.00000 0.00000 0.00000 1.92630 A13 2.21175 -0.00000 0.00000 -0.00000 -0.00000 2.21175 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93156 -0.00000 0.00000 0.00000 0.00000 1.93156 A16 1.88905 -0.00000 0.00000 0.00000 0.00000 1.88905 A17 1.90171 0.00000 0.00000 0.00000 0.00000 1.90171 A18 1.96073 0.00000 0.00000 0.00000 0.00000 1.96073 A19 1.87438 -0.00000 0.00000 -0.00000 -0.00000 1.87438 A20 1.90566 0.00000 0.00000 -0.00000 -0.00000 1.90566 A21 1.97085 -0.00000 0.00000 -0.00000 -0.00000 1.97085 A22 2.00660 -0.00000 0.00000 0.00000 0.00000 2.00660 A23 2.00571 -0.00000 0.00000 -0.00000 -0.00000 2.00571 A24 2.12758 0.00000 0.00000 0.00000 0.00000 2.12758 A25 2.10743 0.00000 0.00000 -0.00000 -0.00000 2.10743 A26 2.03334 -0.00000 0.00000 0.00000 0.00000 2.03334 A27 2.15115 -0.00000 0.00000 -0.00000 -0.00000 2.15115 A28 1.94512 0.00000 0.00000 0.00000 0.00000 1.94512 A29 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A30 2.10308 0.00000 0.00000 0.00000 0.00000 2.10308 A31 2.10090 -0.00000 0.00000 -0.00000 -0.00000 2.10090 A32 2.08237 0.00000 0.00000 -0.00000 -0.00000 2.08237 A33 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A34 2.10817 0.00000 0.00000 0.00000 0.00000 2.10817 A35 2.07266 0.00000 0.00000 -0.00000 -0.00000 2.07266 A36 2.08603 -0.00000 0.00000 -0.00000 -0.00000 2.08603 A37 2.03041 -0.00000 0.00000 -0.00000 -0.00000 2.03041 A38 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A39 2.17374 0.00000 0.00000 0.00000 0.00000 2.17374 A40 2.13458 0.00000 0.00000 0.00000 0.00000 2.13458 A41 2.05494 -0.00000 0.00000 0.00000 0.00000 2.05494 A42 2.11606 0.00000 0.00000 0.00000 0.00000 2.11606 A43 2.10389 0.00000 0.00000 -0.00000 -0.00000 2.10389 A44 2.18899 -0.00000 0.00000 -0.00000 -0.00000 2.18899 A45 2.02706 -0.00000 0.00000 0.00000 0.00000 2.02706 A46 2.14808 -0.00000 0.00000 -0.00000 -0.00000 2.14808 A47 1.93097 -0.00000 0.00000 0.00000 0.00000 1.93097 A48 1.93977 0.00000 0.00000 0.00000 0.00000 1.93977 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19514 -0.00000 0.00000 -0.00000 -0.00000 2.19514 A51 2.09882 0.00000 0.00000 0.00000 0.00000 2.09882 A52 1.93399 -0.00000 0.00000 0.00000 0.00000 1.93399 A53 2.10042 0.00000 0.00000 0.00000 0.00000 2.10042 A54 2.24876 -0.00000 0.00000 -0.00000 -0.00000 2.24876 A55 1.99327 0.00000 0.00000 -0.00000 -0.00000 1.99327 A56 2.07751 0.00000 0.00000 0.00000 0.00000 2.07751 A57 2.21240 -0.00000 0.00000 -0.00000 -0.00000 2.21240 A58 2.12049 -0.00000 0.00000 -0.00000 -0.00000 2.12049 A59 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A60 2.07417 -0.00000 0.00000 -0.00000 -0.00000 2.07417 A61 2.10884 -0.00000 0.00000 0.00000 0.00000 2.10884 A62 2.10133 -0.00000 0.00000 -0.00000 -0.00000 2.10133 A63 2.07302 0.00000 0.00000 0.00000 0.00000 2.07302 A64 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A65 2.09906 -0.00000 0.00000 -0.00000 -0.00000 2.09906 A66 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A67 2.09357 0.00000 0.00000 -0.00000 -0.00000 2.09357 A68 2.09401 -0.00000 0.00000 0.00000 0.00000 2.09401 A69 2.09561 0.00000 0.00000 0.00000 0.00000 2.09561 A70 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A71 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A72 2.09943 -0.00000 0.00000 -0.00000 -0.00000 2.09943 A73 2.10875 -0.00000 0.00000 -0.00000 -0.00000 2.10875 A74 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A75 2.09840 0.00000 0.00000 -0.00000 -0.00000 2.09840 A76 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 A77 3.14190 -0.00000 0.00000 -0.00000 -0.00000 3.14190 D1 0.00965 -0.00000 0.00000 -0.00000 -0.00000 0.00965 D2 3.12617 0.00000 0.00000 -0.00000 -0.00000 3.12617 D3 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00834 D4 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D5 -0.81251 0.00000 0.00000 -0.00000 -0.00000 -0.81251 D6 1.73710 0.00000 0.00000 -0.00000 -0.00000 1.73710 D7 2.95829 -0.00000 0.00000 -0.00000 -0.00000 2.95829 D8 -0.00830 -0.00000 0.00000 -0.00000 -0.00000 -0.00830 D9 3.13388 -0.00000 0.00000 -0.00000 -0.00000 3.13388 D10 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D11 -3.13075 -0.00000 0.00000 -0.00000 -0.00000 -3.13075 D12 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D13 3.12682 -0.00000 0.00000 -0.00000 -0.00000 3.12682 D14 0.00520 0.00000 0.00000 0.00000 0.00000 0.00520 D15 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 D16 -0.00531 0.00000 0.00000 -0.00000 -0.00000 -0.00531 D17 3.13347 0.00000 0.00000 0.00000 0.00000 3.13347 D18 -3.12995 0.00000 0.00000 0.00000 0.00000 -3.12995 D19 0.00882 0.00000 0.00000 0.00000 0.00000 0.00882 D20 -0.87255 0.00000 0.00000 0.00000 0.00000 -0.87255 D21 -3.02817 0.00000 0.00000 0.00000 0.00000 -3.02817 D22 1.18465 0.00000 0.00000 0.00000 0.00000 1.18465 D23 2.25057 0.00000 0.00000 0.00000 0.00000 2.25057 D24 0.09494 0.00000 0.00000 0.00000 0.00000 0.09494 D25 -1.97542 -0.00000 0.00000 0.00000 0.00000 -1.97542 D26 -0.00811 -0.00000 0.00000 0.00000 0.00000 -0.00811 D27 -3.12616 -0.00000 0.00000 0.00000 0.00000 -3.12616 D28 0.00146 0.00000 0.00000 -0.00000 -0.00000 0.00146 D29 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D30 1.14774 0.00000 0.00000 0.00000 0.00000 1.14774 D31 -1.35553 0.00000 0.00000 -0.00000 -0.00000 -1.35553 D32 -2.66388 0.00000 0.00000 -0.00000 -0.00000 -2.66388 D33 -3.02174 0.00000 0.00000 0.00000 0.00000 -3.02174 D34 0.75818 0.00000 0.00000 0.00000 0.00000 0.75818 D35 -0.55017 -0.00000 0.00000 -0.00000 -0.00000 -0.55017 D36 -0.92609 0.00000 0.00000 0.00000 0.00000 -0.92609 D37 2.85383 0.00000 0.00000 -0.00000 -0.00000 2.85383 D38 1.54548 -0.00000 0.00000 -0.00000 -0.00000 1.54548 D39 -0.03978 0.00000 0.00000 0.00000 0.00000 -0.03978 D40 -2.56417 0.00000 0.00000 0.00000 0.00000 -2.56417 D41 2.45156 0.00000 0.00000 0.00000 0.00000 2.45156 D42 -0.07283 0.00000 0.00000 0.00000 0.00000 -0.07283 D43 0.09949 -0.00000 0.00000 -0.00000 -0.00000 0.09949 D44 2.67134 0.00000 0.00000 -0.00000 -0.00000 2.67134 D45 -2.35967 -0.00000 0.00000 -0.00000 -0.00000 -2.35967 D46 0.21218 0.00000 0.00000 0.00000 0.00000 0.21218 D47 -2.85956 0.00000 0.00000 -0.00000 -0.00000 -2.85957 D48 0.29633 0.00000 0.00000 -0.00000 -0.00000 0.29633 D49 -0.26482 -0.00000 0.00000 -0.00000 -0.00000 -0.26482 D50 2.89107 -0.00000 0.00000 -0.00000 -0.00000 2.89107 D51 2.31201 0.00000 0.00000 -0.00000 -0.00000 2.31201 D52 -0.81528 0.00000 0.00000 -0.00000 -0.00000 -0.81528 D53 0.04439 0.00000 0.00000 0.00000 0.00000 0.04439 D54 3.04965 0.00000 0.00000 0.00000 0.00000 3.04965 D55 -2.50707 0.00000 0.00000 0.00000 0.00000 -2.50707 D56 0.49819 0.00000 0.00000 0.00000 0.00000 0.49819 D57 1.20736 0.00000 0.00000 0.00000 0.00000 1.20737 D58 -2.07056 0.00000 0.00000 0.00000 0.00000 -2.07056 D59 -0.21056 0.00000 0.00000 0.00000 0.00000 -0.21056 D60 -2.56404 0.00000 0.00000 0.00000 0.00000 -2.56404 D61 2.31460 0.00000 0.00000 0.00000 0.00000 2.31460 D62 -0.03889 0.00000 0.00000 0.00000 0.00000 -0.03889 D63 3.13411 0.00000 0.00000 0.00000 0.00000 3.13411 D64 -0.20307 0.00000 0.00000 0.00000 0.00000 -0.20306 D65 -0.02193 0.00000 0.00000 -0.00000 -0.00000 -0.02193 D66 2.92408 0.00000 0.00000 0.00000 0.00000 2.92408 D67 -2.84461 -0.00000 0.00000 -0.00000 -0.00000 -2.84461 D68 0.47833 0.00000 0.00000 0.00000 0.00000 0.47833 D69 0.48858 -0.00000 0.00000 -0.00000 -0.00000 0.48858 D70 -2.47167 -0.00000 0.00000 0.00000 0.00000 -2.47167 D71 -0.26095 0.00000 0.00000 -0.00000 -0.00000 -0.26095 D72 2.68648 -0.00000 0.00000 -0.00000 -0.00000 2.68648 D73 2.75805 0.00000 0.00000 -0.00000 -0.00000 2.75805 D74 -0.24238 0.00000 0.00000 -0.00000 -0.00000 -0.24238 D75 -0.09830 0.00000 0.00000 0.00000 0.00000 -0.09829 D76 3.01678 0.00000 0.00000 0.00000 0.00000 3.01678 D77 1.23909 0.00000 0.00000 0.00000 0.00000 1.23909 D78 -1.92903 0.00000 0.00000 0.00000 0.00000 -1.92902 D79 -2.69401 0.00000 0.00000 0.00000 0.00000 -2.69400 D80 0.42107 0.00000 0.00000 0.00000 0.00000 0.42107 D81 0.00583 -0.00000 0.00000 -0.00000 -0.00000 0.00583 D82 -3.13555 -0.00000 0.00000 -0.00000 -0.00000 -3.13555 D83 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D84 -0.00052 -0.00000 0.00000 0.00000 0.00000 -0.00052 D85 -3.13423 0.00000 0.00000 0.00001 0.00001 -3.13422 D86 0.00737 0.00000 0.00000 0.00001 0.00001 0.00738 D87 0.00714 0.00000 0.00000 0.00001 0.00001 0.00715 D88 -3.13444 0.00000 0.00000 0.00001 0.00001 -3.13443 D89 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D90 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D91 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D92 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D93 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D94 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D95 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D96 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D98 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D99 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D100 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D103 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 D104 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D105 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D106 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D107 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D108 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D109 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D112 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.741214D-13 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7439 -DE/DX = 0.0 ! ! R2 R(1,23) 1.7152 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3443 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3538 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9815 -DE/DX = 0.0 ! ! R6 R(4,14) 1.3795 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3536 -DE/DX = 0.0 ! ! R8 R(6,12) 1.321 -DE/DX = 0.0 ! ! R9 R(7,8) 1.355 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3191 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3398 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4536 -DE/DX = 0.0 ! ! R13 R(9,22) 1.299 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3776 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1574 -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) 1.0852 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0928 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5655 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4683 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4797 -DE/DX = 0.0 ! ! R24 R(15,20) 1.4699 -DE/DX = 0.0 ! ! R25 R(15,21) 1.5794 -DE/DX = 0.0 ! ! R26 R(16,17) 1.344 -DE/DX = 0.0 ! ! R27 R(16,34) 1.0813 -DE/DX = 0.0 ! ! R28 R(17,18) 1.4473 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3476 -DE/DX = 0.0 ! ! R30 R(18,35) 1.0885 -DE/DX = 0.0 ! ! R31 R(19,20) 1.3322 -DE/DX = 0.0 ! ! R32 R(21,22) 1.4772 -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) 1.3985 -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) 1.3984 -DE/DX = 0.0 ! ! R42 R(27,39) 1.0837 -DE/DX = 0.0 ! ! R43 R(28,29) 1.3974 -DE/DX = 0.0 ! ! R44 R(28,31) 1.4338 -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) 89.0041 -DE/DX = 0.0 ! ! A2 A(5,4,14) 107.1363 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.9436 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.9009 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.2967 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.0308 -DE/DX = 0.0 ! ! A7 A(12,8,13) 130.6656 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.0183 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.4874 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.71 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.8026 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3691 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.724 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.9067 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.6702 -DE/DX = 0.0 ! ! A16 A(8,13,42) 108.2347 -DE/DX = 0.0 ! ! A17 A(8,13,43) 108.9599 -DE/DX = 0.0 ! ! A18 A(14,13,42) 112.3416 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.394 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.1861 -DE/DX = 0.0 ! ! A21 A(4,14,13) 112.9212 -DE/DX = 0.0 ! ! A22 A(4,14,15) 114.9699 -DE/DX = 0.0 ! ! A23 A(4,14,21) 114.9187 -DE/DX = 0.0 ! ! A24 A(13,14,15) 121.9016 -DE/DX = 0.0 ! ! A25 A(13,14,21) 120.7467 -DE/DX = 0.0 ! ! A26 A(14,15,16) 116.5019 -DE/DX = 0.0 ! ! A27 A(14,15,20) 123.2518 -DE/DX = 0.0 ! ! A28 A(16,15,20) 111.4471 -DE/DX = 0.0 ! ! A29 A(16,15,21) 119.2354 -DE/DX = 0.0 ! ! A30 A(20,15,21) 120.4974 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.3725 -DE/DX = 0.0 ! ! A32 A(15,16,34) 119.311 -DE/DX = 0.0 ! ! A33 A(17,16,34) 120.3114 -DE/DX = 0.0 ! ! A34 A(2,17,16) 120.789 -DE/DX = 0.0 ! ! A35 A(2,17,18) 118.7544 -DE/DX = 0.0 ! ! A36 A(16,17,18) 119.521 -DE/DX = 0.0 ! ! A37 A(17,18,19) 116.334 -DE/DX = 0.0 ! ! A38 A(17,18,35) 118.214 -DE/DX = 0.0 ! ! A39 A(19,18,35) 124.5463 -DE/DX = 0.0 ! ! A40 A(18,19,20) 122.3025 -DE/DX = 0.0 ! ! A41 A(3,20,15) 117.7396 -DE/DX = 0.0 ! ! A42 A(3,20,19) 121.2414 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.5438 -DE/DX = 0.0 ! ! A44 A(14,21,22) 125.4198 -DE/DX = 0.0 ! ! A45 A(14,21,36) 116.1418 -DE/DX = 0.0 ! ! A46 A(15,21,22) 123.0758 -DE/DX = 0.0 ! ! A47 A(15,21,36) 110.6362 -DE/DX = 0.0 ! ! A48 A(22,21,36) 111.1406 -DE/DX = 0.0 ! ! A49 A(1,22,9) 113.9589 -DE/DX = 0.0 ! ! A50 A(1,22,21) 125.7721 -DE/DX = 0.0 ! ! A51 A(9,22,21) 120.2535 -DE/DX = 0.0 ! ! A52 A(1,23,24) 110.8094 -DE/DX = 0.0 ! ! A53 A(1,23,37) 120.3451 -DE/DX = 0.0 ! ! A54 A(24,23,37) 128.8445 -DE/DX = 0.0 ! ! A55 A(9,24,23) 114.2059 -DE/DX = 0.0 ! ! A56 A(9,24,25) 119.0327 -DE/DX = 0.0 ! ! A57 A(23,24,25) 126.7614 -DE/DX = 0.0 ! ! A58 A(24,25,26) 121.4951 -DE/DX = 0.0 ! ! A59 A(24,25,30) 119.6635 -DE/DX = 0.0 ! ! A60 A(26,25,30) 118.8414 -DE/DX = 0.0 ! ! A61 A(25,26,27) 120.8274 -DE/DX = 0.0 ! ! A62 A(25,26,38) 120.3975 -DE/DX = 0.0 ! ! A63 A(27,26,38) 118.7751 -DE/DX = 0.0 ! ! A64 A(26,27,28) 119.7768 -DE/DX = 0.0 ! ! A65 A(26,27,39) 120.2674 -DE/DX = 0.0 ! ! A66 A(28,27,39) 119.9559 -DE/DX = 0.0 ! ! A67 A(27,28,29) 119.9524 -DE/DX = 0.0 ! ! A68 A(27,28,31) 119.9777 -DE/DX = 0.0 ! ! A69 A(29,28,31) 120.0698 -DE/DX = 0.0 ! ! A70 A(28,29,30) 119.7793 -DE/DX = 0.0 ! ! A71 A(28,29,40) 119.9319 -DE/DX = 0.0 ! ! A72 A(30,29,40) 120.2887 -DE/DX = 0.0 ! ! A73 A(25,30,29) 120.8226 -DE/DX = 0.0 ! ! A74 A(25,30,41) 118.9482 -DE/DX = 0.0 ! ! A75 A(29,30,41) 120.2292 -DE/DX = 0.0 ! ! A76 L(10,31,28,39,-1) 179.9891 -DE/DX = 0.0 ! ! A77 L(10,31,28,39,-2) 180.0177 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) 0.5527 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 179.1165 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.478 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.8614 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -46.5532 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) 99.5286 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 169.4974 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) -0.4754 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.5579 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) 0.4524 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) -179.3786 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) 0.0045 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) 179.1538 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.298 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.7346 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) -0.3041 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) 179.5346 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) -179.3331 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) 0.5056 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) -49.9933 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -173.5015 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) 67.8755 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) 128.9481 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 5.4399 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) -113.1832 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) -0.4649 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -179.1158 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) 0.0836 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.9275 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.7607 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -77.666 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -152.6288 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -173.1327 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 43.4406 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -31.5222 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -53.0611 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) 163.5122 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 88.5494 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.2792 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -146.9163 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 140.4639 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -4.1731 -DE/DX = 0.0 ! ! D43 D(4,14,21,22) 5.7002 -DE/DX = 0.0 ! ! D44 D(4,14,21,36) 153.0567 -DE/DX = 0.0 ! ! D45 D(13,14,21,22) -135.1993 -DE/DX = 0.0 ! ! D46 D(13,14,21,36) 12.1572 -DE/DX = 0.0 ! ! D47 D(14,15,16,17) -163.841 -DE/DX = 0.0 ! ! D48 D(14,15,16,34) 16.9785 -DE/DX = 0.0 ! ! D49 D(20,15,16,17) -15.1733 -DE/DX = 0.0 ! ! D50 D(20,15,16,34) 165.6462 -DE/DX = 0.0 ! ! D51 D(21,15,16,17) 132.4685 -DE/DX = 0.0 ! ! D52 D(21,15,16,34) -46.7119 -DE/DX = 0.0 ! ! D53 D(14,15,20,3) 2.5434 -DE/DX = 0.0 ! ! D54 D(14,15,20,19) 174.732 -DE/DX = 0.0 ! ! D55 D(16,15,20,3) -143.6445 -DE/DX = 0.0 ! ! D56 D(16,15,20,19) 28.5441 -DE/DX = 0.0 ! ! D57 D(21,15,20,3) 69.177 -DE/DX = 0.0 ! ! D58 D(21,15,20,19) -118.6345 -DE/DX = 0.0 ! ! D59 D(16,15,21,22) -12.0639 -DE/DX = 0.0 ! ! D60 D(16,15,21,36) -146.9086 -DE/DX = 0.0 ! ! D61 D(20,15,21,22) 132.6167 -DE/DX = 0.0 ! ! D62 D(20,15,21,36) -2.228 -DE/DX = 0.0 ! ! D63 D(15,16,17,2) 179.5711 -DE/DX = 0.0 ! ! D64 D(15,16,17,18) -11.6347 -DE/DX = 0.0 ! ! D65 D(34,16,17,2) -1.2567 -DE/DX = 0.0 ! ! D66 D(34,16,17,18) 167.5374 -DE/DX = 0.0 ! ! D67 D(2,17,18,19) -162.984 -DE/DX = 0.0 ! ! D68 D(2,17,18,35) 27.4061 -DE/DX = 0.0 ! ! D69 D(16,17,18,19) 27.9937 -DE/DX = 0.0 ! ! D70 D(16,17,18,35) -141.6163 -DE/DX = 0.0 ! ! D71 D(17,18,19,20) -14.9513 -DE/DX = 0.0 ! ! D72 D(35,18,19,20) 153.9241 -DE/DX = 0.0 ! ! D73 D(18,19,20,3) 158.0247 -DE/DX = 0.0 ! ! D74 D(18,19,20,15) -13.8873 -DE/DX = 0.0 ! ! D75 D(14,21,22,1) -5.6317 -DE/DX = 0.0 ! ! D76 D(14,21,22,9) 172.8488 -DE/DX = 0.0 ! ! D77 D(15,21,22,1) 70.9946 -DE/DX = 0.0 ! ! D78 D(15,21,22,9) -110.5249 -DE/DX = 0.0 ! ! D79 D(36,21,22,1) -154.3549 -DE/DX = 0.0 ! ! D80 D(36,21,22,9) 24.1256 -DE/DX = 0.0 ! ! D81 D(1,23,24,9) 0.334 -DE/DX = 0.0 ! ! D82 D(1,23,24,25) -179.6539 -DE/DX = 0.0 ! ! D83 D(37,23,24,9) 179.9579 -DE/DX = 0.0 ! ! D84 D(37,23,24,25) -0.03 -DE/DX = 0.0 ! ! D85 D(9,24,25,26) -179.5776 -DE/DX = 0.0 ! ! D86 D(9,24,25,30) 0.4229 -DE/DX = 0.0 ! ! D87 D(23,24,25,26) 0.4098 -DE/DX = 0.0 ! ! D88 D(23,24,25,30) -179.5897 -DE/DX = 0.0 ! ! D89 D(24,25,26,27) -179.977 -DE/DX = 0.0 ! ! D90 D(24,25,26,38) 0.0575 -DE/DX = 0.0 ! ! D91 D(30,25,26,27) 0.0225 -DE/DX = 0.0 ! ! D92 D(30,25,26,38) -179.943 -DE/DX = 0.0 ! ! D93 D(24,25,30,29) 179.995 -DE/DX = 0.0 ! ! D94 D(24,25,30,41) 0.0006 -DE/DX = 0.0 ! ! D95 D(26,25,30,29) -0.0045 -DE/DX = 0.0 ! ! D96 D(26,25,30,41) -179.9989 -DE/DX = 0.0 ! ! D97 D(25,26,27,28) -0.0234 -DE/DX = 0.0 ! ! D98 D(25,26,27,39) 179.9972 -DE/DX = 0.0 ! ! D99 D(38,26,27,28) 179.9426 -DE/DX = 0.0 ! ! D100 D(38,26,27,39) -0.0368 -DE/DX = 0.0 ! ! D101 D(26,27,28,29) 0.0062 -DE/DX = 0.0 ! ! D102 D(26,27,28,31) -179.975 -DE/DX = 0.0 ! ! D103 D(39,27,28,29) 179.9856 -DE/DX = 0.0 ! ! D104 D(39,27,28,31) 0.0044 -DE/DX = 0.0 ! ! D105 D(27,28,29,30) 0.0116 -DE/DX = 0.0 ! ! D106 D(27,28,29,40) 179.9974 -DE/DX = 0.0 ! ! D107 D(31,28,29,30) 179.9927 -DE/DX = 0.0 ! ! D108 D(31,28,29,40) -0.0214 -DE/DX = 0.0 ! ! D109 D(28,29,30,25) -0.0124 -DE/DX = 0.0 ! ! D110 D(28,29,30,41) 179.982 -DE/DX = 0.0 ! ! D111 D(40,29,30,25) -179.9982 -DE/DX = 0.0 ! ! D112 D(40,29,30,41) -0.0038 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.265498D+01 0.674828D+01 0.225098D+02 x 0.138881D+01 0.353001D+01 0.117749D+02 y -0.197068D+01 -0.500896D+01 -0.167081D+02 z -0.111200D+01 -0.282641D+01 -0.942790D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.348079D+03 0.515800D+02 0.573905D+02 aniso 0.188940D+03 0.279980D+02 0.311520D+02 xx 0.259957D+03 0.385217D+02 0.428612D+02 yx 0.359105D+01 0.532139D+00 0.592084D+00 yy 0.356234D+03 0.527884D+02 0.587350D+02 zx -0.645726D+02 -0.956868D+01 -0.106466D+02 zy 0.245665D+02 0.364039D+01 0.405048D+01 zz 0.428047D+03 0.634300D+02 0.705754D+02 ---------------------------------------------------------------------- Dipole orientation: 16 12.58231092 3.26135304 -11.49556161 9 6.08213800 -3.24179011 -15.15850407 9 14.75959372 -7.68464198 -12.96419691 8 12.54490335 -1.34716418 -8.72527034 1 11.87648923 -2.47069290 -7.40960870 7 12.91792342 -9.94172851 -5.87314513 7 12.46931103 -5.71856764 -5.95398594 7 14.38328078 -6.43954131 -7.49462474 7 15.34861811 2.11429096 -15.30198364 7 19.44543016 11.05826812 -25.79572304 6 11.64928201 -7.88530012 -5.03374458 6 14.61123219 -8.96017457 -7.42249190 6 15.78364214 -4.55569239 -8.92136549 6 13.99366518 -2.81168101 -10.32268026 6 12.64870059 -3.63487934 -12.82579491 6 9.98569239 -2.83868128 -13.13147567 6 8.50803332 -3.94148192 -14.87822452 6 9.63767463 -5.56017297 -16.77148063 6 11.79190703 -6.74399981 -16.10595351 6 13.13514395 -6.06006379 -14.08969657 6 14.78304240 -1.55466253 -12.66702216 6 14.34271563 1.13056701 -13.29041539 6 13.27069277 5.56969504 -13.66421106 6 14.76127684 4.63804671 -15.55250575 6 15.75287314 6.04632905 -17.74304074 6 15.23084751 8.61607792 -18.08467088 6 16.17396371 9.91160967 -20.15001051 6 17.66935704 8.64491941 -21.92280419 6 18.20498220 6.07900744 -21.60294128 6 17.25065959 4.80119375 -19.52938112 6 18.65196472 9.98003051 -24.06603107 1 10.09012634 -7.97452263 -3.71816779 1 16.00488458 -9.97890121 -8.51074044 1 9.24723286 -1.34240992 -11.95185751 1 8.89475249 -5.48024616 -18.68799578 1 16.52010690 -2.23555947 -13.51620873 1 12.55202956 7.46290666 -13.41750559 1 14.07693432 9.62823069 -16.72896775 1 15.75886007 11.90169755 -20.39774394 1 19.36400523 5.09784600 -22.97739129 1 17.65651853 2.81323426 -19.26832754 1 17.06905007 -5.53300626 -10.18566121 1 16.87532653 -3.39438370 -7.60828705 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.265498D+01 0.674828D+01 0.225098D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.265498D+01 0.674828D+01 0.225098D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.348079D+03 0.515800D+02 0.573905D+02 aniso 0.188940D+03 0.279980D+02 0.311520D+02 xx 0.267255D+03 0.396031D+02 0.440643D+02 yx 0.147937D+02 0.219220D+01 0.243916D+01 yy 0.393716D+03 0.583427D+02 0.649150D+02 zx -0.662144D+02 -0.981196D+01 -0.109173D+02 zy -0.486772D+02 -0.721321D+01 -0.802578D+01 zz 0.383268D+03 0.567944D+02 0.631923D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RCAM-B3LYP\6-31G(d,p)\C21H13F2 N5O1S1\JACOL\27-Mar-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check G enChk RCAM-B3LYP/6-31G(d,p) Freq\\gaussian input\\0,1\S,1.7197900181,5 .2816953729,7.3117917186\F,-1.1287824063,7.8841601567,3.769972886\F,3. 8283405204,9.716994652,3.9405633065\O,3.1380336056,5.6798921606,4.8772 762764\H,3.379431068,5.4300024925,3.9593453077\N,5.331463201,7.3956364 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D'ARCUEIL, 2, 207 (1808) Job cpu time: 0 days 3 hours 24 minutes 47.8 seconds. Elapsed time: 0 days 0 hours 51 minutes 14.8 seconds. File lengths (MBytes): RWF= 1413 Int= 0 D2E= 0 Chk= 36 Scr= 1 Normal termination of Gaussian 16 at Mon Mar 27 14:03:28 2023.